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=-is_stable&page=12150",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=12148",
"results": [
{
"id": "mp-1233976",
"created_at": "2022-09-04T14:47:58.824980Z",
"structure_string": "Mg1 V8 Zn4 O16\n1.0\n3.025213 -0.261486 -0.011188\n0.907874 -10.762008 0.413080\n0.045451 0.382292 -9.931762\nMg V Zn O\n1 8 4 16\ndirect\n0.914565 0.837922 0.618257 Mg\n0.639948 0.577536 0.378411 V\n0.847751 0.082643 0.117267 V\n0.201370 0.090407 0.604937 V\n0.726255 0.424821 0.130411 V\n0.190181 0.395729 0.626400 V\n0.814356 0.948586 0.361529 V\n0.407210 0.941420 0.874032 V\n0.125707 0.549928 0.910085 V\n0.351061 0.777209 0.136398 Zn\n0.319129 0.283230 0.355253 Zn\n0.573639 0.626857 0.653129 Zn\n0.558520 0.236541 0.863102 Zn\n0.323620 0.912724 0.497170 O\n0.663428 0.125250 0.479016 O\n0.332501 0.011665 0.236949 O\n0.971226 0.899493 0.002973 O\n0.586593 0.605888 0.029359 O\n0.819932 0.252284 0.216086 O\n0.357002 0.112815 0.983880 O\n0.060072 0.245760 0.731740 O\n0.192502 0.482561 0.259094 O\n0.804410 0.009929 0.733667 O\n0.065571 0.651973 0.525043 O\n0.451112 0.791233 0.747235 O\n0.853327 0.777242 0.267139 O\n0.650408 0.493156 0.774924 O\n0.257988 0.386018 0.994954 O\n0.690618 0.400423 0.485308 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mg",
"V",
"Zn",
"O"
],
"chemical_system": "Mg-O-V-Zn",
"density": 4.919219914762244,
"density_atomic": 0.09048298314854444,
"volume": 320.5022534722487,
"volume_molar": 6.655550635541657,
"formula_full": "Mg1 V8 Zn4 O16",
"formula_reduced": "MgV8Zn4O16",
"formula_anonymous": "AB4C8D16",
"energy": -219.69742583,
"energy_per_atom": -7.575773304482758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.10542583,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.736000Z",
"spacegroup": 1
},
{
"id": "mp-6772",
"created_at": "2022-09-04T14:47:58.826539Z",
"structure_string": "Ca4 Be8 P8 O32\n1.0\n8.874175 0.000000 0.000000\n0.000000 7.871452 0.000000\n0.000000 0.066219 8.423631\nCa Be P O\n4 8 8 32\ndirect\n0.585104 0.244032 0.112772 Ca\n0.085104 0.755968 0.387228 Ca\n0.414896 0.755968 0.887228 Ca\n0.914896 0.244032 0.612772 Ca\n0.805311 0.570368 0.943260 Be\n0.920760 0.069452 0.230539 Be\n0.420760 0.930548 0.269461 Be\n0.079240 0.930548 0.769461 Be\n0.579240 0.069452 0.730539 Be\n0.305311 0.429632 0.556740 Be\n0.194689 0.429632 0.056740 Be\n0.694689 0.570368 0.443260 Be\n0.697877 0.938930 0.439787 P\n0.197877 0.061070 0.060213 P\n0.302123 0.061070 0.560213 P\n0.802123 0.938930 0.939787 P\n0.917081 0.439184 0.236151 P\n0.417081 0.560816 0.263849 P\n0.082919 0.560816 0.763849 P\n0.582919 0.439184 0.736151 P\n0.920185 0.258349 0.312762 O\n0.579815 0.258349 0.812762 O\n0.079815 0.741651 0.687238 O\n0.420185 0.741651 0.187238 O\n0.656251 0.760346 0.495708 O\n0.156251 0.239654 0.004292 O\n0.343749 0.239654 0.504292 O\n0.843749 0.760346 0.995708 O\n0.807470 0.066880 0.079230 O\n0.307470 0.933120 0.420770 O\n0.192530 0.933120 0.920770 O\n0.692530 0.066880 0.579230 O\n0.926271 0.494635 0.813120 O\n0.426271 0.505365 0.686880 O\n0.073729 0.505365 0.186880 O\n0.573729 0.494635 0.313120 O\n0.912739 0.004168 0.809144 O\n0.412739 0.995832 0.690856 O\n0.087261 0.995832 0.190856 O\n0.587261 0.004168 0.309144 O\n0.633332 0.562046 0.870078 O\n0.133332 0.437954 0.629922 O\n0.366668 0.437954 0.129922 O\n0.866668 0.562046 0.370078 O\n0.637192 0.944045 0.874984 O\n0.137192 0.055955 0.625016 O\n0.362808 0.055955 0.125016 O\n0.862808 0.944045 0.374984 O\n0.694028 0.436969 0.595239 O\n0.194028 0.563031 0.904761 O\n0.305972 0.563031 0.404761 O\n0.805972 0.436969 0.095239 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ca",
