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=-is_magnetic&page=11",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=9",
"results": [
{
"id": "mp-1345396",
"created_at": "2022-09-04T14:39:22.493772Z",
"structure_string": "Ca4 Sn2 Ir2 O12\n1.0\n5.699325 0.000000 0.000000\n0.000000 5.505002 0.000000\n0.000000 5.439124 7.895690\nCa Sn Ir O\n4 2 2 12\ndirect\n0.557816 0.734904 0.749884 Ca\n0.057816 0.265096 0.750116 Ca\n0.942184 0.734904 0.249884 Ca\n0.442184 0.265096 0.250116 Ca\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.037740 0.149040 0.245510 O\n0.303989 0.746505 0.554403 O\n0.298953 0.364936 0.944824 O\n0.798953 0.635064 0.555176 O\n0.803989 0.253495 0.945597 O\n0.537740 0.850960 0.254490 O\n0.462260 0.149040 0.745510 O\n0.196011 0.746505 0.054403 O\n0.201047 0.364936 0.444824 O\n0.696011 0.253495 0.445597 O\n0.701047 0.635064 0.055176 O\n0.962260 0.850960 0.754490 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Sn",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O-Sn",
"density": 6.529920030291739,
"density_atomic": 0.08073447078145757,
"volume": 247.72565926812808,
"volume_molar": 7.45919394988233,
"formula_full": "Ca4 Sn2 Ir2 O12",
"formula_reduced": "Ca2SnIrO6",
"formula_anonymous": "ABC2D6",
"energy": -139.73025199,
"energy_per_atom": -6.9865125995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.48625199,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7771096,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.975000Z",
"spacegroup": 14
},
{
"id": "mp-1176070",
"created_at": "2022-09-04T14:39:22.766428Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.972314 0.000000 0.000000\n-1.603565 5.617556 0.000000\n-1.193825 -0.477395 10.349810\nLi Mn Co O\n9 2 5 16\ndirect\n0.009345 0.253754 0.258153 Li\n0.495142 0.873657 0.622714 Li\n0.993315 0.994442 0.504072 Li\n0.493426 0.624260 0.870858 Li\n0.996907 0.747427 0.738566 Li\n0.508279 0.379174 0.133559 Li\n0.996137 0.500380 0.000477 Li\n0.503341 0.126172 0.370597 Li\n0.000787 0.501597 0.501836 Li\n0.998960 0.998697 0.001417 Mn\n0.992964 0.246197 0.746229 Mn\n0.511086 0.625615 0.384351 Co\n0.502418 0.876092 0.126637 Co\n0.492504 0.123420 0.870089 Co\n0.009309 0.751037 0.252751 Co\n0.499499 0.381581 0.617252 Co\n0.746803 0.164748 0.064779 O\n0.270946 0.794570 0.425413 O\n0.760679 0.917210 0.315326 O\n0.245149 0.530990 0.693603 O\n0.733870 0.680281 0.560530 O\n0.228202 0.290235 0.920784 O\n0.743010 0.411147 0.813775 O\n0.265331 0.051716 0.185003 O\n0.281621 0.333790 0.440513 O\n0.744500 0.960681 0.811041 O\n0.233968 0.071118 0.687260 O\n0.749976 0.704832 0.067519 O\n0.254086 0.838477 0.935669 O\n0.732616 0.459428 0.315617 O\n0.245746 0.585071 0.180481 O\n0.760079 0.202200 0.583136 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.152885341864754,
"density_atomic": 0.1106908300828649,
"volume": 289.0935046384989,
"volume_molar": 5.440505555421105,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.74367142,
"energy_per_atom": -6.491989731875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.22567142,
"band_gap": 0.0849999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999886,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.047000Z",
"spacegroup": 1
},
{
"id": "mp-1042703",
