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"results": [
{
"id": "mp-11175",
"created_at": "2022-09-04T14:43:36.145794Z",
"structure_string": "Li1 Zn1 P1 S4\n1.0\n-2.910130 2.910130 4.545770\n2.910130 -2.910130 4.545770\n2.910130 2.910130 -4.545770\nLi Zn P S\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Zn\n0.250000 0.750000 0.500000 P\n0.926096 0.857533 0.513952 S\n0.587855 0.073904 0.931436 S\n0.142467 0.656419 0.068564 S\n0.343581 0.412145 0.486048 S\n",
"nsites": 7,
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"elements": [
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"chemical_system": "Li-P-S-Zn",
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"density_atomic": 0.04545752753517372,
"volume": 153.98989737362206,
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"formula_full": "Li1 Zn1 P1 S4",
"formula_reduced": "LiZnPS4",
"formula_anonymous": "ABCD4",
"energy": -31.76021059,
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"updated_at": "2021-11-28T01:36:14.865000Z",
"spacegroup": 82
},
{
"id": "mp-11174",
"created_at": "2022-09-04T14:43:06.214733Z",
"structure_string": "K2 Ir1 F6\n1.0\n2.946245 -5.103046 0.000000\n2.946245 5.103046 0.000000\n0.000000 0.000000 4.738816\nK Ir F\n2 1 6\ndirect\n0.666667 0.333333 0.289747 K\n0.333333 0.666667 0.710253 K\n0.000000 0.000000 0.000000 Ir\n0.837793 0.162207 0.773592 F\n0.837793 0.675585 0.773592 F\n0.324415 0.162207 0.773592 F\n0.162207 0.837793 0.226408 F\n0.162207 0.324415 0.226408 F\n0.675585 0.837793 0.226408 F\n",
"nsites": 9,
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"Ir",
"F"
],
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"density": 4.47959585226191,
"density_atomic": 0.0631603206234124,
"volume": 142.49452680365053,
"volume_molar": 9.534689977124183,
"formula_full": "K2 Ir1 F6",
"formula_reduced": "K2IrF6",
"formula_anonymous": "AB2C6",
"energy": -44.81909354,
"energy_per_atom": -4.979899282222222,
"energy_above_hull": null,
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"energy_uncorrected": -42.04709354,
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"is_magnetic": true,
"total_magnetization": 0.9999941,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.254000Z",
"spacegroup": 164
},
{
"id": "mp-11172",
"created_at": "2022-09-04T14:43:15.752736Z",
"structure_string": "Li1 Ir1 F6\n1.0\n4.837379 -2.610332 0.000000\n4.837379 2.610332 0.000000\n3.428799 0.000000 4.296208\nLi Ir F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ir\n0.239058 0.645228 0.874669 F\n0.874669 0.239058 0.645228 F\n0.354772 0.125331 0.760942 F\n0.645228 0.874669 0.239058 F\n0.125331 0.760942 0.354772 F\n0.760942 0.354772 0.125331 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Ir",
"F"
],
"chemical_system": "F-Ir-Li",
"density": 4.792677030402478,
"density_atomic": 0.07373417570623117,
"volume": 108.49785629764531,
"volume_molar": 8.167367034783407,
"formula_full": "Li1 Ir1 F6",
"formula_reduced": "LiIrF6",
"formula_anonymous": "ABC6",
"energy": -39.97446237,
"energy_per_atom": -4.99680779625,
"energy_above_hull": null,
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"energy_uncorrected": -37.20246237,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.9996908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.537000Z",
