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=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=50",
"results": [
{
"id": "mp-775137",
"created_at": "2022-09-04T14:42:59.656899Z",
"structure_string": "Co1 Cu3 P4 O16\n1.0\n5.985618 0.000000 0.000000\n0.000000 5.133344 0.000000\n0.000000 0.510643 9.985224\nCo Cu P O\n1 3 4 16\ndirect\n0.000000 0.064686 0.707299 Co\n0.500000 0.876931 0.310356 Cu\n0.500000 0.645038 0.808365 Cu\n0.000000 0.369223 0.189009 Cu\n0.000000 0.919619 0.395483 P\n0.000000 0.566035 0.892331 P\n0.500000 0.445668 0.111451 P\n0.500000 0.076839 0.602932 P\n0.000000 0.864829 0.547535 O\n0.199877 0.779077 0.329319 O\n0.800123 0.779077 0.329319 O\n0.500000 0.776565 0.634062 O\n0.500000 0.738746 0.138731 O\n0.193172 0.734403 0.822078 O\n0.806828 0.734403 0.822078 O\n0.000000 0.611214 0.044576 O\n0.500000 0.420049 0.957279 O\n0.697951 0.286785 0.175165 O\n0.302049 0.286785 0.175165 O\n0.000000 0.277187 0.868260 O\n0.000000 0.218165 0.363746 O\n0.708187 0.208754 0.663813 O\n0.291813 0.208754 0.663813 O\n0.500000 0.111168 0.447832 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-O-P",
"density": 3.406808651017563,
"density_atomic": 0.07822472848247997,
"volume": 306.80835159914034,
"volume_molar": 7.698512831973309,
"formula_full": "Co1 Cu3 P4 O16",
"formula_reduced": "CoCu3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -165.82406571,
"energy_per_atom": -6.90933607125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.19406571,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.179000Z",
"spacegroup": 6
},
{
"id": "mp-1207574",
"created_at": "2022-09-04T14:42:59.667872Z",
"structure_string": "Y4 Mn34 C6\n1.0\n0.000000 0.000000 -8.272580\n-4.268630 -7.393483 0.000000\n-4.268630 7.393483 0.000000\nY Mn C\n4 34 6\ndirect\n0.750000 0.666667 0.333333 Y\n0.250000 0.333333 0.666667 Y\n0.750000 0.000000 0.000000 Y\n0.250000 0.000000 0.000000 Y\n0.750000 0.612807 0.671635 Mn\n0.250000 0.387193 0.328365 Mn\n0.750000 0.058828 0.387193 Mn\n0.250000 0.941172 0.328365 Mn\n0.250000 0.941172 0.612807 Mn\n0.750000 0.058828 0.671635 Mn\n0.750000 0.328365 0.941172 Mn\n0.250000 0.671635 0.612807 Mn\n0.250000 0.671635 0.058828 Mn\n0.750000 0.328365 0.387193 Mn\n0.250000 0.387193 0.058828 Mn\n0.750000 0.612807 0.941172 Mn\n0.390411 0.666667 0.333333 Mn\n0.609589 0.333333 0.666667 Mn\n0.890411 0.333333 0.666667 Mn\n0.109589 0.666667 0.333333 Mn\n0.976973 0.828608 0.171392 Mn\n0.023027 0.171392 0.828608 Mn\n0.976973 0.342784 0.171392 Mn\n0.476973 0.171392 0.828608 Mn\n0.023027 0.657216 0.828608 Mn\n0.523027 0.828608 0.171392 Mn\n0.976973 0.828608 0.657216 Mn\n0.476973 0.657216 0.828608 Mn\n0.023027 0.171392 0.342784 Mn\n0.523027 0.342784 0.171392 Mn\n0.476973 0.171392 0.342784 Mn\n0.523027 0.828608 0.657216 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.835601 0.164399 C\n0.250000 0.164399 0.835601 C\n0.750000 0.328799 0.164399 C\n0.250000 0.671201 0.835601 C\n0.750000 0.835601 0.671201 C\n0.250000 0.164399 0.328799 C\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Mn",
"C"
],
"chemical_system": "C-Mn-Y",
"density": 7.300173489764334,
"density_atomic": 0.08426439640104758,
"volume": 522.1659666389421,
"volume_molar": 7.146720343593576,
"formula_full": "Y4 Mn34 C6",
"formula_reduced": "Y2Mn17C3",
"formula_anonymous": "A2B3C17",
"energy": -396.68521999,
"energy_per_atom": -9.01557318159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.68521999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.1706217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.032000Z",
"spacegroup": 194
