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=volume_molar&page=10418",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume_molar&page=10416",
"results": [
{
"id": "mp-1038789",
"created_at": "2022-09-04T14:39:12.084179Z",
"structure_string": "Mg4 Bi2\n1.0\n1.794857 -7.873700 0.000000\n1.794857 7.873700 0.000000\n0.000000 0.000000 5.595164\nMg Bi\n4 2\ndirect\n0.609112 0.390888 0.250000 Mg\n0.947294 0.052706 0.250000 Mg\n0.052706 0.947294 0.750000 Mg\n0.390888 0.609112 0.750000 Mg\n0.282908 0.717092 0.250000 Bi\n0.717092 0.282908 0.750000 Bi\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Bi"
],
"chemical_system": "Bi-Mg",
"density": 5.409501351884744,
"density_atomic": 0.03794020886692757,
"volume": 158.14356797677496,
"volume_molar": 15.872713777412788,
"formula_full": "Mg4 Bi2",
"formula_reduced": "Mg2Bi",
"formula_anonymous": "AB2",
"energy": -14.332586420000002,
"energy_per_atom": -2.3887644033333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.332586420000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.930000Z",
"spacegroup": 63
},
{
"id": "mp-1184088",
"created_at": "2022-09-04T14:39:35.452433Z",
"structure_string": "Er2 Tl1 In1\n1.0\n0.000000 3.749558 3.749558\n3.749558 0.000000 3.749558\n3.749558 3.749558 0.000000\nEr Tl In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Er",
"Tl",
"In"
],
"chemical_system": "Er-In-Tl",
"density": 10.296039053183309,
"density_atomic": 0.037939339695281654,
"volume": 105.43146064551729,
"volume_molar": 15.873077413492641,
"formula_full": "Er2 Tl1 In1",
"formula_reduced": "Er2TlIn",
"formula_anonymous": "ABC2",
"energy": -15.7194881,
"energy_per_atom": -3.929872025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.7194881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.222000Z",
"spacegroup": 225
},
{
"id": "mp-1224389",
"created_at": "2022-09-04T14:45:30.351490Z",
"structure_string": "Ge3 Pb1 Se4\n1.0\n0.000000 3.996228 0.000000\n0.001895 0.000000 4.595513\n11.482135 0.000000 0.004735\nGe Pb Se\n3 1 4\ndirect\n0.250000 0.126780 0.125756 Ge\n0.750000 0.626068 0.368890 Ge\n0.750000 0.878226 0.874978 Ge\n0.250000 0.408283 0.612514 Pb\n0.250000 0.509346 0.862189 Se\n0.250000 0.989508 0.347763 Se\n0.750000 0.493071 0.153434 Se\n0.750000 0.968718 0.654476 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ge",
"Pb",
"Se"
],
"chemical_system": "Ge-Pb-Se",
"density": 5.834948521046444,
"density_atomic": 0.037938761966355816,
"volume": 210.86613229747505,
"volume_molar": 15.873319127652213,
"formula_full": "Ge3 Pb1 Se4",
"formula_reduced": "Ge3PbSe4",
"formula_anonymous": "AB3C4",
"energy": -35.64718757,
"energy_per_atom": -4.45589844625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.75918757,
"band_gap": 0.8687,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005959,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.132000Z",
"spacegroup": 6
},
{
"id": "mp-22856",
"created_at": "2022-09-04T14:43:08.561712Z",
