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=-spacegroup&page=10205",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10203",
"results": [
{
"id": "mp-1175300",
"created_at": "2022-09-04T14:43:55.559095Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.868039 0.000000 0.000000\n0.000000 5.832411 0.000000\n0.000000 2.801219 13.028455\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.833357 0.832910 Li\n0.500000 0.499010 0.504623 Li\n0.500000 0.168174 0.162138 Li\n0.000000 0.166576 0.673999 Li\n0.000000 0.834028 0.335562 Li\n0.000000 0.499734 0.990254 Li\n0.500000 0.334900 0.832196 Li\n0.000000 0.012213 0.986197 Mn\n0.000000 0.658051 0.677237 Mn\n0.000000 0.328794 0.336617 Mn\n0.500000 0.669899 0.161931 Mn\n0.500000 0.995145 0.506792 Co\n0.500000 0.778448 0.995356 O\n0.500000 0.442941 0.663688 O\n0.500000 0.099763 0.333288 O\n0.000000 0.078658 0.848361 O\n0.000000 0.768791 0.510508 O\n0.000000 0.441177 0.162824 O\n0.500000 0.891853 0.667810 O\n0.500000 0.560202 0.338506 O\n0.500000 0.226351 0.000560 O\n0.000000 0.217920 0.505052 O\n0.000000 0.902591 0.158302 O\n0.000000 0.591423 0.815288 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.9565094229950795,
"density_atomic": 0.11012480475368708,
"volume": 217.93455210822026,
"volume_molar": 5.468468955263571,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.4369302,
"energy_per_atom": -6.8932054250000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.8829302,
"band_gap": 0.9809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0009662,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.299000Z",
"spacegroup": 6
},
{
"id": "mp-1303340",
"created_at": "2022-09-04T14:43:55.616629Z",
"structure_string": "Li2 Mn2 Co6 O16\n1.0\n2.759874 -2.838164 4.089874\n3.270668 -2.902711 -4.270177\n5.979895 5.689547 -0.091742\nLi Mn Co O\n2 2 6 16\ndirect\n0.500136 0.001465 0.503021 Li\n0.001639 0.504296 0.992965 Li\n0.501926 0.497723 0.501271 Mn\n0.998352 0.002458 0.999300 Mn\n0.000774 0.494256 0.502102 Co\n0.498479 0.001554 0.999746 Co\n0.750308 0.749809 0.247693 Co\n0.249256 0.250010 0.752269 Co\n0.250619 0.750740 0.249274 Co\n0.747552 0.248907 0.752353 Co\n0.998758 0.956110 0.233979 O\n0.496058 0.457071 0.733380 O\n0.501872 0.544477 0.264324 O\n0.001534 0.042338 0.769222 O\n0.002922 0.452859 0.745471 O\n0.500222 0.955095 0.233255 O\n0.495550 0.042066 0.770578 O\n0.003284 0.549536 0.251359 O\n0.747685 0.718411 0.476061 O\n0.250862 0.213483 0.984117 O\n0.263918 0.723931 0.475360 O\n0.747127 0.210067 0.985837 O\n0.248495 0.789868 0.017272 O\n0.738422 0.277074 0.520680 O\n0.747129 0.788956 0.017160 O\n0.257120 0.277438 0.521955 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.250338213442804,
"density_atomic": 0.09074816032043098,
"volume": 286.5071854701431,
"volume_molar": 6.636102306356264,
"formula_full": "Li2 Mn2 Co6 O16",
"formula_reduced": "LiMnCo3O8",
"formula_anonymous": "ABC3D8",
"energy": -181.42815384,
"energy_per_atom": -6.978005916923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.27215384,
"band_gap": 0.7829000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999898,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.692000Z",