},
{
"id": "mp-961689",
"created_at": "2022-09-04T14:42:59.673987Z",
"structure_string": "Zr1 Co1 As1\n1.0\n0.000000 3.098226 3.098226\n3.098226 0.000000 3.098226\n3.098226 3.098226 0.000000\nZr Co As\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Zr\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 As\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Zr",
"Co",
"As"
],
"chemical_system": "As-Co-Zr",
"density": 6.283684925876202,
"density_atomic": 0.05043731702250375,
"volume": 59.47976968444777,
"volume_molar": 11.939851513737509,
"formula_full": "Zr1 Co1 As1",
"formula_reduced": "ZrCoAs",
"formula_anonymous": "ABC",
"energy": -20.43130719,
"energy_per_atom": -6.810435729999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.43130719,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.154692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.718000Z",
"spacegroup": 216
},
{
"id": "mp-1238859",
"created_at": "2022-09-04T14:42:59.761747Z",
"structure_string": "K2 Cr4 S8\n1.0\n0.000000 5.398144 5.398144\n5.398144 0.000000 5.398144\n5.398144 5.398144 0.000000\nK Cr S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 K\n0.250000 0.250000 0.250000 K\n0.625000 0.625000 0.625000 Cr\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.849003 0.849003 0.849003 S\n0.797008 0.400997 0.400997 S\n0.400997 0.400997 0.797008 S\n0.400997 0.797008 0.400997 S\n0.849003 0.849003 0.452992 S\n0.849003 0.452992 0.849003 S\n0.400997 0.400997 0.400997 S\n0.452992 0.849003 0.849003 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Cr",
"S"
],
"chemical_system": "Cr-K-S",
"density": 2.8644835133807893,
"density_atomic": 0.0445004746619883,
"volume": 314.6033858366596,
"volume_molar": 13.532756236292533,
"formula_full": "K2 Cr4 S8",
"formula_reduced": "K(CrS2)2",
"formula_anonymous": "AB2C4",
"energy": -86.2750664,
"energy_per_atom": -6.162504742857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.2510664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0047818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.236000Z",
"spacegroup": 227
},
{
"id": "mp-1102366",
"created_at": "2022-09-04T14:42:59.661353Z",
"structure_string": "Sb4 Rh4 Se4\n1.0\n6.261449 0.000000 0.000000\n0.000000 6.261449 0.000000\n0.000000 0.000000 6.261449\nSb Rh Se\n4 4 4\ndirect\n0.877244 0.377244 0.122756 Sb\n0.377244 0.122756 0.877244 Sb\n0.122756 0.877244 0.377244 Sb\n0.622756 0.622756 0.622756 Sb\n0.505056 0.005056 0.494944 Rh\n0.005056 0.494944 0.505056 Rh\n0.494944 0.505056 0.005056 Rh\n0.994944 0.994944 0.994944 Rh\n0.121922 0.621922 0.878078 Se\n0.621922 0.878078 0.121922 Se\n0.878078 0.121922 0.621922 Se\n0.378078 0.378078 0.378078 Se\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sb",
"Rh",
"Se"
],
"chemical_system": "Rh-Sb-Se",
"density": 8.215287927330385,
"density_atomic": 0.048882870805722116,
"volume": 245.4847639307491,
"volume_molar": 12.319531690219517,
"formula_full": "Sb4 Rh4 Se4",
"formula_reduced": "SbRhSe",
"formula_anonymous": "ABC",
"energy": -69.24384545000001,
"energy_per_atom": -5.770320454166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.58784545,
"band_gap": 0.8213999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001528,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.055000Z",
"spacegroup": 198
},
{
"id": "mp-1026990",
