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=created_at&page=11543",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=11541",
"results": [
{
"id": "mp-634859",
"created_at": "2022-09-04T14:48:07.700905Z",
"structure_string": "Ca1 O2\n1.0\n-1.648015 1.648015 3.496542\n1.648015 -1.648015 3.496542\n1.648015 1.648015 -3.496542\nCa O\n1 2\ndirect\n0.500000 0.500000 0.000000 Ca\n0.891363 0.891363 0.000000 O\n0.108637 0.108637 0.000000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Ca",
"O"
],
"chemical_system": "Ca-O",
"density": 3.150819563132524,
"density_atomic": 0.0789769201397801,
"volume": 37.98578109516481,
"volume_molar": 7.625190687787648,
"formula_full": "Ca1 O2",
"formula_reduced": "CaO2",
"formula_anonymous": "AB2",
"energy": -18.52117863,
"energy_per_atom": -6.173726210000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.59117863,
"band_gap": 2.7345,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.917000Z",
"spacegroup": 139
},
{
"id": "mp-23160",
"created_at": "2022-09-04T14:48:07.703887Z",
"structure_string": "Th2 Br8\n1.0\n-4.514414 4.514414 4.127626\n4.514414 -4.514414 4.127626\n4.514414 4.514414 -4.127626\nTh Br\n2 8\ndirect\n0.250000 0.750000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.930198 0.243958 0.313760 Br\n0.866437 0.680198 0.186240 Br\n0.383563 0.069802 0.313760 Br\n0.319802 0.506042 0.186240 Br\n0.319802 0.133563 0.813760 Br\n0.756042 0.069802 0.686240 Br\n0.930198 0.616437 0.686240 Br\n0.493958 0.680198 0.813760 Br\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Th",
"Br"
],
"chemical_system": "Br-Th",
"density": 5.444811048334917,
"density_atomic": 0.029719185385862434,
"volume": 336.4829779202848,
"volume_molar": 20.26347856379927,
"formula_full": "Th2 Br8",
"formula_reduced": "ThBr4",
"formula_anonymous": "AB4",
"energy": -49.55275845,
"energy_per_atom": -4.955275845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.28075845,
"band_gap": 2.9258,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016087,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.316000Z",
"spacegroup": 141
},
{
"id": "mp-1228517",
"created_at": "2022-09-04T14:48:07.704289Z",
"structure_string": "Ba2 Ti4 O13\n1.0\n1.961149 7.293580 0.000000\n-1.961149 7.293580 0.000000\n0.000000 1.484201 9.638687\nBa Ti O\n2 4 13\ndirect\n0.423783 0.423783 0.761158 Ba\n0.576217 0.576217 0.238842 Ba\n0.131077 0.131077 0.881373 Ti\n0.868923 0.868923 0.118627 Ti\n0.168917 0.168917 0.572367 Ti\n0.831083 0.831083 0.427633 Ti\n0.113533 0.113533 0.418517 O\n0.886467 0.886467 0.581483 O\n0.381968 0.381968 0.108075 O\n0.618032 0.618032 0.891925 O\n0.155687 0.155687 0.064604 O\n0.844313 0.844313 0.935396 O\n0.064963 0.064963 0.711884 O\n0.935037 0.935037 0.288116 O\n0.236903 0.236903 0.751366 O\n0.763097 0.763097 0.248634 O\n0.305780 0.305780 0.451716 O\n0.694220 0.694220 0.548284 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 4.059601067779889,
"density_atomic": 0.06890557894986356,
"volume": 275.7396467682915,
"volume_molar": 8.739699820796476,
"formula_full": "Ba2 Ti4 O13",
"formula_reduced": "Ba2Ti4O13",
"formula_anonymous": "A2B4C13",
"energy": -150.71891529,
"energy_per_atom": -7.9325744889473695,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.78791529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0048339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.543000Z",
"spacegroup": 12
},
{
"id": "mp-1207390",
"created_at": "2022-09-04T14:48:07.704867Z",
"structure_string": "Zn2 Pt6 O8\n1.0\n5.808767 0.000000 0.000000\n0.000000 5.808767 0.000000\n0.000000 0.000000 5.808767\nZn Pt O\n2 6 8\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.250000 0.000000 0.500000 Pt\n0.750000 0.000000 0.500000 Pt\n0.500000 0.250000 0.000000 Pt\n0.500000 0.750000 0.000000 Pt\n0.000000 0.500000 0.250000 Pt\n0.000000 0.500000 0.750000 Pt\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Pt",
