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=-formula_anonymous&page=31",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=29",
"results": [
{
"id": "mp-1227087",
"created_at": "2022-09-04T14:39:06.765490Z",
"structure_string": "Ca1 La1 V1 Fe1 O6\n1.0\n0.000000 3.906912 3.906912\n3.906912 0.000000 3.906912\n3.906912 3.906912 0.000000\nCa La V Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.746927 0.746927 0.253073 O\n0.253073 0.746927 0.253073 O\n0.746927 0.253073 0.253073 O\n0.253073 0.253073 0.746927 O\n0.746927 0.253073 0.746927 O\n0.253073 0.746927 0.746927 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ca",
"La",
"V",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O-V",
"density": 5.315154373381025,
"density_atomic": 0.08384344542629993,
"volume": 119.2699077328615,
"volume_molar": 7.182601727995044,
"formula_full": "Ca1 La1 V1 Fe1 O6",
"formula_reduced": "CaLaVFeO6",
"formula_anonymous": "ABCDE6",
"energy": -81.83445217,
"energy_per_atom": -8.183445217000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.75645217,
"band_gap": 1.0776000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000195,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.237000Z",
"spacegroup": 216
},
{
"id": "mp-1522614",
"created_at": "2022-09-04T14:40:59.060807Z",
"structure_string": "Ba1 Ca1 Sm1 Nb1 O6\n1.0\n0.000000 -4.288142 -4.288142\n4.288142 0.000000 -4.288142\n4.288142 -4.288142 0.000000\nBa Ca Sm Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Nb\n0.765539 0.234461 0.234461 O\n0.234461 0.765539 0.765539 O\n0.765539 0.234461 0.765539 O\n0.234461 0.765539 0.234461 O\n0.765539 0.765539 0.234461 O\n0.234461 0.234461 0.765539 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ba-Ca-Nb-O-Sm",
"density": 5.440301963991341,
"density_atomic": 0.06341069732543075,
"volume": 157.70209793907307,
"volume_molar": 9.49704231936404,
"formula_full": "Ba1 Ca1 Sm1 Nb1 O6",
"formula_reduced": "BaCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.24425318,
"energy_per_atom": -8.124425318,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.12225318,
"band_gap": 2.8486,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.927000Z",
"spacegroup": 216
},
{
"id": "mp-1044078",
"created_at": "2022-09-04T14:39:08.338148Z",
"structure_string": "La4 Zn4 Fe4 Ag4 O24\n1.0\n-0.000287 5.181543 -0.090766\n0.000897 -0.317429 17.864672\n5.527526 -0.000299 0.000273\nLa Zn Fe Ag O\n4 4 4 4 24\ndirect\n0.969847 0.127530 0.065270 La\n0.969859 0.627525 0.065267 La\n0.469974 0.377518 0.434535 La\n0.470001 0.877514 0.434535 La\n0.535225 0.123500 0.564687 Zn\n0.535241 0.623493 0.564665 Zn\n0.035181 0.373528 0.935396 Zn\n0.035198 0.873532 0.935352 Zn\n0.003815 0.501462 0.505658 Fe\n0.503859 0.751544 0.994309 Fe\n0.003825 0.001503 0.505604 Fe\n0.503812 0.251524 0.994330 Fe\n0.994388 0.251586 0.507840 Ag\n0.994433 0.751574 0.507845 Ag\n0.494291 0.001586 0.992171 Ag\n0.494259 0.501594 0.992210 Ag\n0.673812 0.344361 0.041460 O\n0.673798 0.844325 0.041422 O\n0.173876 0.094329 0.458737 O\n0.173821 0.594320 0.458850 O\n0.192053 0.453031 0.191157 O\n0.192071 0.953017 0.191146 O\n0.692044 0.203074 0.309083 O\n0.692052 0.703061 0.309087 O\n0.208449 0.280254 0.202488 O\n0.208477 0.780229 0.202468 O\n0.708524 0.030278 0.297391 O\n0.708561 0.530279 0.297403 O\n0.886606 0.403904 0.566201 O\n0.886554 0.903877 0.566229 O\n0.387079 0.153830 0.933442 O\n0.387069 0.653823 0.933460 O\n0.267237 0.300050 0.736627 O\n0.267338 0.800009 0.736718 O\n0.767266 0.049974 0.763229 O\n0.767323 0.549950 0.763211 O\n0.267971 0.464368 0.721457 O\n0.268056 0.964355 0.721444 O\n0.768389 0.214401 0.778805 O\n0.768369 0.714384 0.778807 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"La",
"Zn",
"Fe",
"Ag",
"O"
],
"chemical_system": "Ag-Fe-La-O-Zn",
"density": 6.025593776657649,
"density_atomic": 0.07820062846772662,
"volume": 511.5048406101748,
"volume_molar": 7.700885373939592,
