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{
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"results": [
{
"id": "mp-1218175",
"created_at": "2022-09-04T14:46:01.415874Z",
"structure_string": "Sr4 La4 Mn4 O16 F4\n1.0\n3.810288 3.810223 0.000003\n-3.810301 3.810236 -0.000019\n0.000041 -0.000031 14.000416\nSr La Mn O F\n4 4 4 16 4\ndirect\n0.750034 0.999992 0.904278 Sr\n0.249983 0.499985 0.904281 Sr\n0.249991 0.000001 0.095719 Sr\n0.749997 0.499979 0.095721 Sr\n0.749995 0.999994 0.622553 La\n0.250022 0.500032 0.622555 La\n0.249979 0.000027 0.377455 La\n0.749999 0.499984 0.377439 La\n0.749999 0.500005 0.776187 Mn\n0.249983 0.500007 0.223821 Mn\n0.249997 0.000015 0.776175 Mn\n0.749989 0.999982 0.223792 Mn\n0.250027 0.000010 0.916936 O\n0.749993 0.500001 0.916936 O\n0.749993 0.999996 0.083075 O\n0.249997 0.499988 0.083068 O\n0.249999 0.999982 0.641836 O\n0.750014 0.499991 0.641834 O\n0.750000 0.000001 0.358173 O\n0.250005 0.500007 0.358167 O\n0.500015 0.750018 0.769511 O\n0.999987 0.249986 0.769504 O\n0.499990 0.250011 0.769503 O\n0.000024 0.749980 0.769513 O\n0.500001 0.249996 0.230497 O\n0.000009 0.750008 0.230495 O\n0.500008 0.750002 0.230498 O\n0.999994 0.250002 0.230487 O\n0.500008 0.749990 0.500002 F\n0.999993 0.250013 0.499997 F\n0.500003 0.250012 0.499997 F\n0.999973 0.750000 0.499999 F\n",
"nsites": 32,
"nelements": 5,
"elements": [
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"La",
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"O",
"F"
],
"chemical_system": "F-La-Mn-O-Sr",
"density": 5.95494521838493,
"density_atomic": 0.07871715028919438,
"volume": 406.51878126224153,
"volume_molar": 7.650354132327715,
"formula_full": "Sr4 La4 Mn4 O16 F4",
"formula_reduced": "SrLaMnO4F",
"formula_anonymous": "ABCDE4",
"energy": -248.31774925,
"energy_per_atom": -7.7599296640625,
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"energy_uncorrected": -228.80574925,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.13e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.141000Z",
"spacegroup": 129
},
{
"id": "mp-699363",
"created_at": "2022-09-04T14:39:24.257918Z",
"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n0.000022 5.644754 -0.144413\n-0.000025 0.196931 8.026222\n5.765849 0.000022 -0.000018\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.993836 0.251052 0.961871 Sr\n0.493829 0.751055 0.538126 Sr\n0.510609 0.252137 0.448914 La\n0.010616 0.752136 0.051093 La\n0.500460 0.501375 0.993021 Mn\n0.000470 0.001378 0.506989 Mn\n0.500405 0.000040 0.997786 Ru\n0.000398 0.500041 0.502212 Ru\n0.430173 0.240950 0.027711 O\n0.930171 0.740949 0.472291 O\n0.796195 0.457958 0.225275 O\n0.296193 0.957958 0.274718 O\n0.777855 0.037538 0.203530 O\n0.277858 0.537538 0.296464 O\n0.090451 0.258968 0.518490 O\n0.590449 0.758965 0.981512 O\n0.712313 0.455275 0.693654 O\n0.212313 0.955272 0.806346 O\n0.687707 0.044708 0.709959 O\n0.187702 0.544708 0.790039 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Ru",
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],
"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.079896757584659,
"density_atomic": 0.07651349047445744,
"volume": 261.39181307741563,
"volume_molar": 7.870691459319028,
"formula_full": "Sr2 La2 Mn2 Ru2 O12",
"formula_reduced": "SrLaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -161.82654489,
