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=is_stable&page=10200",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_stable&page=10198",
"results": [
{
"id": "mp-9272",
"created_at": "2022-09-04T14:40:53.112701Z",
"structure_string": "Tl2 Pt4 S6\n1.0\n3.608919 -6.250831 0.000000\n3.608919 6.250831 0.000000\n0.000000 0.000000 6.210158\nTl Pt S\n2 4 6\ndirect\n0.666667 0.333333 0.628940 Tl\n0.333333 0.666667 0.371060 Tl\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.500000 0.500000 0.000000 Pt\n0.829824 0.170176 0.186257 S\n0.829824 0.659648 0.186257 S\n0.340352 0.170176 0.186257 S\n0.659648 0.829824 0.813743 S\n0.170176 0.829824 0.813743 S\n0.170176 0.340352 0.813743 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tl",
"Pt",
"S"
],
"chemical_system": "Pt-S-Tl",
"density": 8.187477566401977,
"density_atomic": 0.04282858327978371,
"volume": 280.1867136628901,
"volume_molar": 14.061031906331161,
"formula_full": "Tl2 Pt4 S6",
"formula_reduced": "TlPt2S3",
"formula_anonymous": "AB2C3",
"energy": -62.15220732,
"energy_per_atom": -5.17935061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.13420732,
"band_gap": 1.0255999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.310000Z",
"spacegroup": 164
},
{
"id": "mp-761063",
"created_at": "2022-09-04T14:40:53.119979Z",
"structure_string": "Li6 Fe2 Ni6 O16\n1.0\n2.889276 -5.004373 0.000000\n2.889276 5.004373 0.000000\n0.000000 0.000000 9.428534\nLi Fe Ni O\n6 2 6 16\ndirect\n0.832550 0.167450 0.551677 Li\n0.832550 0.665099 0.551677 Li\n0.334901 0.167450 0.551677 Li\n0.665099 0.832550 0.051677 Li\n0.167450 0.334901 0.051677 Li\n0.167450 0.832550 0.051677 Li\n0.666667 0.333333 0.013881 Fe\n0.333333 0.666667 0.513881 Fe\n0.831938 0.168062 0.286686 Ni\n0.831938 0.663876 0.286686 Ni\n0.336124 0.168062 0.286686 Ni\n0.663876 0.831938 0.786686 Ni\n0.168062 0.336124 0.786686 Ni\n0.168062 0.831938 0.786686 Ni\n0.000000 0.000000 0.687601 O\n0.000000 0.000000 0.187601 O\n0.835977 0.164023 0.911245 O\n0.970116 0.485058 0.146931 O\n0.835977 0.671954 0.911245 O\n0.666667 0.333333 0.393666 O\n0.514942 0.029884 0.146931 O\n0.514942 0.485058 0.146931 O\n0.671954 0.835977 0.411245 O\n0.328046 0.164023 0.911245 O\n0.485058 0.514942 0.646931 O\n0.333333 0.666667 0.893666 O\n0.485058 0.970116 0.646931 O\n0.164023 0.328046 0.411245 O\n0.029884 0.514942 0.646931 O\n0.164023 0.835977 0.411245 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.63765680989053,
"density_atomic": 0.11002930890746183,
"volume": 272.6546253710542,
"volume_molar": 5.4732151094985175,
"formula_full": "Li6 Fe2 Ni6 O16",
"formula_reduced": "Li3FeNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -185.17398266,
"energy_per_atom": -6.172466088666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.42398266,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0047821,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.845000Z",
"spacegroup": 186
},
{
"id": "mp-1147530",
"created_at": "2022-09-04T14:40:53.122694Z",
"structure_string": "Cu1 Br2\n1.0\n4.831012 0.000000 0.000000\n0.000000 4.831012 0.000000\n0.000000 0.000000 4.210402\nCu Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Cu",
"Br"
],
"chemical_system": "Br-Cu",
"density": 3.7743575251044943,
"density_atomic": 0.03052962423229412,
"volume": 98.2652120829778,
"volume_molar": 19.72556463249817,
"formula_full": "Cu1 Br2",
"formula_reduced": "CuBr2",
"formula_anonymous": "AB2",
"energy": -8.77259331,
"energy_per_atom": -2.9241977699999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.70459331,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.119000Z",
"spacegroup": 123
},
{
"id": "mp-1204788",
"created_at": "2022-09-04T14:40:53.148435Z",
