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=total_magnetization&page=10121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10119",
"results": [
{
"id": "mp-849522",
"created_at": "2022-09-04T14:47:10.095101Z",
"structure_string": "Li16 V6 P16 O58\n1.0\n4.952068 8.579889 0.000000\n-4.952068 8.579889 0.000000\n0.000000 0.020433 13.859267\nLi V P O\n16 6 16 58\ndirect\n0.315859 0.775403 0.936498 Li\n0.317184 0.908061 0.439609 Li\n0.775403 0.315859 0.436498 Li\n0.670081 0.662518 0.120181 Li\n0.662518 0.670081 0.620181 Li\n0.908061 0.317184 0.939609 Li\n0.091560 0.224798 0.560602 Li\n0.773604 0.907556 0.936823 Li\n0.224798 0.091560 0.060602 Li\n0.907556 0.773604 0.436823 Li\n0.091718 0.684470 0.063462 Li\n0.329482 0.335623 0.379840 Li\n0.335623 0.329482 0.879840 Li\n0.227108 0.680894 0.563023 Li\n0.684470 0.091718 0.563462 Li\n0.680894 0.227108 0.063023 Li\n0.431221 0.569725 0.750382 V\n0.569725 0.431221 0.250382 V\n0.431440 0.000096 0.249875 V\n0.569314 0.000892 0.749752 V\n0.000096 0.431440 0.749875 V\n0.000892 0.569314 0.249752 V\n0.325573 0.766070 0.156499 P\n0.324095 0.910765 0.657332 P\n0.766070 0.325573 0.656499 P\n0.665496 0.669781 0.377627 P\n0.669781 0.665496 0.877627 P\n0.910765 0.324095 0.157332 P\n0.091004 0.233378 0.342811 P\n0.765762 0.911349 0.156380 P\n0.233378 0.091004 0.842811 P\n0.911349 0.765762 0.656380 P\n0.089370 0.676046 0.843908 P\n0.335743 0.330759 0.122380 P\n0.330759 0.335743 0.622380 P\n0.235280 0.675458 0.343113 P\n0.676046 0.089370 0.343908 P\n0.675458 0.235280 0.843113 P\n0.222430 0.780707 0.250197 O\n0.254176 0.750800 0.432458 O\n0.327204 0.754199 0.657173 O\n0.248587 0.996937 0.931822 O\n0.330701 0.919913 0.156136 O\n0.491984 0.628963 0.171321 O\n0.520295 0.666362 0.841877 O\n0.628963 0.491984 0.671321 O\n0.750800 0.254176 0.932458 O\n0.780707 0.222430 0.750197 O\n0.754199 0.327204 0.157173 O\n0.515212 0.820724 0.331244 O\n0.666362 0.520295 0.341877 O\n0.490647 0.880536 0.675441 O\n0.648882 0.686466 0.485454 O\n0.686466 0.648882 0.985454 O\n0.624569 0.885180 0.171899 O\n0.820724 0.515212 0.831244 O\n0.672188 0.812925 0.842029 O\n0.919913 0.330701 0.656136 O\n0.002747 0.217412 0.249613 O\n0.996937 0.248587 0.431822 O\n0.880536 0.490647 0.175441 O\n0.005392 0.249060 0.068007 O\n0.812925 0.672188 0.342029 O\n0.885180 0.624569 0.671899 O\n0.079752 0.250064 0.843416 O\n0.753485 0.917363 0.655854 O\n0.217412 0.002747 0.749613 O\n0.249060 0.005392 0.568007 O\n0.752760 0.995306 0.433000 O\n0.778616 0.000815 0.250060 O\n0.250064 0.079752 0.343416 O\n0.917363 0.753485 0.155854 O\n0.119705 0.370636 0.327056 O\n0.179363 0.336519 0.668359 O\n0.114833 0.509085 0.828128 O\n0.995306 0.752760 0.933000 O\n0.004772 0.749050 0.567191 O\n0.000815 0.778616 0.750060 O\n0.081200 0.673310 0.342842 O\n0.336519 0.179363 0.168359 O\n0.187157 0.480246 0.157801 O\n0.370636 0.119705 0.827056 O\n0.336870 0.314116 0.014523 O\n0.314116 0.336870 0.514523 O\n0.509085 0.114833 0.328128 O\n0.327964 0.485599 0.658714 O\n0.480246 0.187157 0.657801 O\n0.247334 0.669103 0.845157 O\n0.246230 0.751988 0.067479 O\n0.371267 0.508239 0.326018 O\n0.485599 0.327964 0.158714 O\n0.508239 0.371267 0.826018 O\n0.673310 0.081200 0.842842 O\n0.749050 0.004772 0.067191 O\n0.669103 0.247334 0.345157 O\n0.751988 0.246230 0.567479 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5947020216240424,
