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=id&page=10120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=id&page=10118",
"results": [
{
"id": "mp-752935",
"created_at": "2022-09-04T14:42:54.264928Z",
"structure_string": "Li2 Fe4 O8\n1.0\n2.975710 5.132662 0.000000\n-2.975710 5.132662 0.000000\n0.000000 0.114485 5.087434\nLi Fe O\n2 4 8\ndirect\n0.830983 0.169017 0.250000 Li\n0.169017 0.830983 0.750000 Li\n0.138259 0.398048 0.246067 Fe\n0.601952 0.861741 0.253933 Fe\n0.398048 0.138259 0.746067 Fe\n0.861741 0.601952 0.753933 Fe\n0.036130 0.269603 0.934978 O\n0.504814 0.786127 0.906309 O\n0.963870 0.730397 0.065022 O\n0.495186 0.213873 0.093691 O\n0.269603 0.036130 0.434978 O\n0.786127 0.504814 0.406309 O\n0.213873 0.495186 0.593691 O\n0.730397 0.963870 0.565022 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.902885667565672,
"density_atomic": 0.09008780009194946,
"volume": 155.403950209803,
"volume_molar": 6.6847461630247516,
"formula_full": "Li2 Fe4 O8",
"formula_reduced": "Li(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -99.88456822,
"energy_per_atom": -7.1346120157142865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.36456822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.889000Z",
"spacegroup": 15
},
{
"id": "mp-752936",
"created_at": "2022-09-04T14:45:43.109276Z",
"structure_string": "Li6 Mn3 F18\n1.0\n4.288609 -7.428088 0.000000\n4.288609 7.428088 0.000000\n0.000000 0.000000 4.659197\nLi Mn F\n6 3 18\ndirect\n0.000000 0.643826 0.000000 Li\n0.000000 0.308139 0.500000 Li\n0.356174 0.356174 0.000000 Li\n0.308139 0.000000 0.500000 Li\n0.691861 0.691861 0.500000 Li\n0.643826 0.000000 0.000000 Li\n0.333333 0.666667 0.512017 Mn\n0.000000 0.000000 0.000000 Mn\n0.666667 0.333333 0.487983 Mn\n0.098511 0.892243 0.779378 F\n0.229320 0.768318 0.288922 F\n0.127740 0.556317 0.734255 F\n0.428578 0.872260 0.734255 F\n0.231682 0.461002 0.288922 F\n0.107757 0.206268 0.779378 F\n0.206268 0.107757 0.220622 F\n0.443683 0.571422 0.734255 F\n0.538998 0.770680 0.288922 F\n0.461002 0.231682 0.711078 F\n0.571422 0.443683 0.265745 F\n0.793732 0.901489 0.779378 F\n0.556317 0.127740 0.265745 F\n0.770680 0.538998 0.711078 F\n0.901489 0.793732 0.220622 F\n0.768318 0.229320 0.711078 F\n0.872260 0.428578 0.265745 F\n0.892243 0.098511 0.220622 F\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.067869215234326,
"density_atomic": 0.09095554951507429,
"volume": 296.8482972611278,
"volume_molar": 6.62097122397346,
"formula_full": "Li6 Mn3 F18",
"formula_reduced": "Li2MnF6",
"formula_anonymous": "AB2C6",
"energy": -150.77993737,
"energy_per_atom": -5.584442124814815,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.45993737,
"band_gap": 2.9792,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0019581,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.566000Z",
"spacegroup": 150
},
{
"id": "mp-752937",
"created_at": "2022-09-04T14:40:57.626349Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n3.857066 -0.000100 -0.000001\n-1.928663 5.032077 0.000013\n-0.000003 0.000024 10.144474\nLi V O F\n2 4 4 6\ndirect\n0.194050 0.387947 0.250005 Li\n0.805936 0.612027 0.750003 Li\n0.148623 0.297248 0.557690 V\n0.148617 0.297236 0.942315 V\n0.851376 0.702752 0.057703 V\n0.851385 0.702768 0.442300 V\n0.313270 0.626566 0.440599 O\n0.313278 0.626584 0.059382 O\n0.686716 0.373407 0.940602 O\n0.686732 0.373436 0.559389 O\n0.046583 0.093126 0.117588 F\n0.046593 0.093121 0.382430 F\n0.230011 0.460105 0.749999 F\n0.769993 0.539900 0.249982 F\n0.953422 0.906893 0.617583 F\n0.953415 0.906880 0.882431 F\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.3366861199329927,
