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=formation_energy&page=7",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=5",
"results": [
{
"id": "mp-1519505",
"created_at": "2022-09-04T14:40:32.787238Z",
"structure_string": "Li1 Nd1 Ti4 O12\n1.0\n5.432752 0.000000 0.000000\n0.000000 5.432752 0.000000\n0.000000 0.000000 7.877068\nLi Nd Ti O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Li\n-0.000000 -0.000000 -0.000000 Nd\n-0.000000 0.500000 0.737583 Ti\n-0.000000 0.500000 0.262417 Ti\n0.500000 -0.000000 0.737583 Ti\n0.500000 -0.000000 0.262417 Ti\n0.244079 0.244079 0.768096 O\n0.244079 0.244079 0.231904 O\n0.755921 0.755921 0.768096 O\n0.755921 0.755921 0.231904 O\n0.755921 0.244079 0.768096 O\n0.755921 0.244079 0.231904 O\n0.244079 0.755921 0.768096 O\n0.244079 0.755921 0.231904 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 -0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Li",
"Nd",
"Ti",
"O"
],
"chemical_system": "Li-Nd-O-Ti",
"density": 3.8186449204104345,
"density_atomic": 0.07742267097460379,
"volume": 232.49004165594295,
"volume_molar": 7.7782653119464,
"formula_full": "Li1 Nd1 Ti4 O12",
"formula_reduced": "LiNdTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -149.55115312,
"energy_per_atom": -8.308397395555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.30715312,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.879000Z",
"spacegroup": 123
},
{
"id": "mp-1199571",
"created_at": "2022-09-04T14:40:32.797707Z",
"structure_string": "Lu22 Cd90\n1.0\n0.000000 10.853301 10.853301\n10.853301 0.000000 10.853301\n10.853301 10.853301 0.000000\nLu Cd\n22 90\ndirect\n0.000000 0.000000 0.000000 Lu\n0.013794 0.334356 0.638056 Lu\n0.013794 0.013794 0.638056 Lu\n0.334356 0.013794 0.638056 Lu\n0.013794 0.638056 0.334356 Lu\n0.334356 0.638056 0.013794 Lu\n0.013794 0.638056 0.013794 Lu\n0.638056 0.013794 0.013794 Lu\n0.638056 0.334356 0.013794 Lu\n0.638056 0.013794 0.334356 Lu\n0.334356 0.013794 0.013794 Lu\n0.013794 0.013794 0.334356 Lu\n0.013794 0.334356 0.013794 Lu\n0.250000 0.250000 0.250000 Lu\n0.406355 0.406355 0.780936 Lu\n0.406355 0.780936 0.406355 Lu\n0.780936 0.406355 0.406355 Lu\n0.406355 0.406355 0.406355 Lu\n0.661641 0.661641 0.015077 Lu\n0.661641 0.015077 0.661641 Lu\n0.015077 0.661641 0.661641 Lu\n0.661641 0.661641 0.661641 Lu\n0.083240 0.083240 0.750279 Cd\n0.083240 0.750279 0.083240 Cd\n0.750279 0.083240 0.083240 Cd\n0.083240 0.083240 0.083240 Cd\n0.913218 0.913218 0.260346 Cd\n0.913218 0.260346 0.913218 Cd\n0.260346 0.913218 0.913218 Cd\n0.913218 0.913218 0.913218 Cd\n0.156095 0.156095 0.843905 Cd\n0.843905 0.156095 0.843905 Cd\n0.156095 0.843905 0.843905 Cd\n0.843905 0.843905 0.156095 Cd\n0.156095 0.843905 0.156095 Cd\n0.843905 0.156095 0.156095 Cd\n0.390631 0.201309 0.017430 Cd\n0.390631 0.390631 0.017430 Cd\n0.201309 0.390631 0.017430 Cd\n0.390631 0.017430 0.201309 Cd\n0.201309 0.017430 0.390631 Cd\n0.390631 0.017430 0.390631 Cd\n0.017430 0.390631 0.390631 Cd\n0.017430 0.201309 0.390631 Cd\n0.017430 0.390631 0.201309 Cd\n0.201309 0.390631 0.390631 Cd\n0.390631 0.390631 0.201309 Cd\n0.390631 0.201309 0.390631 Cd\n0.163454 0.163454 0.509638 Cd\n0.163454 0.509638 0.163454 Cd\n0.509638 0.163454 0.163454 Cd\n0.163454 0.163454 0.163454 