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{
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"results": [
{
"id": "mp-1224938",
"created_at": "2022-09-04T14:42:23.564902Z",
"structure_string": "Fe6 Mo12 Pd2 N4\n1.0\n6.691839 0.000000 0.000000\n0.000000 6.689512 0.000000\n0.000000 0.037980 6.732088\nFe Mo Pd N\n6 12 2 4\ndirect\n0.819232 0.677874 0.566293 Fe\n0.319232 0.322126 0.433707 Fe\n0.067929 0.561078 0.331387 Fe\n0.428495 0.080389 0.200045 Fe\n0.567929 0.438922 0.668613 Fe\n0.928495 0.919611 0.799955 Fe\n0.623336 0.045411 0.544278 Mo\n0.123336 0.954589 0.455722 Mo\n0.878623 0.554978 0.954598 Mo\n0.378623 0.445022 0.045402 Mo\n0.202507 0.619501 0.695695 Mo\n0.292459 0.126357 0.793795 Mo\n0.792459 0.873643 0.206205 Mo\n0.702507 0.380499 0.304305 Mo\n0.054165 0.211505 0.133368 Mo\n0.950790 0.298984 0.623268 Mo\n0.554165 0.788495 0.866632 Mo\n0.450790 0.701016 0.376732 Mo\n0.686257 0.184768 0.935073 Pd\n0.186257 0.815232 0.064927 Pd\n0.373248 0.873712 0.626542 N\n0.873248 0.126288 0.373458 N\n0.122958 0.375164 0.876872 N\n0.622958 0.624836 0.123128 N\n",
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"elements": [
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"N"
],
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"density": 9.671418122003109,
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"volume": 301.3628435856495,
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"formula_full": "Fe6 Mo12 Pd2 N4",
"formula_reduced": "Fe3Mo6PdN2",
"formula_anonymous": "AB2C3D6",
"energy": -229.88116438,
"energy_per_atom": -9.578381849166666,
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"energy_uncorrected": -228.43716438,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:46.778000Z",
"spacegroup": 4
},
{
"id": "mp-1175140",
"created_at": "2022-09-04T14:42:24.111838Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.948840 0.000000 0.000000\n0.000000 8.219094 0.000000\n0.000000 3.950633 9.032863\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.194209 0.645034 Li\n0.000000 0.495836 0.999887 Li\n0.000000 0.811012 0.354355 Li\n0.500000 0.649809 0.185193 Li\n0.500000 0.005453 0.486831 Li\n0.500000 0.341773 0.824816 Li\n0.500000 0.499246 0.498511 Li\n0.000000 0.002203 0.001301 Mn\n0.500000 0.832154 0.829754 Mn\n0.000000 0.342283 0.347112 Co\n0.000000 0.650035 0.654557 Co\n0.500000 0.178233 0.175182 Co\n0.000000 0.772451 0.978993 O\n0.000000 0.092733 0.321910 O\n0.000000 0.424065 0.674103 O\n0.500000 0.247885 0.493392 O\n0.500000 0.607162 0.828974 O\n0.500000 0.928014 0.142656 O\n0.000000 0.570986 0.327958 O\n0.000000 0.906364 0.691881 O\n0.000000 0.226023 0.009097 O\n0.500000 0.064579 0.854057 O\n0.500000 0.406506 0.163998 O\n0.500000 0.750988 0.510445 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.999167697335144,
"density_atomic": 0.10962526644383958,
"volume": 218.92763209196002,
"volume_molar": 5.493387569630318,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.89809159,
"energy_per_atom": -6.537420482916667,
"energy_above_hull": null,
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"energy_uncorrected": -140.40409159,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 18.002128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.624000Z",
"spacegroup": 6
},
{
"id": "mp-776240",
"created_at": "2022-09-04T14:42:23.592453Z",
