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=updated_at&page=11564",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=11562",
"results": [
{
"id": "mp-1210953",
"created_at": "2022-09-04T14:48:09.216181Z",
"structure_string": "Li4 Yb4 F8\n1.0\n-3.230844 3.230844 5.951548\n3.230844 -3.230844 5.951548\n3.230844 3.230844 -5.951548\nLi Yb F\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.625000 0.250000 Yb\n0.375000 0.625000 0.750000 Yb\n0.375000 0.625000 0.250000 Yb\n0.375000 0.125000 0.750000 Yb\n0.179293 0.449767 0.270474 F\n0.179293 0.908820 0.729526 F\n0.199767 0.429293 0.770474 F\n0.570707 0.800233 0.229526 F\n0.658820 0.429293 0.229526 F\n0.570707 0.341180 0.770474 F\n0.550233 0.820707 0.729526 F\n0.091180 0.820707 0.270474 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Yb",
"F"
],
"chemical_system": "F-Li-Yb",
"density": 5.826388732562923,
"density_atomic": 0.0643869826228279,
"volume": 248.49743454707766,
"volume_molar": 9.353040808383678,
"formula_full": "Li4 Yb4 F8",
"formula_reduced": "LiYbF2",
"formula_anonymous": "ABC2",
"energy": -77.46798987,
"energy_per_atom": -4.841749366875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.77198987,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.362000Z",
"spacegroup": 141
},
{
"id": "mp-1221554",
"created_at": "2022-09-04T14:48:06.561880Z",
"structure_string": "Mn2 Si4 Ni2\n1.0\n4.502648 0.000000 0.000000\n0.000000 4.509089 0.000000\n0.000000 0.069438 4.519305\nMn Si Ni\n2 4 2\ndirect\n0.356419 0.637661 0.609394 Mn\n0.856419 0.362339 0.390606 Mn\n0.660727 0.345980 0.905329 Si\n0.160727 0.654020 0.094671 Si\n0.343665 0.151782 0.413458 Si\n0.843665 0.848218 0.586542 Si\n0.639188 0.858337 0.105532 Ni\n0.139188 0.141663 0.894468 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Ni"
],
"chemical_system": "Mn-Ni-Si",
"density": 6.146028590189782,
"density_atomic": 0.0871889666792439,
"volume": 91.75472889168292,
"volume_molar": 6.906998659766916,
"formula_full": "Mn2 Si4 Ni2",
"formula_reduced": "MnSi2Ni",
"formula_anonymous": "ABC2",
"energy": -55.1226645,
"energy_per_atom": -6.8903330625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.4066645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9917927,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.367000Z",
"spacegroup": 4
},
{
"id": "mp-1043827",
"created_at": "2022-09-04T14:48:11.326721Z",
"structure_string": "Ta2 Ti2 Zn2 P6 O24\n1.0\n9.336445 0.314651 0.219433\n5.197582 7.762303 0.219433\n5.197582 2.888438 7.208219\nTa Ti Zn P O\n2 2 2 6 24\ndirect\n0.350871 0.350871 0.350871 Ta\n0.850871 0.850871 0.850871 Ta\n0.150885 0.150885 0.150885 Ti\n0.650885 0.650885 0.650885 Ti\n0.003010 0.003010 0.003010 Zn\n0.503010 0.503010 0.503010 Zn\n0.028001 0.461961 0.757819 P\n0.461961 0.757819 0.028001 P\n0.757819 0.028001 0.461961 P\n0.257819 0.961961 0.528001 P\n0.528001 0.257819 0.961961 P\n0.961961 0.528001 0.257819 P\n0.142799 0.507448 0.252422 O\n0.252422 0.142799 0.507448 O\n0.072303 0.296563 0.933119 O\n0.507448 0.252422 0.142799 O\n0.007448 0.642799 0.752422 O\n0.194795 0.427780 0.572319 O\n0.296563 0.933119 0.072303 O\n0.427780 0.572319 0.194795 O\n0.259660 0.989051 0.349195 O\n0.572319 0.194795 0.427780 O\n0.072319 0.927780 0.694795 O\n0.349195 0.259660 0.989051 O\n0.642799 0.752422 0.007448 O\n0.933119 0.072303 0.296563 O\n0.433119 0.796563 0.572303 O\n0.752422 0.007448 0.642799 O\n0.572303 0.433119 0.796563 O\n0.694795 0.072319 0.927780 O\n0.796563 0.572303 0.433119 O\n0.989051 0.349195 0.259660 O\n0.489051 0.759660 0.849195 O\n0.927780 0.694795 0.072319 O\n0.759660 0.849195 0.489051 O\n0.849195 0.489051 0.759660 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ta",