Cd\n0.263180 0.611590 0.862050 Cd\n0.263180 0.263180 0.862050 Cd\n0.611590 0.263180 0.862050 Cd\n0.263180 0.862050 0.611590 Cd\n0.611590 0.862050 0.263180 Cd\n0.263180 0.862050 0.263180 Cd\n0.862050 0.263180 0.263180 Cd\n0.862050 0.611590 0.263180 Cd\n0.862050 0.263180 0.611590 Cd\n0.611590 0.263180 0.263180 Cd\n0.263180 0.263180 0.611590 Cd\n0.263180 0.611590 0.263180 Cd\n0.500000 0.500000 0.500000 Cd\n0.640370 0.450301 0.268960 Cd\n0.640370 0.640370 0.268960 Cd\n0.450301 0.640370 0.268960 Cd\n0.640370 0.268960 0.450301 Cd\n0.450301 0.268960 0.640370 Cd\n0.640370 0.268960 0.640370 Cd\n0.268960 0.640370 0.640370 Cd\n0.268960 0.450301 0.640370 Cd\n0.268960 0.640370 0.450301 Cd\n0.450301 0.640370 0.640370 Cd\n0.640370 0.640370 0.450301 Cd\n0.640370 0.450301 0.640370 Cd\n0.512601 0.833662 0.141135 Cd\n0.512601 0.512601 0.141135 Cd\n0.833662 0.512601 0.141135 Cd\n0.512601 0.141135 0.833662 Cd\n0.833662 0.141135 0.512601 Cd\n0.512601 0.141135 0.512601 Cd\n0.141135 0.512601 0.512601 Cd\n0.141135 0.833662 0.512601 Cd\n0.141135 0.512601 0.833662 Cd\n0.833662 0.512601 0.512601 Cd\n0.512601 0.512601 0.833662 Cd\n0.512601 0.833662 0.512601 Cd\n0.750000 0.750000 0.750000 Cd\n0.830064 0.830064 0.509808 Cd\n0.830064 0.509808 0.830064 Cd\n0.509808 0.830064 0.830064 Cd\n0.830064 0.830064 0.830064 Cd\n0.910567 0.910567 0.589433 Cd\n0.589433 0.910567 0.589433 Cd\n0.910567 0.589433 0.589433 Cd\n0.589433 0.589433 0.910567 Cd\n0.910567 0.589433 0.910567 Cd\n0.589433 0.910567 0.910567 Cd\n0.764086 0.066839 0.404988 Cd\n0.764086 0.764086 0.404988 Cd\n0.066839 0.764086 0.404988 Cd\n0.764086 0.404988 0.066839 Cd\n0.066839 0.404988 0.764086 Cd\n0.764086 0.404988 0.764086 Cd\n0.404988 0.764086 0.764086 Cd\n0.404988 0.066839 0.764086 Cd\n0.404988 0.764086 0.066839 Cd\n0.066839 0.764086 0.764086 Cd\n0.764086 0.764086 0.066839 Cd\n0.764086 0.066839 0.764086 Cd\n",
"nsites": 112,
"nelements": 2,
"elements": [
"Lu",
"Cd"
],
"chemical_system": "Cd-Lu",
"density": 9.070136142805625,
"density_atomic": 0.043802861648040446,
"volume": 2556.9105712756646,
"volume_molar": 13.748281581208989,
"formula_full": "Lu22 Cd90",
"formula_reduced": "Lu11Cd45",
"formula_anonymous": "A11B45",
"energy": -202.43895507,
"energy_per_atom": -1.807490670267857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.43895507,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8487061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.911000Z",
"spacegroup": 216
},
{
"id": "mp-764556",
"created_at": "2022-09-04T14:40:32.802089Z",
"structure_string": "Li5 Fe7 O3 F13\n1.0\n3.035485 5.372613 0.000000\n-3.035485 5.372613 0.000000\n0.000000 3.492762 10.223667\nLi Fe O F\n5 7 3 13\ndirect\n0.010450 0.010450 0.988091 Li\n0.117288 0.117288 0.631484 Li\n0.598765 0.598765 0.132991 Li\n0.525533 0.525533 0.507617 Li\n0.557062 0.557062 0.808550 Li\n0.317848 0.317848 0.063570 Fe\n0.060882 0.060882 0.313073 Fe\n0.562993 0.063566 0.313096 Fe\n0.063566 0.562993 0.313096 Fe\n0.609668 0.026175 0.807199 Fe\n0.026175 0.609668 0.807199 Fe\n0.815101 0.815101 0.560629 Fe\n0.403724 0.403724 0.199826 O\n0.724369 0.724369 0.425826 O\n0.927252 0.927252 0.676892 O\n0.177412 0.177412 0.433490 F\n0.202359 0.695257 0.431786 F\n0.695257 0.202359 0.431786 F\n0.422859 0.936918 0.187611 F\n0.936918 0.422859 0.187611 F\n0.209232 0.209232 0.932368 F\n0.431458 0.431458 0.706049 F\n0.950633 0.950633 0.185369 F\n0.676455 0.187155 0.931538 F\n0.187155 0.676455 0.931538 F\n0.922523 0.445707 0.701157 F\n0.445707 0.922523 0.701157 F\n0.671357 0.671357 0.939404 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.5883225350055366,
