HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10174",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=10172",
"results": [
{
"id": "mp-1047458",
"created_at": "2022-09-04T14:48:21.908871Z",
"structure_string": "Ca4 W8 O16\n1.0\n3.284208 0.000000 0.000000\n0.000000 9.602822 0.000000\n0.000000 0.000000 11.472422\nCa W O\n4 8 16\ndirect\n0.750000 0.238617 0.345031 Ca\n0.250000 0.761383 0.654969 Ca\n0.750000 0.738617 0.154969 Ca\n0.250000 0.261383 0.845031 Ca\n0.250000 0.411053 0.101571 W\n0.750000 0.088947 0.601571 W\n0.250000 0.911053 0.398429 W\n0.750000 0.588947 0.898429 W\n0.750000 0.558656 0.382729 W\n0.250000 0.441344 0.617271 W\n0.750000 0.058656 0.117271 W\n0.250000 0.941344 0.882729 W\n0.250000 0.914992 0.074367 O\n0.750000 0.085008 0.925633 O\n0.250000 0.414992 0.425633 O\n0.750000 0.585008 0.574367 O\n0.250000 0.033891 0.712311 O\n0.750000 0.966109 0.287689 O\n0.250000 0.533891 0.787689 O\n0.750000 0.466109 0.212311 O\n0.250000 0.622023 0.027658 O\n0.750000 0.377977 0.972342 O\n0.250000 0.122023 0.472342 O\n0.750000 0.877977 0.527658 O\n0.750000 0.802223 0.823242 O\n0.250000 0.197777 0.176758 O\n0.250000 0.697777 0.323242 O\n0.750000 0.302223 0.676758 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"W",
"O"
],
"chemical_system": "Ca-O-W",
"density": 8.660470882992117,
"density_atomic": 0.07738795746420067,
"volume": 361.813399881405,
"volume_molar": 7.781754367642816,
"formula_full": "Ca4 W8 O16",
"formula_reduced": "Ca(WO2)2",
"formula_anonymous": "AB2C4",
"energy": -248.34663733,
"energy_per_atom": -8.869522761785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.85063733,
"band_gap": 1.7355999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9990255,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:33.613000Z",
"spacegroup": 62
},
{
"id": "mp-1274757",
"created_at": "2022-09-04T14:48:21.911783Z",
"structure_string": "Mn2 Fe4 O8\n1.0\n5.270211 -0.038973 3.085868\n1.740622 4.933494 3.050368\n0.032836 -0.021649 6.113021\nMn Fe O\n2 4 8\ndirect\n0.123198 0.129057 0.121516 Mn\n0.876795 0.871108 0.878213 Mn\n0.499845 0.499886 0.500032 Fe\n0.499933 0.500042 0.000083 Fe\n0.000110 0.499971 0.499864 Fe\n0.500088 0.999897 0.500067 Fe\n0.733685 0.739635 0.736908 O\n0.266762 0.269117 0.706647 O\n0.261399 0.713619 0.247966 O\n0.707250 0.272779 0.254901 O\n0.738544 0.286532 0.751956 O\n0.292796 0.727187 0.745057 O\n0.266382 0.260337 0.263146 O\n0.733208 0.730838 0.293640 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O",
"density": 4.814582498419594,
"density_atomic": 0.08800350655407167,
"volume": 159.0845700153781,
"volume_molar": 6.8430690955477305,
"formula_full": "Mn2 Fe4 O8",
"formula_reduced": "Mn(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -115.30686481,
"energy_per_atom": -8.236204629285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.45086481,
"band_gap": 1.3155,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0024913,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:53.202000Z",
"spacegroup": 2
},
{
"id": "mp-1204665",
"created_at": "2022-09-04T14:48:21.915600Z",