"formula_full": "La4 Zn4 Fe4 Ag4 O24",
"formula_reduced": "LaZnFeAgO6",
"formula_anonymous": "ABCDE6",
"energy": -259.47259566,
"energy_per_atom": -6.486814891500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -233.96059566,
"band_gap": 0.1311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0021046,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.137000Z",
"spacegroup": 7
},
{
"id": "mp-1519155",
"created_at": "2022-09-04T14:39:29.673494Z",
"structure_string": "Ba4 Ce4 Eu4 W4 O24\n1.0\n8.823897 0.000000 0.000000\n0.000000 8.806700 0.000000\n0.000000 0.000000 8.782735\nBa Ce Eu W O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.750580 0.748841 0.750462 Ce\n0.249420 0.251159 0.750462 Ce\n0.249420 0.748841 0.249538 Ce\n0.750580 0.251159 0.249538 Ce\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.249257 0.250847 0.250423 W\n0.750743 0.749153 0.250423 W\n0.750743 0.250847 0.749577 W\n0.249257 0.749153 0.749577 W\n0.012573 0.211781 0.283466 O\n0.987427 0.788219 0.283466 O\n0.987427 0.211781 0.716534 O\n0.012573 0.788219 0.716534 O\n0.288004 0.016456 0.205724 O\n0.288004 0.983544 0.794276 O\n0.711996 0.983544 0.205724 O\n0.711996 0.016456 0.794276 O\n0.207531 0.287309 0.013375 O\n0.792469 0.287309 0.986625 O\n0.207531 0.712691 0.986625 O\n0.792469 0.712691 0.013375 O\n0.487835 0.292022 0.212032 O\n0.512165 0.707978 0.212032 O\n0.512165 0.292022 0.787968 O\n0.487835 0.707978 0.787968 O\n0.212431 0.483655 0.292634 O\n0.212431 0.516345 0.707366 O\n0.787569 0.516345 0.292634 O\n0.787569 0.483655 0.707366 O\n0.289371 0.217201 0.485469 O\n0.710629 0.217201 0.514531 O\n0.289371 0.782799 0.514531 O\n0.710629 0.782799 0.485469 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ce",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Ce-Eu-O-W",
"density": 6.902413620911925,
"density_atomic": 0.05860795662425292,
"volume": 682.5011876194187,
"volume_molar": 10.275295551778273,
"formula_full": "Ba4 Ce4 Eu4 W4 O24",
"formula_reduced": "BaCeEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -169.53505685,
"energy_per_atom": -4.23837642125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.29505685,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.8600689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.994000Z",
"spacegroup": 16
},
{
"id": "mp-1522018",
"created_at": "2022-09-04T14:42:02.568776Z",
"structure_string": "K1 Pr1 Al1 Bi1 O6\n1.0\n0.000000 -4.009601 -4.009601\n4.009601 0.000000 -4.009601\n4.009601 -4.009601 0.000000\nK Pr Al Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Bi\n0.761617 0.238383 0.238383 O\n0.238383 0.761617 0.761617 O\n0.761617 0.238383 0.761617 O\n0.238383 0.761617 0.238383 O\n0.761617 0.761617 0.238383 O\n0.238383 0.238383 0.761617 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"Al",
"Bi",
"O"
],
"chemical_system": "Al-Bi-K-O-Pr",
"density": 6.594096482624454,
"density_atomic": 0.07756513120416986,
"volume": 128.92391007084902,
"volume_molar": 7.763979337762343,
"formula_full": "K1 Pr1 Al1 Bi1 O6",
"formula_reduced": "KPrAlBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.39928799,
"energy_per_atom": -6.739928799,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.27728799,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.011000Z",
"spacegroup": 216
},
{
"id": "mp-1518342",
"created_at": "2022-09-04T14:39:29.798735Z",
"structure_string": "Ba1 Ca1 Sn1 W1 O6\n1.0\n0.000000 -4.225850 -4.225850\n4.225850 -0.000000 -4.225850\n4.225850 -4.225850 0.000000\nBa Ca Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.730917 0.269083 0.269083 O\n0.269083 0.730917 0.730917 O\n0.730917 0.269083 0.730917 O\n0.269083 0.730917 0.269083 O\n0.730917 0.730917 0.269083 O\n0.269083 0.269083 0.730917 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sn",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sn-W",
"density": 6.336693599410971,
"density_atomic": 0.06625639042084341,
"volume": 150.9288377541033,