"spacegroup": 148
},
{
"id": "mp-11171",
"created_at": "2022-09-04T14:47:20.946900Z",
"structure_string": "Li1 Rh1 F6\n1.0\n4.813700 -2.582744 0.000000\n4.813700 2.582744 0.000000\n3.427954 0.000000 4.253399\nLi Rh F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Rh\n0.360243 0.761618 0.118462 F\n0.761618 0.118462 0.360243 F\n0.881538 0.639757 0.238382 F\n0.118462 0.360243 0.761618 F\n0.238382 0.881538 0.639757 F\n0.639757 0.238382 0.881538 F\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Rh",
"F"
],
"chemical_system": "F-Li-Rh",
"density": 3.5144252859445686,
"density_atomic": 0.0756420838721958,
"volume": 105.76123224628145,
"volume_molar": 7.961362844226975,
"formula_full": "Li1 Rh1 F6",
"formula_reduced": "LiRhF6",
"formula_anonymous": "ABC6",
"energy": -37.77596462,
"energy_per_atom": -4.7219955775,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -35.00396462,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.542000Z",
"spacegroup": 148
},
{
"id": "mp-11170",
"created_at": "2022-09-04T14:39:43.784440Z",
"structure_string": "K2 Ce2 Si2 S8\n1.0\n6.606573 0.000000 0.000000\n0.000000 6.577744 0.000000\n0.000000 2.578709 8.452273\nK Ce Si S\n2 2 2 8\ndirect\n0.750000 0.273823 0.933921 K\n0.250000 0.726177 0.066079 K\n0.750000 0.232103 0.448913 Ce\n0.250000 0.767897 0.551087 Ce\n0.750000 0.783635 0.318440 Si\n0.250000 0.216365 0.681560 Si\n0.501422 0.003798 0.720882 S\n0.001422 0.996202 0.279118 S\n0.498578 0.996202 0.279118 S\n0.998578 0.003798 0.720882 S\n0.750000 0.585774 0.168329 S\n0.250000 0.414226 0.831671 S\n0.750000 0.602109 0.562696 S\n0.250000 0.397891 0.437304 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"K",
"Ce",
"Si",
"S"
],
"chemical_system": "Ce-K-S-Si",
"density": 3.0340469634704803,
"density_atomic": 0.03811547308392968,
"volume": 367.3048992248428,
"volume_molar": 15.799727178354418,
"formula_full": "K2 Ce2 Si2 S8",
"formula_reduced": "KCeSiS4",
"formula_anonymous": "ABCD4",
"energy": -81.61677807,
"energy_per_atom": -5.829769862142856,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -77.59277807,
"band_gap": 0.0386000000000006,
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"is_magnetic": true,
"total_magnetization": 2.0000018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.772000Z",
"spacegroup": 11
},
{
"id": "mp-11169",
"created_at": "2022-09-04T14:48:15.472500Z",
"structure_string": "Ba1 P2 Ir2\n1.0\n-1.995365 1.995365 6.396127\n1.995365 -1.995365 6.396127\n1.995365 1.995365 -6.396127\nBa P Ir\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.648623 0.648623 0.000000 P\n0.351377 0.351377 0.000000 P\n0.250000 0.750000 0.500000 Ir\n0.750000 0.250000 0.500000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"P",
"Ir"
],
"chemical_system": "Ba-Ir-P",
"density": 9.515319226555592,
"density_atomic": 0.04908493659281791,
"volume": 101.86424485942187,
"volume_molar": 12.268816419090898,
"formula_full": "Ba1 P2 Ir2",
"formula_reduced": "Ba(PIr)2",
"formula_anonymous": "AB2C2",
"energy": -34.65309461,
"energy_per_atom": -6.930618921999999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -34.65309461,
"band_gap": 0.0,
