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=-band_gap&page=12126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12124",
"results": [
{
"id": "mp-1018644",
"created_at": "2022-09-04T14:45:32.877161Z",
"structure_string": "Y1 B1 Pt3\n1.0\n4.344528 0.000000 0.000000\n0.000000 4.344528 0.000000\n0.000000 0.000000 4.344528\nY B Pt\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Y",
"B",
"Pt"
],
"chemical_system": "B-Pt-Y",
"density": 13.870500028013893,
"density_atomic": 0.060973651290237386,
"volume": 82.00263382948431,
"volume_molar": 9.876628072237848,
"formula_full": "Y1 B1 Pt3",
"formula_reduced": "YBPt3",
"formula_anonymous": "ABC3",
"energy": -35.01889005,
"energy_per_atom": -7.00377801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.01889005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.72e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.281000Z",
"spacegroup": 221
},
{
"id": "mp-1228796",
"created_at": "2022-09-04T14:45:32.925766Z",
"structure_string": "Ba6 Gd2 Ir2 Ru2 O18\n1.0\n2.988382 -5.176030 0.000000\n2.988382 5.176030 0.000000\n0.000000 0.000000 14.826601\nBa Gd Ir Ru O\n6 2 2 2 18\ndirect\n0.666667 0.333333 0.403182 Ba\n0.333333 0.666667 0.597645 Ba\n0.333333 0.666667 0.903182 Ba\n0.666667 0.333333 0.097645 Ba\n0.000000 0.000000 0.749913 Ba\n0.000000 0.000000 0.249913 Ba\n0.000000 0.000000 0.501152 Gd\n0.000000 0.000000 0.001152 Gd\n0.666667 0.333333 0.665257 Ir\n0.333333 0.666667 0.165257 Ir\n0.333333 0.666667 0.335971 Ru\n0.666667 0.333333 0.835971 Ru\n0.510267 0.020534 0.750556 O\n0.510267 0.489733 0.750556 O\n0.979466 0.489733 0.750556 O\n0.489733 0.979466 0.250556 O\n0.489733 0.510267 0.250556 O\n0.020534 0.510267 0.250556 O\n0.823341 0.646682 0.909907 O\n0.823341 0.176659 0.909907 O\n0.353318 0.176659 0.909907 O\n0.176307 0.352613 0.088407 O\n0.176307 0.823693 0.088407 O\n0.647387 0.823693 0.088407 O\n0.176659 0.353318 0.409907 O\n0.176659 0.823341 0.409907 O\n0.646682 0.823341 0.409907 O\n0.823693 0.647387 0.588407 O\n0.823693 0.176307 0.588407 O\n0.352613 0.176307 0.588407 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Gd",
"Ir",
"Ru",
"O"
],
"chemical_system": "Ba-Gd-Ir-O-Ru",
"density": 7.287755877649851,
"density_atomic": 0.0654058752988658,
"volume": 458.6743906861259,
"volume_molar": 9.207339145730277,
"formula_full": "Ba6 Gd2 Ir2 Ru2 O18",
"formula_reduced": "Ba3GdIrRuO9",
"formula_anonymous": "ABCD3E9",
"energy": -241.73844335,
"energy_per_atom": -8.057948111666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.37244335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.869709,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.633000Z",
"spacegroup": 186
},
{
"id": "mp-1038862",
"created_at": "2022-09-04T14:45:33.189727Z",
"structure_string": "Ca3 Mg3\n1.0\n1.822276 -3.156275 0.000000\n1.822276 3.156275 0.000000\n0.000000 0.000000 17.054413\nCa Mg\n3 3\ndirect\n0.333333 0.666667 0.842165 Ca\n0.000000 0.000000 0.653040 Ca\n0.333333 0.666667 0.171761 Ca\n0.000000 0.000000 0.006691 Mg\n0.333333 0.666667 0.487797 Mg\n0.000000 0.000000 0.338547 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.6348796915770918,
"density_atomic": 0.030584084717223552,
"volume": 196.18046626129947,
"volume_molar": 19.69043970313294,
"formula_full": "Ca3 Mg3",
"formula_reduced": "CaMg",
"formula_anonymous": "AB",
"energy": -10.30955951,
"energy_per_atom": -1.7182599183333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.30955951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1724033,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.844000Z",