"structure_string": "Li4 Co3 Sn3 Sb2 O16\n1.0\n3.088889 5.361337 0.000000\n-3.088889 5.361337 0.000000\n0.000000 0.095814 9.865198\nLi Co Sn Sb O\n4 3 3 2 16\ndirect\n0.666718 0.666718 0.102822 Li\n0.982685 0.982685 0.021563 Li\n0.990257 0.990257 0.501688 Li\n0.331360 0.331360 0.588948 Li\n0.829443 0.829443 0.786347 Co\n0.176046 0.658593 0.287992 Co\n0.658593 0.176046 0.287992 Co\n0.339541 0.832103 0.786593 Sn\n0.832103 0.339541 0.786593 Sn\n0.171429 0.171429 0.287207 Sn\n0.673540 0.673540 0.506901 Sb\n0.342167 0.342167 0.021316 Sb\n0.341916 0.833554 0.411898 O\n0.518467 0.518467 0.653155 O\n0.663710 0.663710 0.896961 O\n0.000871 0.000871 0.691984 O\n0.002741 0.002741 0.203959 O\n0.833554 0.341916 0.411898 O\n0.516358 0.959747 0.652622 O\n0.959747 0.516358 0.652622 O\n0.167889 0.167889 0.904225 O\n0.832867 0.832867 0.409369 O\n0.038240 0.477641 0.143772 O\n0.477641 0.038240 0.143772 O\n0.331055 0.331055 0.391842 O\n0.170558 0.665380 0.905192 O\n0.484550 0.484550 0.147754 O\n0.665380 0.170558 0.905192 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Co",
"Sn",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb-Sn",
"density": 5.387996675024994,
"density_atomic": 0.0856932907372081,
"volume": 326.74670046067416,
"volume_molar": 7.027552225141918,
"formula_full": "Li4 Co3 Sn3 Sb2 O16",
"formula_reduced": "Li4Co3Sn3(SbO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -183.0741322,
"energy_per_atom": -6.538361864285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -167.1681322,
"band_gap": 0.375,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9977961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.678000Z",
"spacegroup": 8
},
{
"id": "mp-23597",
"created_at": "2022-09-04T14:42:23.593949Z",
"structure_string": "Sr4 Mn3 Cl2 O8\n1.0\n3.892164 0.000000 -0.462425\n-0.054940 3.891776 -0.462425\n0.007200 0.007302 16.671708\nSr Mn Cl O\n4 3 2 8\ndirect\n0.678029 0.678028 0.356056 Sr\n0.321973 0.321972 0.643944 Sr\n0.557083 0.557081 0.114165 Sr\n0.442917 0.442918 0.885834 Sr\n0.000000 0.000000 0.000000 Mn\n0.880354 0.880354 0.760707 Mn\n0.119648 0.119646 0.239293 Mn\n0.214502 0.214504 0.429005 Cl\n0.785497 0.785498 0.570995 Cl\n0.128820 0.628820 0.257641 O\n0.371181 0.871179 0.742359 O\n0.999999 0.499999 0.000000 O\n0.500001 0.000000 0.000000 O\n0.628821 0.128820 0.257641 O\n0.059881 0.059883 0.119764 O\n0.871180 0.371180 0.742359 O\n0.940119 0.940119 0.880236 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Cl",
"O"
],
"chemical_system": "Cl-Mn-O-Sr",
"density": 4.695716215726731,
"density_atomic": 0.06731078529211976,
"volume": 252.55982271224863,
"volume_molar": 8.946769427610624,
"formula_full": "Sr4 Mn3 Cl2 O8",
"formula_reduced": "Sr4Mn3(ClO4)2",
"formula_anonymous": "A2B3C4D8",
"energy": -122.02923271,
"energy_per_atom": -7.1781901594117645,
"energy_above_hull": null,
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"energy_uncorrected": -110.30123271,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.672000Z",
"spacegroup": 139
},
{
"id": "mp-735132",
"created_at": "2022-09-04T14:42:23.604180Z",