"density_atomic": 0.08126254443162198,
"volume": 196.8926780709301,
"volume_molar": 7.410721387228164,
"formula_full": "Li2 V4 O4 F6",
"formula_reduced": "LiV2O2F3",
"formula_anonymous": "AB2C2D3",
"energy": -117.37293672,
"energy_per_atom": -7.335808545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.05293672,
"band_gap": 1.1353000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.884000Z",
"spacegroup": 63
},
{
"id": "mp-752938",
"created_at": "2022-09-04T14:43:51.052555Z",
"structure_string": "Li2 Mn2 F6\n1.0\n5.167355 -2.698870 0.000000\n5.167355 2.698870 0.000000\n3.757756 0.000000 4.456986\nLi Mn F\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.597497 0.902503 F\n0.402503 0.097497 0.750000 F\n0.097497 0.750000 0.402503 F\n0.902503 0.250000 0.597497 F\n0.597497 0.902503 0.250000 F\n0.750000 0.402503 0.097497 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.175743147147818,
"density_atomic": 0.08044118686881198,
"volume": 124.314426343666,
"volume_molar": 7.486389739402089,
"formula_full": "Li2 Mn2 F6",
"formula_reduced": "LiMnF3",
"formula_anonymous": "ABC3",
"energy": -63.74343016,
"energy_per_atom": -6.374343016,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.63543016,
"band_gap": 3.1386000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0192488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.554000Z",
"spacegroup": 167
},
{
"id": "mp-752939",
"created_at": "2022-09-04T14:42:55.036621Z",
"structure_string": "Fe2 O2 F2\n1.0\n3.191405 -3.574784 0.000000\n3.191405 3.574784 0.000000\n0.000000 0.000000 3.074399\nFe O F\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.300180 0.300180 0.000000 O\n0.699820 0.699820 0.000000 O\n0.191566 0.808434 0.500000 F\n0.808434 0.191566 0.500000 F\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.300784360726549,
"density_atomic": 0.08553213208523829,
"volume": 70.14907560144313,
"volume_molar": 7.0407934575962035,
"formula_full": "Fe2 O2 F2",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -42.68307124,
"energy_per_atom": -7.113845206666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.87307124,
"band_gap": 0.5958999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.113000Z",
"spacegroup": 65
},
{
"id": "mp-752940",
"created_at": "2022-09-04T14:40:23.269405Z",
"structure_string": "Li2 Cr1 Co1 O4\n1.0\n2.929704 0.000000 0.000000\n0.000000 5.135691 0.000000\n0.000000 1.730257 4.864742\nLi Cr Co O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Co\n0.000000 0.243870 0.271219 O\n0.500000 0.740903 0.270444 O\n0.500000 0.259097 0.729556 O\n0.000000 0.756130 0.728781 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.2834046703211035,
"density_atomic": 0.10929682466762754,
"volume": 73.19517309243027,
"volume_molar": 5.509895441439744,
"formula_full": "Li2 Cr1 Co1 O4",
"formula_reduced": "Li2CrCoO4",
"formula_anonymous": "ABC2D4",
"energy": -56.35841036,
"energy_per_atom": -7.044801295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.97341036,
"band_gap": 0.0106999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0067969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.139000Z",
"spacegroup": 10
},
{
"id": "mp-752941",
"created_at": "2022-09-04T14:45:28.807045Z",