"Be",
"P",
"O"
],
"chemical_system": "Be-Ca-O-P",
"density": 2.7999968677679994,
"density_atomic": 0.08837331966199095,
"volume": 588.4128852337886,
"volume_molar": 6.814433115145387,
"formula_full": "Ca4 Be8 P8 O32",
"formula_reduced": "CaBe2(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -401.79195272,
"energy_per_atom": -7.7267683215384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.80795272,
"band_gap": 5.738300000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007026,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.639000Z",
"spacegroup": 14
},
{
"id": "mp-1098281",
"created_at": "2022-09-04T14:47:58.830379Z",
"structure_string": "Cs1 Mg6 B1 O7\n1.0\n3.045861 2.990581 0.000000\n-3.045861 2.990581 0.000000\n0.000000 0.388075 12.192924\nCs Mg B O\n1 6 1 7\ndirect\n0.995674 0.995674 0.033521 Cs\n0.999694 0.999694 0.544214 Mg\n0.496758 0.496758 0.534303 Mg\n0.507414 0.011349 0.359545 Mg\n0.495649 0.975716 0.724066 Mg\n0.011349 0.507414 0.359545 Mg\n0.975716 0.495649 0.724066 Mg\n0.386046 0.386046 0.846867 B\n0.993158 0.993158 0.704721 O\n0.509350 0.509350 0.359508 O\n0.488632 0.488632 0.725363 O\n0.531345 0.132311 0.882223 O\n0.498716 0.998770 0.534653 O\n0.132311 0.531345 0.882223 O\n0.998770 0.498716 0.534653 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"B",
"O"
],
"chemical_system": "B-Cs-Mg-O",
"density": 3.0017660079318444,
"density_atomic": 0.06752860010021235,
"volume": 222.12810539149368,
"volume_molar": 8.917911449464599,
"formula_full": "Cs1 Mg6 B1 O7",
"formula_reduced": "CsMg6BO7",
"formula_anonymous": "ABC6D7",
"energy": -89.54031137,
"energy_per_atom": -5.969354091333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.73131137,
"band_gap": 1.5829,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.029000Z",
"spacegroup": 8
},
{
"id": "mp-570035",
"created_at": "2022-09-04T14:47:58.847118Z",
"structure_string": "Er12 Ni36 Ge24\n1.0\n8.998423 -15.585727 0.000000\n8.998423 15.585727 0.000000\n0.000000 0.000000 3.795889\nEr Ni Ge\n12 36 24\ndirect\n0.500000 0.000000 0.000000 Er\n0.000000 0.500000 0.000000 Er\n0.234470 0.326881 0.000000 Er\n0.326881 0.092411 0.000000 Er\n0.500000 0.500000 0.000000 Er\n0.333333 0.666667 0.500000 Er\n0.673119 0.907589 0.000000 Er\n0.907589 0.234470 0.000000 Er\n0.092411 0.765530 0.000000 Er\n0.765530 0.673119 0.000000 Er\n0.000000 0.000000 0.000000 Er\n0.666667 0.333333 0.500000 Er\n0.839463 0.952411 0.500000 Ni\n0.611423 0.701216 0.000000 Ni\n0.487910 0.732060 0.000000 Ni\n0.723211 0.789989 0.500000 Ni\n0.513376 0.379226 0.500000 Ni\n0.160537 0.047589 0.500000 Ni\n0.066778 0.276789 0.500000 Ni\n0.518171 0.858367 0.500000 Ni\n0.701216 0.089793 0.000000 Ni\n0.388577 0.298784 0.000000 Ni\n0.789989 0.066778 0.500000 Ni\n0.244150 0.512090 0.000000 Ni\n0.755850 0.487910 0.000000 Ni\n0.340196 0.481829 0.500000 Ni\n0.210011 0.933222 0.500000 Ni\n0.481829 0.141633 0.500000 Ni\n0.620774 0.134150 0.500000 