"density_atomic": 0.0839668170361474,
"volume": 333.46506379950193,
"volume_molar": 7.172048402653504,
"formula_full": "Li5 Fe7 O3 F13",
"formula_reduced": "Li5Fe7O3F13",
"formula_anonymous": "A3B5C7D13",
"energy": -177.0134649,
"energy_per_atom": -6.321909460714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.1544649,
"band_gap": 0.6779000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.474000Z",
"spacegroup": 8
},
{
"id": "mp-976969",
"created_at": "2022-09-04T14:40:32.813247Z",
"structure_string": "Mg1 Pb5\n1.0\n6.103384 -2.994564 0.000000\n6.103384 2.994564 0.000000\n4.634131 0.000000 4.974288\nMg Pb\n1 5\ndirect\n0.500000 0.500000 0.500000 Mg\n0.335347 0.000000 0.664653 Pb\n0.000000 0.664653 0.335347 Pb\n0.664653 0.335347 0.000000 Pb\n0.165236 0.165236 0.165236 Pb\n0.834764 0.834764 0.834764 Pb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Pb"
],
"chemical_system": "Mg-Pb",
"density": 9.683106103857499,
"density_atomic": 0.032997879650627,
"volume": 181.82986493454868,
"volume_molar": 18.250084016794002,
"formula_full": "Mg1 Pb5",
"formula_reduced": "MgPb5",
"formula_anonymous": "AB5",
"energy": -19.97302042,
"energy_per_atom": -3.3288367366666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.97302042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.652000Z",
"spacegroup": 155
},
{
"id": "mp-30780",
"created_at": "2022-09-04T14:40:32.816395Z",
"structure_string": "Sr4 Mg4 Sn4\n1.0\n4.902729 0.000000 0.000000\n0.000000 8.235271 0.000000\n0.000000 0.000000 8.941866\nSr Mg Sn\n4 4 4\ndirect\n0.750000 0.988737 0.811786 Sr\n0.250000 0.511263 0.311786 Sr\n0.250000 0.011263 0.188214 Sr\n0.750000 0.488737 0.688214 Sr\n0.750000 0.353557 0.066910 Mg\n0.250000 0.646443 0.933090 Mg\n0.750000 0.853557 0.433090 Mg\n0.250000 0.146443 0.566910 Mg\n0.250000 0.777497 0.608365 Sn\n0.250000 0.277497 0.891635 Sn\n0.750000 0.722503 0.108365 Sn\n0.750000 0.222503 0.391635 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn-Sr",
"density": 4.243169321365696,
"density_atomic": 0.03323818535427206,
"volume": 361.0305397872046,
"volume_molar": 18.11813941047772,
"formula_full": "Sr4 Mg4 Sn4",
"formula_reduced": "SrMgSn",
"formula_anonymous": "ABC",
"energy": -35.95294027,
"energy_per_atom": -2.9960783558333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.95294027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.458000Z",
"spacegroup": 62
},
{
"id": "mp-1194431",
"created_at": "2022-09-04T14:40:32.817198Z",
