Phonix
Collection
Database for Anharmonic Phonon Interactions • 2 items • Updated
Datasets:
mp_id large_string | input_dir large_string | formula large_string | spg_number int64 | natoms_prim int64 | natoms_conv int64 | natoms_sc int64 | trans_conv2prim large_string | trans_conv2sc large_string | structure large_string | volume[A^3] float64 | nac int64 | volume_relaxation int64 | scph int64 | four int64 | kappa_type large_string | qmesh large_string | kp[W/mK] float64 | kc[W/mK] float64 | klat[W/mK] float64 | min_phfreq[cm^-1] float64 | max_phfreq[cm^-1] float64 | fc2_error[%] float64 | fc3_error[%] float64 | calc_time[sec] float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
mp-1000 | mp-1000 | BaTe | 225 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 3.4848249349999993, 3.4848249349999993], [3.4848249349999993, 0.0, 3.4848249349999993], [3.4848249349999993, 3.4848249349999993, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["Te", "Ba"], "pbc": [true, true, true]} | 84.639462 | 2 | 0 | 0 | 0 | 3ph | 16x16x16 | 5.385133 | 0.0333 | 5.418433 | 0 | 120.5538 | 1.11169 | 0.210506 | 1,554.47 |
mp-111 | mp-111 | Ne | 225 | 1 | 4 | 108 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[3, 0, 0], [0, 3, 0], [0, 0, 3]] | {"cell": [[0.0, 2.3368254431267275, 2.3368254431267275], [2.3368254431267275, 0.0, 2.3368254431267275], [2.3368254431267275, 2.3368254431267275, 0.0]], "positions": [[0.0, 0.0, 0.0]], "symbols": ["Ne"], "pbc": [true, true, true]} | 25.521654 | 2 | 1 | 0 | 0 | 3ph | 24x24x24 | 1.3213 | 0.0062 | 1.3275 | 0 | 45.38689 | 92.6643 | 64.2398 | 5,506.92 |
mp-111 | mp-111-2 | Ne | 225 | 1 | 4 | 108 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[3, 0, 0], [0, 3, 0], [0, 0, 3]] | {"cell": [[0.0, 2.275278705, 2.275278705], [2.275278705, 0.0, 2.275278705], [2.275278705, 2.275278705, 0.0]], "positions": [[0.0, 0.0, 0.0]], "symbols": ["Ne"], "pbc": [true, true, true]} | 23.55775 | 2 | 0 | 0 | 0 | null | null | null | null | null | -16.17707 | 47.16004 | 5.26701 | null | 253.86 |
mp-137 | mp-137 | Ge | 96 | 12 | 12 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[5.903633535501496, 0.0, 0.0], [0.0, 5.903633535501496, 0.0], [0.0, 0.0, 6.982174493464877]], "positions": [[0.59013853, 0.59013853, 0.0], [0.9098614700000002, 0.09013853000000001, 0.7500000000000001], [0.09013853000000001, 0.9098614700000002, 0.25], [0.40986147000000017, 0.40986147000000017, 0.5], [0.67275856, 0.87058737, 0.26051332], [0.6294126300000001, 0.1727585599999999, 0.01051332], [0.37058737, 0.8272414400000002, 0.51051332], [0.1727585599999999, 0.6294126300000001, 0.98948668], [0.8272414400000002, 0.37058737, 0.48948668], [0.32724144000000027, 0.1294126300000001, 0.7605133199999999], [0.87058737, 0.67275856, 0.73948668], [0.1294126300000001, 0.32724144000000027, 0.23948668]], "symbols": ["Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge"], "pbc": [true, true, true]} | 243.348952 | 2 | 1 | 0 | 0 | null | null | null | null | null | -2.703255 | 284.7671 | 1.26724 | null | 157,882.38 |
mp-137 | mp-137-2 | Ge | 96 | 12 | 12 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[5.89250016, 0.0, 0.0], [0.0, 5.89250016, 0.0], [0.0, 0.0, 6.96900715]], "positions": [[0.5901385299999998, 0.5901385299999998, 0.0], [0.9098614700000002, 0.0901385299999999, 0.75], [0.0901385299999999, 0.9098614700000002, 0.25], [0.40986147000000017, 0.40986147000000017, 0.5], [0.6727585600000001, 0.8705873699999997, 0.2605133199999999], [0.6294126300000003, 0.1727585600000001, 0.010513319999999798], [0.3705873699999997, 0.8272414399999999, 0.5105133199999999], [0.1727585600000001, 0.6294126300000003, 0.98948668], [0.8272414399999999, 0.3705873699999997, 0.4894866800000001], [0.3272414399999999, 0.1294126300000003, 0.7605133199999997], [0.8705873699999997, 0.6727585600000001, 0.7394866799999997], [0.1294126300000003, 0.3272414399999999, 0.2394866800000001]], "symbols": ["Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "Ge"], "pbc": [true, true, true]} | 241.974787 | 2 | 0 | 0 | 0 | null | null | null | null | null | -2.63083 | 284.7633 | 1.26862 | null | 17,678.16 |
mp-14 | mp-14 | Se | 1 | 3 | 3 | 144 | [[1.0, -5.997821952458876e-17, 4.849257440068566e-21], [0.0, 1.0, -1.1844971684587246e-20], [0.0, 0.0, 0.9999999999999999]] | [[4, 0, 0], [0, 4, 0], [0, 0, 3]] | {"cell": [[4.03009627, 0.0, 0.0], [-2.01502973, 3.49018732, 0.0], [-5.88499999997e-05, -4.36399999999e-05, 5.133314539999994]], "positions": [[0.7501685199999992, 0.7501709099999982, 0.3333315599999996], [0.2498321400000001, 7.099999999999999e-07, 0.66666798], [0.9999983299999992, 0.2498283699999994, 4.6e-07]], "symbols": ["Se", "Se", "Se"], "pbc": [true, true, true]} | 72.204129 | 2 | 0 | 0 | 0 | null | null | null | null | null | -15.20353 | 221.4348 | 1.28032 | null | 7,924.24 |
mp-147 | mp-147 | Se | 148 | 6 | 18 | 144 | [[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[5.350898851112131, 3.0893428920960475, 1.5103773945789962], [-5.350898851112131, 3.0893428920960475, 1.5103773945789962], [-0.0, -6.178685784192095, 1.5103773945789962]], "positions": [[0.1691226033333333, 0.9106781100000008, 0.3053686866666659], [0.30536868666666606, 0.16912260333333334, 0.9106781100000004], [0.9106781100000008, 0.30536868666666606, 0.16912260333333326], [0.8308773966666666, 0.08932188999999938, 0.6946313133333337], [0.694631313333334, 0.8308773966666667, 0.08932188999999903], [0.08932188999999938, 0.6946313133333336, 0.8308773966666663]], "symbols": ["Se", "Se", "Se", "Se", "Se", "Se"], "pbc": [true, true, true]} | 149.806129 | 2 | 1 | 0 | 0 | 3ph | 13x13x13 | 1.4168 | 0.1173 | 1.5341 | 0 | 241.3993 | 1.37083 | 1.11232 | 14,873.84 |
mp-147 | mp-147-2 | Se | 148 | 6 | 18 | 144 | [[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[5.349588425260756, 3.088586317378004, 1.5100066633333329], [-5.349588425260757, 3.088586317378004, 1.5100066633333329], [1e-16, -6.177172634756008, 1.5100066633333329]], "positions": [[0.16912257666666694, 0.91067816, 0.30536870333333327], [0.3053687033333334, 0.1691225766666668, 0.91067816], [0.91067816, 0.3053687033333335, 0.169122576666667], [0.830877423333333, 0.08932183999999982, 0.6946312966666663], [0.6946312966666663, 0.830877423333333, 0.08932183999999993], [0.08932183999999997, 0.6946312966666663, 0.8308774233333329]], "symbols": ["Se", "Se", "Se", "Se", "Se", "Se"], "pbc": [true, true, true]} | 149.696011 | 2 | 0 | 0 | 0 | 3ph | 13x13x13 | 1.3106 | 0.1204 | 1.431 | 0 | 241.6585 | 1.36871 | 1.08215 | 7,541.88 |
mp-149 | mp-149 | Si | 227 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.718160530688804, 2.718160530688804], [2.718160530688804, 0.0, 2.718160530688804], [2.718160530688804, 2.718160530688804, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.75, 0.75, 0.75]], "symbols": ["Si", "Si"], "pbc": [true, true, true]} | 40.165696 | 2 | 1 | 0 | 0 | 3ph | 21x21x21 | 121.6084 | 0.026367 | 121.634767 | 0 | 509.4442 | 0.564307 | 0.065175 | 1,324.31 |
mp-149 | mp-149-2 | Si | 227 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.71728628, 2.71728628], [2.71728628, 0.0, 2.71728628], [2.71728628, 2.71728628, 0.0]], "positions": [[0.4999999999999999, 0.4999999999999999, 0.4999999999999999], [0.7500000000000001, 0.7500000000000001, 0.7499999999999999]], "symbols": ["Si", "Si"], "pbc": [true, true, true]} | 40.126953 | 2 | 0 | 0 | 0 | 3ph | 21x21x21 | 121.6645 | 0.0227 | 121.6872 | 0 | 509.9238 | 0.564374 | 0.065066 | 1,461.91 |
mp-154 | mp-154 | N2 | 198 | 8 | 8 | 64 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[5.790047675920018, 0.0, 0.0], [0.0, 5.790047675920018, 0.0], [0.0, 0.0, 5.790047675920018]], "positions": [[0.0554633399999998, 0.0554633399999998, 0.0554633399999998], [0.4445366600000002, 0.9445366600000002, 0.5554633399999998], [0.5554633399999998, 0.4445366600000002, 0.9445366600000002], [0.9445366600000002, 0.5554633399999998, 0.4445366600000002], [0.9445355999999998, 0.9445355999999998, 0.9445355999999998], [0.5554644000000002, 0.0554644000000002, 0.4445355999999998], [0.4445355999999998, 0.5554644000000002, 0.0554644000000002], [0.0554644000000002, 0.4445355999999998, 0.5554644000000002]], "symbols": ["N", "N", "N", "N", "N", "N", "N", "N"], "pbc": [true, true, true]} | 194.109334 | 2 | 1 | 0 | 0 | 3ph | 12x12x12 | 0.0256 | 0.1845 | 0.2101 | 0 | 2,430.408 | 1.86388 | 0.262661 | 26,489.99 |
mp-160 | mp-160 | B | 166 | 12 | 36 | 144 | [[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[2.4392950852194737, 1.408327674084394, 4.170123856666667], [-2.4392950852194737, 1.408327674084394, 4.170123856666667], [-0.0, -2.816655348168788, 4.170123856666667]], "positions": [[0.9893283500000006, 0.3462022000000007, 0.9893283500000005], [0.3462022000000005, 0.9893283500000003, 0.9893283500000005], [0.9893283500000006, 0.9893283500000006, 0.3462022000000005], [0.01067164999999953, 0.010671649999999465, 0.6537977999999995], [0.010671649999999549, 0.6537977999999994, 0.010671649999999632], [0.6537977999999997, 0.010671649999999573, 0.010671649999999632], [0.7782906700000006, 0.3704056700000002, 0.7782906700000001], [0.3704056700000006, 0.7782906700000002, 0.7782906700000001], [0.7782906700000006, 0.7782906700000004, 0.37040566999999985], [0.22170932999999973, 0.22170932999999957, 0.6295943299999996], [0.2217093299999997, 0.6295943299999998, 0.22170932999999968], [0.6295943299999996, 0.22170932999999957, 0.22170932999999973]], "symbols": ["B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B"], "pbc": [true, true, true]} | 85.954429 | 2 | 0 | 0 | 0 | 3ph | 16x16x16 | 101.5017 | 0.2388 | 101.7405 | 0 | 1,183.384 | 1.39785 | 0.37047 | 33,558.97 |
mp-160 | mp-160-2 | B | 166 | 12 | 36 | 144 | [[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[2.4394468669818696, 1.4084153053257715, 4.170383669418136], [-2.4394468669818696, 1.4084153053257715, 4.170383669418136], [-0.0, -2.816830610651543, 4.170383669418136]], "positions": [[0.9893283400000006, 0.3462022100000001, 0.9893283400000005], [0.3462022100000002, 0.9893283400000004, 0.9893283400000007], [0.9893283400000001, 0.9893283400000001, 0.34620221000000023], [0.010671659999999538, 0.010671659999999411, 0.6537977899999999], [0.010671659999999607, 0.6537977899999997, 0.010671659999999587], [0.6537977899999997, 0.010671659999999547, 0.010671659999999613], [0.7782906633333337, 0.37040568333333335, 0.778290663333334], [0.3704056833333337, 0.7782906633333339, 0.7782906633333339], [0.7782906633333339, 0.7782906633333336, 0.3704056833333335], [0.22170933666666592, 0.22170933666666637, 0.6295943166666664], [0.22170933666666623, 0.6295943166666667, 0.2217093366666661], [0.6295943166666664, 0.22170933666666626, 0.2217093366666661]], "symbols": ["B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B", "B"], "pbc": [true, true, true]} | 85.970482 | 2 | 1 | 0 | 0 | 3ph | 16x16x16 | 103.453233 | 0.2525 | 103.705733 | 0 | 1,183.118 | 1.39787 | 0.370999 | 41,340.48 |
mp-165 | mp-165 | Si | 194 | 4 | 4 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[4, 0, 0], [0, 4, 0], [0, 0, 2]] | {"cell": [[3.8290014282295424, 0.0, 0.0], [-1.9145007141147712, 3.3160125079736815, 0.0], [0.0, 0.0, 6.324208597420664]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.9371116999999994], [0.6666666666666667, 0.3333333333333333, 0.43711169999999955], [0.3333333333333333, 0.6666666666666667, 0.5628883000000006], [0.6666666666666667, 0.3333333333333334, 0.0628883000000006]], "symbols": ["Si", "Si", "Si", "Si"], "pbc": [true, true, true]} | 80.298582 | 2 | 1 | 0 | 0 | 3ph | 19x19x11 | 94.483367 | 0.036567 | 94.519933 | 0 | 503.2166 | 1.46256 | 0.265057 | 9,474.08 |
mp-165 | mp-165-2 | Si | 194 | 4 | 4 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[4, 0, 0], [0, 4, 0], [0, 0, 2]] | {"cell": [[3.8277729747403377, 0.0, 0.0], [-1.9138864873701689, 3.3149486360446625, 0.0], [0.0, 0.0, 6.32217965]], "positions": [[0.3333333333333331, 0.6666666666666666, 0.9371117000000002], [0.6666666666666663, 0.3333333333333333, 0.4371117], [0.3333333333333331, 0.6666666666666667, 0.5628882999999999], [0.6666666666666663, 0.3333333333333334, 0.0628882999999999]], "symbols": ["Si", "Si", "Si", "Si"], "pbc": [true, true, true]} | 80.221321 | 2 | 0 | 0 | 0 | 3ph | 19x19x11 | 92.925433 | 0.038933 | 92.964367 | 0 | 503.7078 | 1.46301 | 0.268724 | 5,199.18 |
mp-189 | mp-189 | SiRu | 198 | 8 | 8 | 64 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.690829167642732, 0.0, 0.0], [0.0, 4.690829167642732, 0.0], [0.0, 0.0, 4.690829167642732]], "positions": [[0.16146761, 0.33853239, 0.66146761], [0.33853239, 0.66146761, 0.1614676099999999], [0.66146761, 0.16146761, 0.33853239], [0.83853239, 0.83853239, 0.83853239], [0.8682933899999998, 0.6317066100000002, 0.3682933899999998], [0.6317066100000002, 0.3682933899999998, 0.8682933899999998], [0.3682933899999998, 0.8682933899999998, 0.6317066100000002], [0.1317066100000002, 0.1317066100000002, 0.1317066100000002]], "symbols": ["Si", "Si", "Si", "Si", "Ru", "Ru", "Ru", "Ru"], "pbc": [true, true, true]} | 103.216434 | 2 | 1 | 0 | 0 | null | null | null | null | null | -6.664155 | 475.9689 | 1.01772 | null | 11,844.67 |
mp-189 | mp-189-2 | SiRu | 198 | 8 | 8 | 64 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.68474769, 0.0, 0.0], [0.0, 4.68474769, 0.0], [0.0, 0.0, 4.68474769]], "positions": [[0.16146761, 0.33853239, 0.66146761], [0.33853239, 0.66146761, 0.1614676099999999], [0.66146761, 0.16146761, 0.33853239], [0.83853239, 0.83853239, 0.83853239], [0.8682933899999999, 0.6317066100000002, 0.3682933899999999], [0.6317066100000002, 0.3682933899999998, 0.8682933899999999], [0.3682933899999998, 0.8682933899999999, 0.6317066100000002], [0.1317066100000002, 0.1317066100000002, 0.1317066100000001]], "symbols": ["Si", "Si", "Si", "Si", "Ru", "Ru", "Ru", "Ru"], "pbc": [true, true, true]} | 102.815506 | 2 | 0 | 0 | 0 | null | null | null | null | null | -6.660729 | 475.968 | 1.01863 | null | 1,309.2 |