"density_atomic": 0.081514094183556,
"volume": 1177.7104433476766,
"volume_molar": 7.387852150376786,
"formula_full": "Li16 V6 P16 O58",
"formula_reduced": "Li8V3P8O29",
"formula_anonymous": "A3B8C8D29",
"energy": -720.45916575,
"energy_per_atom": -7.5047829765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -670.41316575,
"band_gap": 1.0229,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986181,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.315000Z",
"spacegroup": 9
},
{
"id": "mp-1186277",
"created_at": "2022-09-04T14:48:25.415693Z",
"structure_string": "Nd6 Fe2 O12\n1.0\n4.636112 -5.805491 0.000000\n4.636112 5.805491 0.000000\n0.000000 0.000000 5.674562\nNd Fe O\n6 2 12\ndirect\n0.200760 0.412967 0.032330 Nd\n0.799240 0.587033 0.532330 Nd\n0.587033 0.799240 0.032330 Nd\n0.412967 0.200760 0.532330 Nd\n0.896136 0.103864 0.577242 Nd\n0.103864 0.896136 0.077242 Nd\n0.309609 0.690391 0.500509 Fe\n0.690391 0.309609 0.000509 Fe\n0.716654 0.283346 0.333022 O\n0.283346 0.716654 0.833022 O\n0.460673 0.539327 0.357957 O\n0.539327 0.460673 0.857957 O\n0.084624 0.604620 0.329634 O\n0.915376 0.395380 0.829634 O\n0.395380 0.915376 0.329634 O\n0.604620 0.084624 0.829634 O\n0.146283 0.173055 0.303919 O\n0.853717 0.826945 0.803919 O\n0.826945 0.853717 0.303919 O\n0.173055 0.146283 0.803919 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nd",
"Fe",
"O"
],
"chemical_system": "Fe-Nd-O",
"density": 6.355627986867332,
"density_atomic": 0.06547489026643866,
"volume": 305.46061121467307,
"volume_molar": 9.19763398685198,
"formula_full": "Nd6 Fe2 O12",
"formula_reduced": "Nd3FeO6",
"formula_anonymous": "AB3C6",
"energy": -170.6000148,
"energy_per_atom": -8.53000074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.8440148,
"band_gap": 2.0809,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986225,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:11.682000Z",
"spacegroup": 36
},
{
"id": "mp-1194363",
"created_at": "2022-09-04T14:48:29.131029Z",
"structure_string": "V6 N4 O16\n1.0\n9.040527 0.000000 0.000000\n0.000000 9.040527 0.000000\n0.000000 0.000000 5.191414\nV N O\n6 4 16\ndirect\n0.500000 0.500000 0.996344 V\n0.000000 0.000000 0.996344 V\n0.366503 0.133497 0.003161 V\n0.633497 0.866503 0.003161 V\n0.866503 0.366503 0.003161 V\n0.133497 0.633497 0.003161 V\n0.175382 0.324618 0.514599 N\n0.824618 0.675382 0.514599 N\n0.675382 0.175382 0.514599 N\n0.324618 0.824618 0.514599 N\n0.500000 0.500000 0.305912 O\n0.000000 0.000000 0.305912 O\n0.374837 0.125163 0.319521 O\n0.625163 0.874837 0.319521 O\n0.874837 0.374837 0.319521 O\n0.125163 0.625163 0.319521 O\n0.414134 0.314926 0.909866 O\n0.585866 0.685074 0.909866 O\n0.914134 0.185074 0.909866 O\n0.085866 0.814926 0.909866 O\n0.685074 0.414134 0.909866 O\n0.314926 0.585866 0.909866 O\n0.814926 0.914134 0.909866 O\n0.185074 0.085866 0.909866 O\n0.000000 0.500000 0.886719 O\n0.500000 0.000000 0.886719 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"V",
"N",
"O"
],
"chemical_system": "N-O-V",
"density": 2.417295674025076,