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"total_magnetization": 0.0016803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:40:01.337000Z",
"spacegroup": 139
},
{
"id": "mp-11168",
"created_at": "2022-09-04T14:40:04.172728Z",
"structure_string": "Ca3 P6 Ir6\n1.0\n3.334977 -5.776350 0.000000\n3.334977 5.776350 0.000000\n0.000000 0.000000 7.104292\nCa P Ir\n3 6 6\ndirect\n0.394133 0.394133 0.500000 Ca\n0.605867 0.000000 0.166667 Ca\n0.000000 0.605867 0.833333 Ca\n0.883715 0.223255 0.543227 P\n0.223255 0.883715 0.456773 P\n0.116285 0.339540 0.123440 P\n0.776745 0.660460 0.209893 P\n0.339540 0.116285 0.876560 P\n0.660460 0.776745 0.790107 P\n0.863686 0.863686 0.500000 Ir\n0.136314 0.000000 0.166667 Ir\n0.485963 0.485963 0.000000 Ir\n0.000000 0.514037 0.333333 Ir\n0.514037 0.000000 0.666667 Ir\n0.000000 0.136314 0.833333 Ir\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ca",
"P",
"Ir"
],
"chemical_system": "Ca-Ir-P",
"density": 8.853600477682502,
"density_atomic": 0.05480171082829154,
"volume": 273.71408252196767,
"volume_molar": 10.988964886276968,
"formula_full": "Ca3 P6 Ir6",
"formula_reduced": "Ca(PIr)2",
"formula_anonymous": "AB2C2",
"energy": -104.97495939,
"energy_per_atom": -6.9983306259999996,
"energy_above_hull": null,
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"energy_uncorrected": -104.97495939,
"band_gap": 0.3508999999999993,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.715000Z",
"spacegroup": 154
},
{
"id": "mp-11166",
"created_at": "2022-09-04T14:39:26.684178Z",
"structure_string": "Ba2 Zn2 C2 O6 F4\n1.0\n2.460077 -4.260978 0.000000\n2.460077 4.260978 0.000000\n0.000000 0.000000 10.133644\nBa Zn C O F\n2 2 2 6 4\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.750000 Zn\n0.333333 0.666667 0.250000 Zn\n0.333333 0.666667 0.750000 C\n0.666667 0.333333 0.250000 C\n0.896869 0.620709 0.250000 O\n0.276160 0.896869 0.750000 O\n0.723840 0.103131 0.250000 O\n0.103131 0.379291 0.750000 O\n0.379291 0.276160 0.250000 O\n0.620709 0.723840 0.750000 O\n0.333333 0.666667 0.452085 F\n0.666667 0.333333 0.952085 F\n0.333333 0.666667 0.047915 F\n0.666667 0.333333 0.547915 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-O-Zn",
"density": 4.701312513003451,
"density_atomic": 0.07531237634778579,
"volume": 212.4484815897116,
"volume_molar": 7.996216627384449,
"formula_full": "Ba2 Zn2 C2 O6 F4",
"formula_reduced": "BaZnCO3F2",
"formula_anonymous": "ABCD2E3",
"energy": -105.51373841,
"energy_per_atom": -6.594608650625,
"energy_above_hull": null,
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"energy_uncorrected": -99.54373841,
"band_gap": 4.7744,
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"total_magnetization": 8.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.363000Z",
"spacegroup": 176
},
{
"id": "mp-11165",
"created_at": "2022-09-04T14:42:28.690710Z",