mp-19 | mp-19 | Te | 5 | 3 | 6 | 144 | [[0.5, 0.5, 3.3324929354212187e-20], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 4, 0], [0, 0, 3]] | {"cell": [[3.7299937826787763, -2.1618781258332076, 0.0], [3.7299937826787763, 2.1618781258332076, 0.0], [-0.0110202286258912, 0.0, 5.955001632797061]], "positions": [[0.0011175699999988154, 0.28696839000000024, 0.33324657], [0.7130316099999997, 0.9988824300000008, 0.66675343], [0.2858498399999998, 0.7141501600000002, 0.0]], "symbols": ["Te", "Te", "Te"], "pbc": [true, true, true]} | 96.039789 | 2 | 1 | 0 | 0 | null | null | null | null | null | -9.991931 | 159.1953 | 0.859627 | null | 18,249.09 |
mp-19 | mp-19-2 | Te | 5 | 3 | 6 | 144 | [[0.5, 0.5, 3.3324929354212187e-20], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 4, 0], [0, 0, 3]] | {"cell": [[3.72770282, -2.1605503, 0.0], [3.72770282, 2.1605503, 0.0], [-0.0110134599999995, 0.0, 5.951344070000005]], "positions": [[0.0011175699999997257, 0.2869683900000001, 0.33324657], [0.7130316099999995, 0.9988824300000007, 0.6667534299999998], [0.2858498400000002, 0.7141501599999996, 0.0]], "symbols": ["Te", "Te", "Te"], "pbc": [true, true, true]} | 95.862934 | 2 | 0 | 0 | 0 | null | null | null | null | null | -10.7954 | 159.701 | 1.01062 | null | 2,687.75 |
mp-200 | mp-200 | LaP7 | 14 | 32 | 32 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 1, 0], [0, 0, 2]] | {"cell": [[6.9381813019213965, 0.0, 0.0], [0.0, 11.506284965096475, 0.0], [-6.532988100687761, 0.0, 7.828413286868647]], "positions": [[0.21743427000000054, 0.21870038000000036, 0.25192350999999963], [0.7825657299999996, 0.7187003800000002, 0.2480764900000005], [0.78256573, 0.7812996199999994, 0.748076490000001], [0.2174342700000004, 0.2812996199999996, 0.7519235099999995], [0.8069920100000014, 0.4676362500000004, 0.40644658000000033], [0.1930079899999986, 0.9676362500000003, 0.09355341999999991], [0.19300798999999863, 0.5323637499999995, 0.5935534199999999], [0.8069920100000013, 0.0323637499999996, 0.9064465800000004], [0.8634655000000007, 0.1161305000000002, 0.7377917000000009], [0.13653449999999942, 0.6161305000000002, 0.7622082999999995], [0.13653449999999942, 0.8838694999999995, 0.2622082999999998], [0.8634655000000007, 0.3838694999999997, 0.2377917000000005], [0.2039000400000003, 0.3357496800000002, 0.9551645199999996], [0.7960999599999998, 0.83574968, 0.5448354800000006], [0.7960999599999998, 0.6642503199999997, 0.04483548000000061], [0.20390004000000037, 0.1642503199999997, 0.45516451999999963], [0.24177930000000028, 0.09676963000000029, 0.8246706100000002], [0.7582207, 0.5967696300000002, 0.6753293900000003], [0.7582207000000002, 0.9032303699999994, 0.17532939000000033], [0.2417793, 0.4032303699999997, 0.3246706099999996], [0.3399680500000011, 0.512964, 0.996568290000001], [0.6600319499999993, 0.012964, 0.5034317099999994], [0.6600319499999993, 0.48703599999999986, 0.0034317099999994004], [0.3399680500000009, 0.9870359999999999, 0.49656829000000074], [0.8093060500000017, 0.3095454300000002, 0.5275496600000009], [0.1906939499999987, 0.8095454300000002, 0.9724503399999995], [0.1906939499999989, 0.6904545699999995, 0.47245033999999975], [0.8093060500000013, 0.1904545699999997, 0.0275496600000005], [0.6150309799999998, 0.3491519800000005, 0.7179209999999996], [0.38496902000000055, 0.8491519800000005, 0.7820790000000009], [0.3849690200000002, 0.6508480199999994, 0.2820790000000004], [0.6150309799999998, 0.1508480199999995, 0.2179209999999996]], "symbols": ["P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "La", "La", "La", "La"], "pbc": [true, true, true]} | 624.963301 | 2 | 1 | 0 | 0 | 3ph | 11x6x7 | 4.3618 | 0.3334 | 4.6952 | 0 | 478.5206 | 1.56894 | 0.472833 | 190,765.38 |
mp-200 | mp-200-2 | LaP7 | 14 | 32 | 32 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 1, 0], [0, 0, 2]] | {"cell": [[6.934925581704199, 0.0, 0.0], [0.0, 11.50088482, 0.0], [-6.529922294691753, 0.0, 7.824739603863187]], "positions": [[0.7174342550000001, 0.21870035, 0.2519235400000001], [0.28256574499999976, 0.7187003499999999, 0.24807645999999986], [0.28256574499999987, 0.78129965, 0.7480764599999999], [0.7174342550000001, 0.28129965, 0.7519235400000001], [0.3069919750000007, 0.46763627999999996, 0.40644658000000006], [0.6930080249999993, 0.96763628, 0.09355341999999979], [0.6930080249999986, 0.53236372, 0.5935534199999993], [0.3069919750000002, 0.03236372, 0.9064465799999998], [0.3634655149999997, 0.11613049, 0.7377917100000002], [0.6365344849999999, 0.61613049, 0.7622082899999996], [0.636534485, 0.88386951, 0.2622082899999998], [0.3634655149999995, 0.38386950999999997, 0.23779171000000007], [0.7038999750000003, 0.3357497, 0.9551645600000005], [0.2961000249999997, 0.8357497, 0.5448354399999995], [0.2961000249999997, 0.6642503, 0.0448354399999995], [0.7038999750000003, 0.1642503, 0.4551645600000005], [0.7417793150000005, 0.09676963000000009, 0.8246706100000003], [0.2582206849999992, 0.59676963, 0.6753293899999997], [0.2582206849999995, 0.9032303699999998, 0.1753293899999997], [0.7417793150000005, 0.40323036999999984, 0.3246706100000003], [0.8399680849999995, 0.51296402, 0.99656833], [0.16003191500000002, 0.0129640200000001, 0.5034316699999996], [0.16003191499999997, 0.4870359799999999, 0.0034316699999995997], [0.8399680849999999, 0.9870359799999999, 0.49656833000000034], [0.30930601499999977, 0.30954543, 0.5275496500000001], [0.6906939849999998, 0.80954543, 0.9724503499999996], [0.6906939849999998, 0.6904545699999999, 0.4724503499999996], [0.3093060150000002, 0.19045457, 0.0275496500000005], [0.11503094500000045, 0.34915194, 0.71792097], [0.8849690549999987, 0.84915194, 0.7820790299999996], [0.8849690549999988, 0.6508480599999998, 0.28207903], [0.11503094500000059, 0.15084805999999998, 0.2179209699999999]], "symbols": ["P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "La", "La", "La", "La"], "pbc": [true, true, true]} | 624.083863 | 2 | 0 | 0 | 0 | 3ph | 11x6x7 | 4.4294 | 0.1034 | 4.5328 | 0 | 479.5696 | 1.56892 | 0.479644 | 128,969.7 |
mp-216 | mp-216 | Sc2O3 | 206 | 40 | 80 | 80 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[-4.90337041, 4.90337041, 4.90337041], [4.90337041, -4.90337041, 4.90337041], [4.90337041, 4.90337041, -4.90337041]], "positions": [[0.5460705700000005, 0.5354776300000003, 0.77262786], [0.7265572899999996, 0.98940706, 0.9539294299999996], [0.72737214, 0.2628497700000003, 0.7734427100000003], [0.9645223699999996, 0.5105929399999999, 0.2371502299999997], [0.98940706, 0.9539294299999996, 0.7265572899999997], [0.7734427100000003, 0.72737214, 0.2628497700000003], [0.51059294, 0.2371502299999997, 0.9645223699999996], [0.77262786, 0.5460705700000004, 0.5354776300000004], [0.5354776300000006, 0.77262786, 0.5460705700000004], [0.9539294299999996, 0.7265572899999998, 0.98940706], [0.2628497700000003, 0.7734427100000004, 0.72737214], [0.23715022999999963, 0.9645223699999996, 0.51059294], [0.4539294299999997, 0.46452236999999963, 0.22737213999999992], [0.2734427100000003, 0.010592939999999999, 0.04607057000000039], [0.2726278599999999, 0.7371502299999996, 0.22655728999999972], [0.03547763000000039, 0.48940706, 0.7628497700000004], [0.010592939999999974, 0.04607057000000041, 0.2734427100000003], [0.22655728999999972, 0.2726278600000001, 0.7371502299999996], [0.4894070600000001, 0.7628497700000004, 0.035477630000000385], [0.22737214, 0.4539294299999997, 0.46452236999999963], [0.4645223699999997, 0.22737213999999992, 0.45392942999999963], [0.04607057000000041, 0.2734427100000003, 0.010592939999999999], [0.7371502299999997, 0.22655728999999963, 0.2726278600000001], [0.7628497700000004, 0.035477630000000385, 0.48940706000000017], [0.5, 0.5, 0.5], [0.5, 0.0, 0.0], [0.0, 0.5, 0.0], [0.0, 0.0, 0.5], [0.9637398599999996, 0.25, 0.2137398599999996], [0.7500000000000001, 0.2862601400000004, 0.5362601400000006], [0.28626014000000033, 0.5362601400000006, 0.75], [0.25, 0.2137398599999996, 0.9637398599999996], [0.21373985999999942, 0.9637398599999996, 0.24999999999999992], [0.5362601400000003, 0.75, 0.2862601400000004], [0.036260140000000364, 0.75, 0.7862601400000004], [0.24999999999999986, 0.7137398599999996, 0.46373985999999967], [0.7137398599999994, 0.46373985999999967, 0.25], [0.7499999999999999, 0.7862601400000003, 0.0362601400000004], [0.7862601400000004, 0.036260140000000496, 0.75], [0.4637398599999995, 0.25000000000000006, 0.7137398599999996]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc"], "pbc": [true, true, true]} | 471.567751 | 2 | 0 | 0 | 0 | 3ph | 9x9x9 | 8.053667 | 0.822 | 8.875667 | 0 | 696.088 | 0.901179 | 0.663102 | 107,936.68 |
mp-216 | mp-216-2 | Sc2O3 | 206 | 40 | 80 | 80 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[-4.9055455417739635, 4.9055455417739635, 4.9055455417739635], [4.9055455417739635, -4.9055455417739635, 4.9055455417739635], [4.9055455417739635, 4.9055455417739635, -4.9055455417739635]], "positions": [[0.5460713499999998, 0.5354786199999999, 0.7726271700000003], [0.7265558200000003, 0.98940727, 0.9539286500000002], [0.7273728299999997, 0.26285144999999976, 0.7734441799999996], [0.9645213800000002, 0.5105927299999999, 0.23714855000000026], [0.98940727, 0.9539286500000003, 0.7265558200000003], [0.7734441799999996, 0.7273728299999997, 0.2628514499999997], [0.5105927299999998, 0.23714855000000026, 0.9645213800000002], [0.7726271700000003, 0.5460713499999998, 0.5354786199999999], [0.5354786199999999, 0.7726271700000003, 0.5460713499999998], [0.9539286500000002, 0.7265558200000005, 0.98940727], [0.26285144999999993, 0.7734441799999996, 0.7273728299999997], [0.23714855000000032, 0.9645213800000002, 0.5105927299999999], [0.4539286500000002, 0.46452138000000004, 0.22737282999999978], [0.2734441799999996, 0.010592729999999878, 0.04607134999999979], [0.2726271700000003, 0.7371485500000003, 0.22655582000000044], [0.03547861999999996, 0.48940727000000017, 0.7628514499999998], [0.010592729999999884, 0.04607134999999979, 0.2734441799999996], [0.22655582000000044, 0.2726271700000002, 0.7371485500000003], [0.4894072700000003, 0.7628514499999998, 0.035478619999999905], [0.22737282999999978, 0.4539286500000002, 0.46452138000000026], [0.4645213800000003, 0.22737282999999978, 0.4539286500000002], [0.0460713499999999, 0.2734441799999996, 0.010592729999999878], [0.7371485500000003, 0.22655582000000044, 0.2726271700000002], [0.7628514499999998, 0.035478619999999864, 0.4894072700000003], [0.5, 0.5, 0.5], [0.5, 0.0, 0.0], [0.0, 0.5, 0.0], [0.0, 0.0, 0.5], [0.9637395599999996, 0.25, 0.21373955999999963], [0.7500000000000001, 0.2862604400000004, 0.5362604400000005], [0.28626044000000045, 0.5362604400000005, 0.7500000000000001], [0.25, 0.21373955999999963, 0.9637395599999996], [0.21373955999999944, 0.9637395599999996, 0.24999999999999992], [0.5362604400000005, 0.75, 0.2862604400000004], [0.036260440000000435, 0.7500000000000001, 0.7862604400000004], [0.24999999999999986, 0.7137395599999996, 0.4637395599999997], [0.7137395599999996, 0.4637395599999997, 0.25000000000000006], [0.7499999999999999, 0.7862604400000003, 0.03626044000000031], [0.7862604400000007, 0.036260440000000414, 0.7500000000000001], [0.46373955999999955, 0.25, 0.7137395599999996]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc", "Sc"], "pbc": [true, true, true]} | 472.19559 | 2 | 1 | 0 | 0 | 3ph | 9x9x9 | 8.0854 | 0.826567 | 8.911967 | 0 | 695.0561 | 0.888949 | 0.69054 | 174,189.99 |
mp-218 | mp-218 | Sm2O3 | 206 | 40 | 80 | 80 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[-5.432447769999999, 5.432447769999999, 5.432447769999999], [5.432447769999999, -5.432447769999999, 5.432447769999999], [5.432447769999999, 5.432447769999999, -5.432447769999999]], "positions": [[0.25946799000000065, 0.9883445000000003, 0.5289381900000002], [0.5289381899999999, 0.25946799000000015, 0.9883445000000003], [0.9883444999999998, 0.5289381899999995, 0.2594679900000004], [0.7711234900000008, 0.5405936900000002, 0.5116555000000002], [0.7305298000000009, 0.9710618100000007, 0.9594063100000004], [0.9710618100000007, 0.9594063100000004, 0.7305298000000007], [0.7694701999999998, 0.7288765099999999, 0.24053201], [0.5116555000000004, 0.7711234900000004, 0.54059369], [0.7288765100000002, 0.24053201000000013, 0.7694701999999999], [0.24053201000000016, 0.7694701999999999, 0.7288765100000001], [0.5405936900000002, 0.5116555000000002, 0.7711234900000004], [0.9594063100000008, 0.7305298000000006, 0.9710618100000005], [0.7405320099999999, 0.011655499999999841, 0.4710618100000003], [0.4710618100000004, 0.74053201, 0.011655500000000155], [0.011655500000000466, 0.47106181000000025, 0.7405320099999998], [0.22887651000000014, 0.4594063100000003, 0.48834450000000007], [0.26947019999999944, 0.02893818999999972, 0.04059368999999972], [0.028938189999999753, 0.0405936899999997, 0.26947019999999977], [0.2305298000000006, 0.2711234900000006, 0.7594679900000003], [0.48834449999999996, 0.2288765099999998, 0.45940631000000004], [0.27112349000000074, 0.7594679900000004, 0.23052980000000042], [0.7594679900000005, 0.23052980000000042, 0.27112349000000013], [0.4594063100000005, 0.4883445000000002, 0.22887650999999998], [0.04059368999999977, 0.26947019999999977, 0.028938189999999708], [0.5000000000000001, 4.087376709836852e-17, 0.5000000000000001], [0.5000000000000001, 0.5000000000000001, 4.087376709836852e-17], [3.5626490505272667e-16, 0.5000000000000001, 0.5000000000000001], [0.0, 0.0, 0.0], [0.5315275200000003, 0.28152752000000036, 0.2500000000000001], [0.25000000000000017, 0.5315275200000003, 0.28152752000000014], [0.2815275200000004, 0.25000000000000006, 0.5315275200000003], [0.7500000000000002, 0.96847248, 0.21847248], [0.21847247999999997, 0.7500000000000001, 0.9684724799999999], [0.9684724800000002, 0.21847247999999983, 0.7500000000000003], [0.4684724800000003, 0.7184724800000001, 0.7500000000000001], [0.7500000000000006, 0.4684724799999999, 0.7184724799999999], [0.7184724800000002, 0.7500000000000001, 0.46847248], [0.2500000000000001, 0.03152752000000014, 0.7815275200000004], [0.7815275200000003, 0.25, 0.031527520000000225], [0.031527520000000406, 0.7815275200000004, 0.2500000000000001]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm", "Sm"], "pbc": [true, true, true]} | 641.278486 | 2 | 0 | 0 | 0 | 3ph | 8x8x8 | 6.2165 | 0.501767 | 6.718267 | 0 | 582.5608 | 0.818479 | 0.822439 | 66,291.02 |