"volume_molar": 9.089147056984125,
"formula_full": "Ba1 Ca1 Sn1 W1 O6",
"formula_reduced": "BaCaSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -75.92014503,
"energy_per_atom": -7.592014503,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.36014503,
"band_gap": 2.5834999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.410000Z",
"spacegroup": 216
},
{
"id": "mp-1519436",
"created_at": "2022-09-04T14:39:44.959907Z",
"structure_string": "K1 Pr1 V1 W1 O6\n1.0\n-0.000000 -4.016172 -4.016172\n4.016172 -0.000000 -4.016172\n4.016172 -4.016172 -0.000000\nK Pr V W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n-0.000000 -0.000000 -0.000000 V\n0.500000 0.500000 0.500000 W\n0.742333 0.257667 0.257667 O\n0.257667 0.742333 0.742333 O\n0.742333 0.257667 0.742333 O\n0.257667 0.742333 0.257667 O\n0.742333 0.742333 0.257667 O\n0.257667 0.257667 0.742333 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Pr",
"V",
"W",
"O"
],
"chemical_system": "K-O-Pr-V-W",
"density": 6.5466533760583605,
"density_atomic": 0.07718503267316901,
"volume": 129.55879726505825,
"volume_molar": 7.802213138264838,
"formula_full": "K1 Pr1 V1 W1 O6",
"formula_reduced": "KPrVWO6",
"formula_anonymous": "ABCDE6",
"energy": -83.43189796000001,
"energy_per_atom": -8.343189796,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.17189796,
"band_gap": 0.4008000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.310000Z",
"spacegroup": 216
},
{
"id": "mp-1519497",
"created_at": "2022-09-04T14:39:16.435632Z",
"structure_string": "K4 Sr4 Nd4 Mn4 O24\n1.0\n8.426559 0.000000 0.000000\n0.000000 8.414896 0.000000\n0.000000 0.000000 8.433225\nK Sr Nd Mn O\n4 4 4 4 24\ndirect\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.975139 0.240389 0.259072 O\n0.024861 0.759611 0.259072 O\n0.024861 0.240389 0.740928 O\n0.975139 0.759611 0.740928 O\n0.260713 0.977113 0.224353 O\n0.260713 0.022887 0.775647 O\n0.739287 0.022887 0.224353 O\n0.739287 0.977113 0.775647 O\n0.238590 0.246910 0.976336 O\n0.761410 0.246910 0.023664 O\n0.238590 0.753090 0.023664 O\n0.761410 0.753090 0.976336 O\n0.524861 0.259611 0.240928 O\n0.475139 0.740389 0.240928 O\n0.475139 0.259611 0.759072 O\n0.524861 0.740389 0.759072 O\n0.239287 0.522887 0.275647 O\n0.239287 0.477113 0.724353 O\n0.760713 0.477113 0.275647 O\n0.760713 0.522887 0.724353 O\n0.261410 0.253090 0.523664 O\n0.738590 0.253090 0.476336 O\n0.261410 0.746910 0.476336 O\n0.738590 0.746910 0.523664 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "K-Mn-Nd-O-Sr",
"density": 4.686196533321011,
"density_atomic": 0.06689093783909471,
"volume": 597.9883268525773,
"volume_molar": 9.00292469285777,
"formula_full": "K4 Sr4 Nd4 Mn4 O24",
"formula_reduced": "KSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -278.90158808,
"energy_per_atom": -6.972539702000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.74158808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.021000Z",
"spacegroup": 48
},
{
"id": "mp-1518022",
"created_at": "2022-09-04T14:39:14.403097Z",
"structure_string": "K1 Nd1 Fe1 Sn1 O6\n1.0\n-0.000000 -3.997836 -3.997836\n3.997836 0.000000 -3.997836\n3.997836 -3.997836 -0.000000\nK Nd Fe Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n-0.000000 -0.000000 -0.000000 Fe\n0.500000 0.500000 0.500000 Sn\n0.755580 0.244420 0.244420 O\n0.244420 0.755580 0.755580 O\n0.755580 0.244420 0.755580 O\n0.244420 0.755580 0.244420 O\n0.755580 0.755580 0.244420 O\n0.244420 0.244420 0.755580 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Nd",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-K-Nd-O-Sn",
"density": 5.897886622445031,
"density_atomic": 0.07825193419302268,
"volume": 127.79236836923641,
"volume_molar": 7.695836303733134,
"formula_full": "K1 Nd1 Fe1 Sn1 O6",
"formula_reduced": "KNdFeSnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.59775841999999,