"structure_string": "Bi8 S12\n1.0\n4.021421 0.000000 0.000000\n0.000000 11.170503 0.000000\n0.000000 0.000000 11.735325\nBi S\n8 12\ndirect\n0.250000 0.326444 0.517609 Bi\n0.750000 0.673556 0.482391 Bi\n0.750000 0.826444 0.982391 Bi\n0.250000 0.173556 0.017609 Bi\n0.750000 0.032227 0.656224 Bi\n0.250000 0.967773 0.343776 Bi\n0.250000 0.532227 0.843776 Bi\n0.750000 0.467773 0.156224 Bi\n0.750000 0.370351 0.952422 S\n0.250000 0.629649 0.047578 S\n0.250000 0.870351 0.547578 S\n0.750000 0.129649 0.452422 S\n0.750000 0.445251 0.621575 S\n0.250000 0.554749 0.378425 S\n0.250000 0.945251 0.878425 S\n0.750000 0.054749 0.121575 S\n0.250000 0.309169 0.210817 S\n0.750000 0.690831 0.789183 S\n0.750000 0.809169 0.289183 S\n0.250000 0.190831 0.710817 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Bi",
"S"
],
"chemical_system": "Bi-S",
"density": 6.478231082781669,
"density_atomic": 0.03793871378072602,
"volume": 527.1660002917808,
"volume_molar": 15.873339288216528,
"formula_full": "Bi8 S12",
"formula_reduced": "Bi2S3",
"formula_anonymous": "A2B3",
"energy": -93.63698060000002,
"energy_per_atom": -4.68184903,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.60098060000001,
"band_gap": 1.3617999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.858000Z",
"spacegroup": 62
},
{
"id": "mp-1209593",
"created_at": "2022-09-04T14:40:10.831235Z",
"structure_string": "Rb4 Cu2 Cl8 O4\n1.0\n7.412413 0.000000 0.000000\n0.000000 7.412413 0.000000\n0.000000 0.000000 8.635272\nRb Cu Cl O\n4 2 8 4\ndirect\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.500000 0.000000 0.250000 Rb\n0.500000 0.000000 0.750000 Rb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.212252 0.212252 0.000000 Cl\n0.787748 0.787748 0.000000 Cl\n0.287748 0.712252 0.500000 Cl\n0.712252 0.287748 0.500000 Cl\n0.277805 0.722195 0.000000 Cl\n0.722195 0.277805 0.000000 Cl\n0.777805 0.777805 0.500000 Cl\n0.222195 0.222195 0.500000 Cl\n0.000000 0.000000 0.204233 O\n0.000000 0.000000 0.795767 O\n0.500000 0.500000 0.704233 O\n0.500000 0.500000 0.295767 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-O-Rb",
"density": 2.8579534394059953,
"density_atomic": 0.037938247474650785,
"volume": 474.4552318086666,
"volume_molar": 15.87353439039011,
"formula_full": "Rb4 Cu2 Cl8 O4",
"formula_reduced": "Rb2Cu(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -61.14296705,
"energy_per_atom": -3.396831502777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.39496705,
"band_gap": 0.0331,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.000631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.748000Z",
"spacegroup": 136
},
{
"id": "mp-972463",
"created_at": "2022-09-04T14:46:55.529170Z",
"structure_string": "Tm10 Sb6\n1.0\n4.424331 -7.663166 0.000000\n4.424331 7.663166 0.000000\n0.000000 0.000000 6.219774\nTm Sb\n10 6\ndirect\n0.333333 0.666667 0.000000 Tm\n0.666667 0.333333 0.500000 Tm\n0.666667 0.333333 0.000000 Tm\n0.333333 0.666667 0.500000 Tm\n0.245043 0.000000 0.250000 Tm\n0.754957 0.000000 0.750000 Tm\n0.000000 0.245043 0.250000 Tm\n0.754957 0.754957 0.250000 Tm\n0.245043 0.245043 0.750000 Tm\n0.000000 0.754957 0.750000 Tm\n0.610056 0.000000 0.250000 Sb\n0.389944 0.000000 0.750000 Sb\n0.000000 0.610056 0.250000 Sb\n0.389944 0.389944 0.250000 Sb\n0.610056 0.610056 0.750000 Sb\n0.000000 0.389944 0.750000 Sb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tm",
"Sb"
],
"chemical_system": "Sb-Tm",
"density": 9.527664364758865,
"density_atomic": 0.03793669896873405,
"volume": 421.7551983947411,
"volume_molar": 15.874182318717855,
"formula_full": "Tm10 Sb6",
"formula_reduced": "Tm5Sb3",
"formula_anonymous": "A3B5",
"energy": -84.37700479,