mp-223 | mp-223 | GeO2 | 154 | 9 | 9 | 72 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.9855897789919155, 0.0, 0.0], [-2.4927948894959577, 4.317647401455043, 0.0], [0.0, 0.0, 5.69019276]], "positions": [[0.6055361300000002, 0.69512252, 0.7546729899999999], [0.08958638999999978, 0.3944638699999998, 0.0880063233333332], [0.30487748, 0.9104136100000001, 0.42133965666666645], [0.69512252, 0.6055361300000002, 0.24532701], [0.9104136100000003, 0.30487748, 0.5786603433333333], [0.3944638699999998, 0.08958638999999978, 0.9119936766666666], [0.4507223900000002, 0.4507223900000003, 0.0], [0.5492776099999997, 0.0, 0.6666666666666666], [0.0, 0.5492776099999997, 0.3333333333333333]], "symbols": ["O", "O", "O", "O", "O", "O", "Ge", "Ge", "Ge"], "pbc": [true, true, true]} | 122.487196 | 2 | 0 | 0 | 0 | null | null | null | null | null | -31.6449 | 919.9018 | 1.76873 | null | 13,642.29 |
mp-223 | mp-223-2 | GeO2 | 154 | 9 | 9 | 72 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.995776929752884, 0.0, 0.0], [-2.497888464876442, 4.326469732806224, 0.0], [0.0, 0.0, 5.701819639481612]], "positions": [[0.6055361300000003, 0.69512252, 0.7546729899999998], [0.08958638999999984, 0.39446386999999994, 0.088006323333333], [0.30487748, 0.9104136100000003, 0.4213396566666665], [0.69512252, 0.6055361300000003, 0.24532701000000018], [0.9104136100000003, 0.3048774800000002, 0.5786603433333335], [0.3944638699999997, 0.0895863899999997, 0.9119936766666668], [0.4507223900000001, 0.4507223900000001, 0.0], [0.5492776099999999, 0.0, 0.6666666666666666], [1.0354954443659628e-16, 0.54927761, 0.3333333333333333]], "symbols": ["O", "O", "O", "O", "O", "O", "Ge", "Ge", "Ge"], "pbc": [true, true, true]} | 123.239573 | 2 | 1 | 0 | 0 | null | null | null | null | null | -30.60805 | 911.064 | 1.76193 | null | null |
mp-224 | mp-224 | WS2 | 194 | 6 | 6 | 150 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[5, 0, 0], [0, 5, 0], [0, 0, 1]] | {"cell": [[3.144468458470411, 0.0, 0.0], [-1.5722342292352054, 2.723189566434269, 0.0], [0.0, 0.0, 12.81975986]], "positions": [[0.6666666666666666, 0.3333333333333333, 0.25], [0.3333333333333333, 0.6666666666666666, 0.75], [0.6666666666666666, 0.3333333333333333, 0.6276219999999998], [0.3333333333333333, 0.6666666666666666, 0.1276219999999997], [0.6666666666666667, 0.3333333333333333, 0.8723780000000002], [0.3333333333333333, 0.6666666666666666, 0.3723780000000002]], "symbols": ["W", "W", "S", "S", "S", "S"], "pbc": [true, true, true]} | 109.775395 | 2 | 0 | 0 | 0 | 3ph | 23x23x5 | 110.193 | 0.016067 | 110.209067 | 0 | 436.2348 | 0.850701 | 0.511008 | 14,187.09 |
mp-226 | mp-226 | FeS2 | 205 | 12 | 12 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[5.328729774460648, 0.0, 0.0], [0.0, 5.328729774460648, 0.0], [0.0, 0.0, 5.328729774460648]], "positions": [[0.8819423399999998, 0.6180576600000002, 0.3819423399999999], [0.6180576600000002, 0.3819423399999998, 0.8819423399999998], [0.3819423399999997, 0.8819423399999998, 0.6180576600000001], [0.1180576600000002, 0.1180576600000003, 0.11805766000000009], [0.8819423399999998, 0.8819423399999998, 0.8819423399999998], [0.6180576600000002, 0.1180576600000003, 0.3819423399999999], [0.3819423399999997, 0.6180576600000002, 0.11805766000000009], [0.1180576600000002, 0.3819423399999998, 0.6180576600000001], [0.5, 0.0, 0.0], [0.0, 0.0, 0.5], [0.0, 0.5, 0.0], [0.5, 0.5, 0.5]], "symbols": ["S", "S", "S", "S", "S", "S", "S", "S", "Fe", "Fe", "Fe", "Fe"], "pbc": [true, true, true]} | 151.311206 | 2 | 1 | 0 | 0 | 3ph | 13x13x13 | 58.3832 | 0.1419 | 58.5251 | 0 | 471.8902 | 1.04396 | 0.6814 | 14,661.68 |
mp-230 | mp-230 | SbO2 | 33 | 24 | 24 | 144 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 1]] | {"cell": [[5.47057337, 0.0, 0.0], [0.0, 4.8403981, 0.0], [0.0, 0.0, 11.77497749]], "positions": [[0.349702345, 0.166817335, 0.4051827300000002], [0.650297655, 0.833182665, 0.9051827300000002], [0.849702345, 0.333182665, 0.4051827300000002], [0.150297655, 0.666817335, 0.9051827300000002], [0.0757080850000003, 0.8044780149999998, 0.3066797899999999], [0.9242919149999996, 0.1955219850000001, 0.8066797899999999], [0.5757080850000003, 0.6955219850000002, 0.3066797899999999], [0.42429191499999963, 0.3044780149999999, 0.8066797899999999], [0.1844949350000001, 0.34087173500000006, 0.5921597], [0.8155050649999999, 0.6591282649999999, 0.0921596999999998], [0.6844949350000001, 0.15912826499999988, 0.5921597], [0.3155050649999999, 0.8408717350000001, 0.0921596999999998], [0.3436096050000002, 0.8001142649999995, 0.68656819], [0.6563903949999998, 0.1998857350000004, 0.18656819], [0.8436096050000002, 0.6998857350000004, 0.68656819], [0.1563903949999998, 0.3001142649999995, 0.18656819], [0.9753523150000001, 0.9690463849999998, 0.99903256], [0.024647684999999902, 0.030953615, 0.49903255999999974], [0.4753523150000001, 0.530953615, 0.99903256], [0.5246476849999999, 0.46904638499999973, 0.49903255999999974], [0.3707812349999998, 0.0016900650000002, 0.24697707], [0.6292187650000001, 0.9983099349999996, 0.74697707], [0.8707812349999999, 0.49830993499999976, 0.24697707], [0.1292187650000001, 0.5016900650000001, 0.74697707]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb"], "pbc": [true, true, true]} | 311.798495 | 2 | 0 | 0 | 0 | null | null | null | null | null | -68.19949 | 796.1544 | 1.30451 | null | 76,184.96 |
mp-230 | mp-230-2 | SbO2 | 33 | 24 | 24 | 144 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 1]] | {"cell": [[5.47599103755024, 0.0, 0.0], [0.0, 4.845191686694297, 0.0], [0.0, 0.0, 11.78663859188782]], "positions": [[0.3497023449999999, 0.1668173349999996, 0.4051827300000004], [0.6502976550000001, 0.8331826650000003, 0.9051827300000004], [0.8497023449999999, 0.3331826650000004, 0.4051827300000004], [0.1502976550000001, 0.6668173349999996, 0.9051827300000004], [0.0757080850000001, 0.8044780149999998, 0.30667979], [0.9242919149999999, 0.195521985, 0.80667979], [0.5757080850000001, 0.6955219850000001, 0.30667979], [0.4242919149999999, 0.3044780149999999, 0.80667979], [0.184494935, 0.3408717350000002, 0.5921596999999997], [0.8155050650000001, 0.6591282649999997, 0.09215969999999982], [0.684494935, 0.1591282649999998, 0.5921596999999997], [0.315505065, 0.8408717350000001, 0.09215969999999982], [0.343609605, 0.8001142649999997, 0.68656819], [0.656390395, 0.1998857350000001, 0.18656819000000002], [0.8436096050000002, 0.6998857350000001, 0.68656819], [0.156390395, 0.3001142649999999, 0.18656819000000002], [0.9753523150000001, 0.9690463850000002, 0.9990325599999998], [0.0246476849999999, 0.030953614999999903, 0.4990325599999999], [0.4753523150000001, 0.5309536149999999, 0.9990325599999998], [0.5246476849999999, 0.46904638499999995, 0.4990325599999999], [0.370781235, 0.0016900649999997998, 0.24697707000000022], [0.6292187650000001, 0.9983099350000002, 0.7469770700000002], [0.8707812349999999, 0.4983099350000002, 0.24697707000000022], [0.1292187650000001, 0.5016900649999998, 0.7469770700000002]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb"], "pbc": [true, true, true]} | 312.725762 | 2 | 1 | 0 | 0 | null | null | null | null | null | -68.00203 | 791.7516 | 1.30519 | null | null |
mp-236 | mp-236 | SN | 14 | 8 | 8 | 144 | [[1.0, 0.0, 5.974702502194037e-18], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[3, 0, 0], [0, 3, 0], [0, 0, 2]] | {"cell": [[4.228436369999999, 0.0, 0.0], [0.0, 3.79605032, 0.0], [-2.164912710000001, 0.0, 8.048656170000005]], "positions": [[0.2119698200000002, 0.1209666299999998, 0.10727664999999931], [0.7880301799999998, 0.6209666299999994, 0.3927233500000007], [0.7880301799999998, 0.8790333699999997, 0.8927233500000011], [0.2119698200000002, 0.37903336999999987, 0.6072766499999993], [0.8106445500000004, 0.06027027999999959, 0.07416241999999981], [0.18935544999999981, 0.5602702799999992, 0.42583758000000044], [0.18935544999999984, 0.9397297199999999, 0.9258375800000007], [0.8106445500000004, 0.43972972000000016, 0.5741624199999997]], "symbols": ["S", "S", "S", "S", "N", "N", "N", "N"], "pbc": [true, true, true]} | 129.191855 | 2 | 0 | 0 | 0 | 3ph | 17x19x8 | 0.844533 | 0.185333 | 1.029867 | 0 | 942.8183 | 2.29546 | 0.586907 | 63,905.46 |
mp-239 | mp-239 | BaS3 | 113 | 8 | 8 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 4]] | {"cell": [[6.82492908, 0.0, 0.0], [0.0, 6.82492908, 0.0], [0.0, 0.0, 4.12340467]], "positions": [[0.1807996300000003, 0.6807996300000002, 0.4834129699999998], [0.6807996300000002, 0.8192003699999999, 0.5165870300000002], [0.0, 0.5, 0.21016894], [0.5, 0.0, 0.7898310599999998], [0.8192003699999999, 0.3192003699999998, 0.4834129699999998], [0.3192003699999998, 0.1807996300000003, 0.5165870300000002], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]], "symbols": ["S", "S", "S", "S", "S", "S", "Ba", "Ba"], "pbc": [true, true, true]} | 192.066775 | 2 | 0 | 0 | 0 | null | null | null | null | null | -3.416026 | 459.465 | 1.11079 | null | 8,038.94 |
mp-239 | mp-239-2 | BaS3 | 113 | 8 | 8 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 4]] | {"cell": [[6.828120189699573, 0.0, 0.0], [0.0, 6.828120189699573, 0.0], [0.0, 0.0, 4.125332636794008]], "positions": [[0.18079963, 0.68079963, 0.4834129699999999], [0.68079963, 0.81920037, 0.5165870300000002], [0.0, 0.5, 0.21016894], [0.5, 0.0, 0.78983106], [0.81920037, 0.31920037, 0.4834129699999999], [0.31920037, 0.18079963, 0.5165870300000002], [0.5, 0.5, 0.0], [0.0, 0.0, 0.0]], "symbols": ["S", "S", "S", "S", "S", "S", "Ba", "Ba"], "pbc": [true, true, true]} | 192.336313 | 2 | 1 | 0 | 0 | null | null | null | null | null | -3.410723 | 458.1612 | 1.11488 | null | 23,278.22 |
mp-24 | mp-24 | C | 206 | 8 | 16 | 128 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[-2.225854365, 2.225854365, 2.225854365], [2.225854365, -2.225854365, 2.225854365], [2.225854365, 2.225854365, -2.225854365]], "positions": [[0.3112093599999994, 0.3112093599999994, 0.3112093599999994], [2.8847000239085153e-18, 0.18879064000000056, 0.5], [0.18879064000000056, 0.5, 0.0], [0.5, 0.0, 0.1887906400000006], [0.6887906400000006, 0.6887906400000006, 0.6887906400000006], [8.380579510006278e-18, 0.8112093599999995, 0.5], [0.8112093599999994, 0.5, 0.0], [0.4999999999999999, 0.0, 0.8112093599999993]], "symbols": ["C", "C", "C", "C", "C", "C", "C", "C"], "pbc": [true, true, true]} | 44.111338 | 2 | 0 | 0 | 0 | 3ph | 20x20x20 | 352.8247 | 0.2705 | 353.0952 | 0 | 1,349.042 | 1.1809 | 0.389523 | 14,198.66 |
mp-241 | mp-241 | CdF2 | 225 | 3 | 12 | 96 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.69805671, 2.69805671], [2.69805671, 0.0, 2.69805671], [2.69805671, 2.69805671, 0.0]], "positions": [[0.75, 0.75, 0.75], [0.25, 0.25, 0.25], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "Cd"], "pbc": [true, true, true]} | 39.281062 | 2 | 0 | 0 | 0 | 3ph | 21x21x21 | 4.1179 | 0.245733 | 4.363633 | 0 | 395.937 | 0.831332 | 0.737159 | 39,924.67 |
mp-241 | mp-241-2 | CdF2 | 225 | 3 | 12 | 96 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.7011530426532944, 2.7011530426532944], [2.7011530426532944, 0.0, 2.7011530426532944], [2.7011530426532944, 2.7011530426532944, 0.0]], "positions": [[0.7500000000000001, 0.7500000000000001, 0.7500000000000001], [0.25000000000000017, 0.2500000000000001, 0.24999999999999992], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "Cd"], "pbc": [true, true, true]} | 39.416456 | 2 | 1 | 0 | 0 | 3ph | 21x21x21 | 3.7999 | 0.2481 | 4.048 | 0 | 394.0007 | 0.833147 | 0.22274 | 51,223.64 |
mp-243 | mp-243 | KC | 142 | 16 | 32 | 128 | [[-0.49999999999999994, 0.49999999999999994, 0.49999999999999994], [0.49999999999999994, -0.49999999999999994, 0.49999999999999994], [0.49999999999999994, 0.49999999999999994, -0.49999999999999994]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[-3.77459309, 3.77459309, 7.206925084999998], [3.77459309, -3.77459309, 7.206925084999998], [3.77459309, 3.77459309, -7.206925084999998]], "positions": [[0.12500000000000025, 0.06564246000000015, 0.4406424600000004], [0.8156424600000003, 0.8750000000000003, 0.4406424600000007], [0.4343575399999998, 0.37500000000000017, 0.5593575400000002], [0.625, 0.6843575400000002, 0.5593575400000002], [0.6250000000000002, 0.18435754000000013, 0.059357540000000396], [0.9343575400000004, 0.3750000000000001, 0.059357540000000576], [0.3156424599999997, 0.8750000000000007, 0.9406424600000005], [0.12500000000000044, 0.5656424600000002, 0.9406424600000005], [0.5593134299999994, 0.05931342999999949, 0.618626859999999], [0.8093134299999992, 0.6906865700000008, 2.205978892598639e-16], [0.6906865700000008, 0.8093134299999994, 2.279511522351927e-16], [0.44068657000000067, 0.940686570000001, 0.3813731400000016], [0.1906865700000008, 0.19068657000000086, 0.8813731400000018], [0.9406865700000011, 0.5593134299999994, 0.5000000000000002], [0.059313429999999286, 0.4406865700000008, 0.5000000000000001], [0.3093134299999994, 0.3093134299999992, 0.11862685999999868]], "symbols": ["K", "K", "K", "K", "K", "K", "K", "K", "C", "C", "C", "C", "C", "C", "C", "C"], "pbc": [true, true, true]} | 410.724188 | 2 | 0 | 0 | 0 | 3ph | 9x9x9 | 0.996033 | 0.254433 | 1.250467 | 0 | 1,840.207 | 1.96096 | 0.737782 | 16,296.18 |