"structure_string": "Na8 P8 O28\n1.0\n13.664229 0.000000 0.000000\n0.000000 7.042397 0.000000\n0.000000 0.979860 7.090250\nNa P O\n8 8 28\ndirect\n0.898187 0.542926 0.848937 Na\n0.398187 0.957074 0.151063 Na\n0.101813 0.457074 0.151063 Na\n0.601813 0.042926 0.848937 Na\n0.870722 0.159634 0.225847 Na\n0.370722 0.340366 0.774153 Na\n0.129278 0.840366 0.774153 Na\n0.629278 0.659634 0.225847 Na\n0.894883 0.658941 0.312507 P\n0.394883 0.841059 0.687493 P\n0.105117 0.341059 0.687493 P\n0.605117 0.158941 0.312507 P\n0.923343 0.078707 0.750537 P\n0.423343 0.421293 0.249463 P\n0.076657 0.921293 0.249463 P\n0.576657 0.578707 0.750537 P\n0.791693 0.739571 0.273145 O\n0.291693 0.760429 0.726855 O\n0.208307 0.260429 0.726855 O\n0.708307 0.239571 0.273145 O\n0.898328 0.582123 0.521707 O\n0.398328 0.917877 0.478293 O\n0.101672 0.417877 0.478293 O\n0.601672 0.082123 0.521707 O\n0.926846 0.516601 0.183094 O\n0.426846 0.983399 0.816906 O\n0.073154 0.483399 0.816906 O\n0.573154 0.016601 0.183094 O\n0.963233 0.848580 0.273824 O\n0.463233 0.651420 0.726176 O\n0.036767 0.151420 0.726176 O\n0.536767 0.348580 0.273824 O\n0.936581 0.866535 0.823912 O\n0.436581 0.633465 0.176088 O\n0.063419 0.133465 0.176088 O\n0.563419 0.366535 0.823912 O\n0.870942 0.196394 0.882148 O\n0.370942 0.303606 0.117852 O\n0.129058 0.803606 0.117852 O\n0.629058 0.696394 0.882148 O\n0.876023 0.092920 0.556268 O\n0.376023 0.407080 0.443732 O\n0.123977 0.907080 0.443732 O\n0.623977 0.592920 0.556268 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Na-O-P",
"density": 2.1409783929700237,
"density_atomic": 0.06448897768541163,
"volume": 682.2871377282424,
"volume_molar": 9.338248141220415,
"formula_full": "Na8 P8 O28",
"formula_reduced": "Na2P2O7",
"formula_anonymous": "A2B2C7",
"energy": -292.84871028,
"energy_per_atom": -6.655652506363636,
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"updated_at": "2021-11-28T01:35:49.227000Z",
"spacegroup": 14
},
{
"id": "mp-1221935",
"created_at": "2022-09-04T14:42:23.018340Z",
"structure_string": "Mn1 V2 Si6\n1.0\n2.229951 -3.905948 0.000000\n2.229951 3.905948 0.000000\n0.000000 0.000000 6.355501\nMn V Si\n1 2 6\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.669944 V\n0.000000 0.500000 0.330056 V\n0.164988 0.835012 0.000000 Si\n0.165480 0.328977 0.667611 Si\n0.671023 0.834520 0.332389 Si\n0.835012 0.164988 0.000000 Si\n0.834520 0.671023 0.667611 Si\n0.328977 0.165480 0.332389 Si\n",
"nsites": 9,
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"elements": [
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"V",
"Si"
],
"chemical_system": "Mn-Si-V",
"density": 4.879519366306531,
"density_atomic": 0.08129071529442587,
"volume": 110.71375085583892,
"volume_molar": 7.4081532413492495,
"formula_full": "Mn1 V2 Si6",
"formula_reduced": "Mn(VSi3)2",
"formula_anonymous": "AB2C6",
"energy": -63.34192109,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:50.421000Z",
"spacegroup": 21
},
{
"id": "mp-1397070",
"created_at": "2022-09-04T14:42:22.327183Z",
"structure_string": "Cr1 F5\n1.0\n-1.514199 3.818179 4.116766\n1.514199 -3.818179 4.116766\n1.514199 3.818179 -4.116766\nCr F\n1 5\ndirect\n0.000000 0.000000 0.000000 Cr\n0.840319 0.500000 0.340319 F\n0.159681 0.500000 0.659681 F\n0.215063 0.215063 0.000000 F\n0.784937 0.784937 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 2.563751383619818,
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"volume": 95.20404767146773,
"volume_molar": 9.555536266655482,
"formula_full": "Cr1 F5",
"formula_reduced": "CrF5",
"formula_anonymous": "AB5",