"energy_per_atom": -8.0913272445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -150.24654489,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 3.9999411,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.327000Z",
"spacegroup": 7
},
{
"id": "mp-39239",
"created_at": "2022-09-04T14:39:58.988202Z",
"structure_string": "Sr1 La1 Mn1 Ru1 O6\n1.0\n1.601858 4.654838 2.745459\n-0.032185 -0.022868 5.636467\n4.922720 -0.022867 2.745445\nSr La Mn Ru O\n1 1 1 1 6\ndirect\n0.246381 0.246376 0.246380 Sr\n0.746972 0.746983 0.746966 La\n0.497471 0.497462 0.497466 Mn\n0.998282 0.998280 0.998288 Ru\n0.767296 0.326302 0.156670 O\n0.156657 0.767300 0.326301 O\n0.326309 0.156668 0.767305 O\n0.692128 0.825897 0.242619 O\n0.825888 0.242607 0.692118 O\n0.242617 0.692124 0.825886 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Mn",
"Ru",
"O"
],
"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.113152831661785,
"density_atomic": 0.07693200717113387,
"volume": 129.98490963267318,
"volume_molar": 7.827874224838378,
"formula_full": "Sr1 La1 Mn1 Ru1 O6",
"formula_reduced": "SrLaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -80.75914906000001,
"energy_per_atom": -8.075914906000001,
"energy_above_hull": null,
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"energy_uncorrected": -74.96914906,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 1.999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.232000Z",
"spacegroup": 146
},
{
"id": "mp-1273218",
"created_at": "2022-09-04T14:43:09.148915Z",
"structure_string": "Sr2 La2 Mn2 Ru2 O12\n1.0\n4.895595 -0.017721 2.733275\n-3.385351 4.709247 5.712390\n-1.627309 -4.648364 2.873735\nSr La Mn Ru O\n2 2 2 2 12\ndirect\n0.491733 0.244511 0.001161 Sr\n0.991743 0.744506 0.501144 Sr\n0.492278 0.743784 0.001208 La\n0.992284 0.243787 0.501188 La\n0.495882 0.995365 0.500258 Mn\n0.995915 0.495353 0.000103 Mn\n0.497938 0.497897 0.500560 Ru\n0.997917 0.997860 0.000563 Ru\n0.706335 0.546919 0.777831 O\n0.206340 0.046927 0.277840 O\n0.790224 0.462600 0.307276 O\n0.290195 0.962601 0.807317 O\n0.004861 0.241220 0.916471 O\n0.504861 0.741207 0.416463 O\n0.994782 0.760170 0.063756 O\n0.494804 0.260227 0.563732 O\n0.228761 0.536025 0.711328 O\n0.728739 0.036032 0.211360 O\n0.297191 0.471499 0.220205 O\n0.797220 0.971505 0.720238 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Mn",
"Ru",
"O"
],
"chemical_system": "La-Mn-O-Ru-Sr",
"density": 6.107814788364617,
"density_atomic": 0.07686482966117687,
"volume": 260.1970249353413,
"volume_molar": 7.834715547469275,
"formula_full": "Sr2 La2 Mn2 Ru2 O12",
"formula_reduced": "SrLaMnRuO6",
"formula_anonymous": "ABCDE6",
"energy": -161.46743101,
"energy_per_atom": -8.073371550500001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -149.88743101,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.0001035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.554000Z",
"spacegroup": 1
},
{
"id": "mp-727395",
"created_at": "2022-09-04T14:40:34.261195Z",