"created_at": "2022-09-04T14:39:22.525131Z",
"structure_string": "Ca1 Cu3 Sb4 O12\n1.0\n-3.913976 3.913976 3.913976\n3.913976 -3.913976 3.913976\n3.913976 3.913976 -3.913976\nCa Cu Sb O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Sb\n0.000000 0.500000 0.000000 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.300819 0.825181 0.126000 O\n0.699181 0.174819 0.874000 O\n0.699181 0.825181 0.524362 O\n0.874000 0.699181 0.174819 O\n0.825181 0.126000 0.300819 O\n0.174819 0.475638 0.300819 O\n0.475638 0.300819 0.174819 O\n0.174819 0.874000 0.699181 O\n0.300819 0.174819 0.475638 O\n0.126000 0.300819 0.825181 O\n0.825181 0.524362 0.699181 O\n0.524362 0.699181 0.825181 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Sb",
"O"
],
"chemical_system": "Ca-Cu-O-Sb",
"density": 6.298775399893222,
"density_atomic": 0.08339029869979668,
"volume": 239.83605181700548,
"volume_molar": 7.221632316823304,
"formula_full": "Ca1 Cu3 Sb4 O12",
"formula_reduced": "CaCu3(SbO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -123.44648131,
"energy_per_atom": -6.1723240655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.20248131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6624776,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.211000Z",
"spacegroup": 204
},
{
"id": "mp-1203055",
"created_at": "2022-09-04T14:39:22.131285Z",
"structure_string": "Ho4 Cu8 Br26 N6\n1.0\n11.022618 0.000000 0.000000\n0.000000 11.022618 0.000000\n0.000000 0.000000 11.022618\nHo Cu Br N\n4 8 26 6\ndirect\n0.750000 0.750000 0.750000 Ho\n0.250000 0.750000 0.250000 Ho\n0.250000 0.250000 0.750000 Ho\n0.750000 0.250000 0.250000 Ho\n0.630725 0.369275 0.630725 Cu\n0.369275 0.369275 0.369275 Cu\n0.369275 0.630725 0.630725 Cu\n0.630725 0.630725 0.369275 Cu\n0.869275 0.130725 0.869275 Cu\n0.130725 0.130725 0.130725 Cu\n0.130725 0.869275 0.869275 Cu\n0.869275 0.869275 0.130725 Cu\n0.777884 0.725294 0.499618 Br\n0.222116 0.725294 0.500382 Br\n0.222116 0.274706 0.499618 Br\n0.777884 0.274706 0.500382 Br\n0.499618 0.777884 0.725294 Br\n0.500382 0.222116 0.725294 Br\n0.499618 0.222116 0.274706 Br\n0.500382 0.777884 0.274706 Br\n0.725294 0.499618 0.777884 Br\n0.725294 0.500382 0.222116 Br\n0.274706 0.499618 0.222116 Br\n0.274706 0.500382 0.777884 Br\n0.722116 0.774706 0.000382 Br\n0.277884 0.774706 0.999618 Br\n0.277884 0.225294 0.000382 Br\n0.722116 0.225294 0.999618 Br\n0.000382 0.722116 0.774706 Br\n0.999618 0.277884 0.774706 Br\n0.000382 0.277884 0.225294 Br\n0.999618 0.722116 0.225294 Br\n0.774706 0.000382 0.722116 Br\n0.774706 0.999618 0.277884 Br\n0.225294 0.000382 0.277884 Br\n0.225294 0.999618 0.722116 Br\n0.500000 0.500000 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.000000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ho",
"Cu",
"Br",
"N"
],
"chemical_system": "Br-Cu-Ho-N",
"density": 4.128490190031553,
"density_atomic": 0.032854768105185166,
"volume": 1339.2272275102707,
"volume_molar": 18.329579258389533,
"formula_full": "Ho4 Cu8 Br26 N6",
"formula_reduced": "Ho2Cu4Br13N3",
"formula_anonymous": "A2B3C4D13",
"energy": -163.07987401,
"energy_per_atom": -3.7063607729545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.02987401,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9999999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.276000Z",