"spacegroup": 6
},
{
"id": "mp-1236182",
"created_at": "2022-09-04T14:43:56.059072Z",
"structure_string": "Sr1 Li1 Nd1 Co1 O4\n1.0\n3.843413 -0.033228 -0.539580\n-0.020483 3.343153 -0.473834\n1.218900 1.117630 8.024323\nSr Li Nd Co O\n1 1 1 1 4\ndirect\n0.151510 0.150375 0.349623 Sr\n0.648803 0.645218 0.076956 Li\n0.634204 0.641631 0.689381 Nd\n0.137322 0.142049 0.953953 Co\n0.152597 0.163441 0.668416 O\n0.650998 0.654168 0.414519 O\n0.649935 0.137737 0.911565 O\n0.153202 0.643953 0.102252 O\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Nd",
"Co",
"O"
],
"chemical_system": "Co-Li-Nd-O-Sr",
"density": 5.594646919583791,
"density_atomic": 0.0745117027594884,
"volume": 107.36568490217829,
"volume_molar": 8.082140840934056,
"formula_full": "Sr1 Li1 Nd1 Co1 O4",
"formula_reduced": "SrLiNdCoO4",
"formula_anonymous": "ABCDE4",
"energy": -55.77083808,
"energy_per_atom": -6.97135476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.38483808,
"band_gap": 1.1187999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.000082,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.376000Z",
"spacegroup": 6
},
{
"id": "mp-765840",
"created_at": "2022-09-04T14:43:56.485546Z",
"structure_string": "Li4 V3 Co1 P4 O16\n1.0\n6.059390 0.000000 0.000000\n0.000000 4.747653 0.000000\n0.000000 0.028492 10.438006\nLi V Co P O\n4 3 1 4 16\ndirect\n0.251701 0.998560 0.002088 Li\n0.748299 0.998560 0.002088 Li\n0.749911 0.500042 0.499183 Li\n0.250089 0.500042 0.499183 Li\n0.500000 0.514928 0.774865 V\n0.000000 0.482926 0.225205 V\n0.000000 0.016805 0.723886 V\n0.500000 0.988139 0.274939 Co\n0.000000 0.918203 0.406451 P\n0.000000 0.585501 0.907643 P\n0.500000 0.411406 0.094504 P\n0.500000 0.084497 0.590618 P\n0.000000 0.793557 0.543802 O\n0.203950 0.783395 0.335403 O\n0.796050 0.783395 0.335403 O\n0.500000 0.761737 0.596485 O\n0.500000 0.734130 0.098390 O\n0.203532 0.722380 0.837934 O\n0.796468 0.722380 0.837934 O\n0.000000 0.706305 0.046011 O\n0.500000 0.292848 0.956052 O\n0.703942 0.272720 0.165020 O\n0.296058 0.272720 0.165020 O\n0.000000 0.262980 0.903691 O\n0.000000 0.241840 0.403983 O\n0.702786 0.222306 0.661018 O\n0.297214 0.222306 0.661018 O\n0.500000 0.205396 0.452182 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P-V",
"density": 3.425310054583896,
"density_atomic": 0.09324651596233334,
"volume": 300.27931565089807,
"volume_molar": 6.45830109345064,
"formula_full": "Li4 V3 Co1 P4 O16",
"formula_reduced": "Li4V3Co(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -214.70048756,
"energy_per_atom": -7.667874555714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.97048756,
"band_gap": 0.6162999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.750000Z",
"spacegroup": 6
},
{
"id": "mp-1218269",
"created_at": "2022-09-04T14:43:56.922397Z",
"structure_string": "Sr1 La3 Cu4 O10\n1.0\n3.903084 0.000000 0.000000\n0.000000 5.487353 0.000000\n0.000000 0.027060 10.627881\nSr La Cu O\n1 3 4 10\ndirect\n0.500000 0.197768 0.138303 Sr\n0.500000 0.806454 0.865833 La\n0.500000 0.689812 0.356287 La\n0.500000 0.307037 0.638709 La\n0.000000 0.210772 0.392326 Cu\n0.000000 0.790734 0.605672 Cu\n0.000000 0.711782 0.108685 Cu\n0.000000 0.289881 0.893779 Cu\n0.500000 0.213389 0.401945 O\n0.500000 0.785163 0.603276 O\n0.500000 0.709762 0.101580 O\n0.500000 0.288433 0.888227 O\n0.000000 0.497413 0.502115 O\n0.000000 0.985398 0.990439 O\n0.000000 0.452446 0.226389 O\n0.000000 0.565288 0.784988 O\n0.000000 0.932050 0.289500 O\n0.000000 0.066420 0.711947 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Sr",