"created_at": "2022-09-04T14:42:59.679194Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.672223 -2.896375 0.000000\n1.672223 2.896375 0.000000\n0.000000 0.000000 38.052100\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666667 0.333333 0.419768 Te\n0.666667 0.333333 0.519454 Te\n0.333333 0.666667 0.093919 Mo\n0.333333 0.666667 0.469633 Mo\n0.666667 0.333333 0.281791 Mo\n0.666667 0.333333 0.657601 W\n0.333333 0.666667 0.701596 Se\n0.666667 0.333333 0.050109 Se\n0.666667 0.333333 0.137743 Se\n0.333333 0.666667 0.613553 Se\n0.333333 0.666667 0.321630 S\n0.333333 0.666667 0.241951 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 4.986231197359273,
"density_atomic": 0.03255544516441858,
"volume": 368.6019324692073,
"volume_molar": 18.49810601447984,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy": -84.40879222,
"energy_per_atom": -7.034066018333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.67079222,
"band_gap": 1.7581,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.681000Z",
"spacegroup": 156
},
{
"id": "mp-540736",
"created_at": "2022-09-04T14:42:59.983429Z",
"structure_string": "Ba4 Cd4 P16 O48\n1.0\n9.411925 0.000000 0.000000\n0.000000 7.350861 0.000000\n0.000000 7.167689 15.187662\nBa Cd P O\n4 4 16 48\ndirect\n0.892250 0.647802 0.367117 Ba\n0.392250 0.352198 0.132883 Ba\n0.107750 0.352198 0.632883 Ba\n0.607750 0.647802 0.867117 Ba\n0.229215 0.845935 0.157439 Cd\n0.729215 0.154065 0.342561 Cd\n0.770785 0.154065 0.842561 Cd\n0.270785 0.845935 0.657439 Cd\n0.832609 0.811781 0.558210 P\n0.332609 0.188219 0.941790 P\n0.167391 0.188219 0.441790 P\n0.667391 0.811781 0.058210 P\n0.750132 0.220253 0.040803 P\n0.250132 0.779747 0.459197 P\n0.249868 0.779747 0.959197 P\n0.749868 0.220253 0.540803 P\n0.520582 0.190145 0.673577 P\n0.020582 0.809855 0.826423 P\n0.479418 0.809855 0.326423 P\n0.979418 0.190145 0.173577 P\n0.600207 0.580770 0.677424 P\n0.100207 0.419230 0.822576 P\n0.399793 0.419230 0.322576 P\n0.899793 0.580770 0.177424 P\n0.680050 0.697885 0.584789 O\n0.180050 0.302115 0.915211 O\n0.319950 0.302115 0.415211 O\n0.819950 0.697885 0.084789 O\n0.809817 0.994025 0.587183 O\n0.309817 0.005975 0.912817 O\n0.190183 0.005975 0.412817 O\n0.690183 0.994025 0.087183 O\n0.904514 0.199516 0.085697 O\n0.404514 0.800484 0.414303 O\n0.095486 0.800484 0.914303 O\n0.595486 0.199516 0.585697 O\n0.509191 0.423814 0.655307 O\n0.009191 0.576186 0.844693 O\n0.490809 0.576186 0.344693 O\n0.990809 0.423814 0.155307 O\n0.839833 0.890165 0.459073 O\n0.339833 0.109835 0.040927 O\n0.160167 0.109835 0.540927 O\n0.660167 0.890165 0.959073 O\n0.951782 0.686240 0.611619 O\n0.451782 0.313760 0.888381 O\n0.048218 0.313760 0.388381 O\n0.548218 0.686240 0.111619 O\n0.777566 0.286685 0.944002 O\n0.277566 0.713315 0.555998 O\n0.222434 0.713315 0.055998 O\n0.722434 0.286685 0.444002 O\n0.846763 0.353156 0.563476 O\n0.346763 0.646844 0.936524 O\n0.153237 0.646844 0.436524 O\n0.653237 0.353156 0.063476 O\n0.369521 0.126768 0.670361 O\n0.869521 0.873232 0.829639 O\n0.630479 0.873232 0.329639 O\n0.130479 0.126768 0.170361 O\n0.891451 0.073473 0.254236 O\n0.391451 0.926527 0.245764 O\n0.108549 0.926527 0.745764 O\n0.608549 0.073473 0.754236 O\n0.704708 0.477892 0.751097 O\n0.204708 0.522108 0.748903 O\n0.295292 0.522108 0.248903 O\n0.795292 0.477892 0.251097 O\n0.501093 0.723171 0.693320 O\n0.001093 0.276829 0.806680 O\n0.498907 0.276829 0.306680 O\n0.998907 0.723171 0.193320 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Cd",
"P",
"O"
],
"chemical_system": "Ba-Cd-O-P",
"density": 3.5754502924812406,
"density_atomic": 0.06852119125302611,
"volume": 1050.7698229315338,
"volume_molar": 8.788727472297184,
"formula_full": "Ba4 Cd4 P16 O48",
"formula_reduced": "BaCd(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -531.3111621400001,