"energy": -31.24178384,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:46.643000Z",
"spacegroup": 71
},
{
"id": "mp-1222353",
"created_at": "2022-09-04T14:42:24.662494Z",
"structure_string": "Li2 Mn2 Rh2 O8\n1.0\n-2.942552 3.058702 4.205733\n2.942552 -3.058702 4.205733\n2.942552 3.058702 -4.205733\nLi Mn Rh O\n2 2 2 8\ndirect\n0.125267 0.875267 0.250000 Li\n0.874733 0.124733 0.750000 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.721703 0.255696 0.466007 O\n0.289690 0.255696 0.033993 O\n0.731041 0.249864 0.018824 O\n0.731041 0.712217 0.481176 O\n0.278297 0.744304 0.533993 O\n0.710310 0.744304 0.966007 O\n0.268959 0.750136 0.981176 O\n0.268959 0.287783 0.518824 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Mn",
"Rh",
"O"
],
"chemical_system": "Li-Mn-O-Rh",
"density": 5.01808736114304,
"density_atomic": 0.09246237249701685,
"volume": 151.41294368638106,
"volume_molar": 6.513071855466714,
"formula_full": "Li2 Mn2 Rh2 O8",
"formula_reduced": "LiMnRhO4",
"formula_anonymous": "ABCD4",
"energy": -101.25999953,
"energy_per_atom": -7.232857109285715,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:44.231000Z",
"spacegroup": 74
},
{
"id": "mp-1185504",
"created_at": "2022-09-04T14:42:23.548846Z",
"structure_string": "Lu1 Te1\n1.0\n2.015686 -3.491270 0.000000\n2.015686 3.491270 0.000000\n0.000000 0.000000 3.978724\nLu Te\n1 1\ndirect\n0.333333 0.666667 0.500000 Lu\n0.000000 0.000000 0.000000 Te\n",
"nsites": 2,
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"elements": [
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"Te"
],
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"density": 8.972026162786815,
"density_atomic": 0.03571493551734113,
"volume": 55.99898112734697,
"volume_molar": 16.86168733827335,
"formula_full": "Lu1 Te1",
"formula_reduced": "LuTe",
"formula_anonymous": "AB",
"energy": -10.34561647,
"energy_per_atom": -5.172808235,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:48.161000Z",
"spacegroup": 187
},
{
"id": "mp-756965",
"created_at": "2022-09-04T14:42:23.039365Z",
"structure_string": "Mn5 Co3 O16\n1.0\n5.676123 -0.012806 -0.033991\n-2.849204 4.932552 0.000127\n-0.054591 -0.030153 8.781803\nMn Co O\n5 3 16\ndirect\n0.333605 0.667104 0.484518 Mn\n0.663777 0.831676 0.212826 Mn\n0.665900 0.332635 0.986212 Mn\n0.831676 0.664873 0.711907 Mn\n0.831779 0.166967 0.711930 Mn\n0.166255 0.832117 0.207601 Co\n0.166051 0.334458 0.207672 Co\n0.333225 0.166698 0.706524 Co\n0.170497 0.840720 0.603261 O\n0.042928 0.521643 0.333138 O\n0.329396 0.664731 0.100055 O\n0.006149 0.003250 0.317283 O\n0.004164 0.002131 0.819397 O\n0.170634 0.330298 0.603425 O\n0.474805 0.960286 0.339255 O\n0.474435 0.514480 0.339613 O\n0.328813 0.164261 0.107660 O\n0.669652 0.834939 0.598125 O\n0.513525 0.473495 0.838821 O\n0.513277 0.039671 0.838673 O\n0.665678 0.332820 0.599300 O\n0.840194 0.669829 0.103015 O\n0.962910 0.481583 0.843144 O\n0.840673 0.169532 0.102365 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
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],
"chemical_system": "Co-Mn-O",
"density": 4.784580795808312,
"density_atomic": 0.09774436757146701,
"volume": 245.53844478508802,
"volume_molar": 6.161112818697033,
"formula_full": "Mn5 Co3 O16",
"formula_reduced": "Mn5Co3O16",
"formula_anonymous": "A3B5C16",
"energy": -182.10454938,