"O"
],
"chemical_system": "O-Pt-Zn",
"density": 12.109489860186077,
"density_atomic": 0.08163344287192191,
"volume": 195.9981036828627,
"volume_molar": 7.37705105669546,
"formula_full": "Zn2 Pt6 O8",
"formula_reduced": "ZnPt3O4",
"formula_anonymous": "AB3C4",
"energy": -90.7732258,
"energy_per_atom": -5.6733266125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.2772258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.079000Z",
"spacegroup": 223
},
{
"id": "mp-1232256",
"created_at": "2022-09-04T14:48:07.707126Z",
"structure_string": "Lu8 Mg4 Se16\n1.0\n-7.332653 0.000000 0.000000\n-0.005513 -8.489042 0.000000\n1.247947 2.140106 13.584823\nLu Mg Se\n8 4 16\ndirect\n0.863426 0.300330 0.700888 Lu\n0.136574 0.699670 0.299112 Lu\n0.757962 0.125251 0.000199 Lu\n0.242038 0.874749 0.999801 Lu\n0.631603 0.445703 0.298319 Lu\n0.368397 0.554297 0.701681 Lu\n0.631569 0.953675 0.300545 Lu\n0.368431 0.046325 0.699455 Lu\n0.867101 0.800726 0.702160 Mg\n0.132899 0.199274 0.297840 Mg\n0.751486 0.624625 0.998169 Mg\n0.248514 0.375375 0.001831 Mg\n0.901163 0.351547 0.895863 Se\n0.098837 0.648453 0.104137 Se\n0.895680 0.845672 0.891974 Se\n0.104320 0.154328 0.108026 Se\n0.819913 0.218990 0.375690 Se\n0.180087 0.781010 0.624310 Se\n0.812115 0.718962 0.376932 Se\n0.187885 0.281038 0.623068 Se\n0.691343 0.025797 0.624193 Se\n0.308657 0.974203 0.375807 Se\n0.690728 0.536675 0.624960 Se\n0.309272 0.463325 0.375040 Se\n0.601233 0.899445 0.104740 Se\n0.398767 0.100555 0.895260 Se\n0.599537 0.403231 0.103200 Se\n0.400463 0.596769 0.896800 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Lu",
"Mg",
"Se"
],
"chemical_system": "Lu-Mg-Se",
"density": 5.420434491812136,
"density_atomic": 0.03311190986964195,
"volume": 845.6171845789931,
"volume_molar": 18.18723469503428,
"formula_full": "Lu8 Mg4 Se16",
"formula_reduced": "Lu2MgSe4",
"formula_anonymous": "AB2C4",
"energy": -147.83236334,
"energy_per_atom": -5.279727262142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.28036334,
"band_gap": 2.2501,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.275000Z",
"spacegroup": 2
},
{
"id": "mp-1516815",
"created_at": "2022-09-04T14:48:07.711212Z",
"structure_string": "Ba8 Dy4 Bi4 O24\n1.0\n8.705343 0.000000 0.000000\n0.000000 8.705343 0.000000\n0.000000 0.000000 8.705343\nBa Dy Bi O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.000000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Dy\n0.250000 0.750000 0.750000 Dy\n0.750000 0.250000 0.750000 Dy\n0.750000 0.750000 0.250000 Dy\n0.750000 0.750000 0.750000 Bi\n0.750000 0.250000 0.250000 Bi\n0.250000 0.750000 0.250000 Bi\n0.250000 0.250000 0.750000 Bi\n0.233060 0.269221 0.505881 O\n0.233060 0.730779 0.494119 O\n0.766940 0.269221 0.494119 O\n0.766940 0.730779 0.505881 O\n0.269221 0.505881 0.233060 O\n0.730779 0.494119 0.233060 O\n0.269221 0.494119 0.766940 O\n0.730779 0.505881 0.766940 O\n0.505881 0.233060 0.269221 O\n0.494119 0.233060 0.730779 O\n0.494119 0.766940 0.269221 O\n0.505881 0.766940 0.730779 O\n0.266940 0.230779 0.994119 O\n0.266940 0.769221 0.005881 O\n0.733060 0.230779 0.005881 O\n0.733060 0.769221 0.994119 O\n0.230779 0.994119 0.266940 O\n0.769221 0.005881 0.266940 O\n0.230779 0.005881 0.733060 O\n0.769221 0.994119 0.733060 O\n0.994119 0.266940 0.230779 O\n0.005881 0.266940 0.769221 O\n0.005881 0.733060 0.230779 O\n0.994119 0.733060 0.769221 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Dy",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Dy-O",
"density": 7.471914307548024,
