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], [0.6727585... | 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, 0.87058736... | 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]], "symbol... | 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]... | 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.... | 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], [0.9445366600000... | 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.... | 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], [... | 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... | 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], [0.66666666666... | 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... | 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], [... | 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, ... | 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", "T... | 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], [0.21... | 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,... | 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], [0.9645223699999... | 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, 0.953928650... | 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, 0.98834450... | 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, 0.60553... | 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, 0.6... | 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, 0.66666666666... | 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], [0.1180576600000... | 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, 0.80447801... | 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], [0.15029765500000... | 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], [0.2119... | 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.... | 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, 0.1... | 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, 0.188790640... | 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":... | 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, 0.37500000... | 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.... | 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, 0.33333... | 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], [0.666666666... | 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], [0.4999999... | 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, 0.43894781... | 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], [0.018... | 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,... | 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"... | 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], [0.333333333... | 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], [... | 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, tr... | 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], [0.243202... | 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, ... | 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", "C... | 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... | 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], [0.666666666666... | 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], [0.15814... | 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], [0.8509... | 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], [0.7488730... | 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],... | 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], [0.04256417999999... | 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... | 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, 0.27121437... | 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, 0.3558403400... | 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, 0.3558... | 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, 0.5000686... | 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,... | 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], [0.855... | 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... | 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, 0.17315... | 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.... | 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", "G... | 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]],... | 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], [0.3164901... | 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]... | 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]... | 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.... | 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, ... | 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], [0.4... | 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, 0.587931040... | 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], [0.7420... | 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, 0.134947549... | 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, 0.86505245... | 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, ... | 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... | 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], [0.641... | 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], [0.8582622700000... | 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.... | 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... | 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], [0.63009082333... | 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, 0.333333333... | 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, 0.12801550... | 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, 0.128015499999999... | 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
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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