"La",
"Cu",
"O"
],
"chemical_system": "Cu-La-O-Sr",
"density": 6.700660147130499,
"density_atomic": 0.07907788130269697,
"volume": 227.62370088165358,
"volume_molar": 7.61545537234141,
"formula_full": "Sr1 La3 Cu4 O10",
"formula_reduced": "SrLa3(Cu2O5)2",
"formula_anonymous": "AB3C4D10",
"energy": -125.82976831,
"energy_per_atom": -6.990542683888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.95976831,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025922,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.115000Z",
"spacegroup": 6
},
{
"id": "mp-1661597",
"created_at": "2022-09-04T14:43:57.711521Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.095495 5.361552 -0.000054\n-0.000288 -0.000284 10.420890\n9.333791 5.388877 -0.002427\nLi Co Sb O\n8 6 10 32\ndirect\n0.500010 0.904366 0.157789 Li\n0.000007 0.894977 0.662627 Li\n0.500009 0.980709 0.476717 Li\n0.000018 0.987160 0.000917 Li\n0.500006 0.503959 0.497953 Li\n0.000008 0.506011 0.005078 Li\n0.000011 0.371844 0.321662 Li\n0.500013 0.371411 0.821208 Li\n0.000012 0.206901 0.830424 Co\n0.246121 0.724842 0.421756 Co\n0.753897 0.724839 0.421757 Co\n0.500010 0.211726 0.324091 Co\n0.746127 0.717393 0.920026 Co\n0.253892 0.717389 0.920031 Co\n0.500002 0.524138 0.181380 Sb\n0.000001 0.519043 0.681743 Sb\n0.000013 0.732007 0.172967 Sb\n0.500010 0.720402 0.674697 Sb\n0.000014 0.984951 0.340627 Sb\n0.500004 0.972746 0.844737 Sb\n0.746823 0.212705 0.085018 Sb\n0.246441 0.206025 0.577607 Sb\n0.253195 0.212701 0.085026 Sb\n0.753580 0.206024 0.577609 Sb\n0.500019 0.310847 0.004290 O\n0.000023 0.305738 0.497458 O\n0.500007 0.103466 0.157599 O\n0.000002 0.096962 0.649055 O\n0.000022 0.316867 0.012294 O\n0.500017 0.309506 0.497097 O\n0.000009 0.813592 0.008625 O\n0.500007 0.810556 0.511555 O\n0.000019 0.094579 0.169943 O\n0.499999 0.092885 0.623047 O\n0.500009 0.610355 0.346522 O\n0.000008 0.602338 0.848648 O\n0.000005 0.632768 0.329409 O\n0.500007 0.614143 0.828113 O\n0.000003 0.860614 0.479796 O\n0.500005 0.845664 0.984545 O\n0.766523 0.618188 0.097435 O\n0.264316 0.610965 0.591515 O\n0.233501 0.618185 0.097439 O\n0.735690 0.610958 0.591516 O\n0.739714 0.313101 0.238149 O\n0.242138 0.301728 0.733172 O\n0.260322 0.313110 0.238150 O\n0.757891 0.301735 0.733169 O\n0.216614 0.862984 0.254298 O\n0.722407 0.839239 0.754777 O\n0.783415 0.862980 0.254296 O\n0.277622 0.839240 0.754782 O\n0.251427 0.092742 0.415573 O\n0.779236 0.101321 0.939362 O\n0.748605 0.092744 0.415574 O\n0.220801 0.101321 0.939358 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.107497782967866,
"density_atomic": 0.08053703344542108,
"volume": 695.332291298642,
"volume_molar": 7.4774802378102585,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.68307666,
"energy_per_atom": -6.458626368928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.87107666,