"spacegroup": 156
},
{
"id": "mp-754726",
"created_at": "2022-09-04T14:45:33.192501Z",
"structure_string": "Fe4 O4 F4\n1.0\n3.370897 -3.373343 0.000000\n3.370897 3.373343 0.000000\n0.000000 0.000000 6.152385\nFe O F\n4 4 4\ndirect\n0.056116 0.985781 0.750000 Fe\n0.985781 0.056116 0.250000 Fe\n0.481595 0.481595 0.500000 Fe\n0.481595 0.481595 0.000000 Fe\n0.192698 0.192698 0.500000 O\n0.192698 0.192698 0.000000 O\n0.681398 0.322510 0.250000 O\n0.322510 0.681398 0.750000 O\n0.704976 0.290489 0.750000 F\n0.290489 0.704976 0.250000 F\n0.805070 0.805070 0.500000 F\n0.805070 0.805070 0.000000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.31241085641962,
"density_atomic": 0.08576335478368119,
"volume": 139.91989970853294,
"volume_molar": 7.021811093082237,
"formula_full": "Fe4 O4 F4",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -85.80335808000001,
"energy_per_atom": -7.1502798400000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.18335808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0029075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.490000Z",
"spacegroup": 40
},
{
"id": "mp-1214034",
"created_at": "2022-09-04T14:45:32.706072Z",
"structure_string": "Ca6 Fe4 Br4 O10\n1.0\n-3.915877 3.915912 -0.004934\n-3.915873 -3.915908 -0.000017\n-1.950059 1.950134 13.144997\nCa Fe Br O\n6 4 4 10\ndirect\n0.499993 0.000000 0.999983 Ca\n0.000012 0.500007 0.000008 Ca\n0.135660 0.499996 0.728298 Ca\n0.635660 0.999993 0.728295 Ca\n0.364337 0.999998 0.271710 Ca\n0.864342 0.500012 0.271706 Ca\n0.427002 0.500011 0.145450 Fe\n0.073001 0.999999 0.854537 Fe\n0.927030 0.999997 0.145422 Fe\n0.572989 0.499993 0.854551 Fe\n0.312529 0.499998 0.378967 Br\n0.812525 0.000004 0.378972 Br\n0.187471 0.999999 0.621056 Br\n0.687469 0.499991 0.621067 Br\n0.499997 0.500013 0.999957 O\n0.000002 0.999985 0.000029 O\n0.667410 0.249783 0.164288 O\n0.167385 0.749785 0.164298 O\n0.832588 0.250217 0.835711 O\n0.332604 0.750221 0.835702 O\n0.167394 0.250220 0.164294 O\n0.667394 0.750230 0.164294 O\n0.332603 0.249773 0.835704 O\n0.832604 0.749774 0.835701 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Br",
"O"
],
"chemical_system": "Br-Ca-Fe-O",
"density": 3.8854246202056335,
"density_atomic": 0.05952207470814959,
"volume": 403.21175156742294,
"volume_molar": 10.117491350104881,
"formula_full": "Ca6 Fe4 Br4 O10",
"formula_reduced": "Ca3Fe2Br2O5",
"formula_anonymous": "A2B2C3D5",
"energy": -160.10878091,
"energy_per_atom": -6.671199204583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.07878091,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.723000Z",
"spacegroup": 139
},
{
"id": "mp-651409",
"created_at": "2022-09-04T14:45:33.445191Z",
"structure_string": "Hf6 Te12 Cl72\n1.0\n12.142209 -0.099390 23.810510\n5.642538 10.751972 23.810510\n-0.165934 -0.099390 26.727255\nHf Te Cl\n6 12 72\ndirect\n0.750000 0.750000 0.750000 Hf\n0.358301 0.358301 0.358301 Hf\n0.641699 0.641699 0.641699 Hf\n0.858301 0.858301 0.858301 Hf\n0.141699 0.141699 0.141699 Hf\n0.250000 0.250000 0.250000 Hf\n0.286060 0.959624 0.608213 Te\n0.608213 0.286060 0.959624 Te\n0.040376 0.391787 0.713940 Te\n0.891787 0.540376 0.213940 Te\n0.391787 0.713940 0.040376 Te\n0.108213 0.459624 0.786060 Te\n0.786060 0.108213 0.459624 Te\n0.459624 0.786060 0.108213 Te\n0.959624 0.608213 0.286060 Te\n0.540376 0.213940 0.891787 Te\n0.713940 0.040376 0.391787 Te\n0.213940 0.891787 0.540376 Te\n0.033636 0.482976 0.068274 Cl\n0.775155 0.478308 0.716238 Cl\n0.244470 0.444299 0.608718 Cl\n0.671184 0.443883 0.729496 Cl\n0.255530 0.891282 0.055701 