"structure_string": "Sr4 La4 Mn4 Sb4 O24\n1.0\n-0.039860 -0.000013 8.147130\n5.727320 5.857476 0.032402\n-5.726022 5.856209 -0.032415\nSr La Mn Sb O\n4 4 4 4 24\ndirect\n0.249317 0.023568 0.014649 Sr\n0.249317 0.523567 0.514647 Sr\n0.749317 0.485346 0.976424 Sr\n0.749318 0.985347 0.476422 Sr\n0.247564 0.518855 0.032316 La\n0.247564 0.018855 0.532312 La\n0.747571 0.967698 0.981167 La\n0.747574 0.467702 0.481162 La\n0.499538 0.246441 0.247689 Mn\n0.999532 0.752319 0.253554 Mn\n0.499540 0.746440 0.747688 Mn\n0.999532 0.252320 0.753554 Mn\n0.499861 0.251159 0.751639 Sb\n0.499862 0.751159 0.251639 Sb\n0.999860 0.748365 0.748837 Sb\n0.999860 0.248365 0.248837 Sb\n0.760036 0.305105 0.227488 O\n0.760037 0.805106 0.727488 O\n0.260042 0.772508 0.194894 O\n0.260044 0.272508 0.694893 O\n0.048322 0.487918 0.283400 O\n0.048323 0.987917 0.783401 O\n0.548283 0.716606 0.012048 O\n0.548283 0.216607 0.512048 O\n0.459602 0.509832 0.286190 O\n0.459602 0.009833 0.786190 O\n0.959624 0.713828 0.990211 O\n0.959623 0.213828 0.490211 O\n0.047831 0.296289 0.010448 O\n0.047829 0.796289 0.510448 O\n0.547858 0.489530 0.703685 O\n0.547858 0.989532 0.203684 O\n0.449220 0.300198 0.987413 O\n0.449220 0.800199 0.487414 O\n0.949190 0.512609 0.699767 O\n0.949191 0.012607 0.199768 O\n0.738706 0.213925 0.812106 O\n0.738707 0.713926 0.312105 O\n0.238722 0.687896 0.786082 O\n0.238722 0.187897 0.286081 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"La",
"Mn",
"Sb",
"O"
],
"chemical_system": "La-Mn-O-Sb-Sr",
"density": 6.067203348744078,
"density_atomic": 0.07318929293577321,
"volume": 546.5280288347878,
"volume_molar": 8.228171797321078,
"formula_full": "Sr4 La4 Mn4 Sb4 O24",
"formula_reduced": "SrLaMnSbO6",
"formula_anonymous": "ABCDE6",
"energy": -311.14225493000004,
"energy_per_atom": -7.778556373250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -287.98225493,
"band_gap": 1.7198000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.872000Z",
"spacegroup": 7
},
{
"id": "mp-1218210",
"created_at": "2022-09-04T14:45:18.325678Z",
"structure_string": "Sr2 La2 Mn2 Sn2 O12\n1.0\n-5.714946 0.000013 0.000207\n0.000208 -0.002167 -5.732302\n0.000019 -8.082469 -0.002990\nSr La Mn Sn O\n2 2 2 2 12\ndirect\n0.476690 0.496429 0.749493 Sr\n0.023313 0.996437 0.249492 Sr\n0.962054 0.009563 0.750626 La\n0.537937 0.509557 0.250609 La\n0.497573 0.999752 0.999259 Mn\n0.002431 0.499739 0.499263 Mn\n0.495902 0.000604 0.499382 Sn\n0.004098 0.500603 0.999380 Sn\n0.210530 0.200723 0.547641 O\n0.728198 0.283783 0.957008 O\n0.768574 0.790425 0.038959 O\n0.280389 0.696354 0.457225 O\n0.771804 0.783781 0.457007 O\n0.289462 0.700722 0.047643 O\n0.219590 0.196368 0.957220 O\n0.731446 0.290443 0.538959 O\n0.020614 0.590786 0.748516 O\n0.531515 0.931573 0.751882 O\n0.968489 0.431571 0.251902 O\n0.479391 0.090786 0.248533 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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],
"chemical_system": "La-Mn-O-Sn-Sr",
"density": 6.223351637676616,
"density_atomic": 0.07553440553528253,
"volume": 264.78000135524854,
"volume_molar": 7.972712192971487,
"formula_full": "Sr2 La2 Mn2 Sn2 O12",
"formula_reduced": "SrLaMnSnO6",
"formula_anonymous": "ABCDE6",
"energy": -154.69347299,
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"energy_above_hull": null,
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"energy_uncorrected": -143.11347299,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.454000Z",
"spacegroup": 7
},
{
"id": "mp-39626",
"created_at": "2022-09-04T14:39:18.122406Z",