mp-25 | mp-25-2 | N2 | 205 | 8 | 8 | 64 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[5.79004768112586, 0.0, 0.0], [0.0, 5.79004768112586, 0.0], [0.0, 0.0, 5.79004768112586]], "positions": [[0.55546387, 0.55546387, 0.55546387], [0.9445361299999998, 0.4445361299999999, 0.0554638700000001], [0.0554638700000001, 0.9445361299999998, 0.4445361299999999], [0.4445361299999999, 0.0554638700000001, 0.9445361299999998], [0.4445361299999999, 0.4445361299999999, 0.4445361299999999], [0.0554638700000001, 0.55546387, 0.9445361299999998], [0.9445361299999998, 0.0554638700000001, 0.55546387], [0.55546387, 0.9445361299999998, 0.0554638700000001]], "symbols": ["N", "N", "N", "N", "N", "N", "N", "N"], "pbc": [true, true, true]} | 194.109334 | 2 | 1 | 0 | 0 | 3ph | 12x12x12 | 0.0247 | 0.1848 | 0.2095 | 0 | 2,430.4 | 1.86449 | 0.262353 | 25,937.99 |
mp-252 | mp-252 | BeTe | 216 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.806461749999999, 2.806461749999999], [2.806461749999999, 0.0, 2.806461749999999], [2.806461749999999, 2.806461749999999, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["Be", "Te"], "pbc": [true, true, true]} | 44.208663 | 2 | 0 | 0 | 0 | 3ph | 20x20x20 | 88.460667 | 0.005 | 88.465667 | 0 | 543.3403 | 0.580017 | 0.015852 | 4,746.67 |
mp-252 | mp-252-2 | BeTe | 216 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.806713857848051, 2.806713857848051], [2.806713857848051, 0.0, 2.806713857848051], [2.806713857848051, 2.806713857848051, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["Be", "Te"], "pbc": [true, true, true]} | 44.220578 | 2 | 1 | 0 | 0 | 3ph | 20x20x20 | 88.477033 | 0.004367 | 88.4814 | 0 | 543.1766 | 0.580449 | 0.073338 | 6,148.88 |
mp-254 | mp-254 | NdF3 | 165 | 24 | 24 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[6.966237497712644, 0.0, 0.0], [-3.483118748856322, 6.03293864181489, 0.0], [0.0, 0.0, 7.173882700000005]], "positions": [[0.0, 0.0, 0.75], [0.0, 0.0, 0.25], [0.3333333333333333, 0.6666666666666666, 0.6803645150000004], [0.6666666666666666, 0.3333333333333333, 0.8196354849999997], [0.6666666666666667, 0.3333333333333334, 0.3196354849999996], [0.3333333333333334, 0.6666666666666667, 0.1803645150000004], [0.3102481699999997, 0.3710540499999999, 0.9189080450000002], [0.060805880000000305, 0.6897518300000005, 0.9189080450000002], [0.6289459500000001, 0.9391941199999998, 0.9189080450000002], [0.3710540499999999, 0.3102481699999997, 0.5810919549999999], [0.6897518300000003, 0.0608058800000002, 0.5810919549999999], [0.9391941199999998, 0.6289459500000002, 0.5810919549999999], [0.6897518300000003, 0.6289459500000002, 0.08109195499999981], [0.9391941199999998, 0.3102481699999997, 0.08109195499999981], [0.3710540499999999, 0.0608058800000002, 0.08109195499999981], [0.6289459500000001, 0.6897518300000005, 0.4189080450000002], [0.3102481699999997, 0.9391941199999998, 0.4189080450000002], [0.0608058800000002, 0.3710540499999999, 0.4189080450000002], [0.3439298750000001, 0.0, 0.75], [1.002669879601968e-17, 0.3439298750000002, 0.75], [0.656070125, 0.656070125, 0.75], [0.6560701249999998, 0.0, 0.25], [7.324002805086706e-17, 0.656070125, 0.25], [0.3439298750000001, 0.3439298750000002, 0.25]], "symbols": ["F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd"], "pbc": [true, true, true]} | 301.495932 | 2 | 0 | 0 | 0 | null | null | null | null | null | -53.99428 | 465.1725 | 1.24103 | null | 34,625.21 |
mp-254 | mp-254-2 | NdF3 | 165 | 24 | 24 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[6.974110848924687, 0.0, 0.0], [-3.4870554244623433, 6.039757163977436, 0.0], [0.0, 0.0, 7.181990734422658]], "positions": [[0.0, 0.0, 0.7499999999999997], [0.0, 0.0, 0.25], [0.3333333333333333, 0.6666666666666666, 0.6803645499999998], [0.6666666666666666, 0.3333333333333333, 0.8196354500000002], [0.6666666666666667, 0.3333333333333334, 0.31963545000000015], [0.3333333333333335, 0.6666666666666669, 0.18036454999999968], [0.3102481099999999, 0.37105396999999996, 0.9189080400000004], [0.060805859999999996, 0.68975189, 0.9189080400000004], [0.62894603, 0.9391941399999999, 0.9189080400000004], [0.37105397, 0.3102481099999999, 0.5810919599999996], [0.6897518900000001, 0.0608058600000001, 0.5810919599999996], [0.9391941399999998, 0.62894603, 0.5810919599999996], [0.6897518900000001, 0.62894603, 0.0810919599999996], [0.9391941399999998, 0.3102481099999999, 0.0810919599999996], [0.37105397, 0.0608058600000001, 0.0810919599999996], [0.62894603, 0.68975189, 0.4189080400000003], [0.3102481099999999, 0.9391941399999999, 0.4189080400000003], [0.060805860000000066, 0.37105396999999996, 0.4189080400000003], [0.3439298999999998, 0.0, 0.7499999999999997], [0.0, 0.3439298999999998, 0.7499999999999997], [0.6560701000000003, 0.6560701000000002, 0.7499999999999997], [0.6560701000000003, 0.0, 0.25], [0.0, 0.6560701000000002, 0.25], [0.3439298999999998, 0.3439298999999998, 0.25]], "symbols": ["F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd"], "pbc": [true, true, true]} | 302.519354 | 2 | 1 | 0 | 0 | null | null | null | null | null | -54.40236 | 462.8154 | 1.24816 | null | null |
mp-267 | mp-267 | Te2Ru | 58 | 6 | 6 | 144 | [[1.0, 0.0, 0.0], [0.0, 0.9999999999999999, 0.0], [0.0, 0.0, 1.0]] | [[3, 0, 0], [0, 2, 0], [0, 0, 4]] | {"cell": [[5.25749545, 0.0, 0.0], [0.0, 6.380138369999999, 0.0], [0.0, 0.0, 4.01694309]], "positions": [[0.2220049899999998, 0.36594329000000003, 0.0], [0.7779950099999999, 0.6340567100000002, 0.0], [0.7220049899999998, 0.1340567100000001, 0.5], [0.2779950100000002, 0.8659432900000004, 0.5], [0.0, 0.0, 0.0], [0.4999999999999999, 0.5000000000000002, 0.5]], "symbols": ["Te", "Te", "Te", "Te", "Ru", "Ru"], "pbc": [true, true, true]} | 134.742525 | 2 | 0 | 0 | 0 | 3ph | 13x11x17 | 28.5325 | 0.023333 | 28.555833 | 0 | 273.7262 | 0.942486 | 0.729326 | 17,877.07 |
mp-286 | mp-286 | YbSe | 225 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.89858091, 2.89858091], [2.89858091, 0.0, 2.89858091], [2.89858091, 2.89858091, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Se", "Yb"], "pbc": [true, true, true]} | 48.706428 | 2 | 0 | 0 | 0 | 3ph | 19x19x19 | 10.2833 | 0.0223 | 10.3056 | 0 | 191.655 | 1.13846 | 0.239491 | 21,349.65 |
mp-288 | mp-288 | PtS | 131 | 4 | 4 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[4, 0, 0], [0, 4, 0], [0, 0, 2]] | {"cell": [[3.47005009, 0.0, 0.0], [0.0, 3.47005009, 0.0], [0.0, 0.0, 6.06443558]], "positions": [[0.5, 0.0, 0.4999999999999997], [0.0, 0.5, 0.0], [0.0, 0.0, 0.7499999999999999], [0.0, 0.0, 0.24999999999999986]], "symbols": ["Pt", "Pt", "S", "S"], "pbc": [true, true, true]} | 73.023371 | 2 | 0 | 0 | 0 | 3ph | 20x20x11 | 63.060567 | 0.026167 | 63.086733 | 0 | 480.6166 | 1.06608 | 0.635281 | 5,711.84 |
mp-294 | mp-294 | UO3 | 15 | 32 | 64 | 128 | [[0.5, 0.5, 8.38926853112557e-18], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[4.87872923, -4.878686355000001, 0.0], [4.87872923, 4.878686355000001, 0.0], [-4.878727559999999, 0.0, 9.82139677]], "positions": [[0.0, 0.0, 0.5], [0.0, 0.0, 0.0], [0.9999999999999998, 0.5, 0.0], [0.5, 0.0, 0.5], [0.43894781999999943, 0.18894826000000003, 0.8778954700000001], [0.18894825999999978, 0.4389478199999996, 0.3778954699999999], [0.5610521800000002, 0.8110517400000002, 0.12210453], [0.8110517399999999, 0.5610521800000007, 0.62210453], [0.07830082999999939, 0.56551093, 0.6310262], [0.4344849299999999, 0.4472758499999992, 0.8689739999999999], [0.4344890700000002, 0.9216991700000006, 0.8689738000000002], [0.4472758499999994, 0.4344849299999997, 0.368974], [0.9216991700000006, 0.43448907000000014, 0.3689738000000001], [0.5655109299999999, 0.07830082999999938, 0.1310262], [0.5655150700000001, 0.5527241500000006, 0.1310260000000001], [0.5527241500000006, 0.5655150700000002, 0.6310260000000001], [0.45475947999999966, 0.9050065000000007, 0.3100142700000001], [0.9050065000000005, 0.45475947999999994, 0.8100142700000001], [0.9050060999999996, 0.85525422, 0.8100143399999999], [0.14474577999999988, 0.0949939000000004, 0.6899856600000001], [0.5452405200000003, 0.09499349999999981, 0.68998573], [0.09499390000000027, 0.1447457799999999, 0.1899856600000001], [0.09499349999999954, 0.5452405200000003, 0.18998572999999994], [0.8552542200000002, 0.9050060999999998, 0.3100143399999999], [0.20659862000000004, 0.7649199999999998, 0.029840640000000102], [0.7649199999999998, 0.20659861999999998, 0.5298406400000001], [0.7649208900000001, 0.8232423499999999, 0.5298411099999999], [0.17675765000000004, 0.23507911000000006, 0.9701588900000001], [0.79340138, 0.23508000000000043, 0.97015936], [0.23507911000000006, 0.17675764999999996, 0.4701588900000003], [0.2350800000000002, 0.7934013799999999, 0.4701593599999999], [0.8232423499999999, 0.76492089, 0.02984111]], "symbols": ["U", "U", "U", "U", "U", "U", "U", "U", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O"], "pbc": [true, true, true]} | 467.533641 | 2 | 0 | 0 | 0 | null | null | null | null | null | -68.05052 | 917.193 | 1.50181 | null | 178,221.63 |
mp-304 | mp-304 | Ca2Ge | 62 | 12 | 12 | 144 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 2]] | {"cell": [[7.48956236, 0.0, 0.0], [0.0, 4.81500924, 0.0], [0.0, 0.0, 8.95544115]], "positions": [[0.84319398, 0.75, 0.5751207699999998], [0.15680602, 0.25, 0.4248792300000002], [0.3431939800000001, 0.75, 0.9248792300000002], [0.65680602, 0.25, 0.07512076999999981], [0.9815465899999999, 0.75, 0.1805615800000001], [0.0184534100000001, 0.25, 0.8194384199999999], [0.4815465899999997, 0.75, 0.3194384199999999], [0.5184534100000001, 0.25, 0.6805615800000002], [0.2481805800000001, 0.75, 0.6034121700000001], [0.7518194199999999, 0.25, 0.3965878299999999], [0.7481805800000001, 0.75, 0.8965878299999999], [0.2518194199999999, 0.25, 0.1034121700000002]], "symbols": ["Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ca", "Ge", "Ge", "Ge", "Ge"], "pbc": [true, true, true]} | 322.953913 | 2 | 0 | 0 | 0 | 3ph | 9x14x8 | 1.5247 | 0.185433 | 1.710133 | 0 | 239.332 | 0.858458 | 0.421926 | 98,103.59 |
mp-306 | mp-306-2 | B2O3 | 152 | 15 | 15 | 135 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[3, 0, 0], [0, 3, 0], [0, 0, 1]] | {"cell": [[4.35953637358266, 0.0, 0.0], [-2.17976818679133, 3.77546924824487, 0.0], [0.0, 0.0, 8.356458279557119]], "positions": [[0.3977148200000004, 0.2340271700000002, 0.7254014599999998], [0.7659728299999997, 0.16368765, 0.0587347933333331], [0.8363123499999998, 0.6022851799999994, 0.3920681266666666], [0.16368765, 0.7659728299999995, 0.9412652066666664], [0.23402717000000034, 0.3977148200000004, 0.2745985400000002], [0.6022851799999995, 0.8363123499999998, 0.6079318733333334], [0.4487550800000002, 0.8509608900000006, 0.03997434999999999], [0.4022058100000003, 0.5512449199999996, 0.7066410166666666], [0.1490391099999994, 0.5977941899999997, 0.37330768333333303], [0.1575429699999999, 0.0, 0.8333333333333333], [6.211280583752957e-18, 0.1575429699999999, 0.1666666666666665], [0.8424570299999999, 0.8424570299999999, 0.5], [0.8509608900000005, 0.4487550800000001, 0.96002565], [0.5512449199999998, 0.4022058100000003, 0.2933589833333333], [0.5977941899999997, 0.1490391099999994, 0.6266923166666667]], "symbols": ["B", "B", "B", "B", "B", "B", "O", "O", "O", "O", "O", "O", "O", "O", "O"], "pbc": [true, true, true]} | 137.541416 | 2 | 1 | 0 | 0 | null | null | null | null | null | -76.93781 | 1,545.466 | 1.85203 | null | null |
mp-315 | mp-315 | PbF2 | 225 | 3 | 12 | 96 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.9464171950000004, 2.9464171950000004], [2.9464171950000004, 0.0, 2.9464171950000004], [2.9464171950000004, 2.9464171950000004, 0.0]], "positions": [[0.7500000000000002, 0.7500000000000002, 0.7499999999999997], [0.25000000000000006, 0.25000000000000006, 0.24999999999999986], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "Pb"], "pbc": [true, true, true]} | 51.157901 | 2 | 0 | 0 | 0 | 3ph | 19x19x19 | 1.3438 | 0.2067 | 1.5505 | 0 | 327.1336 | 0.686553 | 0.09252 | 60,678.46 |
mp-334 | mp-334 | LaF3 | 185 | 24 | 24 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[7.1197407073826415, 0.0, 0.0], [-3.5598703536913208, 6.165876320951557, 0.0], [0.0, 0.0, 7.29046225]], "positions": [[0.6666666666666664, 0.3333333333333333, 0.79355304], [0.3333333333333332, 0.6666666666666666, 0.29355304000000015], [0.6666666666666664, 0.3333333333333333, 0.29355304000000015], [0.3333333333333332, 0.6666666666666666, 0.79355304], [0.0, 0.0, 0.17634585999999983], [0.0, 0.0, 0.6763458600000002], [2.293952399183288e-17, 0.7203168999999998, 0.9169022800000008], [0.7203168999999996, 0.7203168999999998, 0.4169022800000005], [0.2796831000000002, 0.0, 0.4169022800000005], [0.7203168999999996, 0.0, 0.9169022800000008], [0.2796831000000002, 0.2796831000000002, 0.9169022800000008], [0.0, 0.2796831000000002, 0.4169022800000005], [0.0, 0.6239695949999997, 0.57909321], [0.6239695949999997, 0.6239695949999997, 0.07909320999999991], [0.3760304050000003, 0.0, 0.07909320999999991], [0.6239695949999997, 0.0, 0.57909321], [0.3760304050000003, 0.3760304050000003, 0.57909321], [4.242009149037001e-18, 0.3760304050000003, 0.07909320999999991], [1.2389373065846537e-16, 0.6734114400000002, 0.24805393000000003], [0.6734114400000001, 0.6734114400000002, 0.7480539300000004], [0.32658856, 0.0, 0.7480539300000004], [0.67341144, 0.0, 0.24805393000000003], [0.32658856, 0.32658856, 0.24805393000000003], [0.0, 0.32658856, 0.7480539300000004]], "symbols": ["F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "La", "La", "La", "La", "La", "La"], "pbc": [true, true, true]} | 320.047215 | 2 | 0 | 0 | 0 | null | null | null | null | null | -74.5311 | 449.1071 | 1.12751 | null | 67,714.73 |