"density_atomic": 0.06127738010049248,
"volume": 424.3001244074245,
"volume_molar": 9.827673360257776,
"formula_full": "V6 N4 O16",
"formula_reduced": "V3(NO4)2",
"formula_anonymous": "A2B3C8",
"energy": -191.97680786,
"energy_per_atom": -7.383723379230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.78480786,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986247,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:26.042000Z",
"spacegroup": 100
},
{
"id": "mp-1174758",
"created_at": "2022-09-04T14:44:27.019797Z",
"structure_string": "Li5 Mn3 O8\n1.0\n2.910956 0.000000 0.000000\n0.026180 5.096745 0.000000\n0.269695 1.778818 9.663994\nLi Mn O\n5 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.498928 0.747493 0.241861 Li\n0.000000 0.500000 0.500000 Li\n0.501072 0.252507 0.758139 Li\n0.500000 0.500000 0.000000 Li\n0.005057 0.731835 0.759686 Mn\n0.994943 0.268165 0.240314 Mn\n0.500000 0.000000 0.500000 Mn\n0.494538 0.860480 0.860127 O\n0.005029 0.599894 0.135734 O\n0.483450 0.362176 0.362377 O\n0.030807 0.100619 0.621185 O\n0.505462 0.139520 0.139873 O\n0.969193 0.899381 0.378815 O\n0.516550 0.637824 0.637623 O\n0.994971 0.400106 0.864266 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.793099303533034,
"density_atomic": 0.11159244278173193,
"volume": 143.37888481655548,
"volume_molar": 5.396548914857025,
"formula_full": "Li5 Mn3 O8",
"formula_reduced": "Li5Mn3O8",
"formula_anonymous": "A3B5C8",
"energy": -110.33639743,
"energy_per_atom": -6.896024839375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.83639743,
"band_gap": 0.6356999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.196000Z",
"spacegroup": 2
},
{
"id": "mp-755299",
"created_at": "2022-09-04T14:39:39.077970Z",
"structure_string": "Li2 Fe2 F8\n1.0\n2.988283 -4.136289 0.000000\n2.988283 4.136289 0.000000\n0.000000 0.000000 6.313814\nLi Fe F\n2 2 8\ndirect\n0.636849 0.363151 0.250000 Li\n0.363151 0.636849 0.750000 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.231135 0.206033 0.250000 F\n0.206033 0.231135 0.750000 F\n0.775218 0.224782 0.018454 F\n0.775218 0.224782 0.481546 F\n0.224782 0.775218 0.518454 F\n0.224782 0.775218 0.981546 F\n0.793967 0.768865 0.250000 F\n0.768865 0.793967 0.750000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.9529111924691294,
"density_atomic": 0.07688238855919587,
"volume": 156.08255967178437,
"volume_molar": 7.832926204371541,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -69.25258422,
"energy_per_atom": -5.771048685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.04458422,
"band_gap": 3.1241,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9986285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.224000Z",
"spacegroup": 63
},
{
"id": "mp-1221775",
"created_at": "2022-09-04T14:44:24.938412Z",