"energy_per_atom": -5.273562799375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.22500479,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0098372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.003000Z",
"spacegroup": 193
},
{
"id": "mp-1215986",
"created_at": "2022-09-04T14:43:57.231858Z",
"structure_string": "Yb12 Mn9\n1.0\n6.195539 -10.730988 0.000000\n6.195539 10.730988 0.000000\n0.000000 0.000000 4.163088\nYb Mn\n12 9\ndirect\n0.518702 0.379275 0.250733 Yb\n0.860573 0.481298 0.250733 Yb\n0.620725 0.139427 0.250733 Yb\n0.481298 0.620725 0.749267 Yb\n0.139427 0.518702 0.749267 Yb\n0.379275 0.860573 0.749267 Yb\n0.986113 0.230352 0.241750 Yb\n0.244239 0.013887 0.241750 Yb\n0.769648 0.755761 0.241750 Yb\n0.013887 0.769648 0.758250 Yb\n0.755761 0.986113 0.758250 Yb\n0.230352 0.244239 0.758250 Yb\n0.333333 0.666667 0.249319 Mn\n0.666667 0.333333 0.750681 Mn\n0.166879 0.718264 0.251884 Mn\n0.551385 0.833121 0.251884 Mn\n0.281736 0.448615 0.251884 Mn\n0.833121 0.281736 0.748116 Mn\n0.448615 0.166879 0.748116 Mn\n0.718264 0.551385 0.748116 Mn\n0.000000 0.000000 0.500000 Mn\n",
"nsites": 21,
"nelements": 2,
"elements": [
"Yb",
"Mn"
],
"chemical_system": "Mn-Yb",
"density": 7.71211816741089,
"density_atomic": 0.03793629410363248,
"volume": 553.559605549062,
"volume_molar": 15.874351731745374,
"formula_full": "Yb12 Mn9",
"formula_reduced": "Yb4Mn3",
"formula_anonymous": "A3B4",
"energy": -92.98535077,
"energy_per_atom": -4.427873846190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.98535077,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.8973716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.847000Z",
"spacegroup": 147
},
{
"id": "mp-1181068",
"created_at": "2022-09-04T14:46:34.579119Z",
"structure_string": "In1 Cu3 Pb1 Se4\n1.0\n6.190136 0.000005 0.000002\n0.000005 6.190579 -0.000005\n0.000002 -0.000005 6.190956\nIn Cu Pb Se\n1 3 1 4\ndirect\n0.999999 0.000001 0.000000 In\n0.000000 0.499999 0.000000 Cu\n0.000000 0.999999 0.500000 Cu\n0.500001 0.000001 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.239253 0.239259 0.239244 Se\n0.760746 0.760741 0.239245 Se\n0.239254 0.760741 0.760755 Se\n0.760747 0.239259 0.760755 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"In",
"Cu",
"Pb",
"Se"
],
"chemical_system": "Cu-In-Pb-Se",
"density": 5.7989629644803085,
"density_atomic": 0.0379361567485855,
"volume": 237.24068992137896,
"volume_molar": 15.874409207845083,
"formula_full": "In1 Cu3 Pb1 Se4",
"formula_reduced": "InCu3PbSe4",
"formula_anonymous": "ABC3D4",
"energy": -35.55602002,
"energy_per_atom": -3.950668891111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.66802002,
"band_gap": 0.9191000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.233000Z",
"spacegroup": 215
},
{
"id": "mp-27585",
"created_at": "2022-09-04T14:43:46.066036Z",
"structure_string": "K2 Zr7 Cl18\n1.0\n9.192815 -4.843731 0.000000\n9.192815 4.843731 0.000000\n6.640634 0.000000 7.991968\nK Zr Cl\n2 7 18\ndirect\n0.776483 0.776483 0.776483 K\n0.223517 0.223517 0.223517 K\n0.500000 0.500000 0.500000 Zr\n0.162816 0.789644 0.901369 Zr\n0.901369 0.162816 0.789644 Zr\n0.789644 0.901369 0.162816 Zr\n0.837184 0.210356 0.098631 Zr\n0.098631 0.837184 0.210356 Zr\n0.210356 0.098631 0.837184 Zr\n0.359703 0.524321 0.781318 Cl\n0.781318 0.359703 0.524321 Cl\n0.524321 0.781318 0.359703 Cl\n0.640297 0.475679 0.218682 Cl\n0.218682 0.640297 0.475679 Cl\n0.475679 0.218682 0.640297 Cl\n0.132928 0.284183 0.575779 Cl\n0.575778 0.132928 0.284183 Cl\n0.284183 0.575778 0.132928 Cl\n0.056764 0.348025 0.931383 Cl\n0.348025 0.931383 0.056764 Cl\n0.931383 0.056764 0.348025 Cl\n0.943236 0.651975 0.068617 Cl\n0.651975 0.068617 0.943236 Cl\n0.068617 0.943236 0.651975 Cl\n0.715817 0.424221 0.867072 Cl\n0.424222 0.867072 0.715817 Cl\n0.867072 0.715817 0.424222 Cl\n",