"structure_string": "Re8 C12 Cl12 O24\n1.0\n7.516585 0.000000 0.000000\n0.000000 11.232003 0.000000\n0.000000 0.000000 13.284037\nRe C Cl O\n8 12 12 24\ndirect\n0.001416 0.289591 0.313172 Re\n0.501416 0.710409 0.686828 Re\n0.501416 0.789591 0.186828 Re\n0.001416 0.210409 0.813172 Re\n0.170798 0.142867 0.246030 Re\n0.670798 0.857133 0.753970 Re\n0.670798 0.642867 0.253970 Re\n0.170798 0.357133 0.746030 Re\n0.363604 0.290500 0.382699 C\n0.863604 0.709500 0.617301 C\n0.863604 0.790500 0.117301 C\n0.363604 0.209500 0.882699 C\n0.812814 0.147353 0.170159 C\n0.312814 0.852647 0.829841 C\n0.312814 0.647353 0.329841 C\n0.812814 0.352647 0.670159 C\n0.186715 0.362586 0.132121 C\n0.686715 0.637414 0.867879 C\n0.686715 0.862586 0.367879 C\n0.186715 0.137414 0.632121 C\n0.353232 0.996038 0.127041 Cl\n0.853232 0.003962 0.872959 Cl\n0.853232 0.496038 0.372959 Cl\n0.353232 0.503962 0.627041 Cl\n0.878441 0.200256 0.449436 Cl\n0.378441 0.799744 0.550564 Cl\n0.378441 0.700256 0.050564 Cl\n0.878441 0.299744 0.949436 Cl\n0.127935 0.993188 0.357120 Cl\n0.627935 0.006812 0.642880 Cl\n0.627935 0.493188 0.142880 Cl\n0.127935 0.506812 0.857120 Cl\n0.392299 0.204607 0.324479 O\n0.892299 0.795393 0.675521 O\n0.892299 0.704607 0.175521 O\n0.392299 0.295393 0.824479 O\n0.081503 0.406027 0.195811 O\n0.581503 0.593973 0.804189 O\n0.581503 0.906027 0.304189 O\n0.081503 0.093973 0.695811 O\n0.953208 0.090430 0.156532 O\n0.453208 0.909570 0.843468 O\n0.453208 0.590430 0.343468 O\n0.953208 0.409570 0.656532 O\n0.786514 0.237573 0.223279 O\n0.286514 0.762427 0.776721 O\n0.286514 0.737573 0.276721 O\n0.786514 0.262427 0.723279 O\n0.251736 0.259795 0.128346 O\n0.751736 0.740205 0.871654 O\n0.751736 0.759795 0.371654 O\n0.251736 0.240205 0.628346 O\n0.224485 0.349745 0.393461 O\n0.724485 0.650255 0.606539 O\n0.724485 0.849745 0.106539 O\n0.224485 0.150255 0.893461 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Re",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-Re",
"density": 3.617439890785049,
"density_atomic": 0.049932138524455,
"volume": 1121.5221629767204,
"volume_molar": 12.060650590902627,
"formula_full": "Re8 C12 Cl12 O24",
"formula_reduced": "Re2C3(ClO2)3",
"formula_anonymous": "A2B3C3D6",
"energy": -404.53168577,
"energy_per_atom": -7.223780103035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.67568577,
"band_gap": 0.8496999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9704155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.385000Z",
"spacegroup": 33
},
{
"id": "mp-15071",
"created_at": "2022-09-04T14:48:21.916792Z",
"structure_string": "Na12 Fe2 Se8\n1.0\n4.678955 -8.104188 0.000000\n4.678955 8.104188 0.000000\n0.000000 0.000000 7.238782\nNa Fe Se\n12 2 8\ndirect\n0.148234 0.851766 0.541557 Na\n0.296468 0.148234 0.041557 Na\n0.851766 0.703532 0.041557 Na\n0.148234 0.296468 0.541557 Na\n0.703532 0.851766 0.541557 Na\n0.851766 0.148234 0.041557 Na\n0.530022 0.469978 0.369938 Na\n0.060043 0.530022 0.869938 Na\n0.469978 0.939957 0.869938 Na\n0.530022 0.060043 0.369938 Na\n0.939957 0.469978 0.369938 Na\n0.469978 0.530022 0.869938 Na\n0.333333 0.666667 0.252791 Fe\n0.666667 0.333333 0.752791 Fe\n0.333333 0.666667 0.595858 Se\n0.666667 0.333333 0.095858 Se\n0.187979 0.812021 0.145022 Se\n0.375957 0.187979 0.645022 Se\n0.812021 0.624043 0.645022 Se\n0.187979 0.375957 0.145022 Se\n0.624043 0.812021 0.145022 Se\n0.812021 0.187979 0.645022 Se\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Na",
"Fe",
"Se"
],
"chemical_system": "Fe-Na-Se",
"density": 3.083008832044393,
"density_atomic": 0.04007456453090585,
"volume": 548.9766453490321,
"volume_molar": 15.027339237474866,