Cl\n0.828816 0.770504 0.056117 Cl\n0.533636 0.568274 -0.017024 Cl\n0.025113 0.247978 0.803122 Cl\n0.943883 0.171184 0.229496 Cl\n0.665317 -0.048496 0.688074 Cl\n-0.033636 0.517024 0.931726 Cl\n0.931726 -0.033636 0.517024 Cl\n0.474887 0.696878 0.252022 Cl\n0.548496 0.834683 0.811926 Cl\n0.021692 0.724845 0.783762 Cl\n0.391282 0.755530 0.555701 Cl\n0.752022 0.196878 0.974887 Cl\n0.478308 0.716238 0.775155 Cl\n0.556117 0.270504 0.328816 Cl\n0.068274 0.033636 0.482976 Cl\n0.334683 0.048496 0.311926 Cl\n0.252022 0.474887 0.696878 Cl\n0.466364 0.431726 0.017024 Cl\n0.283762 0.224845 0.521692 Cl\n0.048496 0.311926 0.334683 Cl\n0.803122 0.025113 0.247978 Cl\n0.724845 0.783762 0.021692 Cl\n0.744470 0.108718 0.944299 Cl\n0.108718 0.944299 0.744470 Cl\n0.696878 0.252022 0.474887 Cl\n-0.048496 0.688074 0.665317 Cl\n0.482976 0.068274 0.033636 Cl\n-0.017024 0.533636 0.568274 Cl\n0.055701 0.255530 0.891282 Cl\n0.311926 0.334683 0.048496 Cl\n0.188074 0.451504 0.165317 Cl\n0.521692 0.283762 0.224845 Cl\n0.017024 0.466364 0.431726 Cl\n0.811926 0.548496 0.834683 Cl\n0.783762 0.021692 0.724845 Cl\n0.978308 0.275155 0.216238 Cl\n0.247978 0.803122 0.025113 Cl\n0.303122 0.747978 0.525113 Cl\n0.196878 0.974887 0.752022 Cl\n0.770504 0.056117 0.828816 Cl\n0.944299 0.744470 0.108718 Cl\n0.056117 0.828816 0.770504 Cl\n0.431726 0.017024 0.466364 Cl\n0.517024 0.931726 -0.033636 Cl\n0.270504 0.328816 0.556117 Cl\n0.328816 0.556117 0.270504 Cl\n0.688074 0.665317 -0.048496 Cl\n0.608718 0.244470 0.444299 Cl\n0.729496 0.671184 0.443883 Cl\n0.568274 -0.017024 0.533636 Cl\n0.974887 0.752022 0.196878 Cl\n0.444299 0.608718 0.244470 Cl\n0.834683 0.811926 0.548496 Cl\n0.755530 0.555701 0.391282 Cl\n0.443883 0.729496 0.671184 Cl\n0.224845 0.521692 0.283762 Cl\n0.275155 0.216238 0.978308 Cl\n0.171184 0.229496 0.943883 Cl\n0.216238 0.978308 0.275155 Cl\n0.525113 0.303122 0.747978 Cl\n0.747978 0.525113 0.303122 Cl\n0.229496 0.943883 0.171184 Cl\n0.891282 0.055701 0.255530 Cl\n0.451504 0.165317 0.188074 Cl\n0.555701 0.391282 0.755530 Cl\n0.165317 0.188074 0.451504 Cl\n0.716238 0.775155 0.478308 Cl\n",
"nsites": 90,
"nelements": 3,
"elements": [
"Hf",
"Te",
"Cl"
],
"chemical_system": "Cl-Hf-Te",
"density": 2.4026755607365677,
"density_atomic": 0.02526273870020429,
"volume": 3562.559113959889,
"volume_molar": 23.838036055652594,
"formula_full": "Hf6 Te12 Cl72",
"formula_reduced": "Hf(TeCl6)2",
"formula_anonymous": "AB2C12",
"energy": -354.60420334,
"energy_per_atom": -3.940046703777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.39620334,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.575951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.729000Z",
"spacegroup": 167
},
{
"id": "mp-558256",
"created_at": "2022-09-04T14:45:33.452090Z",
"structure_string": "Li3 Ti4 O8\n1.0\n5.802242 0.000000 0.000000\n0.000000 4.938679 0.000000\n0.000000 0.072849 4.985630\nLi Ti O\n3 4 8\ndirect\n0.070124 0.000000 0.500000 Li\n0.743369 0.500000 0.000000 Li\n0.236513 0.500000 0.000000 Li\n0.758821 0.500000 0.500000 Ti\n0.514558 0.000000 0.000000 Ti\n0.284741 0.500000 0.500000 Ti\n0.007161 0.000000 0.000000 Ti\n0.768138 0.813327 0.219896 O\n0.258803 0.816185 0.222745 O\n0.018509 0.317923 0.274373 O\n0.768138 0.186673 0.780104 O\n0.258803 0.183815 0.777255 O\n0.516407 0.325694 0.259327 O\n0.516407 0.674306 0.740673 O\n0.018509 0.682077 0.725627 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.955184544192477,
"density_atomic": 0.10499402296567459,
"volume": 142.86527533956775,
"volume_molar": 5.735698652073558,
"formula_full": "Li3 Ti4 O8",