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"updated_at": "2021-11-28T01:35:44.613000Z",
"spacegroup": 8
},
{
"id": "mp-1100647",
"created_at": "2022-09-04T14:42:23.706910Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.446168 7.638479 0.000000\n-1.446168 7.638479 0.000000\n0.000000 0.751876 13.109646\nLi Mn Co O\n9 2 5 16\ndirect\n0.436316 0.436316 0.194022 Li\n0.314152 0.314152 0.569993 Li\n0.186139 0.186139 0.927372 Li\n0.064116 0.064116 0.315497 Li\n0.931756 0.931756 0.687587 Li\n0.811294 0.811294 0.061583 Li\n0.686598 0.686598 0.440725 Li\n0.565068 0.565068 0.805415 Li\n0.750797 0.750797 0.747202 Li\n0.000355 0.000355 0.997181 Mn\n0.370188 0.370188 0.864924 Mn\n0.875890 0.875890 0.378309 Co\n0.625576 0.625576 0.128764 Co\n0.503002 0.503002 0.500333 Co\n0.250768 0.250768 0.253717 Co\n0.130670 0.130670 0.636860 Co\n0.412028 0.412028 0.018337 O\n0.287856 0.287856 0.402485 O\n0.152046 0.152046 0.771592 O\n0.041388 0.041388 0.153571 O\n0.911197 0.911197 0.528293 O\n0.789845 0.789845 0.904093 O\n0.664274 0.664274 0.280697 O\n0.543015 0.543015 0.648404 O\n0.463740 0.463740 0.349457 O\n0.345513 0.345513 0.730037 O\n0.209276 0.209276 0.101317 O\n0.087040 0.087040 0.472812 O\n0.956278 0.956278 0.842701 O\n0.839800 0.839800 0.222626 O\n0.708590 0.708590 0.595442 O\n0.585427 0.585427 0.968651 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.145163621237207,
"density_atomic": 0.11048501566816993,
"volume": 289.6320356790157,
"volume_molar": 5.450640273326171,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.90812239,
"energy_per_atom": -6.4971288246875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.39012239,
"band_gap": 0.0651000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0007174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.098000Z",
"spacegroup": 8
},
{
"id": "mp-1652156",
"created_at": "2022-09-04T14:42:26.670658Z",
"structure_string": "Ca2 V10 O14\n1.0\n3.104723 -0.001011 -0.000018\n-1.554050 5.129245 -0.000291\n-0.000101 -0.001067 18.004587\nCa V O\n2 10 14\ndirect\n0.789760 0.579384 0.749982 Ca\n0.208804 0.416860 0.250112 Ca\n0.726759 0.453736 0.429497 V\n0.726269 0.453441 0.070558 V\n0.458794 0.916949 0.151308 V\n0.458588 0.916829 0.348714 V\n0.002185 0.004310 0.497054 V\n0.002079 0.004215 0.002904 V\n0.272895 0.545775 0.572767 V\n0.272929 0.545920 0.927316 V\n0.540991 0.081944 0.848652 V\n0.541117 0.082245 0.651086 V\n0.458542 0.916748 0.749963 O\n0.539725 0.078761 0.250084 O\n0.630223 0.260656 0.958697 O\n0.368467 0.736743 0.039992 O\n0.368547 0.736897 0.459992 O\n0.630294 0.260665 0.541315 O\n0.167291 0.334866 0.827571 O\n0.832397 0.663157 0.171149 O\n0.832038 0.662936 0.328871 O\n0.167382 0.334947 0.672364 O\n0.915564 0.830806 0.891218 O\n0.085969 0.175192 0.112861 O\n0.086827 0.175223 0.387242 O\n0.915568 0.830795 0.608733 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 4.712197207716458,
"density_atomic": 0.09068944257914602,
"volume": 286.69268726962804,
"volume_molar": 6.640398913847539,
"formula_full": "Ca2 V10 O14",
"formula_reduced": "CaV5O7",
"formula_anonymous": "AB5C7",
"energy": -227.59243442,
"energy_per_atom": -8.75355517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.97443442,
"band_gap": 0.5870999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8357079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.416000Z",
"spacegroup": 38
}
]
}