"structure_string": "Mn2 H14 C6 N2 O12\n1.0\n-3.705850 -6.418719 0.000000\n-3.813123 6.480653 0.088078\n0.100540 -0.058047 -8.580217\nMn H C N O\n2 14 6 2 12\ndirect\n0.665376 0.332729 0.749597 Mn\n0.332647 0.667271 0.250403 Mn\n0.002209 0.580997 0.501450 H\n0.578670 0.000000 0.500000 H\n0.421212 0.419003 0.498550 H\n0.003239 0.421722 0.001434 H\n0.421578 0.000000 0.000000 H\n0.581517 0.578278 0.998566 H\n0.103166 0.075410 0.657905 H\n0.916493 0.849381 0.721757 H\n0.027756 0.924590 0.342095 H\n0.067112 0.150619 0.278243 H\n0.077477 0.970353 0.157452 H\n0.847750 0.933451 0.222095 H\n0.107124 0.029647 0.842548 H\n0.914299 0.066549 0.777905 H\n0.998706 0.431813 0.497657 C\n0.429281 0.000000 0.500000 C\n0.566893 0.568187 0.502343 C\n0.999591 0.567147 0.001255 C\n0.571325 0.000000 0.000000 C\n0.432444 0.432853 0.998745 C\n0.007862 0.003856 0.750052 N\n0.004005 0.996144 0.249948 N\n0.890185 0.302701 0.598202 O\n0.403289 0.109146 0.603295 O\n0.700598 0.595903 0.607546 O\n0.587484 0.697299 0.401798 O\n0.294143 0.890854 0.396705 O\n0.104695 0.404097 0.392454 O\n0.108903 0.703657 0.104082 O\n0.597850 0.896893 0.103987 O\n0.300797 0.412576 0.101043 O\n0.405246 0.296343 0.895918 O\n0.700957 0.103107 0.896013 O\n0.888221 0.587424 0.898957 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.660795290488574,
"density_atomic": 0.08653982172606363,
"volume": 415.9934615298347,
"volume_molar": 6.958808834923082,
"formula_full": "Mn2 H14 C6 N2 O12",
"formula_reduced": "MnH7C3NO6",
"formula_anonymous": "ABC3D6E7",
"energy": -238.89067336,
"energy_per_atom": -6.635852037777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.58867336,
"band_gap": 3.5713,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.968000Z",
"spacegroup": 5
},
{
"id": "mp-1047527",
"created_at": "2022-09-04T14:45:24.590492Z",
"structure_string": "Ca4 Y2 Fe2 O10\n1.0\n-2.767622 2.855090 7.968015\n2.767622 -2.855090 7.968015\n2.767622 2.855090 -7.968015\nCa Y Fe O\n4 2 2 10\ndirect\n0.372198 0.890711 0.460344 Ca\n0.069633 0.588145 0.460344 Ca\n0.627802 0.088145 0.518513 Ca\n0.930367 0.390711 0.518513 Ca\n0.704918 0.705813 0.910731 Y\n0.295082 0.205813 0.000895 Y\n0.500000 0.512503 0.012503 Fe\n0.000000 0.012503 0.012503 Fe\n0.666213 0.308627 0.474840 O\n0.333787 0.808627 0.642414 O\n0.289642 0.425713 0.974286 O\n0.710358 0.684645 0.136071 O\n0.951427 0.925713 0.136071 O\n0.048573 0.184645 0.974286 O\n0.261999 0.781735 0.007876 O\n0.738001 0.745876 0.519736 O\n0.726140 0.245876 0.007876 O\n0.273860 0.281735 0.519736 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Ca",
"Y",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Y",
"density": 4.020733514229453,
"density_atomic": 0.071471976724978,
"volume": 251.84695911326833,
"volume_molar": 8.425876876433703,
"formula_full": "Ca4 Y2 Fe2 O10",
"formula_reduced": "Ca2YFeO5",
"formula_anonymous": "ABC2D5",
"energy": -140.19487807000002,
"energy_per_atom": -7.788604337222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.81287807,
"band_gap": 0.9384,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9986477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.484000Z",
"spacegroup": 46
},
{
"id": "mp-1219865",
"created_at": "2022-09-04T14:42:41.404821Z",
"structure_string": "Pr4 Fe2 Sb2 O14\n1.0\n-3.729837 3.773021 5.287743\n3.729837 -3.773021 5.287743\n3.729837 3.773021 -5.287743\nPr Fe Sb O\n4 2 2 14\ndirect\n0.500000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.917023 0.167023 0.750000 O\n0.325581 0.575581 0.750000 O\n0.915809 0.573860 0.739083 O\n0.334778 0.176726 0.760917 O\n0.915809 0.176726 0.341949 O\n0.334778 0.573860 0.158051 O\n0.082977 0.832977 0.250000 O\n0.674419 0.424419 0.250000 O\n0.084191 0.426140 0.260917 O\n0.665222 0.823274 0.239083 O\n0.084191 0.823274 0.658051 O\n0.665222 0.426140 0.841949 O\n0.623818 0.873818 0.750000 O\n0.376182 0.126182 0.250000 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Pr",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-O-Pr-Sb",