"spacegroup": 201
},
{
"id": "mp-1224937",
"created_at": "2022-09-04T14:39:23.971466Z",
"structure_string": "Gd1 Y1 Co4\n1.0\n0.000000 3.660333 3.660333\n3.660333 0.000000 3.660333\n3.660333 3.660333 0.000000\nGd Y Co\n1 1 4\ndirect\n0.500000 0.500000 0.500000 Gd\n0.250000 0.250000 0.250000 Y\n0.874993 0.874993 0.375021 Co\n0.874993 0.375021 0.874993 Co\n0.375021 0.874993 0.874993 Co\n0.874993 0.874993 0.874993 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Y",
"Co"
],
"chemical_system": "Co-Gd-Y",
"density": 8.158381115832126,
"density_atomic": 0.061172955423636606,
"volume": 98.0825588439963,
"volume_molar": 9.844449590992143,
"formula_full": "Gd1 Y1 Co4",
"formula_reduced": "GdYCo4",
"formula_anonymous": "ABC4",
"energy": -49.84059497,
"energy_per_atom": -8.306765828333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.84059497,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.7588672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.015000Z",
"spacegroup": 216
},
{
"id": "mp-861059",
"created_at": "2022-09-04T14:39:22.791048Z",
"structure_string": "Li8 Mn8 P8 O32\n1.0\n5.178184 0.000000 0.000000\n0.000000 8.891238 0.000000\n0.000000 0.907791 15.624255\nLi Mn P O\n8 8 8 32\ndirect\n0.755679 0.796355 0.002504 Li\n0.732469 0.625344 0.761476 Li\n0.232469 0.374656 0.738524 Li\n0.255679 0.203645 0.497496 Li\n0.744321 0.796355 0.502504 Li\n0.767531 0.625344 0.261476 Li\n0.267531 0.374656 0.238524 Li\n0.244321 0.203645 0.997496 Li\n0.733069 0.421626 0.920539 Mn\n0.260384 0.910613 0.850155 Mn\n0.760384 0.089387 0.649845 Mn\n0.233069 0.578374 0.579461 Mn\n0.766931 0.421626 0.420539 Mn\n0.239616 0.910613 0.350155 Mn\n0.739616 0.089387 0.149845 Mn\n0.266931 0.578374 0.079461 Mn\n0.218842 0.564408 0.887836 P\n0.754742 0.092185 0.871558 P\n0.254742 0.907815 0.628442 P\n0.718842 0.435592 0.612164 P\n0.281158 0.564408 0.387836 P\n0.745258 0.092185 0.371558 P\n0.245258 0.907815 0.128442 P\n0.781158 0.435592 0.112164 P\n0.241401 0.451594 0.968672 O\n0.607679 0.204906 0.926995 O\n0.105811 0.715587 0.912479 O\n0.494519 0.582401 0.850369 O\n0.031138 0.488972 0.824298 O\n0.047838 0.092099 0.895777 O\n0.642715 0.930715 0.890932 O\n0.714888 0.141944 0.775670 O\n0.214888 0.858056 0.724330 O\n0.142715 0.069285 0.609068 O\n0.547838 0.907901 0.604223 O\n0.531138 0.511028 0.675702 O\n0.994519 0.417599 0.649631 O\n0.605811 0.284413 0.587521 O\n0.107679 0.795094 0.573005 O\n0.741401 0.548406 0.531328 O\n0.258599 0.451594 0.468672 O\n0.892321 0.204906 0.426995 O\n0.394189 0.715587 0.412479 O\n0.005481 0.582401 0.350369 O\n0.468862 0.488972 0.324298 O\n0.452162 0.092099 0.395777 O\n0.857285 0.930715 0.390932 O\n0.785112 0.141944 0.275670 O\n0.285112 0.858056 0.224330 O\n0.357285 0.069285 0.109068 O\n0.952162 0.907901 0.104223 O\n0.968862 0.511028 0.175702 O\n0.505481 0.417599 0.149631 O\n0.894189 0.284413 0.087521 O\n0.392321 0.795094 0.073005 O\n0.758599 0.548406 0.031328 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.896581162804434,
"density_atomic": 0.0778482751647603,
"volume": 719.3479865993179,
"volume_molar": 7.73574076914944,
"formula_full": "Li8 Mn8 P8 O32",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -433.0402961900001,