"band_gap": 0.7788000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0132027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:13.260000Z",
"spacegroup": 6
},
{
"id": "mp-753145",
"created_at": "2022-09-04T14:43:58.065983Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.080525 0.000000 0.000000\n0.000000 4.778328 0.000000\n0.000000 0.190483 14.333970\nFe O F\n6 6 6\ndirect\n0.000000 0.990842 0.999297 Fe\n0.000000 0.994027 0.332606 Fe\n0.000000 0.976975 0.666630 Fe\n0.500000 0.421675 0.165445 Fe\n0.500000 0.562197 0.499568 Fe\n0.500000 0.557715 0.834718 Fe\n0.500000 0.826063 0.599560 O\n0.500000 0.800482 0.939320 O\n0.000000 0.710325 0.768347 O\n0.000000 0.701796 0.429123 O\n0.000000 0.282440 0.238229 O\n0.500000 0.176419 0.063778 O\n0.500000 0.795675 0.268043 F\n0.000000 0.671751 0.109717 F\n0.000000 0.323112 0.562756 F\n0.000000 0.307169 0.893127 F\n0.500000 0.189226 0.401342 F\n0.500000 0.212112 0.728398 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.2896680702464405,
"density_atomic": 0.08531105612655387,
"volume": 210.99258193800895,
"volume_molar": 7.0590390430362415,
"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -128.57024655,
"energy_per_atom": -7.142791475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.14024655,
"band_gap": 0.7429999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0057474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.467000Z",
"spacegroup": 6
},
{
"id": "mp-756466",
"created_at": "2022-09-04T14:43:58.148553Z",
"structure_string": "Nb1 Co3 P4 O16\n1.0\n6.001037 0.000000 0.000000\n0.000000 4.965344 0.000000\n0.000000 0.133201 9.993030\nNb Co P O\n1 3 4 16\ndirect\n0.500000 0.972623 0.721255 Nb\n0.000000 0.029991 0.264818 Co\n0.000000 0.461853 0.776559 Co\n0.500000 0.543945 0.231377 Co\n0.500000 0.080004 0.391802 P\n0.500000 0.391535 0.908644 P\n0.000000 0.597210 0.100986 P\n0.000000 0.935262 0.589976 P\n0.500000 0.148501 0.553001 O\n0.294820 0.225658 0.333076 O\n0.705180 0.225658 0.333076 O\n0.000000 0.234056 0.616298 O\n0.000000 0.287690 0.128339 O\n0.304436 0.244609 0.829493 O\n0.695564 0.244609 0.829493 O\n0.500000 0.342248 0.054723 O\n0.000000 0.640343 0.949497 O\n0.799492 0.742749 0.170732 O\n0.200508 0.742749 0.170732 O\n0.500000 0.692852 0.865969 O\n0.500000 0.776669 0.393122 O\n0.795495 0.794864 0.670552 O\n0.204505 0.794864 0.670552 O\n0.000000 0.849459 0.445925 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Nb",
"Co",
"P",
"O"
],
"chemical_system": "Co-Nb-O-P",
"density": 3.622567906265459,
"density_atomic": 0.08060062401740434,
"volume": 297.76444404223975,
"volume_molar": 7.47158081393963,
"formula_full": "Nb1 Co3 P4 O16",
"formula_reduced": "NbCo3(PO4)4",
"formula_anonymous": "AB3C4D16",
"energy": -183.86018368,
"energy_per_atom": -7.660840986666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.95418368,
"band_gap": 0.6510000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0006989,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.432000Z",
"spacegroup": 6
},
{
"id": "mp-758461",
"created_at": "2022-09-04T14:43:58.235415Z",