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ta-Ti-Zn",
"density": 3.850649998145519,
"density_atomic": 0.07207346749187483,
"volume": 499.49032914308503,
"volume_molar": 8.355558528773301,
"formula_full": "Ta2 Ti2 Zn2 P6 O24",
"formula_reduced": "TaTiZn(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -293.06622852,
"energy_per_atom": -8.14072857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.57822852,
"band_gap": 0.4513000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004125,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.370000Z",
"spacegroup": 161
},
{
"id": "mp-722714",
"created_at": "2022-09-04T14:48:09.781289Z",
"structure_string": "Mg2 Cd2 H8 N8 O20\n1.0\n3.545565 5.786969 0.000000\n-3.545565 5.786969 0.000000\n0.000000 0.345030 12.224381\nMg Cd H N O\n2 2 8 8 20\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.013724 0.986276 0.750000 Cd\n0.986276 0.013724 0.250000 Cd\n0.774637 0.591151 0.938461 H\n0.408849 0.225363 0.561539 H\n0.225363 0.408849 0.061539 H\n0.591151 0.774637 0.438461 H\n0.770406 0.579442 0.067168 H\n0.420558 0.229594 0.432832 H\n0.229594 0.420558 0.932832 H\n0.579442 0.770406 0.567168 H\n0.732921 0.286057 0.579280 N\n0.713943 0.267079 0.920720 N\n0.267079 0.713943 0.420720 N\n0.286057 0.732921 0.079280 N\n0.132642 0.510567 0.728754 N\n0.489433 0.867358 0.771246 N\n0.867358 0.489433 0.271246 N\n0.510567 0.132642 0.228754 N\n0.684742 0.159911 0.639011 O\n0.840089 0.315258 0.860989 O\n0.315258 0.840089 0.360989 O\n0.159911 0.684742 0.139011 O\n0.924343 0.271729 0.598235 O\n0.728271 0.075657 0.901765 O\n0.075657 0.728271 0.401765 O\n0.271729 0.924343 0.098235 O\n0.146551 0.606928 0.813285 O\n0.393072 0.853449 0.686715 O\n0.853449 0.393072 0.186715 O\n0.606928 0.146551 0.313285 O\n0.049774 0.642048 0.647296 O\n0.357952 0.950226 0.852704 O\n0.950226 0.357952 0.352704 O\n0.642048 0.049774 0.147296 O\n0.746002 0.681769 0.004210 O\n0.318231 0.253998 0.495790 O\n0.253998 0.318231 0.995790 O\n0.681769 0.746002 0.504210 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Mg",
"Cd",
"H",
"N",
"O"
],
"chemical_system": "Cd-H-Mg-N-O",
"density": 2.361958094846488,
"density_atomic": 0.07973821528053095,
"volume": 501.64152607722696,
"volume_molar": 7.552389702745679,
"formula_full": "Mg2 Cd2 H8 N8 O20",
"formula_reduced": "MgCdH4(N2O5)2",
"formula_anonymous": "ABC4D4E10",
"energy": -243.18994744000003,
"energy_per_atom": -6.079748686,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.44994744,
"band_gap": 2.5641,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.77e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.375000Z",
"spacegroup": 15
},
{
"id": "mp-1206607",
"created_at": "2022-09-04T14:48:08.790895Z",
"structure_string": "La2 As1 I2\n1.0\n2.213058 -3.833129 0.000000\n2.213058 3.833129 0.000000\n0.000000 0.000000 10.965297\nLa As I\n2 1 2\ndirect\n0.333333 0.666667 0.152072 La\n0.666667 0.333333 0.847928 La\n0.000000 0.000000 0.000000 As\n0.333333 0.666667 0.657142 I\n0.666667 0.333333 0.342858 I\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"As",
"I"
],
"chemical_system": "As-I-La",
"density": 5.413934259095923,
"density_atomic": 0.026876541225943046,
"volume": 186.03584285516857,
"volume_molar": 22.406680641581307,
"formula_full": "La2 As1 I2",
"formula_reduced": "La2AsI2",
"formula_anonymous": "AB2C2",