"structure_string": "Hf18 Fe2 W8\n1.0\n0.000000 0.000000 -8.439685\n-4.357229 -7.544746 0.000000\n-4.357229 7.544746 0.000000\nHf Fe W\n18 2 8\ndirect\n0.559062 0.798833 0.597641 Hf\n0.559018 0.798814 0.201186 Hf\n0.559062 0.402359 0.201167 Hf\n0.440938 0.201167 0.402359 Hf\n0.440982 0.201186 0.798814 Hf\n0.440938 0.597641 0.798833 Hf\n0.059062 0.201167 0.402359 Hf\n0.059018 0.201186 0.798814 Hf\n0.059062 0.597641 0.798833 Hf\n0.940938 0.798833 0.597641 Hf\n0.940982 0.798814 0.201186 Hf\n0.940938 0.402359 0.201167 Hf\n0.750000 0.459962 0.919933 Hf\n0.750000 0.459962 0.540038 Hf\n0.750000 0.080067 0.540038 Hf\n0.250000 0.540038 0.080067 Hf\n0.250000 0.540038 0.459962 Hf\n0.250000 0.919933 0.459962 Hf\n0.750000 0.666695 0.333305 Fe\n0.250000 0.333305 0.666695 Fe\n0.750000 0.112247 0.224473 W\n0.750000 0.112244 0.887756 W\n0.750000 0.775527 0.887753 W\n0.250000 0.887753 0.775527 W\n0.250000 0.887756 0.112244 W\n0.250000 0.224473 0.112247 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 W\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"Fe",
"W"
],
"chemical_system": "Fe-Hf-W",
"density": 14.349847907106062,
"density_atomic": 0.050459946912021755,
"volume": 554.8955501046946,
"volume_molar": 11.934496820814658,
"formula_full": "Hf18 Fe2 W8",
"formula_reduced": "Hf9FeW4",
"formula_anonymous": "AB4C9",
"energy": -302.94803647,
"energy_per_atom": -10.819572731071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.94803647,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0186857,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.629000Z",
"spacegroup": 194
},
{
"id": "mp-554950",
"created_at": "2022-09-04T14:40:32.818648Z",
"structure_string": "Hg12 Sb4 As4 S12\n1.0\n4.579622 0.000000 0.000000\n0.000000 11.977387 0.000000\n0.000000 11.511212 16.020414\nHg Sb As S\n12 4 4 12\ndirect\n0.732095 0.942380 0.423902 Hg\n0.876315 0.701034 0.179366 Hg\n0.623685 0.701034 0.679366 Hg\n0.778722 0.206449 0.687713 Hg\n0.232095 0.057620 0.076098 Hg\n0.221278 0.793551 0.312287 Hg\n0.376315 0.298966 0.320634 Hg\n0.767905 0.942380 0.923902 Hg\n0.267905 0.057620 0.576098 Hg\n0.123685 0.298966 0.820634 Hg\n0.721278 0.206449 0.187713 Hg\n0.278722 0.793551 0.812287 Hg\n0.691774 0.403768 0.950349 Sb\n0.808226 0.403768 0.450349 Sb\n0.308226 0.596232 0.049651 Sb\n0.191774 0.596232 0.549651 Sb\n0.362550 0.098397 0.308237 As\n0.137450 0.098397 0.808237 As\n0.637450 0.901603 0.691763 As\n0.862550 0.901603 0.191763 As\n0.603477 0.183846 0.965489 S\n0.442291 0.310032 0.569253 S\n0.103477 0.816154 0.534511 S\n0.543672 0.510870 0.665587 S\n0.896523 0.183846 0.465489 S\n0.557709 0.689968 0.430747 S\n0.043672 0.489130 0.834413 S\n0.942291 0.689968 0.930747 S\n0.057709 0.310032 0.069253 S\n0.956328 0.510870 0.165587 S\n0.456328 0.489130 0.334413 S\n0.396523 0.816154 0.034511 S\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hg",
"Sb",
"As",
"S"
],
"chemical_system": "As-Hg-S-Sb",
"density": 6.762311221567216,
"density_atomic": 0.036415353327920556,
"volume": 878.7502269122514,
"volume_molar": 16.537367372960993,
"formula_full": "Hg12 Sb4 As4 S12",
"formula_reduced": "Hg3SbAsS3",
"formula_anonymous": "ABC3D3",
"energy": -98.43082887,
"energy_per_atom": -3.0759634021875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.39482887,
"band_gap": 1.6107999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.958000Z",
"spacegroup": 14
},
{
"id": "mp-1518631",
"created_at": "2022-09-04T14:40:32.821861Z",