"density_atomic": 0.060632060712561865,
"volume": 659.7169802561688,
"volume_molar": 9.932271292161973,
"formula_full": "Ba8 Dy4 Bi4 O24",
"formula_reduced": "Ba2DyBiO6",
"formula_anonymous": "ABC2D6",
"energy": -281.24861144,
"energy_per_atom": -7.031215286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.76061144,
"band_gap": 1.7331,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.352000Z",
"spacegroup": 201
},
{
"id": "mp-1217356",
"created_at": "2022-09-04T14:48:07.714415Z",
"structure_string": "Th1 Co2 Ni3\n1.0\n2.414821 -4.365939 0.000000\n2.414821 4.365939 0.000000\n0.000000 0.000000 4.021363\nTh Co Ni\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Th\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.500000 Ni\n0.168180 0.831820 0.000000 Ni\n0.831820 0.168180 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Co",
"Ni"
],
"chemical_system": "Co-Ni-Th",
"density": 10.30045209728826,
"density_atomic": 0.07075960004872038,
"volume": 84.79414801481066,
"volume_molar": 8.510704916157739,
"formula_full": "Th1 Co2 Ni3",
"formula_reduced": "ThCo2Ni3",
"formula_anonymous": "AB2C3",
"energy": -40.78193336,
"energy_per_atom": -6.7969888933333324,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.78193336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9874696,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.756000Z",
"spacegroup": 65
},
{
"id": "mp-1383",
"created_at": "2022-09-04T14:48:07.718030Z",
"structure_string": "U2 Co4\n1.0\n0.000000 3.456970 3.456970\n3.456970 0.000000 3.456970\n3.456970 3.456970 0.000000\nU Co\n2 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n",
"nsites": 6,
"nelements": 2,
"elements": [
"U",
"Co"
],
"chemical_system": "Co-U",
"density": 14.304889851439599,
"density_atomic": 0.07261635116122774,
"volume": 82.62601885184776,
"volume_molar": 8.293091932737346,
"formula_full": "U2 Co4",
"formula_reduced": "UCo2",
"formula_anonymous": "AB2",
"energy": -52.48704423,
"energy_per_atom": -8.747840705,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.48704423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2458614,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:27.210000Z",
"spacegroup": 227
},
{
"id": "mp-1093920",
"created_at": "2022-09-04T14:48:07.719075Z",
"structure_string": "Tc2 Ge1 Sb1\n1.0\n-4.918383 5.552828 7.861002\n4.918383 -5.552828 7.861002\n4.918383 5.552828 -7.861002\nTc Ge Sb\n2 1 1\ndirect\n0.000000 0.240458 0.240458 Tc\n0.000000 0.759542 0.759542 Tc\n0.000000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tc",
"Ge",
"Sb"
],
"chemical_system": "Ge-Sb-Tc",
"density": 0.754891338411733,
"density_atomic": 0.004657850307368107,
"volume": 858.7652535060058,
"volume_molar": 129.29013091025627,
"formula_full": "Tc2 Ge1 Sb1",
"formula_reduced": "Tc2GeSb",
"formula_anonymous": "ABC2",
"energy": -19.21074777,
"energy_per_atom": -4.8026869425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.01874777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.6673516,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.922000Z",
"spacegroup": 71
},
{
"id": "mp-770036",
"created_at": "2022-09-04T14:48:07.721652Z",