"energy": -26.269015690000003,
"energy_per_atom": -5.253803138,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.51101569,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0155639,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.380000Z",
"spacegroup": 164
},
{
"id": "mp-505177",
"created_at": "2022-09-04T14:48:08.821148Z",
"structure_string": "Ti4 In8 O20\n1.0\n3.536449 0.000000 0.000000\n0.000000 7.382413 0.000000\n0.000000 0.000000 15.160670\nTi In O\n4 8 20\ndirect\n0.750000 0.392219 0.078030 Ti\n0.250000 0.607781 0.921970 Ti\n0.750000 0.892219 0.421970 Ti\n0.250000 0.107781 0.578030 Ti\n0.750000 0.401371 0.416501 In\n0.250000 0.598629 0.583499 In\n0.750000 0.901371 0.083499 In\n0.250000 0.098629 0.916501 In\n0.250000 0.175347 0.260756 In\n0.750000 0.824653 0.739244 In\n0.250000 0.675347 0.239244 In\n0.750000 0.324653 0.760756 In\n0.750000 0.263402 0.180491 O\n0.250000 0.736598 0.819509 O\n0.750000 0.763402 0.319509 O\n0.250000 0.236598 0.680491 O\n0.750000 0.154554 0.004870 O\n0.250000 0.845446 0.995130 O\n0.750000 0.654554 0.495130 O\n0.250000 0.345446 0.504870 O\n0.750000 0.130970 0.351377 O\n0.250000 0.869030 0.648623 O\n0.750000 0.630970 0.148623 O\n0.250000 0.369030 0.851377 O\n0.250000 0.442354 0.324498 O\n0.750000 0.557646 0.675502 O\n0.250000 0.942354 0.175502 O\n0.750000 0.057646 0.824498 O\n0.250000 0.428959 0.046522 O\n0.750000 0.571041 0.953478 O\n0.250000 0.928959 0.453478 O\n0.750000 0.071041 0.546522 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Ti",
"In",
"O"
],
"chemical_system": "In-O-Ti",
"density": 5.99930585103207,
"density_atomic": 0.08084736069301708,
"volume": 395.8076024461228,
"volume_molar": 7.4487784244021,
"formula_full": "Ti4 In8 O20",
"formula_reduced": "TiIn2O5",
"formula_anonymous": "AB2C5",
"energy": -234.15415177,
"energy_per_atom": -7.3173172428125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.41415177,
"band_gap": 1.9707,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023138,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.383000Z",
"spacegroup": 62
},
{
"id": "mp-616407",
"created_at": "2022-09-04T14:47:59.752962Z",
"structure_string": "N8 O12\n1.0\n5.207858 0.000000 0.000000\n0.000000 6.609929 0.000000\n0.000000 0.000000 8.776563\nN O\n8 12\ndirect\n0.098743 0.641155 0.625968 N\n0.598743 0.858845 0.374032 N\n0.401257 0.358845 0.125968 N\n0.928021 0.998563 0.344047 N\n0.901257 0.141155 0.874032 N\n0.428021 0.501437 0.655953 N\n0.071979 0.498563 0.155953 N\n0.571979 0.001437 0.844047 N\n0.026346 0.766193 0.719256 O\n0.007602 0.086470 0.991357 O\n0.973654 0.266193 0.780744 O\n0.444221 0.388296 0.556855 O\n0.992398 0.586470 0.508643 O\n0.473654 0.233807 0.219256 O\n0.526346 0.733807 0.280744 O\n0.492398 0.913530 0.491357 O\n0.555779 0.888296 0.943145 O\n0.944221 0.111704 0.443145 O\n0.507602 0.413530 0.008643 O\n0.055779 0.611704 0.056855 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"N",
"O"
],
"chemical_system": "N-O",
"density": 1.6711235513722738,
"density_atomic": 0.06619872004531373,
"volume": 302.12064502621485,
"volume_molar": 9.097065254249298,
"formula_full": "N8 O12",
"formula_reduced": "N2O3",
"formula_anonymous": "A2B3",
"energy": -134.96430028999998,
"energy_per_atom": -6.7482150144999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.72030029,
"band_gap": 0.7343,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.387000Z",
"spacegroup": 19
},
{
"id": "mp-1223504",
"created_at": "2022-09-04T14:48:03.896750Z",
