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=energy_above_hull&page=89",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=87",
"results": [
{
"id": "mp-980945",
"created_at": "2022-09-04T14:42:45.530163Z",
"structure_string": "Ti3 Nb1\n1.0\n4.133433 0.000000 0.000000\n0.000000 4.133433 0.000000\n0.000000 0.000000 4.133433\nTi Nb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Nb\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Nb"
],
"chemical_system": "Nb-Ti",
"density": 5.561104899329903,
"density_atomic": 0.05664052681394323,
"volume": 70.6208120757683,
"volume_molar": 10.632211772644613,
"formula_full": "Ti3 Nb1",
"formula_reduced": "Ti3Nb",
"formula_anonymous": "AB3",
"energy": -33.44997955,
"energy_per_atom": -8.3624948875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.44997955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0296697,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.733000Z",
"spacegroup": 221
},
{
"id": "mp-1522988",
"created_at": "2022-09-04T14:42:45.569597Z",
"structure_string": "Na2 Bi1 W1 O6\n1.0\n0.000000 -4.151712 -4.151712\n4.151712 0.000000 -4.151712\n4.151712 -4.151712 0.000000\nNa Bi W O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 W\n0.733675 0.266325 0.266325 O\n0.266325 0.733675 0.733675 O\n0.733675 0.266325 0.733675 O\n0.266325 0.733675 0.266325 O\n0.733675 0.733675 0.266325 O\n0.266325 0.266325 0.733675 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-Na-O-W",
"density": 6.204772592750225,
"density_atomic": 0.06986961438602432,
"volume": 143.12373251054112,
"volume_molar": 8.619112632750667,
"formula_full": "Na2 Bi1 W1 O6",
"formula_reduced": "Na2BiWO6",
"formula_anonymous": "ABC2D6",
"energy": -67.9275503,
"energy_per_atom": -6.7927550299999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.3675503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.750000Z",
"spacegroup": 225
},
{
"id": "mp-1393788",
"created_at": "2022-09-04T14:42:45.570051Z",
"structure_string": "Ca1 Fe4 S8\n1.0\n5.901031 -3.429390 0.000000\n5.901031 3.429390 0.000000\n3.908038 0.000000 5.595545\nCa Fe S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.728702 0.299271 0.728702 S\n0.728702 0.728702 0.299271 S\n0.299271 0.728702 0.728702 S\n0.734754 0.734754 0.734754 S\n0.265246 0.265246 0.265246 S\n0.271298 0.271298 0.700729 S\n0.700729 0.271298 0.271298 S\n0.271298 0.700729 0.271298 S\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ca",
"Fe",
"S"
],
"chemical_system": "Ca-Fe-S",
"density": 3.8125619133588478,
"density_atomic": 0.05740188980748266,
"volume": 226.47337994620128,
"volume_molar": 10.491189018684503,
"formula_full": "Ca1 Fe4 S8",
"formula_reduced": "Ca(FeS2)4",
"formula_anonymous": "AB4C8",
"energy": -79.37852918,
"energy_per_atom": -6.106040706153847,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.35452918,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9992983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.464000Z",
"spacegroup": 166
},
{
"id": "mp-1208703",
"created_at": "2022-09-04T14:42:45.570139Z",