"formula_reduced": "Li3Ti4O8",
"formula_anonymous": "A3B4C8",
"energy": -121.54537402999998,
"energy_per_atom": -8.103024935333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.04937403,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9926273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.180000Z",
"spacegroup": 3
},
{
"id": "mp-9544",
"created_at": "2022-09-04T14:45:33.463015Z",
"structure_string": "Er8 C12\n1.0\n-4.071527 4.071527 4.071527\n4.071527 -4.071527 4.071527\n4.071527 4.071527 -4.071527\nEr C\n8 12\ndirect\n0.500000 0.000000 0.600787 Er\n0.100787 0.500000 0.000000 Er\n0.399213 0.399213 0.399213 Er\n0.000000 0.100787 0.500000 Er\n0.899213 0.899213 0.899213 Er\n0.000000 0.600787 0.500000 Er\n0.600787 0.500000 0.000000 Er\n0.500000 0.000000 0.100787 Er\n0.792604 0.250000 0.042604 C\n0.957396 0.250000 0.207396 C\n0.750000 0.292604 0.542604 C\n0.207396 0.957396 0.250000 C\n0.250000 0.207396 0.957396 C\n0.292604 0.542604 0.750000 C\n0.707396 0.750000 0.457396 C\n0.042604 0.792604 0.250000 C\n0.542604 0.750000 0.292604 C\n0.750000 0.457396 0.707396 C\n0.250000 0.042604 0.792604 C\n0.457396 0.707396 0.750000 C\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Er",
"C"
],
"chemical_system": "C-Er",
"density": 9.11641474508013,
"density_atomic": 0.07407950077517783,
"volume": 269.9802211234865,
"volume_molar": 8.129294470107805,
"formula_full": "Er8 C12",
"formula_reduced": "Er2C3",
"formula_anonymous": "A2B3",
"energy": -152.6737309,
"energy_per_atom": -7.633686545000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.6737309,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166853,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.827000Z",
"spacegroup": 220
},
{
"id": "mp-1028039",
"created_at": "2022-09-04T14:45:33.474427Z",
"structure_string": "Mg14 Zn1 Co1\n1.0\n6.265123 -0.034762 0.000000\n-3.162666 5.477897 0.000000\n0.000000 0.000000 9.768272\nMg Zn Co\n14 1 1\ndirect\n0.172787 0.336393 0.625000 Mg\n0.171260 0.835630 0.625000 Mg\n0.699963 0.351423 0.125000 Mg\n0.663056 0.334045 0.625000 Mg\n0.699963 0.848540 0.125000 Mg\n0.663056 0.829010 0.625000 Mg\n0.320258 0.152578 0.347660 Mg\n0.320258 0.152578 0.902340 Mg\n0.320258 0.667681 0.347660 Mg\n0.320258 0.667681 0.902340 Mg\n0.831596 0.165799 0.376918 Mg\n0.831596 0.165799 0.873082 Mg\n0.840340 0.670171 0.367430 Mg\n0.840340 0.670171 0.882570 Mg\n0.156885 0.328442 0.125000 Zn\n0.148126 0.824063 0.125000 Co\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zn",
"Co"
],
"chemical_system": "Co-Mg-Zn",
"density": 2.3087236807392504,
"density_atomic": 0.04787979010722886,
"volume": 334.17022013186164,
"volume_molar": 12.577625646464103,
"formula_full": "Mg14 Zn1 Co1",
"formula_reduced": "Mg14ZnCo",
"formula_anonymous": "ABC14",
"energy": -29.82523301,
"energy_per_atom": -1.864077063125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.82523301,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161558,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.543000Z",
"spacegroup": 38
},
{
"id": "mp-1016616",
"created_at": "2022-09-04T14:45:32.714993Z",
"structure_string": "Mg12 Cr2 Sb2\n1.0\n5.164354 0.000000 0.000000\n0.000000 6.217648 0.000000\n0.000000 0.000000 10.877643\nMg Cr Sb\n12 2 2\ndirect\n0.500000 0.249347 0.416488 Mg\n0.500000 0.750653 0.416488 Mg\n0.000000 0.758021 0.083045 Mg\n0.000000 0.241979 0.083045 Mg\n0.000000 0.000000 0.330658 Mg\n0.000000 0.500000 0.335601 Mg\n0.500000 0.749347 0.916488 Mg\n0.500000 0.250653 0.916488 Mg\n0.000000 0.258021 0.583045 Mg\n0.000000 0.741979 0.583045 Mg\n0.000000 0.500000 0.830658 Mg\n0.000000 0.000000 0.835601 Mg\n0.500000 0.000000 0.167058 Cr\n0.500000 0.500000 0.667058 Cr\n0.500000 0.500000 0.167612 Sb\n0.500000 0.000000 0.667612 Sb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cr",