"energy_per_atom": -7.37932169638889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -498.33516214,
"band_gap": 4.400399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002054,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.464000Z",
"spacegroup": 14
},
{
"id": "mp-1043439",
"created_at": "2022-09-04T14:43:00.059212Z",
"structure_string": "Y2 Re2 W4 O16\n1.0\n5.817425 0.000000 0.000000\n0.000000 5.429441 0.000000\n0.000000 5.136704 9.688737\nY Re W O\n2 2 4 16\ndirect\n0.663607 0.000000 0.750000 Y\n0.336393 0.000000 0.250000 Y\n0.341379 0.500000 0.750000 Re\n0.658621 0.500000 0.250000 Re\n0.152304 0.254971 0.499237 W\n0.152304 0.745029 0.000763 W\n0.847696 0.745029 0.500763 W\n0.847696 0.254971 0.999237 W\n0.354230 0.702159 0.857949 O\n0.354230 0.297841 0.642051 O\n0.645770 0.297841 0.142051 O\n0.645770 0.702159 0.357949 O\n0.888503 0.208226 0.381086 O\n0.888503 0.791774 0.118914 O\n0.111497 0.791774 0.618914 O\n0.111497 0.208226 0.881086 O\n0.591509 0.243791 0.869760 O\n0.591509 0.756209 0.630240 O\n0.408491 0.756209 0.130240 O\n0.408491 0.243791 0.369760 O\n0.885129 0.685878 0.897306 O\n0.114871 0.314122 0.102694 O\n0.885129 0.314122 0.602694 O\n0.114871 0.685878 0.397306 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Y",
"Re",
"W",
"O"
],
"chemical_system": "O-Re-W-Y",
"density": 8.364904512871297,
"density_atomic": 0.07842565660618935,
"volume": 306.0223023763109,
"volume_molar": 7.678789085872611,
"formula_full": "Y2 Re2 W4 O16",
"formula_reduced": "YRe(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -224.51120555,
"energy_per_atom": -9.354633564583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.76720555,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.615000Z",
"spacegroup": 13
},
{
"id": "mp-643005",
"created_at": "2022-09-04T14:43:00.081256Z",
"structure_string": "Cs6 H10 Pt2\n1.0\n8.398198 0.000000 0.000000\n0.000000 8.398198 0.000000\n0.000000 0.000000 6.206625\nCs H Pt\n6 10 2\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.000000 0.000000 Cs\n0.186488 0.686488 0.500000 Cs\n0.813512 0.313512 0.500000 Cs\n0.686488 0.813512 0.500000 Cs\n0.313512 0.186488 0.500000 Cs\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.598712 0.098712 0.810088 H\n0.401288 0.901288 0.810088 H\n0.098712 0.401288 0.810088 H\n0.901288 0.598712 0.810088 H\n0.401288 0.901288 0.189912 H\n0.598712 0.098712 0.189912 H\n0.901288 0.598712 0.189912 H\n0.098712 0.401288 0.189912 H\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cs",
"H",
"Pt"
],
"chemical_system": "Cs-H-Pt",
"density": 4.543203703356357,
"density_atomic": 0.04111921164390842,
"volume": 437.75158327157754,
"volume_molar": 14.645564735412787,
"formula_full": "Cs6 H10 Pt2",
"formula_reduced": "Cs3H5Pt",
"formula_anonymous": "AB3C5",
"energy": -58.94120395,
"energy_per_atom": -3.2745113305555558,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.15120395,
"band_gap": 2.1718,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.475000Z",
"spacegroup": 127
},
{
"id": "mp-775656",
"created_at": "2022-09-04T14:43:00.095032Z",