"energy_per_atom": -7.732862431964287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.71229619,
"band_gap": 3.538,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.1475384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.003000Z",
"spacegroup": 14
},
{
"id": "mp-1037189",
"created_at": "2022-09-04T14:39:22.433554Z",
"structure_string": "Mg30 Co1 Ni1 O32\n1.0\n8.507031 0.000000 0.000000\n0.000000 8.507031 0.000000\n0.000000 0.000000 8.526775\nMg Co Ni O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.248333 0.250383 Mg\n0.000000 0.248333 0.749617 Mg\n0.000000 0.751667 0.250383 Mg\n0.000000 0.751667 0.749617 Mg\n0.500000 0.249600 0.250265 Mg\n0.500000 0.249600 0.749735 Mg\n0.500000 0.750400 0.250265 Mg\n0.500000 0.750400 0.749735 Mg\n0.248333 0.000000 0.250383 Mg\n0.248333 0.000000 0.749617 Mg\n0.249600 0.500000 0.250265 Mg\n0.249600 0.500000 0.749735 Mg\n0.751667 0.000000 0.250383 Mg\n0.751667 0.000000 0.749617 Mg\n0.750400 0.500000 0.250265 Mg\n0.750400 0.500000 0.749735 Mg\n0.249942 0.249942 0.000000 Mg\n0.249288 0.249288 0.500000 Mg\n0.249942 0.750058 0.000000 Mg\n0.249288 0.750712 0.500000 Mg\n0.750058 0.249942 0.000000 Mg\n0.750712 0.249288 0.500000 Mg\n0.750058 0.750058 0.000000 Mg\n0.750712 0.750712 0.500000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Ni\n0.249984 0.000000 0.000000 O\n0.251688 0.000000 0.500000 O\n0.249629 0.500000 0.000000 O\n0.249932 0.500000 0.500000 O\n0.750016 0.000000 0.000000 O\n0.748312 0.000000 0.500000 O\n0.750371 0.500000 0.000000 O\n0.750068 0.500000 0.500000 O\n0.249691 0.249691 0.249730 O\n0.249691 0.249691 0.750270 O\n0.249691 0.750309 0.249730 O\n0.249691 0.750309 0.750270 O\n0.750309 0.249691 0.249730 O\n0.750309 0.249691 0.750270 O\n0.750309 0.750309 0.249730 O\n0.750309 0.750309 0.750270 O\n0.000000 0.000000 0.254956 O\n0.000000 0.000000 0.745044 O\n0.000000 0.500000 0.249616 O\n0.000000 0.500000 0.750384 O\n0.500000 0.000000 0.249616 O\n0.500000 0.000000 0.750384 O\n0.500000 0.500000 0.249828 O\n0.500000 0.500000 0.750172 O\n0.000000 0.249984 0.000000 O\n0.000000 0.251688 0.500000 O\n0.000000 0.750016 0.000000 O\n0.000000 0.748312 0.500000 O\n0.500000 0.249629 0.000000 O\n0.500000 0.249932 0.500000 O\n0.500000 0.750371 0.000000 O\n0.500000 0.750068 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Mg-Ni-O",
"density": 3.6563703977701385,
"density_atomic": 0.10371441928199499,
"volume": 617.0790951062146,
"volume_molar": 5.806464329348518,
"formula_full": "Mg30 Co1 Ni1 O32",
"formula_reduced": "Mg30CoNiO32",
"formula_anonymous": "ABC30D32",
"energy": -406.54308939,
"energy_per_atom": -6.35223577171875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.38008939,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9996321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.947000Z",
"spacegroup": 123
},
{
"id": "mp-754423",
"created_at": "2022-09-04T14:39:22.438211Z",