Ni\n0.267940 0.755850 0.000000 Ni\n0.732060 0.244150 0.000000 Ni\n0.298784 0.910207 0.000000 Ni\n0.276789 0.210011 0.500000 Ni\n0.952411 0.112948 0.500000 Ni\n0.933222 0.723211 0.500000 Ni\n0.659804 0.518171 0.500000 Ni\n0.865850 0.486624 0.500000 Ni\n0.112948 0.160537 0.500000 Ni\n0.910207 0.611423 0.000000 Ni\n0.512090 0.267940 0.000000 Ni\n0.858367 0.340196 0.500000 Ni\n0.379226 0.865850 0.500000 Ni\n0.134150 0.513376 0.500000 Ni\n0.141633 0.659804 0.500000 Ni\n0.887052 0.839463 0.500000 Ni\n0.486624 0.620774 0.500000 Ni\n0.047589 0.887052 0.500000 Ni\n0.089793 0.388577 0.000000 Ni\n0.811468 0.580603 0.500000 Ge\n0.631245 0.003692 0.500000 Ge\n0.856653 0.046805 0.000000 Ge\n0.419438 0.812169 0.000000 Ge\n0.143347 0.953195 0.000000 Ge\n0.580603 0.769135 0.500000 Ge\n0.769135 0.188532 0.500000 Ge\n0.953195 0.809849 0.000000 Ge\n0.392731 0.580562 0.000000 Ge\n0.812169 0.392731 0.000000 Ge\n0.190151 0.143347 0.000000 Ge\n0.996308 0.627553 0.500000 Ge\n0.368755 0.996308 0.500000 Ge\n0.046805 0.190151 0.000000 Ge\n0.230865 0.811468 0.500000 Ge\n0.187831 0.607269 0.000000 Ge\n0.372447 0.368755 0.500000 Ge\n0.419397 0.230865 0.500000 Ge\n0.627553 0.631245 0.500000 Ge\n0.809849 0.856653 0.000000 Ge\n0.188532 0.419397 0.500000 Ge\n0.003692 0.372447 0.500000 Ge\n0.607269 0.419438 0.000000 Ge\n0.580562 0.187831 0.000000 Ge\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Er",
"Ni",
"Ge"
],
"chemical_system": "Er-Ge-Ni",
"density": 9.144582920960449,
"density_atomic": 0.06762317022402738,
"volume": 1064.723818204215,
"volume_molar": 8.905439866320044,
"formula_full": "Er12 Ni36 Ge24",
"formula_reduced": "ErNi3Ge2",
"formula_anonymous": "AB2C3",
"energy": -418.22643993,
"energy_per_atom": -5.808700554583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -418.22643993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0759995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.790000Z",
"spacegroup": 175
},
{
"id": "mp-781609",
"created_at": "2022-09-04T14:47:58.789199Z",
"structure_string": "Ho12 Fe20 O48\n1.0\n-6.245117 6.245117 6.245117\n6.245117 -6.245117 6.245117\n6.245117 6.245117 -6.245117\nHo Fe O\n12 20 48\ndirect\n0.750000 0.125000 0.375000 Ho\n0.375000 0.125000 0.250000 Ho\n0.875000 0.625000 0.250000 Ho\n0.250000 0.375000 0.125000 Ho\n0.625000 0.250000 0.875000 Ho\n0.375000 0.750000 0.125000 Ho\n0.125000 0.250000 0.375000 Ho\n0.875000 0.750000 0.625000 Ho\n0.750000 0.625000 0.875000 Ho\n0.625000 0.875000 0.750000 Ho\n0.125000 0.375000 0.750000 Ho\n0.250000 0.875000 0.625000 Ho\n0.875000 0.250000 0.125000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.625000 0.375000 0.250000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.875000 0.125000 0.750000 Fe\n0.750000 0.875000 0.125000 Fe\n0.750000 0.375000 0.625000 Fe\n0.625000 0.750000 0.375000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.375000 0.250000 0.625000 Fe\n0.250000 0.625000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.375000 0.625000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.000000 0.500000 0.500000 Fe\n0.125000 0.750000 0.875000 Fe\n0.907035 0.032614 0.323033 O\n0.874421 0.407035 0.084003 O\n0.915997 0.290418 0.323033 O\n0.915997 0.125579 0.592965 O\n0.967386 0.676967 0.092965 O\n0.584003 0.176967 0.209582 O\n0.625579 0.415997 0.092965 