"structure_string": "Sr4 Cr3 O10\n1.0\n-1.936150 1.936150 14.195695\n1.936150 -1.936150 14.195695\n1.936150 1.936150 -14.195695\nSr Cr O\n4 3 10\ndirect\n0.297459 0.297459 0.000000 Sr\n0.702541 0.702541 0.000000 Sr\n0.432716 0.432716 0.000000 Sr\n0.567284 0.567284 0.000000 Sr\n0.139295 0.139295 0.000000 Cr\n0.860705 0.860705 0.000000 Cr\n0.000000 0.000000 0.000000 Cr\n0.208653 0.208653 0.000000 O\n0.791347 0.791347 0.000000 O\n0.636174 0.136174 0.500000 O\n0.363826 0.863826 0.500000 O\n0.136174 0.636174 0.500000 O\n0.863826 0.363826 0.500000 O\n0.066065 0.066065 0.000000 O\n0.933935 0.933935 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Sr",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sr",
"density": 5.199122291861139,
"density_atomic": 0.07986459050641681,
"volume": 212.86029130311658,
"volume_molar": 7.540439037893952,
"formula_full": "Sr4 Cr3 O10",
"formula_reduced": "Sr4Cr3O10",
"formula_anonymous": "A3B4C10",
"energy": -130.10026036,
"energy_per_atom": -7.652956491764705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.23326036,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9976507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.153000Z",
"spacegroup": 139
},
{
"id": "mp-1042580",
"created_at": "2022-09-04T14:42:45.579179Z",
"structure_string": "Ba2 Al1 Sb3 O8\n1.0\n4.260900 0.000000 0.000000\n0.000000 4.260900 0.000000\n0.000000 0.000000 11.875238\nBa Al Sb O\n2 1 3 8\ndirect\n0.500000 0.500000 0.180506 Ba\n0.500000 0.500000 0.819494 Ba\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.356023 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.643976 Sb\n0.000000 0.500000 0.339713 O\n0.500000 0.000000 0.339713 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.178085 O\n0.000000 0.500000 0.660287 O\n0.500000 0.000000 0.660287 O\n0.000000 0.000000 0.821915 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Al",
"Sb",
"O"
],
"chemical_system": "Al-Ba-O-Sb",
"density": 6.122410646514475,
"density_atomic": 0.06493562572083734,
"volume": 215.5981380727268,
"volume_molar": 9.274016679056256,
"formula_full": "Ba2 Al1 Sb3 O8",
"formula_reduced": "Ba2AlSb3O8",
"formula_anonymous": "AB2C3D8",
"energy": -87.65176982,
"energy_per_atom": -6.260840701428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.15576982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008799,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.905000Z",
"spacegroup": 123
},
{
"id": "mp-1220449",
"created_at": "2022-09-04T14:42:45.614853Z",
"structure_string": "Nb2 Al2 O8\n1.0\n0.000000 -3.813083 0.000000\n-5.735064 -1.906541 1.759716\n-0.152097 0.000000 -6.678289\nNb Al O\n2 2 8\ndirect\n0.191188 0.617624 0.246388 Nb\n0.808812 0.382376 0.753612 Nb\n0.901337 0.197325 0.182681 Al\n0.098663 0.802675 0.817319 Al\n0.735815 0.528370 0.170633 O\n0.264185 0.471630 0.829367 O\n0.365822 0.268356 0.196191 O\n0.634178 0.731644 0.803809 O\n0.062178 0.875645 0.121578 O\n0.937822 0.124355 0.878422 O\n0.871649 0.256701 0.475036 O\n0.128351 0.743299 0.524964 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Al",
"O"
],
"chemical_system": "Al-Nb-O",
"density": 4.152623360453317,
"density_atomic": 0.0815975589560848,
"volume": 147.06322288952677,
"volume_molar": 7.380295240499867,
"formula_full": "Nb2 Al2 O8",
"formula_reduced": "NbAlO4",
"formula_anonymous": "ABC4",
"energy": -105.42008914,
"energy_per_atom": -8.785007428333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.92408914,