"structure_string": "Mn8 O12 F4\n1.0\n3.172182 -3.327519 0.000000\n3.172182 3.327519 0.000000\n0.000000 0.000000 12.113467\nMn O F\n8 12 4\ndirect\n0.001455 0.998545 0.624524 Mn\n0.001455 0.998545 0.375476 Mn\n0.983126 0.016874 0.125833 Mn\n0.983126 0.016874 0.874167 Mn\n0.514028 0.485972 0.000000 Mn\n0.476131 0.523869 0.500000 Mn\n0.518659 0.481341 0.250275 Mn\n0.518659 0.481341 0.749725 Mn\n0.808863 0.191137 0.250314 O\n0.802571 0.197429 0.000000 O\n0.808863 0.191137 0.749686 O\n0.304071 0.311106 0.625008 O\n0.304071 0.311106 0.374992 O\n0.310213 0.300953 0.125205 O\n0.310213 0.300953 0.874795 O\n0.688894 0.695929 0.625008 O\n0.688894 0.695929 0.374992 O\n0.699047 0.689787 0.125205 O\n0.699047 0.689787 0.874795 O\n0.188371 0.811629 0.500000 O\n0.778979 0.221021 0.500000 F\n0.210460 0.789540 0.243633 F\n0.190351 0.809649 0.000000 F\n0.210460 0.789540 0.756367 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.594018935789776,
"density_atomic": 0.09384997150591977,
"volume": 255.72730193622013,
"volume_molar": 6.416774201812242,
"formula_full": "Mn8 O12 F4",
"formula_reduced": "Mn2O3F",
"formula_anonymous": "AB2C3",
"energy": -189.20390776,
"energy_per_atom": -7.883496156666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.76790776,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.037000Z",
"spacegroup": 38
},
{
"id": "mp-1177778",
"created_at": "2022-09-04T14:39:22.819854Z",
"structure_string": "Li6 V3 Fe3 P12 O42\n1.0\n7.041178 0.000000 0.000000\n-0.019536 -8.252798 0.000000\n-2.299923 0.001285 -13.861911\nLi V Fe P O\n6 3 3 12 42\ndirect\n0.382307 0.863379 0.058659 Li\n0.951016 0.363375 0.274678 Li\n0.716187 0.862725 0.392007 Li\n0.283802 0.362712 0.607995 Li\n0.049064 0.863454 0.725276 Li\n0.617224 0.362654 0.941281 Li\n0.343640 0.499355 0.072292 V\n0.989733 0.999409 0.261106 V\n0.010151 0.499186 0.738726 V\n0.673268 0.498988 0.405413 Fe\n0.326725 0.999011 0.594633 Fe\n0.660008 0.999294 0.927705 Fe\n0.611214 0.179502 0.133143 P\n0.984554 0.784115 0.070368 P\n0.348796 0.284064 0.262778 P\n0.722129 0.679442 0.200109 P\n0.318962 0.783200 0.404157 P\n0.054973 0.681115 0.533070 P\n0.945038 0.181173 0.466851 P\n0.681022 0.283129 0.595662 P\n0.278856 0.179513 0.800145 P\n0.651392 0.784394 0.737255 P\n0.014612 0.282853 0.929238 P\n0.389207 0.681094 0.866728 P\n0.164096 0.322813 0.017155 O\n0.158447 0.696459 0.043221 O\n0.049587 0.934268 0.132202 O\n0.580151 0.036734 0.062690 O\n0.576991 0.343560 0.082182 O\n0.526994 0.678435 0.132391 O\n0.283945 0.434197 0.201208 O\n0.445090 0.153211 0.198595 O\n0.888064 0.653101 0.134793 O\n0.174733 0.196382 0.290150 O\n0.169394 0.822821 0.316301 O\n0.806390 0.178511 0.200944 O\n0.756412 0.843483 0.251193 O\n0.753011 0.536768 0.270721 O\n0.498094 0.325205 0.350691 O\n0.493792 0.694098 0.377421 O\n0.222137 0.652883 0.468467 O\n0.382874 0.932843 0.466223 O\n0.139667 0.179065 0.534013 O\n0.913175 0.038391 0.395849 O\n0.907667 0.345480 0.415764 O\n0.092440 0.845425 0.584271 O\n0.086653 0.538409 0.604220 O\n0.860353 0.678958 0.465983 O\n0.617335 0.432778 0.533848 O\n0.777690 0.152991 0.531596 O\n0.506020 0.193985 0.622585 O\n0.502047 0.825173 0.649422 O\n0.246699 0.036919 0.729362 O\n0.243319 0.343613 0.748894 O\n0.193864 0.678980 0.799259 O\n0.830567 0.322808 0.683711 O\n0.825156 0.696630 0.709988 O\n0.111008 0.152899 0.864963 O\n0.554685 0.653187 0.801483 O\n0.715039 0.933620 0.799643 O\n0.473290 0.178453 0.867540 O\n0.425393 0.845388 0.917622 O\n0.419856 0.538242 0.937549 O\n0.949462 0.433344 0.867962 O\n0.839317 0.193892 0.956009 O\n0.835209 0.825206 0.982640 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.897753381447481,