"structure_string": "Sr1 La1 Mn1 W1 O6\n1.0\n-2.897476 2.897476 4.049407\n2.897476 -2.897476 4.049407\n2.897476 2.897476 -4.049407\nSr La Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 La\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 W\n0.261269 0.261269 0.000000 O\n0.307606 0.182486 0.517402 O\n0.817514 0.334916 0.125120 O\n0.738731 0.738731 0.000000 O\n0.209796 0.692394 0.874880 O\n0.665084 0.790204 0.482598 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"W",
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],
"chemical_system": "La-Mn-O-Sr-W",
"density": 6.854139805718199,
"density_atomic": 0.07353750394389129,
"volume": 135.9850343524026,
"volume_molar": 8.18921018123604,
"formula_full": "Sr1 La1 Mn1 W1 O6",
"formula_reduced": "SrLaMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -86.89852563,
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"energy_above_hull": null,
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"energy_uncorrected": -76.67052563,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.589000Z",
"spacegroup": 82
},
{
"id": "mp-41918",
"created_at": "2022-09-04T14:42:09.205348Z",
"structure_string": "Sr1 La1 Nb1 Zn1 O6\n1.0\n0.000000 4.045374 4.045374\n4.045374 0.000000 4.045374\n4.045374 4.045374 0.000000\nSr La Nb Zn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Zn\n0.746096 0.253904 0.253904 O\n0.253904 0.253904 0.746096 O\n0.253904 0.746096 0.253904 O\n0.746096 0.253904 0.746096 O\n0.746096 0.746096 0.253904 O\n0.253904 0.746096 0.746096 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"La",
"Nb",
"Zn",
"O"
],
"chemical_system": "La-Nb-O-Sr-Zn",
"density": 6.030331263172587,
"density_atomic": 0.0755255623577495,
"volume": 132.40550202899513,
"volume_molar": 7.9736457061707435,
"formula_full": "Sr1 La1 Nb1 Zn1 O6",
"formula_reduced": "SrLaNbZnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.92832001,
"energy_per_atom": -7.792832000999999,
"energy_above_hull": null,
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"energy_uncorrected": -73.80632001,
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"total_magnetization": 2.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.239000Z",
"spacegroup": 216
},
{
"id": "mp-1218164",
"created_at": "2022-09-04T14:46:05.473143Z",
"structure_string": "Sr1 La1 Nd1 Cu2 O6\n1.0\n-1.936511 1.936511 9.979394\n1.936511 -1.936511 9.979394\n1.936511 1.936511 -9.979394\nSr La Nd Cu O\n1 1 1 2 6\ndirect\n0.820900 0.820900 0.000000 Sr\n0.182177 0.182177 0.000000 La\n0.999410 0.999410 0.000000 Nd\n0.409660 0.409660 0.000000 Cu\n0.588490 0.588490 0.000000 Cu\n0.293079 0.293079 0.000000 O\n0.698974 0.698974 0.000000 O\n0.923457 0.423457 0.500000 O\n0.423457 0.923457 0.500000 O\n0.080198 0.580198 0.500000 O\n0.580198 0.080198 0.500000 O\n",
"nsites": 11,
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"elements": [
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"Nd",
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],
"chemical_system": "Cu-La-Nd-O-Sr",
"density": 6.587582296508892,
"density_atomic": 0.07348328923398062,
"volume": 149.69389795514635,
"volume_molar": 8.195252039990613,
"formula_full": "Sr1 La1 Nd1 Cu2 O6",
"formula_reduced": "SrLaNd(CuO3)2",
"formula_anonymous": "ABCD2E6",
"energy": -78.08210769,
"energy_per_atom": -7.098373426363636,
"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:23.510000Z",
"spacegroup": 107
},
{
"id": "mp-1218178",
"created_at": "2022-09-04T14:47:02.247688Z",