mp-334 | mp-334-2 | LaF3 | 185 | 24 | 24 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[7.128040660194266, 0.0, 0.0], [-3.564020330097133, 6.173064290936636, 0.0], [0.0, 0.0, 7.298961224209439]], "positions": [[0.6666666666666666, 0.3333333333333333, 0.2064469600000001], [0.3333333333333333, 0.6666666666666666, 0.7064469600000001], [0.6666666666666666, 0.3333333333333333, 0.7064469600000001], [0.3333333333333333, 0.6666666666666666, 0.2064469600000001], [0.0, 0.0, 0.8236541399999999], [0.0, 0.0, 0.3236541399999999], [0.2796833050000005, 0.0, 0.0830977200000001], [0.27968330500000055, 0.27968330500000055, 0.58309772], [0.0, 0.7203166949999995, 0.58309772], [2.1795512602808712e-17, 0.27968330500000055, 0.0830977200000001], [0.7203166949999995, 0.7203166949999995, 0.0830977200000001], [0.7203166949999995, 0.0, 0.58309772], [0.3760306100000005, 0.0, 0.4209067899999996], [0.3760306100000005, 0.3760306100000005, 0.9209067899999996], [1.2493488426328605e-16, 0.6239693899999996, 0.9209067899999996], [0.0, 0.3760306100000005, 0.4209067899999996], [0.6239693899999996, 0.6239693899999996, 0.4209067899999996], [0.6239693899999995, 0.0, 0.9209067899999996], [0.3265887650000001, 0.0, 0.7519460699999996], [0.3265887650000001, 0.3265887650000001, 0.2519460699999996], [1.4608967262954114e-17, 0.6734112349999999, 0.2519460699999996], [0.0, 0.3265887650000001, 0.7519460699999996], [0.6734112349999996, 0.6734112349999999, 0.7519460699999996], [0.6734112349999996, 0.0, 0.2519460699999996]], "symbols": ["F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "F", "La", "La", "La", "La", "La", "La"], "pbc": [true, true, true]} | 321.167821 | 2 | 1 | 0 | 0 | null | null | null | null | null | -75.52944 | 447.6951 | 1.15546 | null | null |
mp-341 | mp-341 | PbF4 | 139 | 5 | 10 | 80 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[-2.15597626, 2.15597626, 4.07023236], [2.15597626, -2.15597626, 4.07023236], [2.15597626, 2.15597626, -4.07023236]], "positions": [[0.75679754, 0.75679754, 0.0], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5], [0.24320245999999998, 0.24320246, 0.0], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "F", "F", "Pb"], "pbc": [true, true, true]} | 75.677564 | 2 | 0 | 0 | 0 | 3ph | 17x17x17 | 3.1 | 0.218333 | 3.318333 | 0 | 610.4816 | 1.97873 | 0.600604 | 5,218.5 |
mp-341 | mp-341-2 | PbF4 | 139 | 5 | 10 | 80 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[-2.1590577957556993, 2.1590577957556993, 4.076049941011464], [2.1590577957556993, -2.1590577957556993, 4.076049941011464], [2.1590577957556993, 2.1590577957556993, -4.076049941011464]], "positions": [[0.7567975400000002, 0.7567975400000002, 6.8367960940911604e-18], [0.5, 0.0, 0.5], [0.0, 0.5, 0.5], [0.24320245999999981, 0.24320245999999976, 0.0], [0.0, 0.0, 0.0]], "symbols": ["F", "F", "F", "F", "Pb"], "pbc": [true, true, true]} | 76.002526 | 2 | 1 | 0 | 0 | 3ph | 16x16x16 | 3.130533 | 0.1999 | 3.330433 | 0 | 606.3041 | 1.98544 | 0.5412 | 8,620.83 |
mp-358 | mp-358 | HgTe | 5 | 6 | 12 | 144 | [[0.5, 0.5, 1.011041681059186e-32], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 2]] | {"cell": [[3.8764141, -2.2634111, 0.0], [3.8764141, 2.2634111, 0.0], [-0.08748661, 0.0, 10.137145119999998]], "positions": [[0.6454838600000001, 0.35451613999999987, 0.0], [0.3505659500000002, 0.0010122699999998864, 0.6665126800000002], [0.9989877300000002, 0.6494340500000001, 0.3334873199999998], [0.5478301149999998, 0.45216988500000016, 0.5], [0.45521632999999967, 0.99808395, 0.1659921099999999], [0.0019160499999999283, 0.5447836700000004, 0.83400789]], "symbols": ["Hg", "Hg", "Hg", "Te", "Te", "Te"], "pbc": [true, true, true]} | 177.884974 | 2 | 0 | 0 | 0 | null | null | null | null | null | -1.822078 | 173.071 | 1.00424 | null | 16,344.62 |
mp-361 | mp-361 | Cu2O | 224 | 6 | 6 | 48 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.23328002, 0.0, 0.0], [0.0, 4.23328002, 0.0], [0.0, 0.0, 4.23328002]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0], [0.25, 0.25, 0.7500000000000004], [0.7500000000000004, 0.25, 0.25], [0.25, 0.7500000000000004, 0.25], [0.7500000000000004, 0.7500000000000004, 0.7500000000000004]], "symbols": ["O", "O", "Cu", "Cu", "Cu", "Cu"], "pbc": [true, true, true]} | 75.863171 | 2 | 0 | 0 | 0 | 3ph | 16x16x16 | 3.0551 | 0.1054 | 3.1605 | 0 | 673.8927 | 0.919125 | 0.137008 | 43,322.82 |
mp-361 | mp-361-2 | Cu2O | 224 | 6 | 6 | 48 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.235063557503747, 0.0, 0.0], [0.0, 4.235063557503747, 0.0], [0.0, 0.0, 4.235063557503747]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0], [0.25, 0.25, 0.75], [0.75, 0.25, 0.25], [0.25, 0.75, 0.25], [0.75, 0.75, 0.75]], "symbols": ["O", "O", "Cu", "Cu", "Cu", "Cu"], "pbc": [true, true, true]} | 75.959098 | 2 | 1 | 0 | 0 | 3ph | 16x16x16 | 3.1043 | 0.155933 | 3.260233 | 0 | 672.5637 | 0.912224 | 0.141457 | 17,979.53 |
mp-370 | mp-370-2 | CdS | 225 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.7049798810169343, 2.7049798810169343], [2.7049798810169343, 0.0, 2.7049798810169343], [2.7049798810169343, 2.7049798810169343, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["Cd", "S"], "pbc": [true, true, true]} | 39.584222 | 2 | 1 | 0 | 0 | null | null | null | null | null | -212.1731 | 275.29 | 1.56622 | null | 5,490.86 |
mp-380 | mp-380 | ZnSe | 186 | 4 | 4 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[4, 0, 0], [0, 4, 0], [0, 0, 2]] | {"cell": [[3.977104060236325, 0.0, 0.0], [-1.9885520301181625, 3.4442731496588936, 0.0], [0.0, 0.0, 6.53358842]], "positions": [[0.33333333333333304, 0.6666666666666665, 0.9994844500000004], [0.6666666666666663, 0.33333333333333326, 0.49948445000000036], [0.33333333333333304, 0.6666666666666665, 0.6255155499999997], [0.6666666666666663, 0.33333333333333326, 0.1255155499999998]], "symbols": ["Zn", "Zn", "Se", "Se"], "pbc": [true, true, true]} | 89.498615 | 2 | 0 | 0 | 0 | 3ph | 18x18x11 | 17.030667 | 0.040433 | 17.0711 | 0 | 245.5615 | 1.7009 | 0.430374 | 20,385.88 |
mp-380 | mp-380-2 | ZnSe | 186 | 4 | 4 | 128 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[4, 0, 0], [0, 4, 0], [0, 0, 2]] | {"cell": [[3.9823034622026343, 0.0, 0.0], [-1.9911517311013172, 3.448775963846204, 0.0], [0.0, 0.0, 6.542130283341719]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.99948445], [0.6666666666666667, 0.3333333333333333, 0.49948445], [0.3333333333333333, 0.6666666666666666, 0.6255155499999996], [0.6666666666666667, 0.3333333333333333, 0.1255155499999996]], "symbols": ["Zn", "Zn", "Se", "Se"], "pbc": [true, true, true]} | 89.850091 | 2 | 1 | 0 | 0 | 3ph | 18x18x11 | 16.536667 | 0.038533 | 16.5752 | 0 | 244.2748 | 1.69653 | 0.427022 | 30,679.93 |
mp-382 | mp-382 | Th3As4 | 220 | 14 | 28 | 28 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[-4.3963514, 4.3963514, 4.3963514], [4.3963514, -4.3963514, 4.3963514], [4.3963514, 4.3963514, -4.3963514]], "positions": [[0.875, 0.25, 0.125], [0.125, 0.875, 0.25], [0.375, 0.625, 0.75], [0.25, 0.125, 0.875], [0.75, 0.375, 0.625], [0.625, 0.75, 0.375], [0.4999999999999998, 0.0, 0.6581478199999998], [0.15814782, 0.5, 0.0], [0.34185218000000006, 0.3418521800000001, 0.3418521800000001], [0.0, 0.15814781999999988, 0.5], [0.8418521800000001, 0.84185218, 0.8418521800000001], [0.9999999999999999, 0.6581478199999998, 0.5], [0.5, 0.0, 0.15814781999999988], [0.6581478199999998, 0.5, 0.0]], "symbols": ["Th", "Th", "Th", "Th", "Th", "Th", "As", "As", "As", "As", "As", "As", "As", "As"], "pbc": [true, true, true]} | 339.88906 | 2 | 0 | 0 | 0 | 3ph | 10x10x10 | 2.916133 | 0.0864 | 3.002533 | 0 | 195.1182 | 0.910212 | 1.07498 | 2,999.83 |
mp-383 | mp-383 | Rb2Te | 62 | 12 | 12 | 144 | [[0.9999999999999999, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 2]] | {"cell": [[8.928273509999995, 0.0, 0.0], [0.0, 5.499151729999998, 0.0], [0.0, 0.0, 10.896734329999996]], "positions": [[0.9708073600000003, 0.75, 0.8255037199999999], [0.0291926399999997, 0.25, 0.17449628000000034], [0.47080736000000034, 0.75, 0.6744962800000003], [0.5291926399999998, 0.25, 0.3255037199999997], [0.8509722600000003, 0.75, 0.4294579099999998], [0.14902774, 0.25, 0.5705420900000003], [0.3509722600000001, 0.75, 0.0705420900000003], [0.64902774, 0.25, 0.9294579099999997], [0.7519574500000004, 0.75, 0.1164699899999998], [0.2480425499999999, 0.25, 0.8835300100000002], [0.2519574500000001, 0.75, 0.3835300100000002], [0.7480425499999999, 0.25, 0.6164699899999999]], "symbols": ["Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Rb", "Te", "Te", "Te", "Te"], "pbc": [true, true, true]} | 535.007107 | 2 | 0 | 0 | 0 | 3ph | 8x13x6 | 0.285533 | 0.080267 | 0.3658 | 0 | 119.9956 | 0.930246 | 0.367083 | 24,167.34 |
mp-384 | mp-384 | MgP4 | 14 | 10 | 10 | 120 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 2]] | {"cell": [[5.12731458, 0.0, 0.0], [0.0, 5.05681351, 0.0], [-1.1314649499999994, 0.0, 7.43744116]], "positions": [[0.0, 0.5, 0.5], [0.0, 0.0, 0.0], [0.7488730100000001, 0.20774680999999967, 0.24558734], [0.2511269899999999, 0.7077468099999997, 0.25441266], [0.2511269899999999, 0.7922531900000002, 0.75441266], [0.7488730100000001, 0.2922531900000003, 0.74558734], [0.6055499100000001, 0.61054434, 0.9016398199999999], [0.39445008999999986, 0.1105443400000001, 0.5983601800000001], [0.39445008999999986, 0.3894556599999999, 0.0983601800000001], [0.6055499100000001, 0.88945566, 0.4016398199999998]], "symbols": ["Mg", "Mg", "P", "P", "P", "P", "P", "P", "P", "P"], "pbc": [true, true, true]} | 192.837035 | 2 | 0 | 0 | 0 | 3ph | 14x14x9 | 7.019767 | 0.203867 | 7.223633 | 0 | 482.838 | 1.03518 | 0.405478 | 44,176.02 |
mp-390 | mp-390 | TiO2 | 141 | 6 | 12 | 108 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[3, 0, 0], [0, 3, 0], [0, 0, 1]] | {"cell": [[-1.8871520581067007, 1.8871520581067007, 4.785261260626119], [1.8871520581067007, -1.8871520581067007, 4.785261260626119], [1.8871520581067007, 1.8871520581067007, -4.785261260626119]], "positions": [[0.45743581999999955, 0.9574358199999993, 0.5000000000000001], [0.7074358199999992, 0.7074358199999992, 0.0], [0.04256418000000061, 0.5425641800000005, 0.49999999999999994], [0.29256418000000073, 0.2925641800000007, 1.6649782930358005e-16], [0.5, 0.49999999999999983, 0.9999999999999999], [0.25000000000000006, 0.7499999999999998, 0.49999999999999994]], "symbols": ["O", "O", "O", "O", "Ti", "Ti"], "pbc": [true, true, true]} | 68.167825 | 2 | 1 | 0 | 0 | 3ph | 17x17x17 | 7.686867 | 0.5365 | 8.223367 | 0 | 849.9394 | 1.69245 | 1.13068 | 34,769.23 |
mp-390 | mp-390-2 | TiO2 | 141 | 6 | 12 | 108 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[3, 0, 0], [0, 3, 0], [0, 0, 1]] | {"cell": [[-1.8864532699999998, 1.8864532699999998, 4.78348934], [1.8864532699999998, -1.8864532699999998, 4.78348934], [1.8864532699999998, 1.8864532699999998, -4.78348934]], "positions": [[0.4574358200000004, 0.9574358200000005, 0.5], [0.7074358200000008, 0.7074358200000004, 3.3403749783338614e-17], [0.042564179999999396, 0.5425641799999994, 0.5], [0.2925641799999994, 0.2925641799999994, 0.0], [0.5, 0.5, 0.0], [0.25, 0.75, 0.5]], "symbols": ["O", "O", "O", "O", "Ti", "Ti"], "pbc": [true, true, true]} | 68.092128 | 2 | 0 | 0 | 0 | 3ph | 17x17x17 | 7.664567 | 0.535233 | 8.1998 | 0 | 851.2568 | 1.69331 | 1.17782 | 22,463.78 |
mp-402 | mp-402 | CdP2 | 33 | 12 | 12 | 144 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 3]] | {"cell": [[9.86259385, 0.0, 0.0], [0.0, 5.38472038, 0.0], [0.0, 0.0, 5.14885241]], "positions": [[0.5064977700000001, 0.7712143699999999, 0.4024510800000002], [0.4935022299999998, 0.22878563000000007, 0.9024510800000003], [0.006497770000000199, 0.7287856300000001, 0.4024510800000002], [0.9935022299999998, 0.27121437, 0.9024510800000003], [0.1210174699999999, 0.4396067600000001, 0.5976405800000002], [0.8789825299999999, 0.5603932399999998, 0.09764058000000019], [0.62101747, 0.06039323999999989, 0.5976405800000002], [0.37898253, 0.93960676, 0.09764058000000019], [0.3474255699999999, 0.60079917, 0.7526083500000003], [0.65257443, 0.39920083, 0.2526083500000005], [0.8474255699999999, 0.89920083, 0.7526083500000003], [0.15257443, 0.1007991700000002, 0.2526083500000005]], "symbols": ["P", "P", "P", "P", "P", "P", "P", "P", "Cd", "Cd", "Cd", "Cd"], "pbc": [true, true, true]} | 273.441702 | 2 | 0 | 0 | 0 | null | null | null | null | null | -2.473604 | 464.5156 | 1.03693 | null | 13,952.55 |
mp-402 | mp-402-2 | CdP2 | 33 | 12 | 12 | 144 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 3]] | {"cell": [[9.87946530997143, 0.0, 0.0], [0.0, 5.393931759453539, 0.0], [0.0, 0.0, 5.157660301580579]], "positions": [[0.5064977700000001, 0.7712143699999999, 0.4024510799999998], [0.49350223, 0.2287856300000001, 0.9024510799999997], [0.006497770000000201, 0.7287856300000002, 0.4024510799999998], [0.99350223, 0.27121437000000004, 0.9024510799999997], [0.12101747000000002, 0.4396067599999998, 0.5976405799999998], [0.87898253, 0.5603932400000002, 0.0976405799999998], [0.62101747, 0.0603932400000002, 0.5976405799999998], [0.37898253, 0.93960676, 0.0976405799999998], [0.3474255700000001, 0.6007991699999995, 0.7526083499999998], [0.65257443, 0.3992008300000006, 0.2526083500000001], [0.84742557, 0.8992008300000007, 0.7526083499999998], [0.15257443, 0.1007991699999995, 0.2526083500000001]], "symbols": ["P", "P", "P", "P", "P", "P", "P", "P", "Cd", "Cd", "Cd", "Cd"], "pbc": [true, true, true]} | 274.847394 | 2 | 1 | 0 | 0 | 3ph | 7x13x13 | 6.764433 | 0.038133 | 6.802567 | -2.472141 | 460.7324 | 1.03649 | 0.382755 | 76,755.39 |
mp-406 | mp-406 | CdTe | 216 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 3.240841335000001, 3.240841335000001], [3.240841335000001, 0.0, 3.240841335000001], [3.240841335000001, 3.240841335000001, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.25000000000000067, 0.2500000000000001, 0.24999999999999997]], "symbols": ["Cd", "Te"], "pbc": [true, true, true]} | 68.077454 | 2 | 0 | 0 | 0 | 3ph | 17x17x17 | 9.874 | 0.028467 | 9.902467 | 0 | 158.6609 | 0.644441 | 0.133115 | 110,968.33 |