"structure_string": "Li4 Mn3 V2 Cr3 O16\n1.0\n5.862217 0.000000 0.000000\n-2.875948 5.135475 0.000000\n-0.009384 -0.093585 9.509043\nLi Mn V Cr O\n4 3 2 3 16\ndirect\n0.333829 0.663347 0.100968 Li\n0.002067 0.007194 0.004292 Li\n0.000758 0.004170 0.505926 Li\n0.663593 0.323910 0.605021 Li\n0.170690 0.341344 0.785027 Mn\n0.336883 0.171272 0.286687 Mn\n0.828374 0.168017 0.285462 Mn\n0.330889 0.677623 0.512664 V\n0.669696 0.347218 0.009482 V\n0.169354 0.830155 0.787390 Cr\n0.661514 0.830107 0.787082 Cr\n0.828663 0.659394 0.285752 Cr\n0.154966 0.805342 0.411698 O\n0.476381 0.955427 0.656195 O\n0.329849 0.657221 0.892690 O\n0.003761 0.010063 0.692290 O\n0.000039 0.002059 0.192454 O\n0.670594 0.840810 0.401719 O\n0.038097 0.514326 0.661655 O\n0.470266 0.511997 0.658317 O\n0.837392 0.671604 0.903752 O\n0.162135 0.325776 0.399508 O\n0.539615 0.493232 0.145029 O\n0.960623 0.468965 0.161978 O\n0.664643 0.327091 0.391294 O\n0.335381 0.175942 0.902368 O\n0.522633 0.038830 0.162352 O\n0.837017 0.177563 0.903111 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O-V",
"density": 4.097745260715174,
"density_atomic": 0.0978089755486357,
"volume": 286.27229600290565,
"volume_molar": 6.157043079349583,
"formula_full": "Li4 Mn3 V2 Cr3 O16",
"formula_reduced": "Li4Mn3V2Cr3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -225.08370998000004,
"energy_per_atom": -8.038703927857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.69070998,
"band_gap": 0.6577999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0000463,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.155000Z",
"spacegroup": 1
},
{
"id": "mp-567832",
"created_at": "2022-09-04T14:48:07.722163Z",
"structure_string": "Ti2 Te2\n1.0\n1.835455 -3.179102 0.000000\n1.835455 3.179102 0.000000\n0.000000 0.000000 7.302053\nTi Te\n2 2\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ti",
"Te"
],
"chemical_system": "Te-Ti",
"density": 6.838350612027851,
"density_atomic": 0.04693932188513546,
"volume": 85.21639937168975,
"volume_molar": 12.82962880191728,
"formula_full": "Ti2 Te2",
"formula_reduced": "TiTe",
"formula_anonymous": "AB",
"energy": -25.35008866,
"energy_per_atom": -6.337522165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.50608866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.408000Z",
"spacegroup": 194
},
{
"id": "mp-759560",
"created_at": "2022-09-04T14:48:07.724781Z",
"structure_string": "Li2 Ti12 O24\n1.0\n9.606977 0.000000 0.000000\n0.000000 5.861897 0.000000\n0.000000 1.312241 7.690944\nLi Ti O\n2 12 24\ndirect\n0.036453 0.957941 0.229288 Li\n0.536453 0.042059 0.770712 Li\n0.645545 0.857534 0.424445 Ti\n0.362479 0.636006 0.566335 Ti\n0.366936 0.971217 0.236347 Ti\n0.854710 0.674369 0.086539 Ti\n0.866936 0.028783 0.763653 Ti\n0.862479 0.363994 0.433665 Ti\n0.136804 0.807380 0.900614 Ti\n0.145545 0.142466 0.575555 Ti\n0.136837 0.478091 0.237967 Ti\n0.636804 0.192620 0.099386 Ti\n0.636837 0.521909 0.762033 Ti\n0.354710 0.325631 0.913461 Ti\n0.771831 0.054548 0.527814 O\n0.534444 0.795114 0.648682 O\n0.271831 0.945452 0.472186 O\n0.726023 0.551757 0.525334 O\n0.728922 0.883655 0.191924 O\n0.464433 0.038176 0.012464 O\n0.465749 0.701827 0.350943 O\n0.964433 0.961824 0.987536 O\n0.964766 0.637643 0.312331 O\n0.965749 0.298173 0.649057 O\n0.226023 0.448243 0.474666 O\n0.216511 0.793545 0.146513 O\n0.771695 0.718979 0.855541 O\n0.775437 0.378454 0.193074 O\n0.035074 0.533900 0.016800 O\n0.035851 0.871872 0.685715 O\n0.034444 0.204886 0.351318 O\n0.535074 0.466100 0.983200 O\n0.535851 0.128128 0.314285 O\n0.271695 0.281021 0.144459 O\n0.275437 0.621546 0.806926 O\n0.716511 0.206455 0.853487 O\n0.464766 0.362357 0.687669 O\n0.228922 0.116345 0.808076 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.727624130505046,
"density_atomic": 0.08773623897244374,
"volume": 433.11635471330226,
"volume_molar": 6.86391487774104,
"formula_full": "Li2 Ti12 O24",
"formula_reduced": "LiTi6O12",
"formula_anonymous": "AB6C12",
"energy": -345.12825554,
"energy_per_atom": -9.082322514210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.64025553999994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.0133174,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.022000Z",
"spacegroup": 4
}
]
}