"structure_string": "Sr2 La2 Ni2 O8\n1.0\n2.721920 -6.290273 0.000000\n2.721920 6.290273 0.000000\n0.000000 0.000000 5.458481\nSr La Ni O\n2 2 2 8\ndirect\n0.392832 0.607168 0.750000 Sr\n0.607168 0.392832 0.250000 Sr\n0.886863 0.113137 0.250000 La\n0.113137 0.886863 0.750000 La\n0.250743 0.749257 0.250000 Ni\n0.749257 0.250743 0.750000 Ni\n0.076354 0.923646 0.250000 O\n0.588251 0.411749 0.750000 O\n0.923646 0.076354 0.750000 O\n0.411749 0.588251 0.250000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "La-Ni-O-Sr",
"density": 6.204791057286352,
"density_atomic": 0.07489992554588389,
"volume": 186.9160736538191,
"volume_molar": 8.040249327498758,
"formula_full": "Sr2 La2 Ni2 O8",
"formula_reduced": "SrLaNiO4",
"formula_anonymous": "ABCD4",
"energy": -101.67099278,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:53.183000Z",
"spacegroup": 63
},
{
"id": "mp-1218155",
"created_at": "2022-09-04T14:43:38.330696Z",
"structure_string": "Sr1 La1 Ni1 O4\n1.0\n-1.932012 1.932012 6.236601\n1.932012 -1.932012 6.236601\n1.932012 1.932012 -6.236601\nSr La Ni O\n1 1 1 4\ndirect\n0.360131 0.360131 0.000000 Sr\n0.639448 0.639448 0.000000 La\n0.996774 0.996774 0.000000 Ni\n0.163223 0.163223 0.000000 O\n0.828714 0.828714 0.000000 O\n0.505856 0.005856 0.500000 O\n0.005856 0.505856 0.500000 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Sr",
"La",
"Ni",
"O"
],
"chemical_system": "La-Ni-O-Sr",
"density": 6.227535688406763,
"density_atomic": 0.0751744829261017,
"volume": 93.11670300254897,
"volume_molar": 8.010884179835209,
"formula_full": "Sr1 La1 Ni1 O4",
"formula_reduced": "SrLaNiO4",
"formula_anonymous": "ABCD4",
"energy": -50.87963697,
"energy_per_atom": -7.2685195671428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.59063697,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0062642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.399000Z",
"spacegroup": 107
},
{
"id": "mp-694873",
"created_at": "2022-09-04T14:47:30.818965Z",
"structure_string": "Sr2 La2 Ni2 Ru2 O12\n1.0\n5.674505 0.000000 0.000000\n0.000000 5.589164 0.000000\n0.000000 5.586145 7.906435\nSr La Ni Ru O\n2 2 2 2 12\ndirect\n0.210689 0.757302 0.250008 Sr\n0.789311 0.757302 0.750008 Sr\n0.702657 0.237631 0.251880 La\n0.297343 0.237631 0.751880 La\n0.247899 0.999324 0.500273 Ni\n0.752101 0.999324 0.000273 Ni\n0.247574 0.499774 0.000102 Ru\n0.752426 0.499774 0.500102 Ru\n0.233957 0.659300 0.755796 O\n0.047662 0.827458 0.957850 O\n0.036420 0.257829 0.543489 O\n0.963580 0.257829 0.043489 O\n0.952338 0.827458 0.457850 O\n0.766043 0.659300 0.255796 O\n0.729392 0.323686 0.744260 O\n0.539381 0.186882 0.536253 O\n0.523445 0.750814 0.960088 O\n0.476555 0.750814 0.460088 O\n0.460619 0.186882 0.036253 O\n0.270608 0.323686 0.244260 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ni",
"Ru",
"O"
],
"chemical_system": "La-Ni-O-Ru-Sr",
"density": 6.387450535917764,
"density_atomic": 0.0797580366452562,
"volume": 250.7584293850537,
"volume_molar": 7.550512792566567,
"formula_full": "Sr2 La2 Ni2 Ru2 O12",
"formula_reduced": "SrLaNiRuO6",
"formula_anonymous": "ABCDE6",
"energy": -151.29962229999998,
"energy_per_atom": -7.564981114999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.9736223,
"band_gap": 0.2865000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9857236,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.827000Z",
"spacegroup": 7
}
]
}