"energy_per_atom": -6.959775841999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.21975842,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0725504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.946000Z",
"spacegroup": 216
},
{
"id": "mp-1522961",
"created_at": "2022-09-04T14:42:26.321457Z",
"structure_string": "Na1 Sr1 Nb1 Sb1 O6\n1.0\n-0.000000 -4.116692 -4.116692\n4.116692 0.000000 -4.116692\n4.116692 -4.116692 0.000000\nNa Sr Nb Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 Sb\n0.756055 0.243945 0.243945 O\n0.243945 0.756055 0.756055 O\n0.756055 0.243945 0.756055 O\n0.243945 0.756055 0.243945 O\n0.756055 0.756055 0.243945 O\n0.243945 0.243945 0.756055 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Nb",
"Sb",
"O"
],
"chemical_system": "Na-Nb-O-Sb-Sr",
"density": 5.013455174540828,
"density_atomic": 0.07166793283129833,
"volume": 139.53241854400005,
"volume_molar": 8.402838650552026,
"formula_full": "Na1 Sr1 Nb1 Sb1 O6",
"formula_reduced": "NaSrNbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.38565752,
"energy_per_atom": -7.2385657519999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.26365752,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.02e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.787000Z",
"spacegroup": 216
},
{
"id": "mp-697833",
"created_at": "2022-09-04T14:41:01.788609Z",
"structure_string": "Sr2 La2 Fe2 Ru2 O12\n1.0\n5.638688 0.000000 0.000000\n0.000000 5.634577 0.000000\n0.000000 5.617743 7.927011\nSr La Fe Ru O\n2 2 2 2 12\ndirect\n0.275831 0.755714 0.249455 Sr\n0.724169 0.755714 0.749455 Sr\n0.784621 0.239931 0.249736 La\n0.215379 0.239931 0.749736 La\n0.252730 0.499897 0.999849 Fe\n0.747270 0.499897 0.499849 Fe\n0.251127 0.000126 0.500060 Ru\n0.748873 0.000126 0.000060 Ru\n0.741145 0.667755 0.249505 O\n0.468219 0.237972 0.541707 O\n0.469392 0.825293 0.957638 O\n0.980131 0.189327 0.539331 O\n0.978203 0.768429 0.961861 O\n0.235033 0.315555 0.250859 O\n0.258855 0.667755 0.749505 O\n0.531781 0.237972 0.041707 O\n0.530608 0.825293 0.457638 O\n0.019869 0.189327 0.039331 O\n0.021797 0.768429 0.461861 O\n0.764967 0.315555 0.750859 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-La-O-Ru-Sr",
"density": 6.322104623868752,
"density_atomic": 0.07941108900853111,
"volume": 251.85399482245364,
"volume_molar": 7.583501038945635,
"formula_full": "Sr2 La2 Fe2 Ru2 O12",
"formula_reduced": "SrLaFeRuO6",
"formula_anonymous": "ABCDE6",
"energy": -158.40456244,
"energy_per_atom": -7.920228122,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.64856244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0016764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.193000Z",
"spacegroup": 7
},
{
"id": "mp-1223516",
"created_at": "2022-09-04T14:40:09.968803Z",
"structure_string": "K2 V2 Ni2 O2 F12\n1.0\n-3.781409 3.802791 5.313923\n3.781409 -3.802791 5.313923\n3.781409 3.802791 -5.313923\nK V Ni O F\n2 2 2 2 12\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.580116 0.830116 0.750000 O\n0.419884 0.169884 0.250000 O\n0.068894 0.818894 0.250000 F\n0.692743 0.442743 0.250000 F\n0.061076 0.805732 0.625488 F\n0.680244 0.435588 0.874512 F\n0.680244 0.805732 0.244656 F\n0.061076 0.435588 0.255344 F\n0.931106 0.181106 0.750000 F\n0.307257 0.557257 0.750000 F\n0.938924 0.194268 0.374512 F\n0.319756 0.564412 0.125488 F\n0.319756 0.194268 0.755344 F\n0.938924 0.564412 0.744656 F\n",
"nsites": 20,
"nelements": 5,
"elements": [
"K",
"V",
"Ni",
"O",
"F"
],
"chemical_system": "F-K-Ni-O-V",
"density": 3.0284511416711584,
"density_atomic": 0.06543327177846887,
"volume": 305.65489782800523,
"volume_molar": 9.203484093518329,
"formula_full": "K2 V2 Ni2 O2 F12",
"formula_reduced": "KVNiOF6",
"formula_anonymous": "ABCDE6",
"energy": -112.71413121,
"energy_per_atom": -5.6357065605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.31413121,
"band_gap": 0.1426,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9153528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.181000Z",
"spacegroup": 74
}
]
}