"structure_string": "Li4 Mn3 Nb2 V3 O16\n1.0\n5.921075 0.000000 0.000000\n-2.948635 5.332097 0.000000\n0.000254 -0.434458 9.794530\nLi Mn Nb V O\n4 3 2 3 16\ndirect\n0.658797 0.315073 0.900136 Li\n0.997912 0.000671 0.990626 Li\n0.003338 0.009590 0.489209 Li\n0.332424 0.661400 0.402073 Li\n0.832348 0.666128 0.210286 Mn\n0.168335 0.828448 0.715112 Mn\n0.660096 0.829177 0.714851 Mn\n0.667905 0.340171 0.494161 Nb\n0.323152 0.647131 0.994958 Nb\n0.345295 0.174613 0.214920 V\n0.823734 0.175464 0.220784 V\n0.170126 0.341902 0.718663 V\n0.342103 0.186659 0.589347 O\n0.528637 0.038585 0.344234 O\n0.667982 0.303776 0.105973 O\n0.003295 0.025479 0.301578 O\n0.001474 0.003406 0.803032 O\n0.844986 0.189358 0.590063 O\n0.509686 0.467103 0.345841 O\n0.960639 0.465709 0.346288 O\n0.164739 0.337564 0.098849 O\n0.840926 0.681508 0.590567 O\n0.031144 0.504121 0.849902 O\n0.471680 0.502554 0.851144 O\n0.331520 0.662818 0.614285 O\n0.179966 0.846198 0.087141 O\n0.475597 0.951439 0.836552 O\n0.661866 0.843957 0.087265 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Mn-Nb-O-V",
"density": 4.227223162750889,
"density_atomic": 0.09054736718837761,
"volume": 309.2304157419388,
"volume_molar": 6.650818181683127,
"formula_full": "Li4 Mn3 Nb2 V3 O16",
"formula_reduced": "Li4Mn3Nb2V3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -232.16717932,
"energy_per_atom": -8.291684975714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.07117932,
"band_gap": 0.2499000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9997293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.598000Z",
"spacegroup": 1
},
{
"id": "mp-1184213",
"created_at": "2022-09-04T14:43:00.116036Z",
"structure_string": "Er1 Ru3\n1.0\n4.030258 0.000000 0.000000\n0.000000 4.030258 0.000000\n0.000000 0.000000 4.030258\nEr Ru\n1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Er",
"Ru"
],
"chemical_system": "Er-Ru",
"density": 11.93387717217195,
"density_atomic": 0.06110284687680262,
"volume": 65.46339826137593,
"volume_molar": 9.855744973948628,
"formula_full": "Er1 Ru3",
"formula_reduced": "ErRu3",
"formula_anonymous": "AB3",
"energy": -31.91522303,
"energy_per_atom": -7.9788057575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.91522303,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.66923,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.813000Z",
"spacegroup": 221
},
{
"id": "mp-1368321",
"created_at": "2022-09-04T14:42:57.824235Z",
"structure_string": "Li4 Nb4 P4 O20\n1.0\n2.718508 7.118707 0.000000\n-2.718508 7.118707 0.000000\n0.000000 4.364375 9.984168\nLi Nb P O\n4 4 4 20\ndirect\n0.501748 0.998615 0.249213 Li\n0.500117 0.492211 0.252034 Li\n0.507789 0.499883 0.747966 Li\n0.001385 0.498252 0.750787 Li\n0.501860 0.498140 0.500000 Nb\n0.998134 0.493543 0.251655 Nb\n0.502555 0.497445 0.000000 Nb\n0.506457 0.001866 0.748345 Nb\n0.876019 0.868884 0.439861 P\n0.121553 0.120254 0.063375 P\n0.879746 0.878447 0.936625 P\n0.131116 0.123981 0.560139 P\n0.196590 0.185598 0.410101 O\n0.820946 0.796812 0.353507 O\n0.178586 0.703177 0.408885 O\n0.334720 0.406966 0.168225 O\n0.702472 0.171284 0.405358 O\n0.663709 0.579520 0.334593 O\n0.801098 0.801264 0.091868 O\n0.178696 0.188787 0.150681 O\n0.704659 0.174083 0.909283 O\n0.175142 0.698405 0.904615 O\n0.817939 0.287984 0.094966 O\n0.292552 0.818420 0.097121 O\n0.188399 0.193573 0.910963 O\n0.802049 0.814690 0.852909 O\n0.828716 0.297528 0.594642 O\n0.581185 0.662442 0.833943 O\n0.296823 0.821414 0.591115 O\n0.420480 0.336291 0.665407 O\n0.203188 0.179054 0.646493 O\n0.814402 0.803410 0.589899 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.623626783145505,
"density_atomic": 0.08280877670328558,
"volume": 386.4324685613952,
"volume_molar": 7.272345999721864,
"formula_full": "Li4 Nb4 P4 O20",
"formula_reduced": "LiNbPO5",
"formula_anonymous": "ABCD5",
"energy": -256.01261463,
"energy_per_atom": -8.0003942071875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.27261463,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1393544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.994000Z",
"spacegroup": 1
}
]
}