"nsites": 27,
"nelements": 3,
"elements": [
"K",
"Zr",
"Cl"
],
"chemical_system": "Cl-K-Zr",
"density": 3.161185881576924,
"density_atomic": 0.03793599641756436,
"volume": 711.7250777548842,
"volume_molar": 15.874476298747622,
"formula_full": "K2 Zr7 Cl18",
"formula_reduced": "K2Zr7Cl18",
"formula_anonymous": "A2B7C18",
"energy": -152.33326472,
"energy_per_atom": -5.641972767407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.28126472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000623,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.462000Z",
"spacegroup": 148
},
{
"id": "mp-13327",
"created_at": "2022-09-04T14:42:04.958637Z",
"structure_string": "Nd2 Lu2 Se6\n1.0\n2.014581 -6.563219 0.000000\n2.014581 6.563219 0.000000\n0.000000 0.000000 9.968252\nNd Lu Se\n2 2 6\ndirect\n0.251621 0.748379 0.750000 Nd\n0.748379 0.251621 0.250000 Nd\n0.000000 0.000000 0.000000 Lu\n0.000000 0.000000 0.500000 Lu\n0.086679 0.913321 0.250000 Se\n0.913321 0.086679 0.750000 Se\n0.643317 0.356683 0.562122 Se\n0.356683 0.643317 0.437878 Se\n0.643317 0.356683 0.937878 Se\n0.356683 0.643317 0.062122 Se\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Lu",
"Se"
],
"chemical_system": "Lu-Nd-Se",
"density": 7.006042438277093,
"density_atomic": 0.03793581040842267,
"volume": 263.60317315851404,
"volume_molar": 15.874554135432255,
"formula_full": "Nd2 Lu2 Se6",
"formula_reduced": "NdLuSe3",
"formula_anonymous": "ABC3",
"energy": -61.09102846,
"energy_per_atom": -6.109102846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.25902846,
"band_gap": 0.4956,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003768,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.996000Z",
"spacegroup": 63
},
{
"id": "mp-571439",
"created_at": "2022-09-04T14:40:20.059901Z",
"structure_string": "Ce20 Ga10 Br8\n1.0\n-3.971054 3.971054 15.880658\n3.971054 -3.971054 15.880658\n3.971054 3.971054 -15.880658\nCe Ga Br\n20 10 8\ndirect\n0.966414 0.124375 0.500000 Ce\n0.757972 0.594568 0.500000 Ce\n0.257972 0.757972 0.163404 Ce\n0.624375 0.466414 0.500000 Ce\n0.875625 0.375625 0.842039 Ce\n0.655056 0.655056 0.000000 Ce\n0.466414 0.966414 0.842039 Ce\n0.844944 0.844944 0.000000 Ce\n0.594568 0.094568 0.836596 Ce\n0.533586 0.033586 0.157961 Ce\n0.094568 0.257972 0.500000 Ce\n0.375625 0.533586 0.500000 Ce\n0.033586 0.875625 0.500000 Ce\n0.155056 0.155056 0.000000 Ce\n0.405432 0.905432 0.163404 Ce\n0.124375 0.624375 0.157961 Ce\n0.905432 0.742028 0.500000 Ce\n0.742028 0.242028 0.836596 Ce\n0.344944 0.344944 0.000000 Ce\n0.242028 0.405432 0.500000 Ce\n0.012591 0.512591 0.251123 Ga\n0.761468 0.012591 0.500000 Ga\n0.238532 0.987409 0.500000 Ga\n0.261468 0.761468 0.748877 Ga\n0.738532 0.238532 0.251123 Ga\n0.987409 0.487409 0.748877 Ga\n0.512591 0.261468 0.500000 Ga\n0.750000 0.750000 0.000000 Ga\n0.487409 0.738532 0.500000 Ga\n0.250000 0.250000 0.000000 Ga\n0.942265 0.942265 0.000000 Br\n0.442265 0.442265 0.000000 Br\n0.356349 0.143651 0.500000 Br\n0.643651 0.856349 0.500000 Br\n0.557735 0.557735 0.000000 Br\n0.057735 0.057735 0.000000 Br\n0.143651 0.643651 0.787301 Br\n0.856349 0.356349 0.212699 Br\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Ce",