"formula_full": "Na12 Fe2 Se8",
"formula_reduced": "Na6FeSe4",
"formula_anonymous": "AB4C6",
"energy": -81.42245324999999,
"energy_per_atom": -3.701020602272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.64645325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002776,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:01.240000Z",
"spacegroup": 186
},
{
"id": "mp-1189927",
"created_at": "2022-09-04T14:48:21.924436Z",
"structure_string": "Eu4 Zr4 S12\n1.0\n6.738335 0.000000 0.000000\n0.000000 7.126562 0.000000\n0.000000 0.000000 9.790363\nEu Zr S\n4 4 12\ndirect\n0.473381 0.586369 0.250000 Eu\n0.026619 0.086369 0.250000 Eu\n0.526619 0.413631 0.750000 Eu\n0.973381 0.913631 0.750000 Eu\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.000000 Zr\n0.894427 0.474492 0.250000 S\n0.605573 0.974492 0.250000 S\n0.105573 0.525508 0.750000 S\n0.394427 0.025508 0.750000 S\n0.686564 0.691615 0.944499 S\n0.813436 0.191615 0.555501 S\n0.313436 0.308385 0.444499 S\n0.186564 0.808385 0.055501 S\n0.313436 0.308385 0.055501 S\n0.186564 0.808385 0.444499 S\n0.686564 0.691615 0.555501 S\n0.813436 0.191615 0.944499 S\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Eu",
"Zr",
"S"
],
"chemical_system": "Eu-S-Zr",
"density": 4.79476926073641,
"density_atomic": 0.04254010278925919,
"volume": 470.1446091721653,
"volume_molar": 14.156385069949835,
"formula_full": "Eu4 Zr4 S12",
"formula_reduced": "EuZrS3",
"formula_anonymous": "ABC3",
"energy": -166.63122780000003,
"energy_per_atom": -8.331561390000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.59522780000003,
"band_gap": 0.1452999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9999772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:36.964000Z",
"spacegroup": 62
},
{
"id": "mp-1179727",
"created_at": "2022-09-04T14:48:21.931133Z",
"structure_string": "Rh12 S12 Cl60\n1.0\n3.488587 13.462046 0.000000\n-3.488587 13.462046 0.000000\n0.000000 13.366346 24.031988\nRh S Cl\n12 12 60\ndirect\n0.936895 0.845439 0.937776 Rh\n0.312892 0.066083 0.416167 Rh\n0.066083 0.312892 0.916167 Rh\n0.017780 0.643743 0.852181 Rh\n0.680585 0.941909 0.584875 Rh\n0.153138 0.068218 0.562465 Rh\n0.068218 0.153138 0.062465 Rh\n0.941909 0.680585 0.084875 Rh\n0.355512 0.987295 0.648125 Rh\n0.643743 0.017780 0.352181 Rh\n0.845439 0.936895 0.437776 Rh\n0.987295 0.355512 0.148125 Rh\n0.919600 0.298840 0.913256 S\n0.298840 0.919600 0.413256 S\n0.751424 0.546454 0.218354 S\n0.701929 0.082806 0.587023 S\n0.082806 0.701929 0.087023 S\n0.725527 0.139285 0.881610 S\n0.250605 0.454378 0.782452 S\n0.275815 0.863995 0.119045 S\n0.546454 0.751424 0.718354 S\n0.454378 0.250605 0.282452 S\n0.139285 0.725527 0.381610 S\n0.863995 0.275815 0.619045 S\n0.171513 0.220321 0.567747 Cl\n0.382402 0.444130 0.068473 Cl\n0.932634 0.321390 0.832492 Cl\n0.558229 0.618076 0.433649 Cl\n0.530633 0.152627 0.501628 Cl\n0.444130 0.382402 0.568473 Cl\n0.691158 0.862678 0.159994 Cl\n0.686446 0.062959 0.668022 Cl\n0.152627 0.530633 0.001628 Cl\n0.579512 0.350154 0.917578 Cl\n0.649494 0.425356 0.582505 Cl\n0.371027 0.148588 0.642061 Cl\n0.148588 0.371027 0.142061 Cl\n0.338050 0.839996 0.639207 Cl\n0.220321 0.171513 0.067747 Cl\n0.329344 0.550071 0.734796 Cl\n0.123261 0.885660 0.313334 Cl\n0.906243 0.151659 0.056979 Cl\n0.276890 0.011661 0.978715 Cl\n0.133895 0.313049 0.340274 Cl\n0.825188 0.785628 0.433000 