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{
"id": "mp-1246234",
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{
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"structure_string": "Y8 Ga4 N12\n1.0\n5.936571 0.073250 -0.004696\n-9.300472 4.818826 0.000000\n-0.349701 -0.674932 11.402702\nY Ga N\n8 4 12\ndirect\n0.476189 0.028313 0.851612 Y\n0.523811 0.552123 0.648388 Y\n0.523811 0.971687 0.148388 Y\n0.476189 0.447877 0.351612 Y\n0.558550 0.887306 0.572695 Y\n0.441450 0.328756 0.927305 Y\n0.441450 0.112694 0.427305 Y\n0.558550 0.671244 0.072695 Y\n0.551703 0.272948 0.661925 Ga\n0.448297 0.721245 0.838075 Ga\n0.448297 0.727052 0.338075 Ga\n0.551703 0.278755 0.161925 Ga\n0.000000 0.611864 0.750000 N\n0.000000 0.388136 0.250000 N\n0.686585 0.161045 0.624902 N\n0.313415 0.474460 0.875098 N\n0.313415 0.838955 0.375098 N\n0.686585 0.525540 0.124902 N\n0.401284 0.098041 0.023963 N\n0.598716 0.696757 0.476037 N\n0.598716 0.901959 0.976037 N\n0.401284 0.303243 0.523963 N\n0.000000 0.973740 0.750000 N\n0.000000 0.026260 0.250000 N\n",
"nsites": 24,
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"elements": [
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"formula_full": "Y8 Ga4 N12",
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"energy": -194.75848077,
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{
"id": "mp-1226740",
"created_at": "2022-09-04T14:40:19.605495Z",
"structure_string": "Cd1 Sn1 Te2\n1.0\n7.224523 -2.241987 0.000000\n7.224523 2.241987 0.000000\n6.528767 0.000000 3.820398\nCd Sn Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Sn\n0.254402 0.254402 0.254402 Te\n0.745598 0.745598 0.745598 Te\n",
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"density": 6.525161244707156,
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"formula_full": "Cd1 Sn1 Te2",
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"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:34:52.653000Z",
"spacegroup": 166
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{
"id": "mp-1028939",
"created_at": "2022-09-04T14:40:19.607968Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n1.670453 -2.893309 0.000000\n1.670453 2.893309 0.000000\n0.000000 0.000000 38.071927\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333333 0.666667 0.419891 Te\n0.333333 0.666667 0.519486 Te\n0.000000 0.000000 0.093926 Mo\n0.000000 0.000000 0.469663 Mo\n0.333333 0.666667 0.281782 W\n0.333333 0.666667 0.657542 W\n0.000000 0.000000 0.325760 Se\n0.333333 0.666667 0.050125 Se\n0.333333 0.666667 0.137700 Se\n0.000000 0.000000 0.237787 Se\n0.000000 0.000000 0.697559 S\n0.000000 0.000000 0.617528 S\n",
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"density_atomic": 0.032607485704548314,
"volume": 368.0136551689466,
"volume_molar": 18.468583608579152,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
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{
"id": "mp-1239206",
"created_at": "2022-09-04T14:40:19.612367Z",