"structure_string": "Fe6 O6 F6\n1.0\n3.103941 0.000000 0.000000\n0.000000 4.712609 0.000000\n0.000000 0.090824 14.183724\nFe O F\n6 6 6\ndirect\n0.000000 0.991127 0.009518 Fe\n0.500000 0.488767 0.150360 Fe\n0.000000 0.000681 0.335593 Fe\n0.500000 0.511609 0.520489 Fe\n0.000000 0.002287 0.667898 Fe\n0.500000 0.493889 0.816334 Fe\n0.500000 0.805848 0.063285 O\n0.000000 0.301117 0.100099 O\n0.000000 0.700501 0.567281 O\n0.500000 0.189037 0.602901 O\n0.500000 0.813427 0.731536 O\n0.000000 0.306046 0.767665 O\n0.000000 0.692488 0.232406 F\n0.500000 0.214193 0.266840 F\n0.500000 0.783017 0.401391 F\n0.000000 0.310521 0.435872 F\n0.000000 0.696695 0.897878 F\n0.500000 0.198752 0.932650 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.362402537407181,
"density_atomic": 0.08675756763016504,
"volume": 207.47469634846607,
"volume_molar": 6.941343475270671,
"formula_full": "Fe6 O6 F6",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -127.89503448,
"energy_per_atom": -7.105279693333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.46503448,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.2221585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.106000Z",
"spacegroup": 6
},
{
"id": "mp-1233724",
"created_at": "2022-09-04T14:43:58.240288Z",
"structure_string": "Ba4 Mg1 Tl8 O16\n1.0\n10.533338 -0.098351 0.000000\n-0.114215 12.894370 0.000000\n0.000000 0.000000 3.627049\nBa Mg Tl O\n4 1 8 16\ndirect\n0.224443 0.351260 0.750000 Ba\n0.236092 0.850279 0.250000 Ba\n0.759015 0.178502 0.750000 Ba\n0.748913 0.645737 0.250000 Ba\n0.462681 0.745051 0.750000 Mg\n0.069224 0.614366 0.750000 Tl\n0.070900 0.111206 0.750000 Tl\n0.402135 0.574424 0.250000 Tl\n0.421967 0.138751 0.250000 Tl\n0.606175 0.939969 0.750000 Tl\n0.573694 0.391834 0.750000 Tl\n0.919702 0.899706 0.250000 Tl\n0.918532 0.405384 0.250000 Tl\n0.017952 0.722733 0.250000 O\n0.073972 0.934331 0.750000 O\n0.115665 0.492832 0.250000 O\n0.195439 0.173078 0.250000 O\n0.295633 0.661260 0.750000 O\n0.409349 0.892476 0.750000 O\n0.402871 0.409930 0.250000 O\n0.497786 0.231892 0.750000 O\n0.518786 0.727861 0.250000 O\n0.566317 0.559405 0.750000 O\n0.627676 0.044620 0.250000 O\n0.711361 0.345790 0.250000 O\n0.782683 0.846556 0.750000 O\n0.874718 0.528988 0.750000 O\n0.924048 0.080095 0.250000 O\n0.972268 0.298557 0.750000 O\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Tl",
"O"
],
"chemical_system": "Ba-Mg-O-Tl",
"density": 8.308529958573267,
"density_atomic": 0.05887275330587453,
"volume": 492.5877994754201,
"volume_molar": 10.229079534826326,
"formula_full": "Ba4 Mg1 Tl8 O16",
"formula_reduced": "Ba4MgTl8O16",
"formula_anonymous": "AB4C8D16",
"energy": -156.06451069,
"energy_per_atom": -5.38153485137931,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.07251069,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.459000Z",
"spacegroup": 6
},
{
"id": "mp-777815",
"created_at": "2022-09-04T14:43:59.591584Z",