"Ga",
"Br"
],
"chemical_system": "Br-Ce-Ga",
"density": 6.860907736308623,
"density_atomic": 0.037935300324121235,
"volume": 1001.7055269188846,
"volume_molar": 15.874767587303928,
"formula_full": "Ce20 Ga10 Br8",
"formula_reduced": "Ce10Ga5Br4",
"formula_anonymous": "A4B5C10",
"energy": -195.33271687,
"energy_per_atom": -5.140334654473684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.06071687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.1492085,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.954000Z",
"spacegroup": 140
},
{
"id": "mp-1232064",
"created_at": "2022-09-04T14:44:15.387393Z",
"structure_string": "Sm16 Mg8 Se32\n1.0\n8.058695 0.000000 0.000000\n0.000000 13.474440 0.000000\n0.000000 0.000000 13.594838\nSm Mg Se\n16 8 32\ndirect\n0.883307 0.107946 0.685315 Sm\n0.116693 0.892054 0.185315 Sm\n0.883307 0.392054 0.185315 Sm\n0.116693 0.607946 0.685315 Sm\n0.381846 0.127491 0.326345 Sm\n0.618154 0.872509 0.826345 Sm\n0.381846 0.372509 0.826345 Sm\n0.618154 0.627491 0.326345 Sm\n0.628523 0.133539 0.991550 Sm\n0.371477 0.866461 0.491550 Sm\n0.628523 0.366461 0.491550 Sm\n0.371477 0.633539 0.991550 Sm\n0.128790 0.134177 0.992467 Sm\n0.871210 0.865823 0.492467 Sm\n0.128790 0.365823 0.492467 Sm\n0.871210 0.634177 0.992467 Sm\n0.382908 0.111286 0.692031 Mg\n0.617092 0.888714 0.192031 Mg\n0.382908 0.388714 0.192031 Mg\n0.617092 0.611286 0.692031 Mg\n0.878825 0.126398 0.320018 Mg\n0.121175 0.873602 0.820018 Mg\n0.878825 0.373602 0.820018 Mg\n0.121175 0.626398 0.320018 Mg\n0.879869 0.011236 0.879085 Se\n0.120131 0.988764 0.379085 Se\n0.879869 0.488764 0.379085 Se\n0.120131 0.511236 0.879085 Se\n0.379829 0.031630 0.128966 Se\n0.620171 0.968370 0.628966 Se\n0.379829 0.468370 0.628966 Se\n0.620171 0.531630 0.128966 Se\n0.371384 0.023113 0.867313 Se\n0.628616 0.976887 0.367313 Se\n0.371384 0.476887 0.367313 Se\n0.628616 0.523113 0.867313 Se\n0.871603 0.044512 0.138257 Se\n0.128397 0.955488 0.638257 Se\n0.871603 0.455488 0.638257 Se\n0.128397 0.544512 0.138257 Se\n0.879147 0.210010 0.499130 Se\n0.120853 0.789990 0.999130 Se\n0.879147 0.289990 0.999130 Se\n0.120853 0.710010 0.499130 Se\n0.379985 0.210783 0.521918 Se\n0.620015 0.789217 0.021918 Se\n0.379985 0.289217 0.021918 Se\n0.620015 0.710783 0.521918 Se\n0.128565 0.232155 0.776390 Se\n0.871435 0.767845 0.276390 Se\n0.128565 0.267845 0.276390 Se\n0.871435 0.732155 0.776390 Se\n0.632407 0.230344 0.778217 Se\n0.367593 0.769656 0.278217 Se\n0.632407 0.269656 0.278217 Se\n0.367593 0.730344 0.778217 Se\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Se"
],
"chemical_system": "Mg-Se-Sm",
"density": 5.767082410051888,
"density_atomic": 0.03793486528660195,
"volume": 1476.2145476704354,
"volume_molar": 15.874949639341235,
"formula_full": "Sm16 Mg8 Se32",
"formula_reduced": "Sm2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -307.15713234,
"energy_per_atom": -5.484948791785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -292.05313234,
"band_gap": 1.0750000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.162000Z",
"spacegroup": 29
}
]
}