"band_gap": 2.8801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001809,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.164000Z",
"spacegroup": 12
},
{
"id": "mp-753841",
"created_at": "2022-09-04T14:42:45.414649Z",
"structure_string": "Mg8 V5 O16\n1.0\n2.986308 5.249741 0.000000\n-2.986308 5.249741 0.000000\n0.000000 3.356501 9.621387\nMg V O\n8 5 16\ndirect\n0.686186 0.686186 0.926894 Mg\n0.500000 0.500000 0.500000 Mg\n0.747028 0.747028 0.247290 Mg\n0.252972 0.252972 0.752710 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.313814 0.313814 0.073106 Mg\n0.738442 0.250638 0.754688 V\n0.250638 0.738442 0.754688 V\n0.000000 0.000000 0.000000 V\n0.749362 0.261558 0.245312 V\n0.261558 0.749362 0.245312 V\n0.887972 0.887972 0.868689 O\n0.882399 0.341584 0.871692 O\n0.380382 0.380382 0.863586 O\n0.615107 0.615107 0.627859 O\n0.341584 0.882399 0.871692 O\n0.858570 0.374130 0.374949 O\n0.374130 0.858570 0.374949 O\n0.123818 0.123818 0.623737 O\n0.876182 0.876182 0.376263 O\n0.625870 0.141430 0.625051 O\n0.658416 0.117601 0.128308 O\n0.141430 0.625870 0.625051 O\n0.384893 0.384893 0.372141 O\n0.619618 0.619618 0.136414 O\n0.117601 0.658416 0.128308 O\n0.112028 0.112028 0.131311 O\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 3.881351732294299,
"density_atomic": 0.0961297567315112,
"volume": 301.675578780424,
"volume_molar": 6.2645958595523545,
"formula_full": "Mg8 V5 O16",
"formula_reduced": "Mg8V5O16",
"formula_anonymous": "A5B8C16",
"energy": -218.12614024,
"energy_per_atom": -7.5215910427586214,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.63414024,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0004361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.326000Z",
"spacegroup": 12
},
{
"id": "mp-726085",
"created_at": "2022-09-04T14:42:45.534400Z",
"structure_string": "Sb4 O12\n1.0\n0.000000 5.226990 5.226990\n5.226990 0.000000 5.226990\n5.226990 5.226990 0.000000\nSb O\n4 12\ndirect\n0.125000 0.625000 0.625000 Sb\n0.625000 0.125000 0.625000 Sb\n0.625000 0.625000 0.125000 Sb\n0.625000 0.625000 0.625000 Sb\n0.697460 0.697460 0.302540 O\n0.302540 0.302540 0.697460 O\n0.697460 0.302540 0.697460 O\n0.302540 0.697460 0.302540 O\n0.302540 0.697460 0.697460 O\n0.697460 0.302540 0.302540 O\n0.552540 0.552540 0.947460 O\n0.947460 0.947460 0.552540 O\n0.552540 0.947460 0.552540 O\n0.947460 0.552540 0.947460 O\n0.947460 0.552540 0.552540 O\n0.552540 0.947460 0.947460 O\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Sb",
"O"
],
"chemical_system": "O-Sb",
"density": 3.947797312532094,
"density_atomic": 0.05601895193571524,
"volume": 285.61762487739617,
"volume_molar": 10.750184628428483,
"formula_full": "Sb4 O12",
"formula_reduced": "SbO3",
"formula_anonymous": "AB3",
"energy": -97.1959447,
"energy_per_atom": -6.07474654375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.9519447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0001038,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.564000Z",
"spacegroup": 227
},
{
"id": "mp-1084800",
"created_at": "2022-09-04T14:42:45.537192Z",