mp-409 | mp-409 | NaS | 189 | 12 | 12 | 144 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 3]] | {"cell": [[7.590249860073058, 0.0, 0.0], [-3.795124930036529, 6.573349199894548, 0.0], [0.0, 0.0, 5.29441718]], "positions": [[0.3107682599999999, 0.0, 0.0], [0.6892317400000001, 0.6892317400000001, 0.0], [9.885826739305624e-18, 0.3107682599999999, 0.0], [0.6441596599999998, 0.0, 0.5], [0.3558403400000004, 0.3558403400000002, 0.5], [9.081307766790196e-18, 0.6441596599999998, 0.5], [0.0, 0.0, 0.2995305599999997], [0.0, 0.0, 0.7004694400000003], [0.3333333333333333, 0.6666666666666666, 0.2021226799999999], [0.3333333333333333, 0.6666666666666667, 0.7978773200000001], [0.6666666666666667, 0.3333333333333333, 0.7978773200000001], [0.6666666666666666, 0.3333333333333333, 0.2021226799999999]], "symbols": ["Na", "Na", "Na", "Na", "Na", "Na", "S", "S", "S", "S", "S", "S"], "pbc": [true, true, true]} | 264.156277 | 2 | 0 | 0 | 0 | null | null | null | null | null | -3.416753 | 482.8061 | 2.13557 | null | 12,316.91 |
mp-409 | mp-409-2 | NaS | 189 | 12 | 12 | 144 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 3]] | {"cell": [[7.600323330320171, 0.0, 0.0], [-3.8001616651600854, 6.5820730810328145, 0.0], [0.0, 0.0, 5.301443714688809]], "positions": [[0.3107682600000004, 0.0, 0.0], [0.6892317399999996, 0.6892317399999995, 0.0], [0.0, 0.3107682600000002, 0.0], [0.6441596600000004, 0.0, 0.4999999999999999], [0.3558403399999999, 0.35584033999999976, 0.4999999999999999], [0.0, 0.6441596600000002, 0.4999999999999999], [0.0, 0.0, 0.2995305599999998], [0.0, 0.0, 0.7004694400000002], [0.33333333333333354, 0.6666666666666666, 0.20212267999999978], [0.33333333333333354, 0.6666666666666667, 0.7978773200000002], [0.6666666666666671, 0.3333333333333333, 0.7978773200000002], [0.6666666666666671, 0.3333333333333333, 0.20212267999999978]], "symbols": ["Na", "Na", "Na", "Na", "Na", "Na", "S", "S", "S", "S", "S", "S"], "pbc": [true, true, true]} | 265.209406 | 2 | 1 | 0 | 0 | null | null | null | null | null | -2.003974 | 479.9322 | 2.13854 | null | null |
mp-415 | mp-415 | IrN2 | 14 | 12 | 12 | 144 | [[1.0, 0.0, -2.5986566820691543e-17], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[3, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.83102228, 0.0, 0.0], [0.0, 4.8827166, 0.0], [-1.5166115100000004, 0.0, 4.62811077]], "positions": [[0.2333036899999999, 0.9999313599999996, 0.2207550099999998], [0.7666963099999999, 0.4999313599999997, 0.2792449900000001], [0.7666963099999999, 6.86400000004e-05, 0.77924499], [0.23330368999999998, 0.5000686400000003, 0.7207550099999999], [0.32491644, 0.4127215699999999, 0.15866307000000018], [0.67508356, 0.91272157, 0.3413369299999998], [0.67508356, 0.58727843, 0.8413369299999996], [0.32491644, 0.08727842999999999, 0.6586630700000002], [0.1852845900000002, 0.90173302, 0.7996290400000001], [0.8147154099999998, 0.40173302, 0.7003709599999999], [0.8147154099999998, 0.09826697999999999, 0.2003709599999999], [0.18528459000000008, 0.59826698, 0.29962904000000007]], "symbols": ["Ir", "Ir", "Ir", "Ir", "N", "N", "N", "N", "N", "N", "N", "N"], "pbc": [true, true, true]} | 109.17025 | 2 | 0 | 0 | 0 | 3ph | 15x14x15 | 122.399 | 0.062867 | 122.461867 | 0 | 897.433 | 1.28797 | 0.694676 | 111,381.14 |
mp-422 | mp-422 | BeS | 216 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.4203087, 2.4203087], [2.4203087, 0.0, 2.4203087], [2.4203087, 2.4203087, 0.0]], "positions": [[0.0, 0.0, 0.0], [0.75, 0.75, 0.75]], "symbols": ["Be", "S"], "pbc": [true, true, true]} | 28.355825 | 2 | 0 | 0 | 0 | 3ph | 23x23x23 | 176.1944 | 0.0412 | 176.2356 | 0 | 669.8348 | 0.661409 | 0.090321 | 9,596.77 |
mp-438 | mp-438 | Nd2S3 | 62 | 20 | 20 | 120 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 1]] | {"cell": [[7.38774378, 0.0, 0.0], [0.0, 4.00930971, 0.0], [0.0, 0.0, 15.430974179999998]], "positions": [[0.5062078400000002, 0.25, 0.3899279800000004], [0.49379215999999954, 0.75, 0.6100720199999994], [0.006207840000000099, 0.25, 0.1100720199999996], [0.9937921599999998, 0.75, 0.8899279800000004], [0.8551662699999998, 0.75, 0.2808511599999999], [0.1448337300000001, 0.25, 0.7191488400000001], [0.3551662699999996, 0.75, 0.21914884], [0.6448337300000002, 0.25, 0.7808511599999995], [0.8737237399999999, 0.25, 0.5672543099999999], [0.1262762600000001, 0.75, 0.43274569], [0.37372373999999975, 0.25, 0.93274569], [0.6262762600000001, 0.75, 0.06725431], [0.7349472400000001, 0.75, 0.4559476500000004], [0.2650527599999998, 0.25, 0.5440523499999996], [0.2349472400000001, 0.75, 0.0440523499999996], [0.7650527599999999, 0.25, 0.9559476500000004], [0.6432214199999995, 0.25, 0.2042036800000004], [0.3567785800000001, 0.75, 0.7957963199999996], [0.14322141999999968, 0.25, 0.2957963199999996], [0.85677858, 0.75, 0.7042036800000004]], "symbols": ["S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd"], "pbc": [true, true, true]} | 457.061642 | 2 | 0 | 0 | 0 | 3ph | 9x17x4 | 146.500733 | 0.1218 | 146.622533 | 0 | 325.4764 | 0.896028 | 0.674592 | 18,085.93 |
mp-438 | mp-438-2 | Nd2S3 | 62 | 20 | 20 | 120 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 1]] | {"cell": [[7.389633544539635, 0.0, 0.0], [0.0, 4.010335293512462, 0.0], [0.0, 0.0, 15.434921537651924]], "positions": [[0.5062078100000005, 0.25, 0.3899279799999995], [0.49379218999999935, 0.75, 0.6100720200000009], [0.006207810000000499, 0.25, 0.1100720200000005], [0.9937921899999995, 0.75, 0.8899279799999995], [0.8551662300000002, 0.75, 0.2808511600000002], [0.1448337699999998, 0.25, 0.7191488400000003], [0.35516623000000014, 0.75, 0.21914884000000004], [0.6448337699999996, 0.25, 0.7808511600000001], [0.8737237600000001, 0.25, 0.5672543099999999], [0.1262762399999999, 0.75, 0.4327456900000001], [0.37372375999999996, 0.25, 0.9327456900000005], [0.6262762399999996, 0.75, 0.06725431000000011], [0.7349472200000002, 0.75, 0.45594766000000003], [0.2650527799999998, 0.25, 0.5440523400000004], [0.23494722000000018, 0.75, 0.0440523400000001], [0.7650527799999997, 0.25, 0.9559476599999999], [0.6432213700000002, 0.25, 0.20420368], [0.3567786299999998, 0.75, 0.7957963200000004], [0.1432213700000002, 0.25, 0.2957963200000003], [0.8567786299999995, 0.75, 0.70420368]], "symbols": ["S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd", "Nd"], "pbc": [true, true, true]} | 457.412483 | 2 | 1 | 0 | 0 | 3ph | 9x17x4 | 3.4416 | 0.1222 | 3.5638 | 0 | 325.1717 | 0.896083 | 0.684284 | 31,361.73 |
mp-441 | mp-441 | Rb2Te | 225 | 3 | 12 | 96 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 4.2139094, 4.2139094], [4.2139094, 0.0, 4.2139094], [4.2139094, 4.2139094, 0.0]], "positions": [[0.25, 0.25, 0.25], [0.75, 0.75, 0.75], [0.0, 0.0, 0.0]], "symbols": ["Rb", "Rb", "Te"], "pbc": [true, true, true]} | 149.653052 | 2 | 0 | 0 | 0 | 3ph | 13x13x13 | 1.8533 | 0.0253 | 1.8786 | 0 | 108.4004 | 0.475672 | 0.029916 | 9,437.83 |
mp-463 | mp-463 | KF | 225 | 2 | 8 | 64 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[0.0, 2.6547730699999996, 2.6547730699999996], [2.6547730699999996, 0.0, 2.6547730699999996], [2.6547730699999996, 2.6547730699999996, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["F", "K"], "pbc": [true, true, true]} | 37.420726 | 2 | 0 | 0 | 0 | 3ph | 21x21x21 | 7.1095 | 0.069167 | 7.178667 | 0 | 315.9149 | 1.2802 | 0.409146 | 38,386.1 |
mp-468 | mp-468 | AlF3 | 167 | 8 | 24 | 96 | [[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[2.472187766744306, 1.427318272617125, 4.170097196666667], [-2.472187766744306, 1.427318272617125, 4.170097196666667], [-0.0, -2.85463654523425, 4.170097196666667]], "positions": [[0.6731593033333341, 0.24999999999999983, 0.8268406966666662], [0.8268406966666662, 0.6731593033333338, 0.25], [0.7500000000000001, 0.1731593033333338, 0.3268406966666662], [0.17315930333333368, 0.3268406966666663, 0.75], [0.32684069666666615, 0.7499999999999997, 0.17315930333333407], [0.2500000000000001, 0.8268406966666662, 0.673159303333334], [0.0, 0.0, 0.0], [0.5000000000000001, 0.49999999999999994, 0.5000000000000002]], "symbols": ["F", "F", "F", "F", "F", "F", "Al", "Al"], "pbc": [true, true, true]} | 88.287599 | 2 | 0 | 0 | 0 | 3ph | 16x16x16 | 19.075433 | 0.406233 | 19.481667 | 0 | 794.4069 | 1.22388 | 0.796864 | 29,769.92 |
mp-468 | mp-468-2 | AlF3 | 167 | 8 | 24 | 96 | [[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[2.4751091793939466, 1.4290049509968086, 4.175025048371319], [-2.4751091793939466, 1.4290049509968086, 4.175025048371319], [-0.0, -2.858009901993617, 4.175025048371319]], "positions": [[0.6731593033333331, 0.25, 0.8268406966666665], [0.8268406966666668, 0.6731593033333336, 0.24999999999999972], [0.75, 0.17315930333333343, 0.32684069666666643], [0.1731593033333332, 0.32684069666666676, 0.7499999999999999], [0.32684069666666654, 0.75, 0.17315930333333338], [0.25000000000000033, 0.8268406966666668, 0.673159303333333], [0.0, 0.0, 0.0], [0.5, 0.5, 0.5]], "symbols": ["F", "F", "F", "F", "F", "F", "Al", "Al"], "pbc": [true, true, true]} | 88.600961 | 2 | 1 | 0 | 0 | 3ph | 16x16x16 | 17.617367 | 0.4229 | 18.040267 | 0 | 789.8702 | 1.18988 | 0.728987 | 21,716.6 |
mp-47 | mp-47 | C | 194 | 4 | 4 | 128 | [[1.0, 1.5033724353860317e-17, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[4, 0, 0], [0, 4, 0], [0, 0, 2]] | {"cell": [[2.500962431990252, 0.0, 0.0], [-1.250481215995126, 2.1658970000140694, 0.0], [0.0, 0.0, 4.16366086]], "positions": [[0.3333333333333333, 0.6666666666666666, 0.06281362], [0.6666666666666667, 0.3333333333333333, 0.56281362], [0.6666666666666667, 0.3333333333333334, 0.9371863799999999], [0.3333333333333333, 0.6666666666666667, 0.43718638]], "symbols": ["C", "C", "C", "C"], "pbc": [true, true, true]} | 22.553831 | 2 | 0 | 0 | 0 | 3ph | 30x30x18 | 1,464.381467 | 0.0308 | 1,464.412267 | 0 | 1,314.81 | 1.5385 | 0.363545 | 11,983.59 |
mp-470 | mp-470 | GeO2 | 136 | 6 | 6 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 4]] | {"cell": [[4.4258931, 0.0, 0.0], [0.0, 4.4258931, 0.0], [0.0, 0.0, 2.88634051]], "positions": [[0.6937256799999999, 0.6937256799999999, 0.0], [0.8062743200000001, 0.19372568, 0.5], [0.30627432, 0.30627432, 0.0], [0.19372568, 0.8062743200000001, 0.5], [0.5, 0.5, 0.5], [0.0, 0.0, 0.0]], "symbols": ["O", "O", "O", "O", "Ge", "Ge"], "pbc": [true, true, true]} | 56.539167 | 2 | 0 | 0 | 0 | 3ph | 16x16x24 | 34.808633 | 0.1562 | 34.964833 | 0 | 823.0492 | 1.00475 | 0.624635 | 16,694.51 |
mp-470 | mp-470-2 | GeO2 | 136 | 6 | 6 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 4]] | {"cell": [[4.427583454227638, 0.0, 0.0], [0.0, 4.427583454227638, 0.0], [0.0, 0.0, 2.88756102351194]], "positions": [[0.69372594, 0.69372594, 0.0], [0.80627406, 0.19372594, 0.4999999999999999], [0.30627406, 0.30627406, 0.0], [0.19372594, 0.80627406, 0.4999999999999999], [0.5, 0.5, 0.4999999999999999], [0.0, 0.0, 0.0]], "symbols": ["O", "O", "O", "O", "Ge", "Ge"], "pbc": [true, true, true]} | 56.606289 | 2 | 1 | 0 | 0 | 3ph | 16x16x24 | 37.2441 | 0.139367 | 37.383467 | 0 | 821.6356 | 1.00498 | 0.585338 | 17,297.47 |
mp-471 | mp-471 | CdAs2 | 98 | 6 | 12 | 144 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[2, 0, 0], [0, 2, 0], [0, 0, 3]] | {"cell": [[-3.9844511650000003, 3.9844511650000003, 2.32720749], [3.9844511650000003, -3.9844511650000003, 2.32720749], [3.9844511650000003, 3.9844511650000003, -2.32720749]], "positions": [[0.7500000000000001, 0.24999999999999992, 0.5], [0.0, 0.0, 0.0], [0.37500000000000033, 0.56649015, 0.6914901500000002], [0.31649015000000025, 0.125, 0.6914901500000001], [0.8750000000000003, 0.6835098500000003, 0.3085098500000005], [0.4335098500000002, 0.6250000000000001, 0.3085098500000001]], "symbols": ["Cd", "Cd", "As", "As", "As", "As"], "pbc": [true, true, true]} | 147.785598 | 2 | 0 | 0 | 0 | null | null | null | null | null | -2.164309 | 254.2241 | 0.994544 | null | 3,713.11 |
mp-471 | mp-471-2 | CdAs2 | 98 | 6 | 12 | 144 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[2, 0, 0], [0, 2, 0], [0, 0, 3]] | {"cell": [[-3.992914214755676, 3.992914214755676, 2.3321505227952457], [3.992914214755676, -3.992914214755676, 2.3321505227952457], [3.992914214755676, 3.992914214755676, -2.3321505227952457]], "positions": [[0.75, 0.24999999999999978, 0.5], [0.0, 0.0, 0.0], [0.37499999999999983, 0.5664901499999995, 0.6914901499999995], [0.31649014999999936, 0.12499999999999999, 0.6914901499999995], [0.8750000000000001, 0.6835098500000005, 0.3085098500000005], [0.43350985000000053, 0.6250000000000001, 0.3085098500000005]], "symbols": ["Cd", "Cd", "As", "As", "As", "As"], "pbc": [true, true, true]} | 148.729298 | 2 | 1 | 0 | 0 | 3ph | 13x13x13 | 0.1799 | 0.1573 | 0.3372 | -2.354128 | 251.323 | 0.998952 | 0.467333 | 31,664.71 |
mp-471 | mp-471-3 | CdAs2 | 98 | 6 | 12 | 144 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[2, 0, 0], [0, 2, 0], [0, 0, 3]] | {"cell": [[-3.992914214755676, 3.992914214755676, 2.3321505227952457], [3.992914214755676, -3.992914214755676, 2.3321505227952457], [3.992914214755676, 3.992914214755676, -2.3321505227952457]], "positions": [[0.75, 0.24999999999999978, 0.5], [0.0, 0.0, 0.0], [0.37499999999999983, 0.5664901499999995, 0.6914901499999995], [0.31649014999999936, 0.12499999999999999, 0.6914901499999995], [0.8750000000000001, 0.6835098500000005, 0.3085098500000005], [0.43350985000000053, 0.6250000000000001, 0.3085098500000005]], "symbols": ["Cd", "Cd", "As", "As", "As", "As"], "pbc": [true, true, true]} | 148.729298 | 2 | 1 | 0 | 0 | 3ph | 13x13x13 | 0.1799 | 0.1573 | 0.3372 | -2.354128 | 251.323 | 0.998952 | 0.467333 | 31,673.71 |