"structure_string": "Li6 Mn3 Fe3 B6 O18\n1.0\n3.161646 0.000000 0.000000\n0.000000 8.259874 0.000000\n0.000000 0.005518 14.307697\nLi Mn Fe B O\n6 3 3 6 18\ndirect\n0.500000 0.707636 0.008551 Li\n0.500000 0.661049 0.641435 Li\n0.500000 0.635224 0.349715 Li\n0.500000 0.206414 0.508355 Li\n0.500000 0.157540 0.143022 Li\n0.500000 0.132310 0.848816 Li\n0.000000 0.367000 0.994170 Mn\n0.000000 0.326177 0.685389 Mn\n0.000000 0.308150 0.320240 Mn\n0.000000 0.862334 0.495970 Fe\n0.000000 0.823981 0.184014 Fe\n0.000000 0.812790 0.820328 Fe\n0.500000 0.997273 0.333905 B\n0.000000 0.998774 0.000822 B\n0.500000 0.997922 0.666741 B\n0.500000 0.502527 0.832743 B\n0.000000 0.501103 0.499131 B\n0.500000 0.502016 0.166719 B\n0.500000 0.986286 0.569613 O\n0.500000 0.980700 0.236935 O\n0.500000 0.861659 0.391482 O\n0.500000 0.858809 0.721571 O\n0.000000 0.846278 0.042198 O\n0.500000 0.655451 0.873541 O\n0.500000 0.652887 0.210013 O\n0.000000 0.638679 0.555814 O\n0.000000 0.518490 0.402516 O\n0.500000 0.491710 0.069774 O\n0.500000 0.487098 0.735799 O\n0.500000 0.363502 0.888165 O\n0.500000 0.361362 0.219789 O\n0.000000 0.347265 0.539198 O\n0.500000 0.151188 0.374002 O\n0.500000 0.149015 0.709251 O\n0.000000 0.136751 0.056675 O\n0.000000 0.012652 0.903598 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.230261594241534,
"density_atomic": 0.09634875392596681,
"volume": 373.64261117130746,
"volume_molar": 6.250356662243228,
"formula_full": "Li6 Mn3 Fe3 B6 O18",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy": -280.78547559,
"energy_per_atom": -7.799596544166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.64747559,
"band_gap": 2.7056000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0246055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.631000Z",
"spacegroup": 6
},
{
"id": "mp-1220612",
"created_at": "2022-09-04T14:43:58.668471Z",
"structure_string": "Nb5 V1 Fe2 Se20\n1.0\n0.000000 -3.526979 0.000000\n-8.612077 0.000000 3.756241\n-8.692168 0.000000 -16.772663\nNb V Fe Se\n5 1 2 20\ndirect\n0.750000 0.407062 0.316836 Nb\n0.750000 0.905640 0.817645 Nb\n0.250000 0.096496 0.180508 Nb\n0.250000 0.596493 0.681107 Nb\n0.250000 0.088871 0.457568 Nb\n0.250000 0.594370 0.955917 V\n0.750000 0.398188 0.048548 Fe\n0.750000 0.901417 0.548929 Fe\n0.250000 0.579118 0.378118 Se\n0.250000 0.077138 0.879020 Se\n0.750000 0.923397 0.120291 Se\n0.750000 0.424186 0.620592 Se\n0.250000 0.195744 0.315478 Se\n0.250000 0.693878 0.817808 Se\n0.750000 0.309046 0.176538 Se\n0.750000 0.808295 0.677089 Se\n0.250000 0.584543 0.252270 Se\n0.250000 0.084250 0.753103 Se\n0.750000 0.917675 0.246039 Se\n0.750000 0.418003 0.746584 Se\n0.750000 0.305682 0.455895 Se\n0.750000 0.796737 0.955035 Se\n0.250000 0.217747 0.044737 Se\n0.250000 0.718286 0.544643 Se\n0.750000 0.910770 0.420256 Se\n0.750000 0.424605 0.922959 Se\n0.250000 0.562040 0.079789 Se\n0.250000 0.060320 0.586698 Se\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Nb",
"V",
"Fe",
"Se"
],
"chemical_system": "Fe-Nb-Se-V",
"density": 5.865583513430009,
"density_atomic": 0.04482735472992801,
"volume": 624.6186099691135,
"volume_molar": 13.434075680534075,
"formula_full": "Nb5 V1 Fe2 Se20",
"formula_reduced": "Nb5V(FeSe10)2",
"formula_anonymous": "AB2C5D20",
"energy": -172.53277659,
"energy_per_atom": -6.161884878214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.09277659,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2733049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.083000Z",
"spacegroup": 6
}
]
}