"structure_string": "V3 Ge6\n1.0\n2.406817 -4.168730 0.000000\n2.406817 4.168730 0.000000\n0.000000 0.000000 6.658007\nV Ge\n3 6\ndirect\n0.500000 0.500000 0.333333 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.666667 V\n0.165465 0.834535 0.333333 Ge\n0.165465 0.330930 0.000000 Ge\n0.669070 0.834535 0.666667 Ge\n0.834535 0.165465 0.333333 Ge\n0.834535 0.669070 0.000000 Ge\n0.330930 0.165465 0.666667 Ge\n",
"nsites": 9,
"nelements": 2,
"elements": [
"V",
"Ge"
],
"chemical_system": "Ge-V",
"density": 7.316373404167832,
"density_atomic": 0.0673630012631317,
"volume": 133.6044984819548,
"volume_molar": 8.93983440030598,
"formula_full": "V3 Ge6",
"formula_reduced": "VGe2",
"formula_anonymous": "AB2",
"energy": -56.5066187,
"energy_per_atom": -6.278513188888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.5066187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.6538827,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.990000Z",
"spacegroup": 180
},
{
"id": "mp-1235366",
"created_at": "2022-09-04T14:42:45.539330Z",
"structure_string": "Sr2 Li1 O12\n1.0\n3.531272 3.113067 0.957914\n-3.887882 3.576402 -0.888027\n0.212954 0.081436 8.287604\nSr Li O\n2 1 12\ndirect\n0.812041 0.919092 0.750336 Sr\n0.183891 0.101315 0.215902 Sr\n0.277520 0.462390 0.804430 Li\n0.251802 0.879131 0.893543 O\n0.995074 0.248990 0.540667 O\n0.724838 0.087326 0.093205 O\n0.001545 0.747761 0.423935 O\n0.314940 0.081004 0.791498 O\n0.980749 0.441847 0.666179 O\n0.656973 0.951866 0.222576 O\n0.972617 0.546785 0.315902 O\n0.479205 0.569785 0.574074 O\n0.587141 0.536521 0.947734 O\n0.505560 0.386458 0.452992 O\n0.518605 0.539732 0.107026 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sr",
"Li",
"O"
],
"chemical_system": "Li-O-Sr",
"density": 3.05161722255135,
"density_atomic": 0.07367138666387893,
"volume": 203.60686392990752,
"volume_molar": 8.174327961920467,
"formula_full": "Sr2 Li1 O12",
"formula_reduced": "Sr2LiO12",
"formula_anonymous": "AB2C12",
"energy": -79.76753749,
"energy_per_atom": -5.317835832666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.83553749,
"band_gap": 0.0430999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9993839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.864000Z",
"spacegroup": 1
},
{
"id": "mp-707368",
"created_at": "2022-09-04T14:42:45.540868Z",
"structure_string": "K8 P16 H64 S8 N56 O16\n1.0\n9.922592 0.000000 0.000000\n0.000000 13.376570 0.000000\n0.000000 0.000000 13.893454\nK P H S N O\n8 16 64 8 56 16\ndirect\n0.590623 0.127270 0.393483 K\n0.090623 0.372730 0.606517 K\n0.409377 0.627270 0.106517 K\n0.909377 0.872730 0.893483 K\n0.409377 0.872730 0.606517 K\n0.909377 0.627270 0.393483 K\n0.590623 0.372730 0.893483 K\n0.090623 0.127270 0.106517 K\n0.219561 0.266211 0.345522 P\n0.719561 0.233789 0.654478 P\n0.780439 0.766211 0.154478 P\n0.280439 0.733789 0.845522 P\n0.780439 0.733789 0.654478 P\n0.280439 0.766211 0.345522 P\n0.219561 0.233789 0.845522 P\n0.719561 0.266211 0.154478 P\n0.053432 0.094327 0.365327 P\n0.553432 0.405673 0.634673 P\n0.946568 0.594327 0.134673 P\n0.446568 0.905673 0.865327 P\n0.946568 0.905673 0.634673 P\n0.446568 0.594327 0.365327 P\n0.053432 0.405673 0.865327 P\n0.553432 0.094327 0.134673 P\n0.046684 0.373718 0.396104 H\n0.546684 0.126282 0.603896 H\n0.953316 0.873718 0.103896 H\n0.453316 0.626282 0.896104 H\n0.953316 0.626282 0.603896 H\n0.453316 0.873718 0.396104 H\n0.046684 0.126282 0.896104 