"structure_string": "Na16 Mg8 P8 O32 F8\n1.0\n5.278980 0.000000 0.000000\n0.000000 11.802734 0.000000\n0.000000 0.000000 13.875784\nNa Mg P O F\n16 8 8 32 8\ndirect\n0.760069 0.328837 0.746631 Na\n0.260069 0.171163 0.246631 Na\n0.739931 0.328837 0.246631 Na\n0.239931 0.671163 0.253369 Na\n0.239931 0.171163 0.746631 Na\n0.739931 0.828837 0.753369 Na\n0.260069 0.671163 0.753369 Na\n0.760069 0.828837 0.253369 Na\n0.743584 0.080821 0.623215 Na\n0.243584 0.919179 0.876785 Na\n0.756416 0.580821 0.876785 Na\n0.743584 0.580821 0.376785 Na\n0.256416 0.919179 0.376785 Na\n0.756416 0.080821 0.123215 Na\n0.243584 0.419179 0.123215 Na\n0.256416 0.419179 0.623215 Na\n0.721382 0.324002 0.512823 Mg\n0.221382 0.675998 0.987177 Mg\n0.778618 0.824002 0.987177 Mg\n0.278618 0.175998 0.512823 Mg\n0.278618 0.675998 0.487177 Mg\n0.778618 0.324002 0.012823 Mg\n0.221382 0.175998 0.012823 Mg\n0.721382 0.824002 0.487177 Mg\n0.791903 0.087503 0.382473 P\n0.291903 0.912497 0.117527 P\n0.708097 0.587503 0.117527 P\n0.208097 0.412497 0.382473 P\n0.208097 0.912497 0.617527 P\n0.708097 0.087503 0.882473 P\n0.291903 0.412497 0.882473 P\n0.791903 0.587503 0.617527 P\n0.234288 0.541418 0.891357 O\n0.210866 0.368787 0.782580 O\n0.789134 0.131213 0.782580 O\n0.289134 0.868787 0.717420 O\n0.289134 0.368787 0.282580 O\n0.789134 0.631213 0.217420 O\n0.210866 0.868787 0.217420 O\n0.710866 0.131213 0.282580 O\n0.083186 0.607198 0.601456 O\n0.583186 0.392802 0.898544 O\n0.416814 0.107198 0.898544 O\n0.916814 0.892802 0.601456 O\n0.916814 0.392802 0.398544 O\n0.416814 0.607198 0.101456 O\n0.583186 0.892802 0.101456 O\n0.083186 0.107198 0.398544 O\n0.734288 0.458582 0.608643 O\n0.710866 0.631213 0.717420 O\n0.765712 0.958582 0.891357 O\n0.645767 0.152465 0.463413 O\n0.265712 0.541418 0.391357 O\n0.765712 0.458582 0.108643 O\n0.234288 0.041418 0.108643 O\n0.734288 0.958582 0.391357 O\n0.645767 0.652465 0.536587 O\n0.145767 0.347535 0.963413 O\n0.854233 0.152465 0.963413 O\n0.354233 0.847535 0.536587 O\n0.354233 0.347535 0.463413 O\n0.854233 0.652465 0.036587 O\n0.145767 0.847535 0.036587 O\n0.265712 0.041418 0.608643 O\n0.500000 0.750000 0.377224 F\n0.000000 0.250000 0.122776 F\n0.500000 0.250000 0.622776 F\n0.000000 0.750000 0.877224 F\n0.000000 0.750000 0.411873 F\n0.500000 0.250000 0.088127 F\n0.000000 0.250000 0.588127 F\n0.500000 0.750000 0.911873 F\n",
"nsites": 72,
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"elements": [
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"Mg",
"P",
"O",
"F"
],
"chemical_system": "F-Mg-Na-O-P",
"density": 2.831173981193452,
"density_atomic": 0.08328030933273067,
"volume": 864.5501028621022,
"volume_molar": 7.231170018761192,
"formula_full": "Na16 Mg8 P8 O32 F8",
"formula_reduced": "Na2MgPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -461.43004054,
"energy_per_atom": -6.4087505630555555,
"energy_above_hull": null,
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"energy_uncorrected": -435.75004054,
"band_gap": 4.6556,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.066000Z",
"spacegroup": 60
},
{
"id": "mp-11160",
"created_at": "2022-09-04T14:46:23.450281Z",
"structure_string": "Sm4 Sb4 Ir4\n1.0\n4.572033 0.000000 0.000000\n0.000000 7.327761 0.000000\n0.000000 0.000000 7.989529\nSm Sb Ir\n4 4 4\ndirect\n0.750000 0.487277 0.807250 Sm\n0.250000 0.012723 0.307250 Sm\n0.750000 0.987277 0.692750 Sm\n0.250000 0.512723 0.192750 Sm\n0.250000 0.677384 0.587519 Sb\n0.250000 0.177384 0.912481 Sb\n0.750000 0.322616 0.412481 Sb\n0.750000 0.822616 0.087519 Sb\n0.250000 0.794945 0.910771 Ir\n0.250000 0.294945 0.589229 Ir\n0.750000 0.705055 0.410771 Ir\n0.750000 0.205055 0.089229 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"Sb",