"density": 6.375616123862668,
"density_atomic": 0.07391171427823703,
"volume": 297.65241159448794,
"volume_molar": 8.147748728070285,
"formula_full": "Pr4 Fe2 Sb2 O14",
"formula_reduced": "Pr2FeSbO7",
"formula_anonymous": "ABC2D7",
"energy": -174.9318639,
"energy_per_atom": -7.951448359090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.8018639,
"band_gap": 1.7804000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.212000Z",
"spacegroup": 74
},
{
"id": "mp-761150",
"created_at": "2022-09-04T14:39:41.414879Z",
"structure_string": "Li8 V4 P6 O24\n1.0\n4.561465 7.565120 0.000000\n-4.561465 7.565120 0.000000\n0.000000 4.814773 7.154888\nLi V P O\n8 4 6 24\ndirect\n0.206052 0.209486 0.452337 Li\n0.790514 0.793948 0.047663 Li\n0.427367 0.806747 0.701085 Li\n0.806747 0.427367 0.201085 Li\n0.193253 0.572633 0.798915 Li\n0.572633 0.193253 0.298915 Li\n0.209486 0.206052 0.952337 Li\n0.793948 0.790514 0.547663 Li\n0.139538 0.640466 0.145269 V\n0.359534 0.860462 0.354731 V\n0.640466 0.139538 0.645269 V\n0.860462 0.359534 0.854731 V\n0.739847 0.553921 0.460782 P\n0.446079 0.260153 0.039218 P\n0.035236 0.964764 0.750000 P\n0.964764 0.035236 0.250000 P\n0.553921 0.739847 0.960782 P\n0.260153 0.446079 0.539218 P\n0.570374 0.726551 0.469275 O\n0.879387 0.590694 0.256369 O\n0.702976 0.385290 0.492977 O\n0.614710 0.297024 0.007023 O\n0.409306 0.120613 0.243631 O\n0.273449 0.429626 0.030725 O\n0.013180 0.129603 0.784378 O\n0.058626 0.778326 0.910080 O\n0.129603 0.013180 0.284378 O\n0.778326 0.058626 0.410080 O\n0.811871 0.532401 0.604459 O\n0.532401 0.811871 0.104459 O\n0.467599 0.188129 0.895541 O\n0.188129 0.467599 0.395541 O\n0.221674 0.941374 0.589920 O\n0.870397 0.986820 0.715622 O\n0.941374 0.221674 0.089920 O\n0.986820 0.870397 0.215622 O\n0.726551 0.570374 0.969275 O\n0.590694 0.879387 0.756369 O\n0.385290 0.702976 0.992977 O\n0.297024 0.614710 0.507023 O\n0.120613 0.409306 0.743631 O\n0.429626 0.273449 0.530725 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.7881402932629045,
"density_atomic": 0.08505430235187256,
"volume": 493.80218094370537,
"volume_molar": 7.080348193423769,
"formula_full": "Li8 V4 P6 O24",
"formula_reduced": "Li4V2(PO4)3",
"formula_anonymous": "A2B3C4D12",
"energy": -314.13905948,
"energy_per_atom": -7.479501416190477,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.85105948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.128000Z",
"spacegroup": 15
},
{
"id": "mp-22173",
"created_at": "2022-09-04T14:47:07.648372Z",