"density_atomic": 0.08193591176832236,
"volume": 805.5076043654472,
"volume_molar": 7.349818449604716,
"formula_full": "Li6 V3 Fe3 P12 O42",
"formula_reduced": "Li2VFe(P2O7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -510.5690539,
"energy_per_atom": -7.735894756060605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.8470539,
"band_gap": 1.8187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.1328652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.201000Z",
"spacegroup": 1
},
{
"id": "mp-1651775",
"created_at": "2022-09-04T14:39:22.449146Z",
"structure_string": "La4 V2 Fe2 O12\n1.0\n0.022320 5.679273 -0.003098\n0.020989 -0.003724 7.910495\n5.610158 0.022740 0.014666\nLa V Fe O\n4 2 2 12\ndirect\n0.542946 0.251218 0.509726 La\n0.041462 0.248448 0.988621 La\n0.457047 0.748781 0.490259 La\n0.958541 0.751561 0.011365 La\n0.499988 0.500012 0.999998 V\n0.000003 0.999999 0.500002 V\n0.999958 0.499988 0.500061 Fe\n0.500013 0.000015 0.000016 Fe\n0.977627 0.247116 0.411744 O\n0.477083 0.251872 0.088217 O\n0.022383 0.752877 0.588245 O\n0.522925 0.748130 0.911772 O\n0.784945 0.047157 0.793597 O\n0.300043 0.450901 0.720675 O\n0.215065 0.952839 0.206395 O\n0.699964 0.549100 0.279312 O\n0.228685 0.545126 0.191042 O\n0.713682 0.954327 0.289773 O\n0.771312 0.454863 0.808963 O\n0.286327 0.045669 0.710216 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"La",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-V",
"density": 6.332801007663022,
"density_atomic": 0.07935394903604236,
"volume": 252.03534597775408,
"volume_molar": 7.588961649866675,
"formula_full": "La4 V2 Fe2 O12",
"formula_reduced": "La2VFeO6",
"formula_anonymous": "ABC2D6",
"energy": -175.12345167,
"energy_per_atom": -8.7561725835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.96745167,
"band_gap": 0.1083000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0006724,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.312000Z",
"spacegroup": 2
},
{
"id": "mp-1227500",
"created_at": "2022-09-04T14:39:22.455456Z",
"structure_string": "Ca4 La8 Mn12 O36\n1.0\n5.556094 0.000000 0.000000\n0.000000 7.740467 0.000000\n0.000000 0.000000 16.629375\nCa La Mn O\n4 8 12 36\ndirect\n0.007310 0.750000 0.342553 Ca\n0.492690 0.750000 0.842553 Ca\n0.992690 0.250000 0.657447 Ca\n0.507310 0.250000 0.157447 Ca\n0.003209 0.750000 0.005892 La\n0.006657 0.750000 0.676159 La\n0.493343 0.750000 0.176159 La\n0.496791 0.750000 0.505892 La\n0.993343 0.250000 0.323841 La\n0.996791 0.250000 0.994108 La\n0.503209 0.250000 0.494108 La\n0.506657 0.250000 0.823841 La\n0.499485 0.500943 0.332545 Mn\n0.500000 0.500000 0.000000 Mn\n0.500515 0.499057 0.667455 Mn\n0.999485 0.000943 0.167455 Mn\n0.000515 0.999057 0.832545 Mn\n0.000000 0.000000 0.500000 Mn\n0.499485 0.999057 0.332545 Mn\n0.500000 0.000000 0.000000 Mn\n0.500515 0.000943 0.667455 Mn\n0.000000 0.500000 0.500000 Mn\n0.999485 0.499057 0.167455 Mn\n0.000515 0.500943 0.832545 Mn\n0.719434 0.459370 0.239403 O\n0.728058 0.461046 0.908203 O\n0.721747 0.466745 0.573554 O\n0.771942 0.038954 0.408203 O\n0.778253 0.033255 0.073554 O\n0.780566 0.040630 0.739403 O\n0.278253 0.966745 0.426446 