mp-473 | mp-473-2 | Na3P11 | 60 | 56 | 56 | 112 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[9.737568919092325, 0.0, 0.0], [0.0, 12.375547223255634, 0.0], [0.0, 0.0, 10.248027723463542]], "positions": [[0.5, 0.7418225, 0.25], [0.0, 0.7581775, 0.75], [0.5, 0.2581774999999999, 0.75], [0.0, 0.24182250000000008, 0.25], [0.2552149599999995, 0.9993177399999995, 0.5817140600000001], [0.7552149599999995, 0.5006822600000005, 0.41828593999999997], [0.24478504000000048, 0.5006822600000005, 0.0817140600000001], [0.7447850400000005, 0.9993177399999995, 0.9182859399999999], [0.7447850400000005, 0.0006822600000005, 0.41828593999999997], [0.24478504000000048, 0.49931773999999945, 0.5817140600000001], [0.7552149599999995, 0.49931773999999945, 0.9182859399999999], [0.2552149599999995, 0.0006822600000005, 0.0817140600000001], [0.5, 0.5000281999999996, 0.25], [0.0, 0.9999718000000002, 0.75], [0.5, 0.49997180000000035, 0.75], [0.0, 2.8199999999599998e-05, 0.25], [0.1940766199999995, 0.2380129299999996, 0.7610904900000003], [0.6940766199999995, 0.2619870700000004, 0.23890950999999966], [0.3059233800000005, 0.2619870700000004, 0.2610904900000004], [0.8059233800000005, 0.2380129299999996, 0.7389095099999997], [0.8059233800000005, 0.7619870700000002, 0.23890950999999966], [0.3059233800000005, 0.7380129299999996, 0.7610904900000003], [0.6940766199999995, 0.7380129299999996, 0.7389095099999997], [0.1940766199999995, 0.7619870700000002, 0.2610904900000004], [0.1023691199999994, 0.2063721699999996, 0.5627241500000002], [0.6023691199999993, 0.2936278300000004, 0.4372758499999999], [0.3976308800000005, 0.2936278300000004, 0.0627241500000002], [0.8976308800000006, 0.2063721699999996, 0.9372758499999998], [0.8976308800000006, 0.7936278300000004, 0.4372758499999999], [0.3976308800000005, 0.7063721699999994, 0.5627241500000002], [0.6023691199999993, 0.7063721699999994, 0.9372758499999998], [0.1023691199999994, 0.7936278300000004, 0.0627241500000002], [0.08588411999999959, 0.1167668699999995, 0.8858145900000003], [0.5858841199999995, 0.3832331300000005, 0.1141854099999997], [0.4141158800000004, 0.3832331300000005, 0.3858145900000003], [0.9141158800000004, 0.1167668699999995, 0.6141854099999997], [0.9141158800000004, 0.8832331300000004, 0.1141854099999997], [0.4141158800000004, 0.6167668699999995, 0.8858145900000003], [0.5858841199999995, 0.6167668699999995, 0.6141854099999997], [0.08588411999999959, 0.8832331300000004, 0.3858145900000003], [0.0891706199999995, 0.3928635899999996, 0.8169079000000004], [0.5891706199999995, 0.10713641000000039, 0.1830920999999998], [0.4108293800000005, 0.10713641000000039, 0.3169079000000004], [0.9108293800000005, 0.3928635899999996, 0.6830920999999998], [0.9108293800000005, 0.6071364100000004, 0.1830920999999998], [0.4108293800000005, 0.8928635899999995, 0.8169079000000004], [0.5891706199999995, 0.8928635899999995, 0.6830920999999998], [0.0891706199999995, 0.6071364100000004, 0.3169079000000004], [0.5201162499999996, 0.1385152299999994, 0.49860517], [0.0201162499999996, 0.36148477000000045, 0.5013948300000001], [0.9798837500000004, 0.36148477000000045, 0.9986051699999999], [0.4798837500000004, 0.1385152299999994, 0.0013948300000001], [0.4798837500000004, 0.8614847700000006, 0.5013948300000001], [0.9798837500000004, 0.6385152299999994, 0.49860517], [0.0201162499999996, 0.6385152299999994, 0.0013948300000001], [0.5201162499999996, 0.8614847700000006, 0.9986051699999999]], "symbols": ["Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "Na", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P", "P"], "pbc": [true, true, true]} | 1,234.966701 | 2 | 1 | 0 | 0 | 3ph | 7x5x7 | 0.256567 | 0.0997 | 0.356267 | 0 | 449.1091 | 1.4658 | 0.449509 | 251,737.1 |
mp-476 | mp-476 | Ge3N4 | 227 | 14 | 56 | 56 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[0.0, 4.113931285, 4.113931285], [4.113931285, 0.0, 4.113931285], [4.113931285, 4.113931285, 0.0]], "positions": [[0.625, 0.625, 0.625], [0.125, 0.625, 0.625], [0.625, 0.625, 0.125], [0.625, 0.125, 0.625], [0.0, 0.0, 0.0], [0.25, 0.25, 0.25], [0.38303943, 0.8508817100000002, 0.3830394299999999], [0.86696057, 0.86696057, 0.39911828999999976], [0.86696057, 0.86696057, 0.86696057], [0.39911828999999976, 0.86696057, 0.86696057], [0.38303943, 0.38303943, 0.38303943], [0.8508817100000002, 0.38303943, 0.3830394299999999], [0.86696057, 0.39911828999999976, 0.86696057], [0.3830394299999999, 0.3830394299999999, 0.8508817100000002]], "symbols": ["Ge", "Ge", "Ge", "Ge", "Ge", "Ge", "N", "N", "N", "N", "N", "N", "N", "N"], "pbc": [true, true, true]} | 139.251889 | 2 | 0 | 0 | 0 | 3ph | 13x13x13 | 41.333 | 0.262633 | 41.595633 | 0 | 829.8624 | 1.36372 | 0.558923 | 14,688.15 |
mp-486 | mp-486 | NiP2 | 15 | 6 | 12 | 144 | [[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 2]] | {"cell": [[3.1542934449999995, -2.783476615, 0.0], [3.1542934449999995, 2.783476615, 0.0], [-2.7584343000000002, 0.0, 4.846494649999999]], "positions": [[0.5879310400000005, 0.8143637999999999, 0.83537385], [0.18563620000000006, 0.41206895999999915, 0.66462615], [0.8143638, 0.5879310400000007, 0.3353738499999999], [0.4120689599999993, 0.18563619999999978, 0.16462615], [0.9999999999999998, 0.5, 0.0], [0.5, 0.0, 0.5]], "symbols": ["P", "P", "P", "P", "Ni", "Ni"], "pbc": [true, true, true]} | 85.103497 | 2 | 0 | 0 | 0 | 3ph | 17x17x13 | 29.8832 | 0.105667 | 29.988867 | 0 | 488.7356 | 1.27839 | 0.459564 | 115,619.74 |
mp-486 | mp-486-2 | NiP2 | 15 | 6 | 12 | 144 | [[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 3, 0], [0, 0, 2]] | {"cell": [[3.1556249026488836, -2.784651547292811, 0.0], [3.1556249026488836, 2.784651547292811, 0.0], [-2.7595986616904122, 0.0, 4.848540402078722]], "positions": [[0.587931040000001, 0.8143637999999994, 0.8353738500000003], [0.1856362000000008, 0.4120689599999992, 0.6646261499999997], [0.8143637999999994, 0.587931040000001, 0.3353738500000003], [0.4120689599999993, 0.18563620000000067, 0.1646261499999997], [2.0014360522372892e-16, 0.5000000000000002, 0.0], [0.5, 0.0, 0.5]], "symbols": ["P", "P", "P", "P", "Ni", "Ni"], "pbc": [true, true, true]} | 85.211311 | 2 | 1 | 0 | 0 | 3ph | 17x17x13 | 30.550167 | 0.103767 | 30.653933 | 0 | 487.9582 | 1.27874 | 0.468001 | 44,326.13 |
mp-502 | mp-502-2 | As4S5 | 11 | 18 | 18 | 144 | [[1.0, 0.0, -1.6487171427729525e-17], [0.0, 1.0, 0.0], [0.0, 0.0, 0.9999999999999999]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[7.245820405444899, 0.0, 0.0], [0.0, 8.037196798645706, 0.0], [-1.6715647969514724, 0.0, 7.5554737928835705]], "positions": [[0.7420479199999996, 0.49439594, 0.4014351800000001], [0.2579520800000004, 0.9943959400000002, 0.5985648200000001], [0.2579520800000004, 0.5056040600000002, 0.5985648200000001], [0.7420479199999996, 0.0056040600000002, 0.4014351800000001], [0.5375615500000008, 0.75, 0.9736146100000003], [0.4624384499999992, 0.25, 0.026385390000000102], [0.1901065300000004, 0.75, 0.98381085], [0.8098934699999997, 0.25, 0.0161891500000003], [0.2110811000000002, 0.75, 0.44471388000000023], [0.7889188999999998, 0.25, 0.5552861199999997], [0.4516504400000001, 0.46483734000000054, 0.22017512000000014], [0.5483495599999999, 0.9648373400000008, 0.7798248800000002], [0.5483495599999999, 0.5351626599999997, 0.7798248800000002], [0.4516504400000001, 0.0351626599999997, 0.22017512000000014], [0.9129290900000003, 0.4726110200000003, 0.1893673500000001], [0.08707090999999957, 0.9726110200000008, 0.8106326500000002], [0.9129290900000003, 0.0273889799999997, 0.1893673500000001], [0.08707090999999957, 0.5273889799999997, 0.8106326500000002]], "symbols": ["As", "As", "As", "As", "As", "As", "As", "As", "S", "S", "S", "S", "S", "S", "S", "S", "S", "S"], "pbc": [true, true, true]} | 440.001211 | 2 | 1 | 0 | 0 | null | null | null | null | null | -4.242093 | 372.4519 | 1.49532 | null | 92,753.99 |
mp-510 | mp-510 | TaO2 | 88 | 48 | 96 | 96 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[-6.82926805, 6.82926805, 2.98713534], [6.82926805, -6.82926805, 2.98713534], [6.82926805, 6.82926805, -2.98713534]], "positions": [[0.7508354700000005, 0.3857830199999998, 0.8882618099999997], [0.6125736600000009, 0.000835470000000627, 0.865052450000001], [0.13578301999999967, 0.7475212099999999, 0.13494754999999903], [0.4975212100000002, 0.8625736600000012, 0.1117381900000003], [0.9991645299999994, 0.8642169800000002, 0.6117381900000003], [0.13742633999999895, 0.24916452999999947, 0.634947549999999], [0.6142169800000001, 0.5024787900000001, 0.365052450000001], [0.25247879000000006, 0.38742633999999904, 0.38826180999999976], [0.25152014000000134, 0.9015429000000003, 0.8976353799999996], [0.10388476000000135, 0.5015201400000012, 0.8499772400000011], [0.6515428999999998, 0.2539075200000003, 0.15002275999999898], [0.003907520000000295, 0.3538847600000012, 0.10236461999999992], [0.4984798599999989, 0.3484571000000001, 0.6023646200000001], [0.646115239999999, 0.7484798599999992, 0.650022759999999], [0.09845710000000021, 0.99609248, 0.349977240000001], [0.7460924799999998, 0.8961152399999988, 0.3976353799999998], [0.7687226600000016, 0.6338367399999999, 0.10688258000000059], [0.4118400800000011, 0.018722660000001695, 0.6348859200000018], [0.3838367400000001, 0.7769541599999994, 0.3651140799999983], [0.5269541599999993, 0.661840080000001, 0.8931174199999994], [0.9812773399999984, 0.6161632600000001, 0.3931174199999994], [0.33815991999999895, 0.23127733999999836, 0.8651140799999982], [0.3661632600000002, 0.4730458400000008, 0.1348859200000017], [0.22304584000000066, 0.5881599199999991, 0.6068825800000006], [0.24276214000000074, 0.0850035699999994, 0.09867794999999992], [0.8940841900000007, 0.4927621400000006, 0.6577585700000013], [0.8350035699999993, 0.23632561999999943, 0.3422414299999986], [0.9863256199999998, 0.14408419000000086, 0.9013220500000003], [0.5072378599999994, 0.16499643000000064, 0.40132205], [0.8559158099999994, 0.7572378599999995, 0.8422414299999986], [0.9149964300000005, 0.01367438000000044, 0.15775857000000124], [0.7636743800000002, 0.10591580999999914, 0.5986779499999997], [0.2735655700000015, 0.7797146500000005, 0.75403848], [0.26952709000000163, 0.5235655700000015, 0.9938509200000011], [0.5297146500000005, 0.2756761700000006, 0.0061490799999989985], [0.025676170000000522, 0.5195270900000015, 0.24596152000000007], [0.4764344299999986, 0.47028534999999955, 0.7459615200000002], [0.4804729099999985, 0.7264344299999985, 0.506149079999999], [0.2202853499999994, 0.9743238299999996, 0.49385092000000086], [0.7243238299999997, 0.7304729099999987, 0.2540384799999999], [0.729893910000001, 0.21347491000000007, 0.7421533400000004], [0.7377405700000008, 0.9798939100000013, 0.016419000000001082], [0.9634749100000003, 0.7213215699999999, 0.9835809999999989], [0.47132156999999986, 0.9877405700000009, 0.25784665999999967], [0.020106089999998914, 0.03652509000000009, 0.7578466599999995], [0.01225942999999941, 0.270106089999999, 0.48358099999999893], [0.7865250900000001, 0.5286784300000005, 0.5164190000000011], [0.2786784300000005, 0.2622594299999995, 0.24215334000000052]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta"], "pbc": [true, true, true]} | 557.266851 | 2 | 0 | 0 | 0 | null | null | null | null | null | -56.76576 | 763.1815 | 1.65766 | null | 12,446.07 |
mp-510 | mp-510-2 | TaO2 | 88 | 48 | 96 | 96 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[-6.829811339669623, 6.829811339669623, 2.987372975975058], [6.829811339669623, -6.829811339669623, 2.987372975975058], [6.829811339669623, 6.829811339669623, -2.987372975975058]], "positions": [[0.7508354699999995, 0.385783019999999, 0.8882618099999994], [0.6125736599999999, 0.0008354699999995012, 0.8650524500000003], [0.13578301999999878, 0.7475212099999993, 0.13494754999999942], [0.4975212099999995, 0.8625736599999998, 0.11173819000000029], [0.9991645299999998, 0.8642169800000005, 0.6117381900000004], [0.13742633999999979, 0.24916453000000013, 0.6349475499999997], [0.6142169800000005, 0.5024787900000002, 0.3650524500000003], [0.2524787900000002, 0.3874263399999999, 0.3882618099999995], [0.2515201399999986, 0.901542899999999, 0.8976353799999989], [0.10388475999999974, 0.501520139999999, 0.8499772399999996], [0.6515428999999988, 0.25390752000000033, 0.15002276000000012], [0.0039075199999999664, 0.35388475999999985, 0.10236462000000081], [0.4984798600000005, 0.34845710000000046, 0.6023646200000007], [0.6461152399999995, 0.7484798600000007, 0.6500227600000001], [0.09845710000000023, 0.9960924799999996, 0.3499772399999998], [0.7460924799999993, 0.8961152399999998, 0.3976353799999991], [0.76872266, 0.6338367399999998, 0.10688258000000019], [0.4118400799999999, 0.0187226599999999, 0.6348859200000002], [0.3838367399999997, 0.7769541599999996, 0.3651140799999997], [0.5269541599999994, 0.6618400799999997, 0.8931174199999998], [0.9812773399999998, 0.6161632600000002, 0.3931174199999998], [0.3381599199999998, 0.23127733999999978, 0.8651140799999997], [0.3661632600000002, 0.4730458400000001, 0.13488592000000008], [0.22304584000000005, 0.58815992, 0.60688258], [0.24276214000000018, 0.0850035699999998, 0.09867794999999992], [0.8940841900000002, 0.4927621399999999, 0.6577585700000004], [0.8350035699999994, 0.23632561999999963, 0.34224142999999957], [0.9863256199999999, 0.14408419000000033, 0.9013220500000001], [0.5072378599999995, 0.16499643, 0.40132205000000004], [0.8559158099999993, 0.7572378599999995, 0.8422414299999997], [0.9149964300000001, 0.013674380000000071, 0.1577585700000004], [0.76367438, 0.1059158099999995, 0.5986779499999999], [0.2735655699999999, 0.7797146500000002, 0.7540384800000002], [0.2695270899999994, 0.5235655699999999, 0.9938509199999995], [0.5297146500000003, 0.2756761700000001, 0.006149080000000115], [0.02567617000000009, 0.5195270899999997, 0.24596151999999963], [0.4764344299999997, 0.4702853499999992, 0.7459615199999995], [0.4804729099999999, 0.7264344299999997, 0.5061490800000004], [0.22028534999999952, 0.9743238299999999, 0.49385091999999964], [0.7243238299999993, 0.7304729099999998, 0.2540384800000004], [0.7298939099999996, 0.2134749099999995, 0.7421533399999997], [0.7377405699999997, 0.9798939099999995, 0.016419000000000007], [0.9634749099999991, 0.7213215699999996, 0.9835809999999998], [0.4713215699999994, 0.9877405699999995, 0.25784665999999984], [0.02010609000000018, 0.03652509000000006, 0.7578466599999999], [0.012259430000000068, 0.27010609000000024, 0.483581], [0.78652509, 0.52867843, 0.516419], [0.2786784299999999, 0.26225942999999974, 0.2421533399999997]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta", "Ta"], "pbc": [true, true, true]} | 557.399858 | 2 | 1 | 0 | 0 | null | null | null | null | null | -56.66117 | 762.8358 | 1.65751 | null | null |