"structure_string": "Ba1 Nd1 Ti4 O12\n1.0\n5.548028 0.000000 -0.000000\n0.000000 5.548028 0.000000\n0.000000 0.000000 7.809598\nBa Nd Ti O\n1 1 4 12\ndirect\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Nd\n-0.000000 0.500000 0.749425 Ti\n-0.000000 0.500000 0.250575 Ti\n0.500000 -0.000000 0.749425 Ti\n0.500000 0.000000 0.250575 Ti\n0.242714 0.242714 0.736979 O\n0.242714 0.242714 0.263021 O\n0.757286 0.757286 0.736979 O\n0.757286 0.757286 0.263021 O\n0.757286 0.242714 0.736979 O\n0.757286 0.242714 0.263021 O\n0.242714 0.757286 0.736979 O\n0.242714 0.757286 0.263021 O\n-0.000000 0.500000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ba",
"Nd",
"Ti",
"O"
],
"chemical_system": "Ba-Nd-O-Ti",
"density": 4.593928551543775,
"density_atomic": 0.07488012100963314,
"volume": 240.3842269122982,
"volume_molar": 8.04237583860911,
"formula_full": "Ba1 Nd1 Ti4 O12",
"formula_reduced": "BaNdTi4O12",
"formula_anonymous": "ABC4D12",
"energy": -154.10745424000004,
"energy_per_atom": -8.561525235555557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.86345424,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.500000Z",
"spacegroup": 123
},
{
"id": "mp-626643",
"created_at": "2022-09-04T14:40:32.825936Z",
"structure_string": "Ca1 H2 O2\n1.0\n1.934568 -3.350770 0.000000\n1.934568 3.350770 0.000000\n0.000000 0.000000 4.622977\nCa H O\n1 2 2\ndirect\n0.000000 0.000000 0.975024 Ca\n0.333333 0.666667 0.007838 H\n0.666667 0.333333 0.419131 H\n0.333333 0.666667 0.794976 O\n0.666667 0.333333 0.207890 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"H",
"O"
],
"chemical_system": "Ca-H-O",
"density": 2.0527877845267493,
"density_atomic": 0.08342374032833431,
"volume": 59.93497750545936,
"volume_molar": 7.218737419706199,
"formula_full": "Ca1 H2 O2",
"formula_reduced": "Ca(HO)2",
"formula_anonymous": "AB2C2",
"energy": -28.57614828,
"energy_per_atom": -5.715229656,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.20214828,
"band_gap": 3.7951,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.162000Z",
"spacegroup": 156
},
{
"id": "mp-760934",
"created_at": "2022-09-04T14:40:32.848382Z",
"structure_string": "Li6 Co3 Ni5 O16\n1.0\n-5.720316 -0.087115 0.063228\n2.932679 4.925971 -0.080393\n0.145800 0.117001 -9.253248\nLi Co Ni O\n6 3 5 16\ndirect\n0.830542 0.169484 0.550005 Li\n0.827195 0.665363 0.554114 Li\n0.334917 0.172168 0.554157 Li\n0.660059 0.826994 0.048934 Li\n0.172724 0.341139 0.049943 Li\n0.168545 0.830237 0.052982 Li\n0.834628 0.167505 0.288992 Co\n0.663596 0.830302 0.784392 Co\n0.168462 0.331662 0.787372 Co\n0.669836 0.332395 0.011284 Ni\n0.830996 0.663388 0.285031 Ni\n0.335995 0.168893 0.285514 Ni\n0.327172 0.673760 0.514142 Ni\n0.168821 0.829841 0.785737 Ni\n0.851877 0.159611 0.892340 O\n0.972013 0.470622 0.157151 O\n0.529642 0.028504 0.155313 O\n0.672577 0.327923 0.397313 O\n0.842366 0.684409 0.902941 O\n0.520176 0.480033 0.160923 O\n0.671628 0.850824 0.403041 O\n0.316334 0.159901 0.900546 O\n0.479171 0.512925 0.669475 O\n0.145547 0.326918 0.402324 O\n0.488850 0.968545 0.665238 O\n0.343272 0.654306 0.900397 O\n0.033423 0.511934 0.664591 O\n0.150957 0.848027 0.404156 O\n0.992513 0.007162 0.180550 O\n0.992686 0.009164 0.674933 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.936663545084797,
"density_atomic": 0.11614468237886222,
"volume": 258.2985237510956,
"volume_molar": 5.185033560431004,
"formula_full": "Li6 Co3 Ni5 O16",
"formula_reduced": "Li6Co3Ni5O16",
"formula_anonymous": "A3B5C6D16",