O\n0.209582 0.125579 0.032614 O\n0.709582 0.676967 0.084003 O\n0.592965 0.176967 0.467386 O\n0.907035 0.374421 0.584003 O\n0.125579 0.032614 0.209582 O\n0.823032 0.532614 0.407035 O\n0.676967 0.084003 0.709582 O\n0.467386 0.374421 0.290418 O\n0.467386 0.592965 0.176968 O\n0.415997 0.092965 0.625579 O\n0.032614 0.209582 0.125579 O\n0.823032 0.790418 0.415997 O\n0.374421 0.290418 0.467386 O\n0.676967 0.092965 0.967386 O\n0.709582 0.532614 0.625579 O\n0.790418 0.415997 0.823033 O\n0.592965 0.915997 0.125579 O\n0.290418 0.467386 0.374421 O\n0.407035 0.084003 0.874421 O\n0.209582 0.584003 0.176967 O\n0.176967 0.209582 0.584003 O\n0.625579 0.709582 0.532614 O\n0.323032 0.907035 0.032614 O\n0.584003 0.907035 0.374421 O\n0.532614 0.407035 0.823033 O\n0.967386 0.790418 0.874421 O\n0.532614 0.625579 0.709582 O\n0.323032 0.915997 0.290418 O\n0.176967 0.467386 0.592965 O\n0.874421 0.967386 0.790418 O\n0.407035 0.823032 0.532614 O\n0.290418 0.323032 0.915997 O\n0.092965 0.625579 0.415997 O\n0.790418 0.874421 0.967386 O\n0.374421 0.584003 0.907035 O\n0.415997 0.823032 0.790418 O\n0.032614 0.323032 0.907035 O\n0.084003 0.874421 0.407035 O\n0.084003 0.709582 0.676967 O\n0.125579 0.592965 0.915997 O\n0.092965 0.967386 0.676967 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Ho",
"Fe",
"O"
],
"chemical_system": "Fe-Ho-O",
"density": 6.585798286672425,
"density_atomic": 0.08211230778696879,
"volume": 974.2753815609599,
"volume_molar": 7.3340293584535114,
"formula_full": "Ho12 Fe20 O48",
"formula_reduced": "Ho3Fe5O12",
"formula_anonymous": "A3B5C12",
"energy": -665.95284309,
"energy_per_atom": -8.324410538625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -587.85684309,
"band_gap": 1.6689999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 100.0040753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.616000Z",
"spacegroup": 230
},
{
"id": "mp-1215475",
"created_at": "2022-09-04T14:47:58.823810Z",
"structure_string": "Zn1 Cd1 S2\n1.0\n2.005401 -3.473456 0.000000\n2.005401 3.473456 0.000000\n0.000000 0.000000 6.630601\nZn Cd S\n1 1 2\ndirect\n0.000000 0.000000 0.999764 Zn\n0.333333 0.666667 0.505625 Cd\n0.333333 0.666667 0.892013 S\n0.000000 0.000000 0.354598 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Cd",
"S"
],
"chemical_system": "Cd-S-Zn",
"density": 4.349394535176201,
"density_atomic": 0.04330260982956393,
"volume": 92.37318525935787,
"volume_molar": 13.907108102035254,
"formula_full": "Zn1 Cd1 S2",
"formula_reduced": "ZnCdS2",
"formula_anonymous": "ABC2",
"energy": -14.21410149,
"energy_per_atom": -3.5535253725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.20810149,
"band_gap": 1.3281,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.779000Z",
"spacegroup": 156
},
{
"id": "mp-13530",
"created_at": "2022-09-04T14:47:58.963082Z",
"structure_string": "Sm2 As2 O8\n1.0\n-2.564452 2.564452 5.795271\n2.564452 -2.564452 5.795271\n2.564452 2.564452 -5.795271\nSm As O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.750000 0.250000 0.500000 Sm\n0.500000 0.500000 0.000000 As\n0.250000 0.750000 0.500000 As\n0.172263 0.564003 0.892647 O\n0.314003 0.921356 0.891740 O\n0.029617 0.422263 0.108260 O\n0.671356 0.279617 0.107353 O\n0.078644 0.970383 0.392647 O\n0.720383 0.827737 0.391740 O\n0.435997 0.328644 0.608260 O\n0.577737 0.685997 0.607353 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"As",