"structure_string": "B8 C24\n1.0\n-3.667550 3.667550 3.667550\n3.667550 -3.667550 3.667550\n3.667550 3.667550 -3.667550\nB C\n8 24\ndirect\n0.205632 0.000000 0.000000 B\n0.000000 0.000000 0.515794 B\n0.000000 0.515794 0.000000 B\n0.000000 0.205632 0.000000 B\n0.515794 0.000000 0.000000 B\n0.000000 0.000000 0.205632 B\n0.484206 0.484206 0.484206 B\n0.794368 0.794368 0.794368 B\n0.732737 0.732737 0.000000 C\n0.506362 0.506362 0.248411 C\n0.000000 0.267263 0.267263 C\n0.000000 0.732737 0.732737 C\n0.506362 0.248411 0.506362 C\n0.493638 0.000000 0.742048 C\n0.257951 0.751589 0.257951 C\n0.267263 0.267263 0.000000 C\n0.500000 0.250000 0.750000 C\n0.248411 0.506362 0.506362 C\n0.751589 0.257951 0.257951 C\n0.742048 0.493638 0.000000 C\n0.500000 0.750000 0.250000 C\n0.000000 0.742048 0.493638 C\n0.000000 0.493638 0.742048 C\n0.257951 0.257951 0.751589 C\n0.742048 0.000000 0.493638 C\n0.493638 0.742048 0.000000 C\n0.267263 0.000000 0.267263 C\n0.750000 0.500000 0.250000 C\n0.250000 0.750000 0.500000 C\n0.250000 0.500000 0.750000 C\n0.732737 0.000000 0.732737 C\n0.750000 0.250000 0.500000 C\n",
"nsites": 32,
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"elements": [
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"formula_full": "B8 C24",
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"updated_at": "2021-11-28T01:35:02.663000Z",
"spacegroup": 217
},
{
"id": "mp-1220052",
"created_at": "2022-09-04T14:40:19.625290Z",
"structure_string": "Ni1 Pt1\n1.0\n4.287101 -1.358796 0.000000\n4.287101 1.358796 0.000000\n3.856431 0.000000 2.313763\nNi Pt\n1 1\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Pt\n",
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"updated_at": "2021-11-28T01:34:49.841000Z",
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{
"id": "mp-674336",
"created_at": "2022-09-04T14:40:19.628972Z",
"structure_string": "Al12 Co6 O24\n1.0\n2.891824 -5.008786 0.000000\n2.891824 5.008786 0.000000\n0.000000 0.000000 14.196635\nAl Co O\n12 6 24\ndirect\n0.666667 0.333333 0.914128 Al\n0.163822 0.327643 0.791006 Al\n0.163822 0.836178 0.791006 Al\n0.672357 0.836178 0.791006 Al\n0.832530 0.665060 0.457669 Al\n0.000000 0.000000 0.623714 Al\n0.832530 0.167470 0.457669 Al\n0.334940 0.167470 0.457669 Al\n0.497765 0.995530 0.126234 Al\n0.666667 0.333333 0.291351 Al\n0.497765 0.502235 0.126234 Al\n0.004470 0.502235 0.126234 Al\n0.000000 0.000000 0.002888 Co\n0.666667 0.333333 0.666205 Co\n0.333333 0.666667 0.960521 Co\n0.333333 0.666667 0.584657 Co\n0.333333 0.666667 0.334418 Co\n0.000000 0.000000 0.246928 Co\n0.005738 0.502869 0.865865 O\n0.333333 0.666667 0.727509 O\n0.497131 0.502869 0.865865 O\n0.497131 0.994262 0.865865 O\n0.852621 0.705243 0.711709 O\n0.705643 0.852821 0.536660 O\n0.852621 0.147379 0.711709 O\n0.000000 0.000000 0.388462 O\n0.147179 0.852821 0.536660 O\n0.000000 0.000000 0.861218 O\n0.147179 0.294357 0.536660 O\n0.294757 0.147379 0.711709 O\n0.377498 0.188749 0.202758 O\n0.518930 0.037860 0.379918 O\n0.518930 0.481070 0.379918 O\n0.666667 0.333333 0.043430 O\n0.666667 0.333333 0.527244 O\n0.811251 0.188749 0.202758 O\n0.811251 0.622502 0.202758 O\n0.962140 0.481070 0.379918 O\n0.179419 0.358839 0.055330 O\n0.179419 0.820581 0.055330 O\n0.333333 0.666667 0.196740 O\n0.641161 0.820581 0.055330 O\n",
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{
"id": "mp-1246960",
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"structure_string": "Hf1 Mn1 N2\n1.0\n3.153301 -0.000153 -0.004175\n1.575782 4.668683 0.018149\n-0.006123 13.465007 2.733224\nHf Mn N\n1 1 2\ndirect\n0.000000 0.999976 0.499999 Hf\n0.000000 0.999974 0.999996 Mn\n0.000000 0.000130 0.256665 N\n0.000000 0.999819 0.743339 N\n",