mp-524 | mp-524 | Ba3As14 | 14 | 34 | 34 | 136 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 1, 0], [0, 0, 2]] | {"cell": [[6.840930231213202, 0.0, 0.0], [0.0, 13.52799972, 0.0], [-6.787348489449149, 0.0, 9.900399899533252]], "positions": [[0.07358728000000099, 0.49389432, 0.1849127000000008], [0.9264127199999995, 0.9938943199999999, 0.3150872999999992], [0.9264127199999991, 0.50610568, 0.8150872999999992], [0.07358728000000103, 0.00610568, 0.6849127000000008], [0.2394045500000008, 0.6405076300000001, 0.1357405700000007], [0.7605954499999994, 0.1405076300000001, 0.36425942999999916], [0.7605954499999994, 0.3594923699999999, 0.8642594299999993], [0.23940455000000066, 0.8594923699999999, 0.6357405700000007], [0.2664873600000006, 0.4398636, 0.82637673], [0.7335126399999995, 0.9398636, 0.6736232699999999], [0.7335126399999996, 0.5601364, 0.17362326999999997], [0.2664873600000003, 0.0601364, 0.3263767299999999], [0.3056288800000004, 0.81170098, 0.9802589400000002], [0.6943711199999996, 0.3117009799999999, 0.5197410599999995], [0.6943711199999996, 0.18829902, 0.0197410599999995], [0.3056288800000005, 0.6882990199999998, 0.4802589400000005], [0.4314990800000009, 0.92373493, 0.8768099100000005], [0.568500919999999, 0.42373493, 0.6231900899999994], [0.5685009199999995, 0.07626506999999999, 0.1231900899999995], [0.4314990800000009, 0.57626507, 0.3768099100000004], [0.011215810000000602, 0.7801495199999998, 0.1305274200000006], [0.9887841899999994, 0.2801495199999997, 0.3694725799999993], [0.9887841899999994, 0.2198504800000002, 0.8694725799999993], [0.011215810000000407, 0.7198504800000001, 0.6305274200000005], [0.9043945900000017, 0.77956062, 0.7812409500000006], [0.09560540999999878, 0.27956062, 0.7187590499999994], [0.09560540999999881, 0.22043938, 0.2187590499999994], [0.9043945900000017, 0.7204393799999997, 0.2812409500000006], [0.0, 0.0, 0.0], [0.9999999999999998, 0.5, 0.4999999999999999], [0.569523950000001, 0.84208234, 0.37146137000000046], [0.4304760499999991, 0.3420823400000002, 0.1285386299999994], [0.430476049999999, 0.15791765999999996, 0.6285386299999993], [0.569523950000001, 0.65791766, 0.8714613700000006]], "symbols": ["As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "As", "Ba", "Ba", "Ba", "Ba", "Ba", "Ba"], "pbc": [true, true, true]} | 916.223621 | 2 | 0 | 0 | 0 | 3ph | 11x5x6 | 0.313133 | 0.0961 | 0.409233 | 0 | 257.101 | 1.37465 | 0.439398 | 37,625.96 |
mp-552 | mp-552 | Th3Sb4 | 220 | 14 | 28 | 28 | [[-0.5, 0.5, 0.5], [0.5, -0.5, 0.5], [0.5, 0.5, -0.5]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[-4.66115911, 4.66115911, 4.66115911], [4.66115911, -4.66115911, 4.66115911], [4.66115911, 4.66115911, -4.66115911]], "positions": [[0.875, 0.25, 0.125], [0.125, 0.875, 0.25], [0.375, 0.625, 0.75], [0.25, 0.125, 0.875], [0.75, 0.375, 0.625], [0.625, 0.75, 0.375], [0.5, 0.0, 0.65917168], [0.1591716800000001, 0.5, 0.0], [0.34082831999999996, 0.34082832, 0.34082832], [3.8710482271710936e-17, 0.1591716800000001, 0.5], [0.84082832, 0.84082832, 0.84082832], [0.0, 0.65917168, 0.5], [0.5, 0.0, 0.1591716800000001], [0.65917168, 0.5, 0.0]], "symbols": ["Th", "Th", "Th", "Th", "Th", "Th", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb", "Sb"], "pbc": [true, true, true]} | 405.080908 | 2 | 0 | 0 | 0 | 3ph | 9x9x9 | 0.053367 | 0.1627 | 0.216067 | 0 | 153.8937 | 1.1934 | 0.686841 | 5,961.69 |
mp-557 | mp-557 | TeO2 | 92 | 12 | 12 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.82050783, 0.0, 0.0], [0.0, 4.82050783, 0.0], [0.0, 0.0, 7.44303636]], "positions": [[0.2506434199999998, 0.35826227, 0.8063058300000002], [0.74935658, 0.64173773, 0.3063058300000001], [0.35826227, 0.2506434199999998, 0.1936941699999999], [0.8582622699999999, 0.24935658000000016, 0.5563058300000001], [0.64173773, 0.74935658, 0.6936941699999999], [0.7506434199999998, 0.14173773, 0.9436941700000002], [0.24935658000000016, 0.8582622699999999, 0.4436941699999999], [0.14173773, 0.7506434199999998, 0.0563058300000001], [0.4822765899999998, 0.4822765899999998, 0.0], [0.0177234100000002, 0.9822765899999998, 0.25], [0.9822765899999998, 0.0177234100000002, 0.75], [0.5177234100000002, 0.5177234100000002, 0.5]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Te", "Te", "Te", "Te"], "pbc": [true, true, true]} | 172.956037 | 2 | 0 | 0 | 0 | null | null | null | null | null | -41.72962 | 764.8526 | 1.58795 | null | 2,888.22 |
mp-557 | mp-557-2 | TeO2 | 92 | 12 | 12 | 96 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[2, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[4.826972719154957, 0.0, 0.0], [0.0, 4.826972719154957, 0.0], [0.0, 0.0, 7.453018379890986]], "positions": [[0.2506434199999998, 0.3582622700000003, 0.3063058299999998], [0.7493565800000002, 0.6417377299999998, 0.8063058299999999], [0.3582622700000003, 0.2506434199999998, 0.6936941700000001], [0.8582622700000001, 0.2493565800000002, 0.0563058299999999], [0.6417377299999998, 0.7493565800000002, 0.19369417000000017], [0.7506434199999998, 0.1417377299999997, 0.4436941700000002], [0.2493565800000002, 0.8582622700000001, 0.9436941699999999], [0.1417377299999997, 0.7506434199999998, 0.5563058299999999], [0.4822765899999999, 0.4822765899999999, 0.5], [0.0177234100000001, 0.9822765899999998, 0.75], [0.9822765899999998, 0.0177234100000001, 0.25], [0.5177234100000001, 0.5177234100000001, 0.0]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Te", "Te", "Te", "Te"], "pbc": [true, true, true]} | 173.652836 | 2 | 1 | 0 | 0 | null | null | null | null | null | -40.59884 | 759.5364 | 1.59101 | null | 30,968.57 |
mp-563 | mp-563 | C3N4 | 227 | 14 | 56 | 56 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[0.0, 3.365398155, 3.365398155], [3.365398155, 0.0, 3.365398155], [3.365398155, 3.365398155, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.75, 0.75, 0.75], [0.12500000000000017, 0.6249999999999999, 0.12500000000000006], [0.12500000000000017, 0.12500000000000017, 0.625], [0.6249999999999997, 0.12500000000000003, 0.12499999999999999], [0.125, 0.125, 0.125], [0.3693208800000001, 0.8920373599999998, 0.3693208800000001], [0.8806791199999999, 0.8806791199999999, 0.35796264000000017], [0.35796263999999994, 0.8806791199999996, 0.8806791200000001], [0.8806791199999999, 0.8806791199999999, 0.8806791199999999], [0.8920373599999998, 0.3693208800000001, 0.3693208800000001], [0.3693208799999998, 0.3693208800000001, 0.3693208800000002], [0.36932087999999996, 0.36932087999999996, 0.8920373599999999], [0.8806791199999996, 0.35796263999999994, 0.8806791200000001]], "symbols": ["C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N", "N", "N"], "pbc": [true, true, true]} | 76.232358 | 2 | 0 | 0 | 0 | null | null | null | null | null | -550.3753 | 1,255.19 | 1.16011 | null | 566.45 |
mp-563 | mp-563-2 | C3N4 | 227 | 14 | 56 | 56 | [[0.0, 0.5, 0.5], [0.5, 0.0, 0.5], [0.5, 0.5, 0.0]] | [[1, 0, 0], [0, 1, 0], [0, 0, 1]] | {"cell": [[0.0, 3.3664376191993397, 3.3664376191993397], [3.3664376191993397, 0.0, 3.3664376191993397], [3.3664376191993397, 3.3664376191993397, 0.0]], "positions": [[0.5, 0.5, 0.5], [0.75, 0.75, 0.75], [0.125, 0.625, 0.125], [0.12499999999999994, 0.12499999999999994, 0.625], [0.625, 0.125, 0.125], [0.125, 0.125, 0.125], [0.3693208800000002, 0.8920373599999997, 0.3693208799999999], [0.8806791199999999, 0.8806791199999999, 0.35796264000000017], [0.3579626400000003, 0.8806791199999998, 0.8806791199999998], [0.8806791199999999, 0.8806791199999999, 0.8806791199999999], [0.8920373599999996, 0.36932088, 0.36932088], [0.36932088, 0.36932088, 0.36932088], [0.3693208800000002, 0.3693208800000002, 0.8920373599999997], [0.8806791199999998, 0.3579626400000003, 0.8806791199999998]], "symbols": ["C", "C", "C", "C", "C", "C", "N", "N", "N", "N", "N", "N", "N", "N"], "pbc": [true, true, true]} | 76.303017 | 2 | 1 | 0 | 0 | null | null | null | null | null | -550.849 | 1,254.277 | 1.16029 | null | 17,540.35 |
mp-588 | mp-588 | GaF3 | 167 | 8 | 24 | 96 | [[0.6666666666666666, -0.3333333333333333, -0.3333333333333333], [0.3333333333333333, 0.3333333333333333, -0.6666666666666666], [0.3333333333333333, 0.3333333333333333, 0.3333333333333333]] | [[2, 0, 0], [0, 2, 0], [0, 0, 1]] | {"cell": [[2.4841962709497927, 1.4342513857527275, 4.382310926666666], [-2.484196270949793, 1.4342513857527275, 4.382310926666666], [1e-16, -2.868502771505455, 4.382310926666666]], "positions": [[0.7500000000000001, 0.13009082333333308, 0.36990917666666695], [0.130090823333333, 0.3699091766666669, 0.75], [0.6300908233333331, 0.2500000000000001, 0.8699091766666666], [0.8699091766666671, 0.630090823333333, 0.2499999999999999], [0.2500000000000003, 0.8699091766666667, 0.6300908233333331], [0.36990917666666695, 0.75, 0.13009082333333313], [0.0, 0.0, 0.0], [0.5000000000000001, 0.5000000000000001, 0.4999999999999999]], "symbols": ["F", "F", "F", "F", "F", "F", "Ga", "Ga"], "pbc": [true, true, true]} | 93.684042 | 2 | 0 | 0 | 0 | 3ph | 15x15x15 | 8.403767 | 0.265067 | 8.668833 | 0 | 657.9662 | 1.24748 | 0.673157 | 24,077.57 |
mp-602 | mp-602 | Te2Mo | 194 | 6 | 6 | 150 | [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]] | [[5, 0, 0], [0, 5, 0], [0, 0, 1]] | {"cell": [[3.4897535456119884, 0.0, 0.0], [-1.7448767728059942, 3.022215223446798, 0.0], [0.0, 0.0, 14.20771349]], "positions": [[0.3333333333333334, 0.6666666666666666, 0.25], [0.6666666666666669, 0.33333333333333337, 0.75], [0.3333333333333334, 0.6666666666666666, 0.6226684900000002], [0.6666666666666669, 0.3333333333333333, 0.1226684900000001], [0.6666666666666669, 0.33333333333333337, 0.37733150999999987], [0.3333333333333334, 0.6666666666666667, 0.8773315099999998]], "symbols": ["Mo", "Mo", "Te", "Te", "Te", "Te"], "pbc": [true, true, true]} | 149.845718 | 2 | 0 | 0 | 0 | 3ph | 21x21x5 | 23.7416 | 0.020767 | 23.762367 | 0 | 293.6077 | 0.896582 | 0.540167 | 17,199.96 |
mp-604 | mp-604 | Nb2O5 | 15 | 14 | 28 | 112 | [[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]] | [[1, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[6.394395875, -2.4408933099999985, 0.0], [6.394395875, 2.4408933099999985, 0.0], [-1.3765204599999992, 0.0, 5.371574319999999]], "positions": [[0.8648928900000004, 0.7237688499999995, 0.8719845], [0.2762311500000008, 0.1351071099999996, 0.6280155000000001], [0.13510710999999995, 0.2762311500000005, 0.1280155000000001], [0.7237688499999995, 0.8648928900000002, 0.3719844999999999], [0.10529175000000013, 0.8947082499999999, 0.25], [0.8947082499999999, 0.10529174999999995, 0.7499999999999999], [0.44113861000000015, 0.3373965099999996, 0.0237223600000003], [0.6626034900000006, 0.5588613899999999, 0.4762776399999997], [0.55886139, 0.6626034900000005, 0.9762776399999997], [0.33739650999999976, 0.44113861, 0.5237223600000003], [0.8992857400000002, 0.38186435999999935, 0.75508913], [0.6181356400000004, 0.10071425999999986, 0.7449108700000001], [0.1007142599999999, 0.6181356400000004, 0.24491087000000003], [0.3818643599999996, 0.89928574, 0.25508913]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Nb", "Nb", "Nb", "Nb"], "pbc": [true, true, true]} | 167.679473 | 2 | 0 | 0 | 0 | null | null | null | null | null | -81.1717 | 954.663 | 1.72235 | null | 40,401.48 |
mp-604 | mp-604-2 | Nb2O5 | 15 | 14 | 28 | 112 | [[0.5, 0.5, 0.0], [-0.5, 0.5, 0.0], [0.0, 0.0, 1.0]] | [[1, 0, 0], [0, 2, 0], [0, 0, 2]] | {"cell": [[6.395552629591491, -2.441334870797747, 0.0], [6.395552629591491, 2.441334870797747, 0.0], [-1.3767694743546801, 0.0, 5.372546044832127]], "positions": [[0.8648928900000001, 0.7237688499999998, 0.8719845], [0.2762311500000001, 0.1351071099999999, 0.6280155], [0.13510710999999986, 0.27623115, 0.1280154999999999], [0.7237688499999999, 0.8648928900000001, 0.3719844999999999], [0.10529175000000013, 0.8947082499999999, 0.25], [0.8947082499999998, 0.10529175000000003, 0.75], [0.44113860999999965, 0.3373965099999996, 0.0237223599999998], [0.6626034900000006, 0.55886139, 0.4762776400000002], [0.5588613900000002, 0.6626034900000003, 0.9762776400000002], [0.3373965099999993, 0.44113860999999954, 0.5237223599999998], [0.8992857400000001, 0.38186435999999996, 0.75508913], [0.61813564, 0.10071425999999994, 0.74491087], [0.10071425999999992, 0.61813564, 0.24491087], [0.3818643599999999, 0.8992857400000001, 0.25508913]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Nb", "Nb", "Nb", "Nb"], "pbc": [true, true, true]} | 167.77049 | 2 | 1 | 0 | 0 | null | null | null | null | null | -81.16256 | 953.8149 | 1.722 | null | 108,226.12 |
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Phonix: Database for Anharmonic Phonon Interactions
About
Phonix is a first-principles database of anharmonic phonon interactions.
Phonix v2026.03.28 targets approximately 20,000 inorganic, non-metallic, and non-magnetic compounds drawn from the Materials Project (v2022.10.28) and Phonondb (v2018-04-07), including thermal conductivity data for over 6,800 materials.
The database was generated using the automated workflow software auto-kappa (GitHub), which integrates VASP and ALAMODE for first-principles anharmonic phonon calculations.
Links
- Phonix Website: https://phonix-db.org
- Auto-kappa GitHub: https://github.com/masato1122/auto-kappa
- Auto-kappa Documentation: https://masato1122.github.io/auto-kappa/
- phonon_e3nn: https://github.com/masato1122/phonon_e3nn/tree/develop
Citation
If you use Phonix, please cite:
Masato Ohnishi, Tianqi Deng, Pol Torres, Zhihao Xu, Terumasa Tadano, Haoming Zhang, Wei Nong, Masatoshi Hanai, Zeyu Wang, Michimasa Morita, Zhiting Tian, Ming Hu, Xiulin Ruan, Ryo Yoshida, Toyotaro Suzumura, Lucas Lindsay, Alan J. H. McGaughey, Tengfei Luo, Kedar Hippalgaonkar, and Junichiro Shiomi, "Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations", npj Computational Materials (2026). arXiv:2504.21245
License
This database is licensed under Creative Commons Attribution 4.0 International (CC BY 4.0). See: https://creativecommons.org/licenses/by/4.0/
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