"Sb"
],
"chemical_system": "Cr-Mg-Sb",
"density": 3.0387154778525534,
"density_atomic": 0.04580818087781085,
"volume": 349.2825886860372,
"volume_molar": 13.146430713028122,
"formula_full": "Mg12 Cr2 Sb2",
"formula_reduced": "Mg6CrSb",
"formula_anonymous": "ABC6",
"energy": -46.15481855,
"energy_per_atom": -2.884676159375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.77081855,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.118996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.440000Z",
"spacegroup": 38
},
{
"id": "mp-1301679",
"created_at": "2022-09-04T14:45:33.389080Z",
"structure_string": "Sr2 La4 Co6 O18\n1.0\n3.842798 -0.002080 3.843826\n0.004824 3.910657 3.836871\n-7.718071 -7.882981 7.723689\nSr La Co O\n2 4 6 18\ndirect\n0.330826 0.333023 0.416862 Sr\n0.334830 0.333954 0.916487 Sr\n0.668582 0.664703 0.085843 La\n0.667853 0.662681 0.585686 La\n0.999611 0.003132 0.248671 La\n0.999701 0.001428 0.748093 La\n0.334094 0.332094 0.666663 Co\n0.668261 0.667170 0.836373 Co\n0.997247 0.999473 0.497468 Co\n0.334578 0.333590 0.166534 Co\n0.663666 0.667040 0.336151 Co\n0.002055 0.000950 0.997422 Co\n0.823777 0.829293 0.413908 O\n0.838222 0.839629 0.920047 O\n0.826153 0.333028 0.416594 O\n0.835811 0.337464 0.918349 O\n0.319075 0.836117 0.418982 O\n0.338821 0.833687 0.910847 O\n0.180101 0.151562 0.085026 O\n0.161049 0.167729 0.592109 O\n0.490687 0.514538 0.247480 O\n0.508796 0.495164 0.740828 O\n0.491542 0.008900 0.245239 O\n0.500377 0.005982 0.744192 O\n0.177884 0.658846 0.087947 O\n0.168539 0.657979 0.588711 O\n0.994096 0.499335 0.240046 O\n0.995694 0.511494 0.747750 O\n0.675665 0.167236 0.093709 O\n0.672410 0.152779 0.585983 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Sr",
"La",
"Co",
"O"
],
"chemical_system": "Co-La-O-Sr",
"density": 6.544500738133669,
"density_atomic": 0.08614936241787587,
"volume": 348.23240890027813,
"volume_molar": 6.990348611971173,
"formula_full": "Sr2 La4 Co6 O18",
"formula_reduced": "SrLa2(CoO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -226.8745358,
"energy_per_atom": -7.562484526666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.6805358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.05086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.438000Z",
"spacegroup": 15
},
{
"id": "mp-3618",
"created_at": "2022-09-04T14:45:33.568803Z",
"structure_string": "Sc4 Fe2 Si4\n1.0\n1.991679 4.940344 0.000000\n-1.991679 4.940344 0.000000\n0.000000 4.496920 8.262385\nSc Fe Si\n4 2 4\ndirect\n0.814957 0.814957 0.107952 Sc\n0.000774 0.000774 0.327797 Sc\n0.185043 0.185043 0.892048 Sc\n0.999226 0.999226 0.672203 Sc\n0.729377 0.729377 0.626643 Fe\n0.270623 0.270623 0.373357 Fe\n0.493115 0.493115 0.873974 Si\n0.353555 0.353555 0.565128 Si\n0.506885 0.506885 0.126026 Si\n0.646445 0.646445 0.434872 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 4.124423953554497,
"density_atomic": 0.06150183050257679,
"volume": 162.59678644168196,
"volume_molar": 9.791807350754684,
"formula_full": "Sc4 Fe2 Si4",
"formula_reduced": "Sc2FeSi2",
"formula_anonymous": "AB2C2",
"energy": -71.43697753,
"energy_per_atom": -7.143697753,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.72097753,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0130297,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.461000Z",
"spacegroup": 12
}
]
}