"structure_string": "La8 Cu6 Mo2 O24\n1.0\n0.044890 -7.823300 0.042445\n-8.298078 0.045870 0.353362\n0.038322 0.043317 -7.974542\nLa Cu Mo O\n8 6 2 24\ndirect\n0.740931 0.789874 0.715686 La\n0.259069 0.210126 0.284314 La\n0.762790 0.253565 0.202490 La\n0.237210 0.746435 0.797510 La\n0.750560 0.252564 0.716293 La\n0.249440 0.747436 0.283707 La\n0.743569 0.803557 0.230377 La\n0.256431 0.196443 0.769623 La\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.736638 0.535276 0.076606 O\n0.263362 0.464724 0.923394 O\n0.543836 0.735320 0.449434 O\n0.049332 0.284485 0.570741 O\n0.456164 0.264680 0.550566 O\n0.950668 0.715515 0.429259 O\n0.745695 0.965926 0.970249 O\n0.254305 0.034074 0.029751 O\n0.556285 0.561104 0.774709 O\n0.047544 0.428430 0.270562 O\n0.443715 0.438896 0.225291 O\n0.952456 0.571570 0.729438 O\n0.462209 0.956044 0.758277 O\n0.965715 0.040589 0.255641 O\n0.537791 0.043956 0.241723 O\n0.034285 0.959411 0.744359 O\n0.761964 0.427205 0.468515 O\n0.238036 0.572795 0.531485 O\n0.754678 0.016583 0.534240 O\n0.245322 0.983417 0.465760 O\n0.449629 0.724447 0.057954 O\n0.946328 0.271350 0.954043 O\n0.550371 0.275553 0.942046 O\n0.053672 0.728650 0.045957 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"La",
"Cu",
"Mo",
"O"
],
"chemical_system": "Cu-La-Mo-O",
"density": 6.636260219023681,
"density_atomic": 0.0772863586169647,
"volume": 517.5557590731131,
"volume_molar": 7.791984080717335,
"formula_full": "La8 Cu6 Mo2 O24",
"formula_reduced": "La4Cu3MoO12",
"formula_anonymous": "AB3C4D12",
"energy": -309.60012438,
"energy_per_atom": -7.7400031095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.70812438,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.46415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.390000Z",
"spacegroup": 2
},
{
"id": "mp-1200403",
"created_at": "2022-09-04T14:48:06.161565Z",
"structure_string": "Nb8 Ag4 O22\n1.0\n12.657832 -3.150491 0.000000\n12.657832 3.150491 0.000000\n11.873685 0.000000 5.400176\nNb Ag O\n8 4 22\ndirect\n0.386139 0.113861 0.750000 Nb\n0.750000 0.386139 0.113861 Nb\n0.113861 0.750000 0.386139 Nb\n0.250000 0.613861 0.886139 Nb\n0.886139 0.250000 0.613861 Nb\n0.613861 0.886139 0.250000 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.671480 0.671480 0.671480 Ag\n0.171480 0.171480 0.171480 Ag\n0.328520 0.328520 0.328520 Ag\n0.828520 0.828520 0.828520 Ag\n0.745002 0.436248 0.225665 O\n0.225665 0.745002 0.436248 O\n0.436248 0.225665 0.745002 O\n0.725665 0.936248 0.245002 O\n0.245002 0.725665 0.936248 O\n0.936248 0.245002 0.725665 O\n0.254998 0.563752 0.774335 O\n0.774335 0.254998 0.563752 O\n0.563752 0.774335 0.254998 O\n0.274335 0.063752 0.754998 O\n0.754998 0.274335 0.063752 O\n0.063752 0.754998 0.274335 O\n0.998724 0.501276 0.750000 O\n0.750000 0.998724 0.501276 O\n0.501276 0.750000 0.998724 O\n0.250000 0.001276 0.498724 O\n0.498724 0.250000 0.001276 O\n0.001276 0.498724 0.250000 O\n0.593468 0.593468 0.593468 O\n0.093468 0.093468 0.093468 O\n0.406532 0.406532 0.406532 O\n0.906532 0.906532 0.906532 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Nb",
"Ag",
"O"
],
"chemical_system": "Ag-Nb-O",
"density": 5.886136770751405,
"density_atomic": 0.07894114775168555,
"volume": 430.70060378332965,
"volume_molar": 7.628646062941764,
"formula_full": "Nb8 Ag4 O22",
"formula_reduced": "Nb4Ag2O11",
"formula_anonymous": "A2B4C11",
"energy": -286.77117998999995,
"energy_per_atom": -8.434446470294116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.65717999,
"band_gap": 2.0845,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.391000Z",