"O"
],
"chemical_system": "As-O-Sm",
"density": 6.301927622508611,
"density_atomic": 0.07871515521723113,
"volume": 152.4484067506881,
"volume_molar": 7.650548034086483,
"formula_full": "Sm2 As2 O8",
"formula_reduced": "SmAsO4",
"formula_anonymous": "ABC4",
"energy": -91.94342907,
"energy_per_atom": -7.6619524225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.44742907,
"band_gap": 3.7322,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007306,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.100000Z",
"spacegroup": 88
},
{
"id": "mp-1023192",
"created_at": "2022-09-04T14:47:59.028084Z",
"structure_string": "Ca2 Mg12 Ga2\n1.0\n5.152444 0.000000 0.000000\n0.000000 6.364403 0.000000\n0.000000 0.000000 11.607952\nCa Mg Ga\n2 12 2\ndirect\n0.500000 0.500000 0.671607 Ca\n0.500000 0.000000 0.171607 Ca\n0.500000 0.748214 0.920020 Mg\n0.500000 0.251786 0.920020 Mg\n0.000000 0.240237 0.581417 Mg\n0.000000 0.759763 0.581417 Mg\n0.000000 0.500000 0.839522 Mg\n0.000000 0.000000 0.827106 Mg\n0.500000 0.248214 0.420020 Mg\n0.500000 0.751786 0.420020 Mg\n0.000000 0.740237 0.081417 Mg\n0.000000 0.259763 0.081417 Mg\n0.000000 0.000000 0.339522 Mg\n0.000000 0.500000 0.327106 Mg\n0.500000 0.000000 0.658888 Ga\n0.500000 0.500000 0.158888 Ga\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Ga"
],
"chemical_system": "Ca-Ga-Mg",
"density": 2.2303142356705954,
"density_atomic": 0.042033294149400345,
"volume": 380.6506324041762,
"volume_molar": 14.32707305450604,
"formula_full": "Ca2 Mg12 Ga2",
"formula_reduced": "CaMg6Ga",
"formula_anonymous": "ABC6",
"energy": -29.88338984,
"energy_per_atom": -1.867711865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.88338984,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.500000Z",
"spacegroup": 38
},
{
"id": "mp-1030861",
"created_at": "2022-09-04T14:47:59.039692Z",
"structure_string": "Mg6 Si1 C1 O8\n1.0\n8.907876 -0.000000 0.000000\n-0.000000 4.152124 0.000000\n0.000000 0.000000 4.152124\nMg Si C O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.270258 0.000000 0.500000 Mg\n0.729742 -0.000000 0.500000 Mg\n0.270258 0.500000 -0.000000 Mg\n0.729742 0.500000 0.000000 Mg\n0.000000 0.000000 -0.000000 Si\n0.500000 -0.000000 -0.000000 C\n0.189241 -0.000000 0.000000 O\n0.810759 0.000000 -0.000000 O\n0.252365 0.500000 0.500000 O\n0.747635 0.500000 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Si",
"C",
"O"
],
"chemical_system": "C-Mg-O-Si",
"density": 3.394339103149269,
"density_atomic": 0.10418499852970124,
"volume": 153.57297332435718,
"volume_molar": 5.780237889318776,
"formula_full": "Mg6 Si1 C1 O8",
"formula_reduced": "Mg6SiCO8",
"formula_anonymous": "ABC6D8",
"energy": -100.03636514,
"energy_per_atom": -6.25227282125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.54036514,
"band_gap": 1.818,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.969000Z",
"spacegroup": 123
},
{
"id": "mp-865020",
"created_at": "2022-09-04T14:47:59.049767Z",
"structure_string": "Hf1 Mg1 Ir2\n1.0\n0.000000 3.195674 3.195674\n3.195674 0.000000 3.195674\n3.195674 3.195674 0.000000\nHf Mg Ir\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Ir\n0.750000 0.750000 0.750000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Ir"