Cl\n0.550071 0.329344 0.234796 Cl\n0.618076 0.558229 0.933649 Cl\n0.321390 0.932634 0.332492 Cl\n0.447597 0.891430 0.774096 Cl\n0.660890 0.163314 0.361490 Cl\n0.839996 0.338050 0.139207 Cl\n0.350154 0.579512 0.417578 Cl\n0.313049 0.133895 0.840274 Cl\n0.622958 0.859809 0.357654 Cl\n0.450105 0.672065 0.765643 Cl\n0.774478 0.670825 0.084091 Cl\n0.850661 0.096111 0.442217 Cl\n0.048430 0.204384 0.705509 Cl\n0.011661 0.276890 0.478715 Cl\n0.096111 0.850661 0.942217 Cl\n0.163314 0.660890 0.861490 Cl\n0.118663 0.876002 0.186912 Cl\n0.116457 0.543948 0.727534 Cl\n0.670825 0.774478 0.584091 Cl\n0.062959 0.686446 0.168022 Cl\n0.850808 0.471931 0.997856 Cl\n0.891430 0.447597 0.274096 Cl\n0.862678 0.691158 0.659994 Cl\n0.785628 0.825188 0.933000 Cl\n0.224787 0.333001 0.915979 Cl\n0.802379 0.948306 0.793812 Cl\n0.989294 0.725533 0.522383 Cl\n0.471931 0.850808 0.497856 Cl\n0.151659 0.906243 0.556979 Cl\n0.885660 0.123261 0.813334 Cl\n0.425356 0.649494 0.082505 Cl\n0.333001 0.224787 0.415979 Cl\n0.672065 0.450105 0.265643 Cl\n0.876002 0.118663 0.686912 Cl\n0.948306 0.802379 0.293812 Cl\n0.543948 0.116457 0.227534 Cl\n0.859809 0.622958 0.857654 Cl\n0.204384 0.048430 0.205509 Cl\n0.725533 0.989294 0.022383 Cl\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Rh",
"S",
"Cl"
],
"chemical_system": "Cl-Rh-S",
"density": 2.756336906850699,
"density_atomic": 0.03721336679699117,
"volume": 2257.253434182464,
"volume_molar": 16.18273560909547,
"formula_full": "Rh12 S12 Cl60",
"formula_reduced": "RhSCl5",
"formula_anonymous": "ABC5",
"energy": -322.15978668,
"energy_per_atom": -3.835235555714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.31978668,
"band_gap": 1.5419,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1038104,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:06.704000Z",
"spacegroup": 15
},
{
"id": "mp-9640",
"created_at": "2022-09-04T14:48:21.932969Z",
"structure_string": "Sr2 Cu2 Se4 O12\n1.0\n2.613820 4.081563 0.000000\n-2.613820 4.081563 0.000000\n0.000000 0.264340 15.095487\nSr Cu Se O\n2 2 4 12\ndirect\n0.059668 0.940332 0.750000 Sr\n0.940332 0.059668 0.250000 Sr\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.642737 0.643180 0.906372 Se\n0.643180 0.642737 0.406372 Se\n0.356820 0.357263 0.593628 Se\n0.357263 0.356820 0.093628 Se\n0.839552 0.249050 0.894253 O\n0.750950 0.160448 0.605747 O\n0.160448 0.750950 0.105747 O\n0.249050 0.839552 0.394253 O\n0.265370 0.681644 0.918214 O\n0.318356 0.734630 0.581786 O\n0.734630 0.318356 0.081786 O\n0.681644 0.265370 0.418214 O\n0.758188 0.635805 0.299487 O\n0.364195 0.241812 0.200513 O\n0.241812 0.364195 0.700513 O\n0.635805 0.758188 0.799487 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se-Sr",
"density": 4.176795019338938,
"density_atomic": 0.06209415057484213,
"volume": 322.0915306006801,
"volume_molar": 9.698402674405711,
"formula_full": "Sr2 Cu2 Se4 O12",
"formula_reduced": "SrCu(SeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -119.57935479,
"energy_per_atom": -5.9789677395,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.33535479,
"band_gap": 0.3056000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0018159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:05.159000Z",
"spacegroup": 15
},
{
"id": "mp-755302",
"created_at": "2022-09-04T14:48:22.002155Z",