"structure_string": "Li2 Fe2 Ge4 O12\n1.0\n4.472853 4.880324 0.000000\n-4.472853 4.880324 0.000000\n0.000000 1.121943 5.150273\nLi Fe Ge O\n2 2 4 12\ndirect\n0.270304 0.729696 0.250000 Li\n0.729696 0.270304 0.750000 Li\n0.899670 0.100330 0.250000 Fe\n0.100330 0.899670 0.750000 Fe\n0.391819 0.207466 0.288330 Ge\n0.792534 0.608181 0.211670 Ge\n0.608181 0.792534 0.711670 Ge\n0.207466 0.391819 0.788330 Ge\n0.968766 0.806162 0.124703 O\n0.705015 0.574026 0.916255 O\n0.031234 0.193838 0.875297 O\n0.806162 0.968766 0.624703 O\n0.425974 0.294985 0.583745 O\n0.193838 0.031234 0.375297 O\n0.125856 0.629446 0.633103 O\n0.370554 0.874144 0.866897 O\n0.574026 0.705015 0.416255 O\n0.629446 0.125856 0.133103 O\n0.294985 0.425974 0.083745 O\n0.874144 0.370554 0.366897 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ge",
"O"
],
"chemical_system": "Fe-Ge-Li-O",
"density": 4.491054089115473,
"density_atomic": 0.0889480576841247,
"volume": 224.85032861565864,
"volume_molar": 6.770401644278761,
"formula_full": "Li2 Fe2 Ge4 O12",
"formula_reduced": "LiFe(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy": -139.91964066,
"energy_per_atom": -6.995982033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.16364066,
"band_gap": 1.9506,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.998658,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.755000Z",
"spacegroup": 15
},
{
"id": "mp-1176693",
"created_at": "2022-09-04T14:39:34.862979Z",
"structure_string": "Li2 Fe2 F8\n1.0\n1.961403 6.419270 0.000000\n-1.961403 6.419270 0.000000\n0.000000 2.088240 6.270755\nLi Fe F\n2 2 8\ndirect\n0.807763 0.807763 0.799872 Li\n0.192237 0.192237 0.200128 Li\n0.891034 0.891034 0.206597 Fe\n0.108966 0.108966 0.793403 Fe\n0.946888 0.946888 0.872685 F\n0.858432 0.858432 0.498669 F\n0.250185 0.250185 0.842672 F\n0.382010 0.382010 0.191410 F\n0.617990 0.617990 0.808590 F\n0.749815 0.749815 0.157328 F\n0.141568 0.141568 0.501331 F\n0.053112 0.053112 0.127315 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.9187873658958265,
"density_atomic": 0.07599393607189246,
"volume": 157.90733603596547,
"volume_molar": 7.924501705376704,
"formula_full": "Li2 Fe2 F8",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -69.78351855,
"energy_per_atom": -5.815293212499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.57551855,
"band_gap": 3.6599,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986611,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.930000Z",
"spacegroup": 12
},
{
"id": "mp-19317",
"created_at": "2022-09-04T14:45:37.209518Z",
"structure_string": "Yb1 Fe2 O4\n1.0\n8.615853 -1.733856 0.000000\n8.615853 1.733856 0.000000\n8.266931 0.000000 2.982787\nYb Fe O\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Yb\n0.783167 0.783167 0.783167 Fe\n0.216833 0.216833 0.216833 Fe\n0.868852 0.868852 0.868852 O\n0.131148 0.131148 0.131148 O\n0.712359 0.712359 0.712359 O\n0.287641 0.287641 0.287641 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Yb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Yb",
"density": 6.497882814381233,
"density_atomic": 0.078547885153335,
"volume": 89.11761260452973,
"volume_molar": 7.666840104280404,
"formula_full": "Yb1 Fe2 O4",
"formula_reduced": "Yb(FeO2)2",
"formula_anonymous": "AB2C4",
"energy": -53.75612404,
"energy_per_atom": -7.6794462914285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.49612404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9986672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:04.652000Z",
"spacegroup": 166
}
]
}