],
"chemical_system": "Hf-Ir-Mg",
"density": 14.939607541964476,
"density_atomic": 0.061283362741253476,
"volume": 65.27056971218327,
"volume_molar": 9.826713957304008,
"formula_full": "Hf1 Mg1 Ir2",
"formula_reduced": "HfMgIr2",
"formula_anonymous": "ABC2",
"energy": -32.61804698,
"energy_per_atom": -8.154511745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.61804698,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016182,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.364000Z",
"spacegroup": 225
},
{
"id": "mp-1187712",
"created_at": "2022-09-04T14:47:59.050889Z",
"structure_string": "Tm2 Zr6\n1.0\n3.316723 -5.744733 0.000000\n3.316723 5.744733 0.000000\n0.000000 0.000000 5.207881\nTm Zr\n2 6\ndirect\n0.333333 0.666667 0.750000 Tm\n0.666667 0.333333 0.250000 Tm\n0.162428 0.324856 0.250000 Zr\n0.675144 0.837572 0.250000 Zr\n0.162428 0.837572 0.250000 Zr\n0.837572 0.675144 0.750000 Zr\n0.324856 0.162428 0.750000 Zr\n0.837572 0.162428 0.750000 Zr\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Tm",
"Zr"
],
"chemical_system": "Tm-Zr",
"density": 7.406729725665605,
"density_atomic": 0.04031065808556891,
"volume": 198.45868015893234,
"volume_molar": 14.939326337011371,
"formula_full": "Tm2 Zr6",
"formula_reduced": "TmZr3",
"formula_anonymous": "AB3",
"energy": -60.0997214,
"energy_per_atom": -7.512465175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.0997214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005778,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.187000Z",
"spacegroup": 194
},
{
"id": "mp-17989",
"created_at": "2022-09-04T14:47:59.064342Z",
"structure_string": "K12 P4 S16\n1.0\n9.143967 0.000000 0.000000\n0.000000 9.321273 0.000000\n0.000000 0.000000 10.663439\nK P S\n12 4 16\ndirect\n0.639922 0.420929 0.250000 K\n0.860078 0.920929 0.750000 K\n0.139922 0.079071 0.250000 K\n0.360078 0.579071 0.750000 K\n0.444929 0.797725 0.044506 K\n0.055071 0.297725 0.955494 K\n0.944929 0.702275 0.455494 K\n0.555071 0.202275 0.544506 K\n0.555071 0.202275 0.955494 K\n0.944929 0.702275 0.044506 K\n0.055071 0.297725 0.544506 K\n0.444929 0.797725 0.455494 K\n0.722047 0.980634 0.250000 P\n0.777953 0.480634 0.750000 P\n0.222047 0.519366 0.250000 P\n0.277953 0.019366 0.750000 P\n0.693574 0.761066 0.250000 S\n0.806426 0.261066 0.750000 S\n0.193574 0.738934 0.250000 S\n0.306426 0.238934 0.750000 S\n0.519926 0.081146 0.250000 S\n0.980074 0.581146 0.750000 S\n0.019926 0.418854 0.250000 S\n0.480074 0.918854 0.750000 S\n0.834469 0.037550 0.090360 S\n0.665531 0.537550 0.909640 S\n0.334469 0.462450 0.409640 S\n0.165531 0.962450 0.590360 S\n0.165531 0.962450 0.909640 S\n0.334469 0.462450 0.090360 S\n0.665531 0.537550 0.590360 S\n0.834469 0.037550 0.409640 S\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"P",
"S"
],
"chemical_system": "K-P-S",
"density": 2.0208872058556735,
"density_atomic": 0.03520811804441936,
"volume": 908.8812971948138,
"volume_molar": 17.104409705745507,
"formula_full": "K12 P4 S16",
"formula_reduced": "K3PS4",
"formula_anonymous": "AB3C4",
"energy": -141.13915411,
"energy_per_atom": -4.4105985659375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.09115411,
"band_gap": 2.7739000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.726000Z",
"spacegroup": 62
}
]
}