"structure_string": "Ti1 Nb1 O4\n1.0\n-1.973842 1.973842 4.940047\n1.973842 -1.973842 4.940047\n1.973842 1.973842 -4.940047\nTi Nb O\n1 1 4\ndirect\n0.750000 0.250000 0.500000 Ti\n0.000000 0.000000 0.000000 Nb\n0.543347 0.043347 0.500000 O\n0.207716 0.207716 0.000000 O\n0.956653 0.456653 0.500000 O\n0.792284 0.792284 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ti",
"Nb",
"O"
],
"chemical_system": "Nb-O-Ti",
"density": 4.41673825127051,
"density_atomic": 0.07793551447110045,
"volume": 76.98672473926995,
"volume_molar": 7.727081550520966,
"formula_full": "Ti1 Nb1 O4",
"formula_reduced": "TiNbO4",
"formula_anonymous": "ABC4",
"energy": -56.73292155,
"energy_per_atom": -9.455486925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.98492155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6698014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.102000Z",
"spacegroup": 119
},
{
"id": "mp-759395",
"created_at": "2022-09-04T14:48:22.072159Z",
"structure_string": "Fe12 O12 F12\n1.0\n3.097075 0.000000 0.000000\n0.000000 9.524449 0.000000\n0.000000 0.151773 14.227965\nFe O F\n12 12 12\ndirect\n0.000000 0.990579 0.991669 Fe\n0.000000 0.503445 0.995673 Fe\n0.500000 0.245952 0.808367 Fe\n0.500000 0.745227 0.844037 Fe\n0.000000 0.005251 0.657981 Fe\n0.000000 0.484375 0.661906 Fe\n0.500000 0.779628 0.500121 Fe\n0.500000 0.248939 0.511875 Fe\n0.000000 0.991236 0.329088 Fe\n0.000000 0.496818 0.323881 Fe\n0.500000 0.246606 0.186799 Fe\n0.500000 0.750383 0.188003 Fe\n0.500000 0.903022 0.934444 O\n0.000000 0.644892 0.902160 O\n0.000000 0.356530 0.771948 O\n0.500000 0.088278 0.733187 O\n0.500000 0.408484 0.599487 O\n0.500000 0.898678 0.606313 O\n0.000000 0.155921 0.561020 O\n0.000000 0.850793 0.431962 O\n0.500000 0.405457 0.267693 O\n0.500000 0.908305 0.266198 O\n0.000000 0.151723 0.232065 O\n0.000000 0.649731 0.229959 O\n0.500000 0.398369 0.941208 F\n0.000000 0.159644 0.903645 F\n0.000000 0.836523 0.773295 F\n0.500000 0.605410 0.731949 F\n0.000000 0.652145 0.564562 F\n0.000000 0.350825 0.431995 F\n0.500000 0.106798 0.396605 F\n0.500000 0.593666 0.398801 F\n0.000000 0.350900 0.096309 F\n0.000000 0.844938 0.099287 F\n0.500000 0.096450 0.061841 F\n0.500000 0.594077 0.064666 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.313069925969611,
"density_atomic": 0.08577646207274174,
"volume": 419.69555668396083,
"volume_molar": 7.020738107492697,
"formula_full": "Fe12 O12 F12",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -256.93287687,
"energy_per_atom": -7.1370243575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.07287687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.00144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:39.834000Z",
"spacegroup": 6
},
{
"id": "mp-1104259",
"created_at": "2022-09-04T14:48:22.072613Z",
"structure_string": "V4 Cu2 S8\n1.0\n6.944026 0.000000 0.000000\n3.472013 3.511060 4.911346\n3.472013 -3.511060 4.911346\nV Cu S\n4 2 8\ndirect\n0.016248 0.252694 0.252694 V\n0.478365 0.252694 0.252694 V\n0.506269 0.230616 0.756846 V\n0.506269 0.756846 0.230616 V\n0.125729 0.874271 0.874271 Cu\n0.874128 0.625872 0.625872 Cu\n0.253908 0.005916 0.005916 S\n0.734260 0.005916 0.005916 S\n0.739970 0.493451 0.493451 S\n0.273128 0.493451 0.493451 S\n0.745489 0.022693 0.486328 S\n0.745489 0.486328 0.022693 S\n0.256374 0.000760 0.486492 S\n0.256374 0.486492 0.000760 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"V",