"structure_string": "Fe4 O4 F4\n1.0\n0.000000 0.000004 3.097984\n3.859375 6.841577 0.000008\n-7.757125 0.021857 -0.000001\nFe O F\n4 4 4\ndirect\n0.750000 0.136602 0.443817 Fe\n0.250001 0.863398 0.556182 Fe\n0.749999 0.136600 0.943815 Fe\n0.250001 0.863400 0.056185 Fe\n0.250000 0.929544 0.838837 O\n0.250000 0.929548 0.338840 O\n0.750000 0.070457 0.161163 O\n0.750000 0.070452 0.661159 O\n0.249998 0.318096 0.534187 F\n0.249998 0.318088 0.034182 F\n0.750002 0.681903 0.465814 F\n0.750002 0.681911 0.965819 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 3.6641537554909793,
"density_atomic": 0.07287109901560652,
"volume": 164.6743381409687,
"volume_molar": 8.264100365372919,
"formula_full": "Fe4 O4 F4",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -86.33145350000001,
"energy_per_atom": -7.194287791666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.7114535,
"band_gap": 1.7361,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.749000Z",
"spacegroup": 59
},
{
"id": "mp-752942",
"created_at": "2022-09-04T14:48:09.308791Z",
"structure_string": "Li2 Ti4 O8\n1.0\n5.995036 0.000000 0.000000\n0.000000 5.144412 0.000000\n0.000000 0.063727 5.301115\nLi Ti O\n2 4 8\ndirect\n0.750000 0.322877 0.562791 Li\n0.250000 0.677123 0.437209 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.750000 0.974945 0.014896 Ti\n0.250000 0.025055 0.985104 Ti\n0.489167 0.832660 0.197856 O\n0.750000 0.657319 0.795870 O\n0.010833 0.832660 0.197856 O\n0.250000 0.666183 0.801837 O\n0.510833 0.167340 0.802144 O\n0.750000 0.333817 0.198163 O\n0.989167 0.167340 0.802144 O\n0.250000 0.342681 0.204130 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.3857005155880837,
"density_atomic": 0.08563144486967535,
"volume": 163.4913438784894,
"volume_molar": 7.032627756270196,
"formula_full": "Li2 Ti4 O8",
"formula_reduced": "LiTi2O4",
"formula_anonymous": "AB2C4",
"energy": -119.17441982,
"energy_per_atom": -8.512458558571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.67841982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0057822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.401000Z",
"spacegroup": 11
},
{
"id": "mp-752943",
"created_at": "2022-09-04T14:43:08.374754Z",
"structure_string": "Li4 Cu1 P2 O8\n1.0\n4.679168 0.000000 0.000000\n-1.307603 5.293884 0.000000\n-0.379037 -0.808816 6.075216\nLi Cu P O\n4 1 2 8\ndirect\n0.153327 0.285008 0.576826 Li\n0.291094 0.577459 0.170271 Li\n0.708906 0.422541 0.829729 Li\n0.846673 0.714992 0.423174 Li\n0.000000 0.000000 0.000000 Cu\n0.385138 0.787573 0.718772 P\n0.614862 0.212427 0.281228 P\n0.239163 0.573819 0.854080 O\n0.268362 0.699693 0.475556 O\n0.271440 0.181440 0.262354 O\n0.316003 0.047929 0.802188 O\n0.683997 0.952071 0.197812 O\n0.728560 0.818560 0.737646 O\n0.731638 0.300307 0.524444 O\n0.760837 0.426181 0.145920 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.1034235556443357,
"density_atomic": 0.09967505326160941,
"volume": 150.48900912679383,
"volume_molar": 6.041773305296514,
"formula_full": "Li4 Cu1 P2 O8",
"formula_reduced": "Li4Cu(PO4)2",
"formula_anonymous": "AB2C4D8",
"energy": -98.81356254,
"energy_per_atom": -6.587570836,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.31756254,
"band_gap": 0.681,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.999924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.160000Z",
"spacegroup": 2
},
{
"id": "mp-752944",
"created_at": "2022-09-04T14:39:15.726886Z",