"Ir"
],
"chemical_system": "Ir-Sb-Sm",
"density": 11.522336386979319,
"density_atomic": 0.04483110217176665,
"volume": 267.671313411457,
"volume_molar": 13.432952723148915,
"formula_full": "Sm4 Sb4 Ir4",
"formula_reduced": "SmSbIr",
"formula_anonymous": "ABC",
"energy": -81.37832143,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:33.820000Z",
"spacegroup": 62
},
{
"id": "mp-1116",
"created_at": "2022-09-04T14:47:24.642082Z",
"structure_string": "Sr4 Mg34\n1.0\n5.254352 -9.100805 0.000000\n5.254352 9.100805 0.000000\n0.000000 0.000000 10.311687\nSr Mg\n4 34\ndirect\n0.666667 0.333333 0.250000 Sr\n0.333333 0.666667 0.750000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.250000 Sr\n0.165131 0.330262 0.520814 Mg\n0.669738 0.834869 0.520814 Mg\n0.165131 0.834869 0.520814 Mg\n0.834869 0.165131 0.020814 Mg\n0.333333 0.666667 0.102127 Mg\n0.666667 0.333333 0.602127 Mg\n0.666667 0.333333 0.897873 Mg\n0.333333 0.666667 0.397873 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.329013 0.961487 0.250000 Mg\n0.367526 0.329013 0.750000 Mg\n0.961487 0.632474 0.750000 Mg\n0.038513 0.367526 0.250000 Mg\n0.632474 0.670987 0.250000 Mg\n0.367526 0.038513 0.750000 Mg\n0.670987 0.632474 0.750000 Mg\n0.670987 0.038513 0.750000 Mg\n0.961487 0.329013 0.750000 Mg\n0.038513 0.670987 0.250000 Mg\n0.632474 0.961487 0.250000 Mg\n0.329013 0.367526 0.250000 Mg\n0.165131 0.834869 0.979186 Mg\n0.330262 0.165131 0.479186 Mg\n0.834869 0.669738 0.479186 Mg\n0.165131 0.330262 0.979186 Mg\n0.669738 0.834869 0.979186 Mg\n0.330262 0.165131 0.020814 Mg\n0.834869 0.669738 0.020814 Mg\n0.834869 0.165131 0.479186 Mg\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 1.981579582434847,
"density_atomic": 0.03853229763471694,
"volume": 986.1856762406676,
"volume_molar": 15.628813046887073,
"formula_full": "Sr4 Mg34",
"formula_reduced": "Sr2Mg17",
"formula_anonymous": "A2B17",
"energy": -62.2470613,
"energy_per_atom": -1.6380805605263158,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.2470613,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.020333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.638000Z",
"spacegroup": 194
},
{
"id": "mp-11157",
"created_at": "2022-09-04T14:42:47.636147Z",
"structure_string": "Sm3 Mg3 Ga3\n1.0\n3.704771 -6.416852 0.000000\n3.704771 6.416852 0.000000\n0.000000 0.000000 4.501546\nSm Mg Ga\n3 3 3\ndirect\n0.000000 0.576263 0.000000 Sm\n0.423737 0.423737 0.000000 Sm\n0.576263 0.000000 0.000000 Sm\n0.000000 0.243311 0.500000 Mg\n0.756689 0.756689 0.500000 Mg\n0.243311 0.000000 0.500000 Mg\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Ga"
],
"chemical_system": "Ga-Mg-Sm",
"density": 5.688203826672557,
"density_atomic": 0.04205013846133685,
"volume": 214.03021082261316,
"volume_molar": 14.321333960736132,
"formula_full": "Sm3 Mg3 Ga3",
"formula_reduced": "SmMgGa",
"formula_anonymous": "ABC",
"energy": -32.50614857,
"energy_per_atom": -3.611794285555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.50614857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014751,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.893000Z",
"spacegroup": 189
}
]
}