"spacegroup": 167
},
{
"id": "mp-1110792",
"created_at": "2022-09-04T14:48:09.707179Z",
"structure_string": "Na3 In1 Cl6\n1.0\n0.000000 5.214730 5.214730\n5.214730 0.000000 5.214730\n5.214730 5.214730 0.000000\nNa In Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.758136 0.241864 0.241864 Cl\n0.241864 0.241864 0.758136 Cl\n0.241864 0.758136 0.758136 Cl\n0.241864 0.758136 0.241864 Cl\n0.758136 0.241864 0.758136 Cl\n0.758136 0.758136 0.241864 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"In",
"Cl"
],
"chemical_system": "Cl-In-Na",
"density": 2.3215210493701015,
"density_atomic": 0.035259367945416085,
"volume": 283.6125711465017,
"volume_molar": 17.079548247497478,
"formula_full": "Na3 In1 Cl6",
"formula_reduced": "Na3InCl6",
"formula_anonymous": "AB3C6",
"energy": -35.40907678,
"energy_per_atom": -3.540907678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.725076779999995,
"band_gap": 3.2887,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003425,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.401000Z",
"spacegroup": 225
},
{
"id": "mp-1233764",
"created_at": "2022-09-04T14:48:01.248925Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-5.699758 5.245743 3.668357\n-0.004543 4.850627 -3.071908\n-5.098652 0.118549 -2.917832\nCa Mn O F\n1 6 5 7\ndirect\n0.457087 0.715172 0.749669 Ca\n0.839045 0.688363 0.653347 Mn\n0.703803 0.330188 0.339190 Mn\n0.205868 0.664634 0.525314 Mn\n0.143012 0.244189 0.320988 Mn\n0.536374 0.021698 0.086428 Mn\n0.984296 0.016673 0.998661 Mn\n0.709496 0.534667 0.531995 O\n0.948207 0.210949 0.236285 O\n0.735151 0.107449 0.116048 O\n0.006598 0.841419 0.735433 O\n0.330473 0.921580 0.406449 O\n0.621853 0.016887 0.680845 F\n0.361315 0.367233 0.020742 F\n0.233167 0.971744 0.950612 F\n0.427315 0.421584 0.460454 F\n0.641012 0.643754 0.026665 F\n0.077963 0.365286 0.673558 F\n0.056484 0.666534 0.289399 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"O",
"F"
],
"chemical_system": "Ca-F-Mn-O",
"density": 3.8486296254573173,
"density_atomic": 0.07557384136671541,
"volume": 251.4097425298811,
"volume_molar": 7.968551883948962,
"formula_full": "Ca1 Mn6 O5 F7",
"formula_reduced": "CaMn6O5F7",
"formula_anonymous": "AB5C6D7",
"energy": -143.4028388,
"energy_per_atom": -7.547517831578948,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.7258388,
"band_gap": 0.5447000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.405000Z",
"spacegroup": 1
},
{
"id": "mp-1217339",
"created_at": "2022-09-04T14:48:09.887342Z",
"structure_string": "Ti4 In2 Co1 Ni1\n1.0\n7.529463 -2.271556 0.000000\n7.529463 2.271556 0.000000\n6.844159 0.000000 3.874308\nTi In Co Ni\n4 2 1 1\ndirect\n0.124865 0.124865 0.124865 Ti\n0.625030 0.625030 0.625030 Ti\n0.374970 0.374970 0.374970 Ti\n0.875135 0.875135 0.875135 Ti\n0.749857 0.749857 0.749857 In\n0.250143 0.250143 0.250143 In\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Ni\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Ti",
"In",
"Co",
"Ni"
],
"chemical_system": "Co-In-Ni-Ti",
"density": 6.750083534227606,
"density_atomic": 0.060364053686499365,
"volume": 132.52920424377047,
"volume_molar": 9.97636903458469,
"formula_full": "Ti4 In2 Co1 Ni1",
"formula_reduced": "Ti4In2CoNi",
"formula_anonymous": "ABC2D4",
"energy": -50.61391774,
"energy_per_atom": -6.3267397175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.61391774,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9571642,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.406000Z",
"spacegroup": 166
}
]
}