"structure_string": "Cr4 O4 F4\n1.0\n0.000000 3.048021 0.000000\n-0.000001 0.000000 13.573826\n3.949942 0.000000 0.000000\nCr O F\n4 4 4\ndirect\n0.250001 0.564829 0.250002 Cr\n0.749997 0.435177 0.749999 Cr\n0.250003 0.064824 0.249995 Cr\n0.749998 0.935175 0.750001 Cr\n0.750001 0.466207 0.250000 O\n0.750000 0.966207 0.250001 O\n0.250000 0.033793 0.750000 O\n0.250000 0.533791 0.750001 O\n0.750001 0.157566 0.250001 F\n0.750000 0.657575 0.250000 F\n0.250000 0.342423 0.750000 F\n0.250000 0.842433 0.750000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Cr",
"O",
"F"
],
"chemical_system": "Cr-F-O",
"density": 3.535794000583721,
"density_atomic": 0.0734294533087594,
"volume": 163.4221618066782,
"volume_molar": 8.201260514194267,
"formula_full": "Cr4 O4 F4",
"formula_reduced": "CrOF",
"formula_anonymous": "ABC",
"energy": -97.8850219,
"energy_per_atom": -8.157085158333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.2930219,
"band_gap": 2.1361000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.539000Z",
"spacegroup": 59
},
{
"id": "mp-752945",
"created_at": "2022-09-04T14:41:25.156279Z",
"structure_string": "Mn1 Co1 O4\n1.0\n2.894484 0.000000 0.000000\n0.000000 4.974819 0.000000\n0.000000 1.688405 4.723274\nMn Co O\n1 1 4\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.239053 0.298392 O\n0.500000 0.727547 0.299539 O\n0.500000 0.272453 0.700461 O\n0.000000 0.760947 0.701608 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.342675640926687,
"density_atomic": 0.08821850075725922,
"volume": 68.01294454673986,
"volume_molar": 6.826392092709031,
"formula_full": "Mn1 Co1 O4",
"formula_reduced": "MnCoO4",
"formula_anonymous": "ABC4",
"energy": -44.57262397,
"energy_per_atom": -7.428770661666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.51862397,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.902000Z",
"spacegroup": 10
},
{
"id": "mp-752946",
"created_at": "2022-09-04T14:40:12.452608Z",
"structure_string": "Li8 Co4 Si4 O16\n1.0\n-5.209657 5.207234 0.036207\n-5.418457 -5.420059 0.000161\n5.277479 0.142899 6.289366\nLi Co Si O\n8 4 4 16\ndirect\n0.749987 0.573377 0.499973 Li\n0.249995 0.073397 0.500004 Li\n0.750013 0.926441 0.500023 Li\n0.250008 0.426420 0.499994 Li\n0.050254 0.368555 0.737432 Li\n0.550263 0.868566 0.737440 Li\n0.449740 0.131111 0.262555 Li\n0.949742 0.631106 0.262556 Li\n0.499995 0.688030 0.999999 Co\n0.000010 0.811854 0.000002 Co\n0.999999 0.188059 0.999999 Co\n0.500011 0.311806 0.999998 Co\n0.806368 0.128472 0.257152 Si\n0.306369 0.628579 0.257152 Si\n0.693635 0.371397 0.742842 Si\n0.193624 0.871298 0.742845 Si\n0.821486 0.016227 0.032652 O\n0.321515 0.516294 0.032666 O\n0.678498 0.483634 0.967329 O\n0.178491 0.983589 0.967340 O\n0.036852 0.232045 0.464370 O\n0.536850 0.732071 0.464374 O\n0.463151 0.267682 0.535633 O\n0.963144 0.767654 0.535626 O\n0.664008 0.295287 0.250344 O\n0.163908 0.795331 0.250388 O\n0.836109 0.544913 0.749643 O\n0.335985 0.044927 0.749685 O\n0.663732 0.955044 0.250332 O\n0.163832 0.455041 0.250290 O\n0.836161 0.204691 0.749681 O\n0.336255 0.704666 0.749658 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.0761256862268462,
"density_atomic": 0.0898729092829563,
"volume": 356.058352347881,
"volume_molar": 6.700729739414425,
"formula_full": "Li8 Co4 Si4 O16",
"formula_reduced": "Li2CoSiO4",
"formula_anonymous": "ABC2D4",
"energy": -224.1796113,
"energy_per_atom": -7.005612853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.6356113,
"band_gap": 2.1948,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.893000Z",
"spacegroup": 12
}
]
}