H\n0.546684 0.373718 0.103896 H\n0.201353 0.434565 0.394829 H\n0.701353 0.065435 0.605171 H\n0.798647 0.934565 0.105171 H\n0.298647 0.565435 0.894829 H\n0.798647 0.565435 0.605171 H\n0.298647 0.934565 0.394829 H\n0.201353 0.065435 0.894829 H\n0.701353 0.434565 0.105171 H\n0.406623 0.258377 0.246551 H\n0.906623 0.241623 0.753449 H\n0.593377 0.758377 0.253449 H\n0.093377 0.741623 0.746551 H\n0.593377 0.741623 0.753449 H\n0.093377 0.758377 0.246551 H\n0.406623 0.241623 0.746551 H\n0.906623 0.258377 0.253449 H\n0.279104 0.323158 0.196857 H\n0.779104 0.176842 0.803143 H\n0.720896 0.823158 0.303143 H\n0.220896 0.676842 0.696857 H\n0.720896 0.676842 0.803143 H\n0.220896 0.823158 0.196857 H\n0.279104 0.176842 0.696857 H\n0.779104 0.323158 0.303143 H\n0.879306 0.057436 0.463965 H\n0.379306 0.442564 0.536035 H\n0.120694 0.557436 0.036035 H\n0.620694 0.942564 0.963965 H\n0.120694 0.942564 0.536035 H\n0.620694 0.557436 0.463965 H\n0.879306 0.442564 0.963965 H\n0.379306 0.057436 0.036035 H\n0.899730 0.180784 0.456038 H\n0.399730 0.319216 0.543962 H\n0.100270 0.680784 0.043962 H\n0.600270 0.819216 0.956038 H\n0.100270 0.819216 0.543962 H\n0.600270 0.680784 0.456038 H\n0.899730 0.319216 0.956038 H\n0.399730 0.180784 0.043962 H\n0.080189 0.942494 0.284682 H\n0.580189 0.557506 0.715318 H\n0.919811 0.442494 0.215318 H\n0.419811 0.057506 0.784682 H\n0.919811 0.057506 0.715318 H\n0.419811 0.442494 0.284682 H\n0.080189 0.557506 0.784682 H\n0.580189 0.942494 0.215318 H\n0.919433 0.983184 0.285404 H\n0.419433 0.516816 0.714596 H\n0.080567 0.483184 0.214596 H\n0.580567 0.016816 0.785404 H\n0.080567 0.016816 0.714596 H\n0.580567 0.483184 0.285404 H\n0.919433 0.516816 0.785404 H\n0.419433 0.983184 0.214596 H\n0.261874 0.129168 0.493713 S\n0.761874 0.370832 0.506287 S\n0.738126 0.629168 0.006287 S\n0.238126 0.870832 0.993713 S\n0.738126 0.870832 0.506287 S\n0.238126 0.629168 0.493713 S\n0.261874 0.370832 0.993713 S\n0.761874 0.129168 0.006287 S\n0.320933 0.212309 0.422732 N\n0.820933 0.287691 0.577268 N\n0.679067 0.712309 0.077268 N\n0.179067 0.787691 0.922732 N\n0.679067 0.787691 0.577268 N\n0.179067 0.712309 0.422732 N\n0.320933 0.287691 0.922732 N\n0.820933 0.212309 0.077268 N\n0.171802 0.049816 0.435474 N\n0.671802 0.450184 0.564526 N\n0.828198 0.549816 0.064526 N\n0.328198 0.950184 0.935474 N\n0.828198 0.950184 0.564526 N\n0.328198 0.549816 0.435474 N\n0.171802 0.450184 0.935474 N\n0.671802 0.049816 0.064526 N\n0.096951 0.195249 0.310359 N\n0.596951 0.304751 0.689641 N\n0.903049 0.695249 0.189641 N\n0.403049 0.804751 0.810359 N\n0.903049 0.804751 0.689641 N\n0.403049 0.695249 0.310359 N\n0.096951 0.304751 0.810359 N\n0.596951 0.195249 0.189641 N\n0.146454 0.371836 0.378281 N\n0.646454 0.128164 0.621719 N\n0.853546 0.871836 0.121719 N\n0.353546 0.628164 0.878281 N\n0.853546 0.628164 0.621719 N\n0.353546 0.871836 0.378281 N\n0.146454 0.128164 0.878281 N\n0.646454 0.371836 0.121719 N\n0.325701 0.303920 0.260561 N\n0.825701 0.196080 0.739439 N\n0.674299 0.803920 0.239439 N\n0.174299 0.696080 0.760561 N\n0.674299 0.696080 0.739439 N\n0.174299 0.803920 0.260561 N\n0.325701 0.196080 0.760561 N\n0.825701 0.303920 0.239439 N\n0.904408 0.115172 0.417726 N\n0.404408 0.384828 0.582274 N\n0.095592 0.615172 0.082274 N\n0.595592 