"energy": -183.03867759,
"energy_per_atom": -6.101289253,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.42767759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0122404,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.647000Z",
"spacegroup": 8
},
{
"id": "mp-849603",
"created_at": "2022-09-04T14:40:32.823504Z",
"structure_string": "Li3 Fe9 O5 F11\n1.0\n6.270036 0.000000 0.000000\n3.104582 5.467220 0.000000\n3.132548 1.809383 10.073066\nLi Fe O F\n3 9 5 11\ndirect\n0.927309 0.945240 0.687740 Li\n0.942809 0.445095 0.194464 Li\n0.444016 0.937637 0.197796 Li\n0.687439 0.702459 0.926618 Fe\n0.983554 0.990907 0.027139 Fe\n0.439642 0.943164 0.692225 Fe\n0.932355 0.446217 0.688394 Fe\n0.863806 0.866452 0.354315 Fe\n0.432727 0.351154 0.859331 Fe\n0.477539 0.474004 0.509303 Fe\n0.423467 0.429028 0.199071 Fe\n0.200180 0.204587 0.425305 Fe\n0.592247 0.573012 0.799506 O\n0.583756 0.030256 0.805511 O\n0.269612 0.299358 0.574054 O\n0.071916 0.552096 0.297949 O\n0.549685 0.080005 0.296334 O\n0.827557 0.823507 0.565451 F\n0.821567 0.300327 0.562193 F\n0.301644 0.828933 0.570368 F\n0.063956 0.574695 0.811271 F\n0.794040 0.789013 0.070810 F\n0.563827 0.569666 0.307377 F\n0.050679 0.062392 0.822433 F\n0.797782 0.344808 0.060937 F\n0.331921 0.796003 0.070912 F\n0.076994 0.078236 0.308277 F\n0.297977 0.311747 0.064916 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 3.906831879100561,
"density_atomic": 0.0810885934482183,
"volume": 345.30134029122473,
"volume_molar": 7.4266188423229105,
"formula_full": "Li3 Fe9 O5 F11",
"formula_reduced": "Li3Fe9O5F11",
"formula_anonymous": "A3B5C9D11",
"energy": -189.91295706,
"energy_per_atom": -6.7826056092857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.09195706,
"band_gap": 0.855,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.078000Z",
"spacegroup": 1
},
{
"id": "mp-1191878",
"created_at": "2022-09-04T14:40:32.594416Z",
"structure_string": "Eu4 Mo4 O14\n1.0\n0.000000 5.277322 5.277322\n5.277322 0.000000 5.277322\n5.277322 5.277322 0.000000\nEu Mo O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Eu\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.125000 0.125000 0.125000 Eu\n0.125000 0.625000 0.625000 Mo\n0.625000 0.125000 0.625000 Mo\n0.625000 0.625000 0.125000 Mo\n0.625000 0.625000 0.625000 Mo\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.700390 0.700390 0.299610 O\n0.299610 0.299610 0.700390 O\n0.700390 0.299610 0.700390 O\n0.299610 0.700390 0.299610 O\n0.299610 0.700390 0.700390 O\n0.700390 0.299610 0.299610 O\n0.549610 0.549610 0.950390 O\n0.950390 0.950390 0.549610 O\n0.549610 0.950390 0.549610 O\n0.950390 0.549610 0.950390 O\n0.950390 0.549610 0.549610 O\n0.549610 0.950390 0.950390 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Eu",
"Mo",
"O"
],
"chemical_system": "Eu-Mo-O",
"density": 6.867073993747228,
"density_atomic": 0.07484312344768103,
"volume": 293.94818102933755,
"volume_molar": 8.046351465021056,
"formula_full": "Eu4 Mo4 O14",
"formula_reduced": "Eu2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy": -212.08537584,
"energy_per_atom": -9.640244356363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.65937584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.416000Z",
"spacegroup": 227
}
]
}