O\n0.271942 0.961046 0.091797 O\n0.280566 0.959370 0.760597 O\n0.219434 0.540630 0.260597 O\n0.221747 0.533255 0.926446 O\n0.228058 0.538954 0.591797 O\n0.278253 0.533255 0.426446 O\n0.271942 0.538954 0.091797 O\n0.280566 0.540630 0.760597 O\n0.219434 0.959370 0.260597 O\n0.221747 0.966745 0.926446 O\n0.228058 0.961046 0.591797 O\n0.719434 0.040630 0.239403 O\n0.728058 0.038954 0.908203 O\n0.721747 0.033255 0.573554 O\n0.771942 0.461046 0.408203 O\n0.778253 0.466745 0.073554 O\n0.780566 0.459370 0.739403 O\n0.933200 0.750000 0.497229 O\n0.929313 0.750000 0.160460 O\n0.921966 0.750000 0.829296 O\n0.578034 0.750000 0.329296 O\n0.566800 0.750000 0.997229 O\n0.570687 0.750000 0.660460 O\n0.078034 0.250000 0.170704 O\n0.070687 0.250000 0.839540 O\n0.066800 0.250000 0.502771 O\n0.429313 0.250000 0.339540 O\n0.433200 0.250000 0.002771 O\n0.421966 0.250000 0.670704 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"La",
"Mn",
"O"
],
"chemical_system": "Ca-La-Mn-O",
"density": 5.8204223165474955,
"density_atomic": 0.08389548234323825,
"volume": 715.1755770891738,
"volume_molar": 7.178146655575392,
"formula_full": "Ca4 La8 Mn12 O36",
"formula_reduced": "CaLa2Mn3O9",
"formula_anonymous": "AB2C3D9",
"energy": -506.97719803,
"energy_per_atom": -8.449619967166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -462.22919803,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0003158,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.487000Z",
"spacegroup": 62
},
{
"id": "mp-1192871",
"created_at": "2022-09-04T14:39:22.852415Z",
"structure_string": "Tl4 V2 S4 O20\n1.0\n11.812585 0.000000 0.000000\n0.000000 4.755691 0.000000\n0.000000 1.693679 9.185618\nTl V S O\n4 2 4 20\ndirect\n0.587059 0.087959 0.394832 Tl\n0.087059 0.912041 0.605168 Tl\n0.440723 0.257354 0.834166 Tl\n0.940723 0.742646 0.165834 Tl\n0.751219 0.882227 0.802850 V\n0.251219 0.117773 0.197150 V\n0.821354 0.481147 0.570670 S\n0.321354 0.518853 0.429330 S\n0.194804 0.672335 0.953864 S\n0.694804 0.327665 0.046136 S\n0.934462 0.393958 0.535706 O\n0.434462 0.606042 0.464294 O\n0.877567 0.053485 0.878935 O\n0.377567 0.946515 0.121065 O\n0.618560 0.809361 0.760547 O\n0.118560 0.190639 0.239453 O\n0.761218 0.654076 0.449577 O\n0.261218 0.345924 0.550423 O\n0.838723 0.664240 0.692665 O\n0.338723 0.335760 0.307335 O\n0.175914 0.838636 0.075712 O\n0.675914 0.161364 0.924288 O\n0.262885 0.830074 0.835250 O\n0.762885 0.169926 0.164750 O\n0.084037 0.585115 0.908942 O\n0.584037 0.414885 0.091058 O\n0.265048 0.406997 0.019539 O\n0.765048 0.593003 0.980461 O\n0.747046 0.230216 0.633016 O\n0.247046 0.769784 0.366984 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Tl",
"V",
"S",
"O"
],
"chemical_system": "O-S-Tl-V",
"density": 4.401103892196972,
"density_atomic": 0.05813722508936025,
"volume": 516.0205007013712,
"volume_molar": 10.35849363423112,
"formula_full": "Tl4 V2 S4 O20",
"formula_reduced": "Tl2V(SO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -194.318957,
"energy_per_atom": -6.477298566666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.178957,
"band_gap": 0.6174,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0006161,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.347000Z",
"spacegroup": 4
}
]
}