0.884828 0.917726 N\n0.095592 0.884828 0.582274 N\n0.595592 0.615172 0.417726 N\n0.904408 0.384828 0.917726 N\n0.404408 0.115172 0.082274 N\n0.018171 0.004144 0.287823 N\n0.518171 0.495856 0.712177 N\n0.981829 0.504144 0.212177 N\n0.481829 0.995856 0.787823 N\n0.981829 0.995856 0.712177 N\n0.481829 0.504144 0.287823 N\n0.018171 0.495856 0.787823 N\n0.518171 0.004144 0.212177 N\n0.377091 0.072036 0.532082 O\n0.877091 0.427964 0.467918 O\n0.622909 0.572036 0.967918 O\n0.122909 0.927964 0.032082 O\n0.622909 0.927964 0.467918 O\n0.122909 0.572036 0.532082 O\n0.377091 0.427964 0.032082 O\n0.877091 0.072036 0.967918 O\n0.181553 0.176946 0.570878 O\n0.681553 0.323054 0.429122 O\n0.818447 0.676946 0.929122 O\n0.318447 0.823054 0.070878 O\n0.818447 0.823054 0.429122 O\n0.318447 0.676946 0.570878 O\n0.181553 0.323054 0.070878 O\n0.681553 0.176946 0.929122 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
"K",
"P",
"H",
"S",
"N",
"O"
],
"chemical_system": "H-K-N-O-P-S",
"density": 1.95380284743289,
"density_atomic": 0.09110226054697904,
"volume": 1844.0815737318267,
"volume_molar": 6.610308815437726,
"formula_full": "K8 P16 H64 S8 N56 O16",
"formula_reduced": "KP2H8SN7O2",
"formula_anonymous": "ABC2D2E7F8",
"energy": -1014.99546475,
"energy_per_atom": -6.041639671130953,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -983.78746475,
"band_gap": 4.5052,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.534000Z",
"spacegroup": 61
},
{
"id": "mp-1176577",
"created_at": "2022-09-04T14:42:42.320908Z",
"structure_string": "Li2 V2 P8 O24\n1.0\n4.150656 5.948129 0.000000\n-4.150656 5.948129 0.000000\n0.000000 4.923841 8.800938\nLi V P O\n2 2 8 24\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.555607 0.444393 0.250000 V\n0.444393 0.555607 0.750000 V\n0.751180 0.228874 0.978208 P\n0.789397 0.808513 0.199060 P\n0.191487 0.210603 0.300940 P\n0.771126 0.248820 0.521792 P\n0.228874 0.751180 0.478208 P\n0.808513 0.789397 0.699060 P\n0.210603 0.191487 0.800940 P\n0.248820 0.771126 0.021792 P\n0.770441 0.311824 0.087879 O\n0.310039 0.149970 0.653886 O\n0.379542 0.229583 0.319890 O\n0.966373 0.198195 0.850036 O\n0.716388 0.999553 0.061637 O\n0.587729 0.348035 0.901669 O\n0.000447 0.283612 0.438363 O\n0.149970 0.310039 0.153886 O\n0.311824 0.770441 0.587879 O\n0.651965 0.412271 0.598331 O\n0.770417 0.620458 0.180110 O\n0.198195 0.966373 0.350036 O\n0.801805 0.033627 0.649964 O\n0.229583 0.379542 0.819890 O\n0.348035 0.587729 0.401669 O\n0.688176 0.229559 0.412121 O\n0.850030 0.689961 0.846114 O\n0.999553 0.716388 0.561637 O\n0.412271 0.651965 0.098331 O\n0.283612 0.000447 0.938363 O\n0.033627 0.801805 0.149964 O\n0.620458 0.770417 0.680110 O\n0.689961 0.850030 0.346114 O\n0.229559 0.688176 0.912121 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.856458119275806,
"density_atomic": 0.08284120808717321,
"volume": 434.56633276179963,
"volume_molar": 7.269498959579325,
"formula_full": "Li2 V2 P8 O24",
"formula_reduced": "LiV(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -279.57390662999995,
"energy_per_atom": -7.765941850833332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.68590663,
"band_gap": 2.2645,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.887000Z",
"spacegroup": 15
}
]
}