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{
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{
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{
"id": "mp-757383",
"created_at": "2022-09-04T14:40:19.604167Z",
"structure_string": "Li8 Si8 Bi8 O32\n1.0\n5.355390 0.000000 0.000000\n0.000000 10.575098 0.000000\n0.000000 0.000000 14.877356\nLi Si Bi O\n8 8 8 32\ndirect\n0.051958 0.028412 0.248019 Li\n0.548724 0.212332 0.996963 Li\n0.548724 0.287668 0.496963 Li\n0.051958 0.471588 0.748019 Li\n0.948042 0.528412 0.248019 Li\n0.451276 0.712332 0.996963 Li\n0.451276 0.787668 0.496963 Li\n0.948042 0.971588 0.748019 Li\n0.443769 0.034207 0.625178 Si\n0.068958 0.215569 0.871675 Si\n0.068958 0.284431 0.371675 Si\n0.443769 0.465793 0.125178 Si\n0.556231 0.534207 0.625178 Si\n0.931042 0.715569 0.871675 Si\n0.931042 0.784431 0.371675 Si\n0.556231 0.965793 0.125178 Si\n0.940772 0.032108 0.498612 Bi\n0.556480 0.212228 0.248444 Bi\n0.556480 0.287772 0.748444 Bi\n0.940772 0.467892 0.998612 Bi\n0.059228 0.532108 0.498612 Bi\n0.443520 0.712228 0.248444 Bi\n0.443520 0.787772 0.748444 Bi\n0.059228 0.967892 0.998612 Bi\n0.847442 0.009557 0.136153 O\n0.559429 0.966294 0.532617 O\n0.408909 0.016504 0.216655 O\n0.032983 0.061240 0.862681 O\n0.491943 0.186868 0.612814 O\n0.904226 0.238874 0.460682 O\n0.971921 0.288876 0.779792 O\n0.365933 0.252193 0.884115 O\n0.365933 0.247807 0.384115 O\n0.971921 0.211124 0.279792 O\n0.904226 0.261126 0.960682 O\n0.491943 0.313132 0.112814 O\n0.032983 0.438760 0.362681 O\n0.408909 0.483496 0.716655 O\n0.559429 0.533706 0.032617 O\n0.847442 0.490443 0.636153 O\n0.152558 0.509557 0.136153 O\n0.440571 0.466294 0.532617 O\n0.591091 0.516504 0.216655 O\n0.967017 0.561240 0.862681 O\n0.508057 0.686868 0.612814 O\n0.095774 0.738874 0.460682 O\n0.028079 0.788876 0.779792 O\n0.634067 0.752193 0.884115 O\n0.634067 0.747807 0.384115 O\n0.028079 0.711124 0.279792 O\n0.095774 0.761126 0.960682 O\n0.508057 0.813132 0.112814 O\n0.967017 0.938760 0.362681 O\n0.591091 0.983496 0.716655 O\n0.440571 0.033706 0.032617 O\n0.152558 0.990443 0.636153 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 4.8561812384998815,
"density_atomic": 0.06646404480810057,
"volume": 842.5608185852508,
"volume_molar": 9.06074972925215,
"formula_full": "Li8 Si8 Bi8 O32",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -386.25863632,
"energy_per_atom": -6.897475648571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.27463632,
"band_gap": 3.0935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.830000Z",
"spacegroup": 29
},
{
"id": "mp-1188081",
"created_at": "2022-09-04T14:40:16.368819Z",
"structure_string": "Pu1 Ni1 O3\n1.0\n3.777442 0.000000 0.000000\n0.000000 3.777442 0.000000\n0.000000 0.000000 3.777442\nPu Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Pu",
"Ni",
"O"
],
"chemical_system": "Ni-O-Pu",
"density": 10.803912212138673,
"density_atomic": 0.09276338543989411,
"volume": 53.90057700340984,
"volume_molar": 6.491937235195061,
"formula_full": "Pu1 Ni1 O3",
"formula_reduced": "PuNiO3",
"formula_anonymous": "ABC3",
"energy": -45.69816226,
"energy_per_atom": -9.139632451999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.09616226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0061753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.386000Z",
"spacegroup": 221
}
]
}