"Cu",
"S"
],
"chemical_system": "Cu-S-V",
"density": 4.072739734589639,
"density_atomic": 0.058458533953651,
"volume": 239.4859920897082,
"volume_molar": 10.30155967437478,
"formula_full": "V4 Cu2 S8",
"formula_reduced": "V2CuS4",
"formula_anonymous": "AB2C4",
"energy": -92.28838636,
"energy_per_atom": -6.592027597142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.26438636,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9989554,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:42.373000Z",
"spacegroup": 119
},
{
"id": "mp-642661",
"created_at": "2022-09-04T14:48:22.097557Z",
"structure_string": "Ba4 H8 Cl8 O4\n1.0\n4.651371 0.000000 0.000000\n0.000000 9.092942 0.000000\n0.000000 0.000000 11.136728\nBa H Cl O\n4 8 8 4\ndirect\n0.250000 0.393479 0.687113 Ba\n0.250000 0.106521 0.187113 Ba\n0.750000 0.606521 0.312887 Ba\n0.750000 0.893479 0.812887 Ba\n0.750000 0.335578 0.901801 H\n0.750000 0.164422 0.401801 H\n0.250000 0.664422 0.098199 H\n0.250000 0.835578 0.598199 H\n0.750000 0.499502 0.869293 H\n0.750000 0.000498 0.369293 H\n0.250000 0.500498 0.130707 H\n0.250000 0.999502 0.630707 H\n0.750000 0.622691 0.602066 Cl\n0.750000 0.877309 0.102066 Cl\n0.250000 0.377309 0.397934 Cl\n0.250000 0.122691 0.897934 Cl\n0.750000 0.162893 0.618369 Cl\n0.750000 0.337107 0.118369 Cl\n0.250000 0.837107 0.381631 Cl\n0.250000 0.662893 0.881631 Cl\n0.750000 0.401662 0.832360 O\n0.750000 0.098338 0.332360 O\n0.250000 0.598338 0.167640 O\n0.250000 0.901662 0.667640 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"H",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-H-O",
"density": 3.1904457225306064,
"density_atomic": 0.050952820242060416,
"volume": 471.0239764155103,
"volume_molar": 11.819052863788013,
"formula_full": "Ba4 H8 Cl8 O4",
"formula_reduced": "BaH2Cl2O",
"formula_anonymous": "ABC2D2",
"energy": -119.68813702,
"energy_per_atom": -4.987005709166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.02813702,
"band_gap": 5.05,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011885,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:05.700000Z",
"spacegroup": 62
},
{
"id": "mp-861804",
"created_at": "2022-09-04T14:48:22.118326Z",
"structure_string": "V4 O3 F9\n1.0\n5.207466 0.000000 0.000000\n-2.584616 -4.751026 0.000000\n0.053453 3.023480 -8.673818\nV O F\n4 3 9\ndirect\n0.749194 0.999897 0.250248 V\n0.521953 0.988883 0.499014 V\n0.217335 0.991122 0.744939 V\n0.978378 0.009756 0.002882 V\n0.841638 0.076358 0.080728 O\n0.855123 0.920793 0.668800 O\n0.655948 0.922961 0.418570 O\n0.326921 0.900468 0.169581 F\n0.347881 0.090596 0.582564 F\n0.777396 0.499646 0.119566 F\n0.720002 0.502050 0.377862 F\n0.169920 0.097782 0.331694 F\n0.169371 0.911488 0.921643 F\n0.286126 0.498924 0.630961 F\n0.222554 0.499960 0.874963 F\n0.660261 0.089314 0.825984 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.2712096780377737,
"density_atomic": 0.07455827083112204,
"volume": 214.5972515408887,
"volume_molar": 8.077092846802243,
"formula_full": "V4 O3 F9",
"formula_reduced": "V4(OF3)3",
"formula_anonymous": "A3B4C9",
"energy": -39.11711758,
"energy_per_atom": -2.44481984875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.09811758,
"band_gap": 0.0338999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0029208,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:15.326000Z",
"spacegroup": 1
}
]
}