"structure_string": "In4 H48 N12 F24\n1.0\n6.551799 0.000000 0.000000\n0.000000 11.639951 0.000000\n0.000000 4.228811 10.870634\nIn H N F\n4 48 12 24\ndirect\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.141117 0.842920 0.446410 H\n0.641117 0.157080 0.053590 H\n0.858883 0.157080 0.553590 H\n0.358883 0.842920 0.946410 H\n0.897310 0.879416 0.454907 H\n0.397310 0.120584 0.045093 H\n0.102690 0.120584 0.545093 H\n0.602690 0.879416 0.954907 H\n0.958469 0.783460 0.379093 H\n0.458469 0.216540 0.120907 H\n0.041531 0.216540 0.620907 H\n0.541531 0.783460 0.879093 H\n0.022221 0.935207 0.314743 H\n0.522221 0.064793 0.185257 H\n0.977779 0.064793 0.685257 H\n0.477779 0.935207 0.814743 H\n0.495564 0.538785 0.724434 H\n0.995564 0.461215 0.775566 H\n0.504436 0.461215 0.275566 H\n0.004436 0.538785 0.224434 H\n0.687634 0.609725 0.629371 H\n0.187634 0.390275 0.870629 H\n0.312366 0.390275 0.370629 H\n0.812366 0.609725 0.129371 H\n0.457788 0.588821 0.569036 H\n0.957788 0.411179 0.930964 H\n0.542212 0.411179 0.430964 H\n0.042212 0.588821 0.069036 H\n0.475678 0.691897 0.637811 H\n0.975678 0.308103 0.862189 H\n0.524322 0.308103 0.362189 H\n0.024322 0.691897 0.137811 H\n0.406613 0.695166 0.329549 H\n0.906613 0.304834 0.170451 H\n0.593387 0.304834 0.670451 H\n0.093387 0.695166 0.829549 H\n0.502503 0.841315 0.287218 H\n0.002503 0.158685 0.212782 H\n0.497497 0.158685 0.712782 H\n0.997497 0.841315 0.787218 H\n0.379679 0.795678 0.181709 H\n0.879679 0.204322 0.318291 H\n0.620321 0.204322 0.818291 H\n0.120321 0.795678 0.681709 H\n0.612589 0.739115 0.236338 H\n0.112589 0.260885 0.263662 H\n0.387411 0.260885 0.763662 H\n0.887411 0.739115 0.736338 H\n0.005584 0.860827 0.397577 N\n0.505584 0.139173 0.102423 N\n0.994416 0.139173 0.602423 N\n0.494416 0.860827 0.897577 N\n0.529534 0.607518 0.640144 N\n0.029534 0.392482 0.859856 N\n0.470466 0.392482 0.359856 N\n0.970466 0.607518 0.140144 N\n0.475269 0.767543 0.258512 N\n0.975269 0.232457 0.241488 N\n0.524731 0.232457 0.741488 N\n0.024731 0.767543 0.758512 N\n0.138927 0.348331 0.636096 F\n0.638927 0.651669 0.863904 F\n0.861073 0.651669 0.363904 F\n0.361073 0.348331 0.136096 F\n0.050116 0.417112 0.367187 F\n0.550116 0.582888 0.132813 F\n0.949884 0.582888 0.632813 F\n0.449884 0.417112 0.867187 F\n0.711059 0.412176 0.549789 F\n0.211059 0.587824 0.950211 F\n0.288941 0.587824 0.450211 F\n0.788941 0.412176 0.049789 F\n0.180488 0.835703 0.073068 F\n0.680488 0.164297 0.426932 F\n0.819512 0.164297 0.926932 F\n0.319512 0.835703 0.573068 F\n0.260307 0.103564 0.930550 F\n0.760307 0.896436 0.569450 F\n0.739693 0.896436 0.069450 F\n0.239693 0.103564 0.430550 F\n0.958104 0.962272 0.835279 F\n0.458104 0.037728 0.664721 F\n0.041896 0.037728 0.164721 F\n0.541896 0.962272 0.335279 F\n",
"nsites": 88,
"nelements": 4,
"elements": [
"In",
"H",
"N",
"F"
],
"chemical_system": "F-H-In-N",
"density": 2.2667936048831514,
"density_atomic": 0.10614904243736595,
"volume": 829.0230225291488,
"volume_molar": 5.673287880626346,
"formula_full": "In4 H48 N12 F24",
"formula_reduced": "InH12(NF2)3",
"formula_anonymous": "AB3C6D12",
"energy": -442.79818877,
"energy_per_atom": -5.031797599659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -427.37818877,
"band_gap": 5.5754,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.472000Z",
"spacegroup": 14
},
{
"id": "mp-1218766",
"created_at": "2022-09-04T14:40:53.151662Z",
"structure_string": "Sr2 Mn1 Ga1 O5 F1\n1.0\n3.882321 0.000000 0.000000\n0.000000 4.020422 0.000000\n0.000000 0.000000 7.793223\nSr Mn Ga O F\n2 1 1 5 1\ndirect\n0.500000 0.500000 0.763754 Sr\n0.500000 0.500000 0.236246 Sr\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.751216 O\n0.000000 0.000000 0.248784 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 F\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Mn",
"Ga",
"O",
"F"
],
"chemical_system": "F-Ga-Mn-O-Sr",
"density": 5.445391151720516,
"density_atomic": 0.08220908500997777,
"volume": 121.64105705332074,
"volume_molar": 7.3253956777028835,
"formula_full": "Sr2 Mn1 Ga1 O5 F1",
"formula_reduced": "Sr2MnGaO5F",
"formula_anonymous": "ABCD2E5",
"energy": -68.96999311,
"energy_per_atom": -6.896999311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.40499311000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1435972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.303000Z",
"spacegroup": 47
},
{
"id": "mp-1044765",
"created_at": "2022-09-04T14:40:53.163333Z",
"structure_string": "Pr2 Mn4 Zn2 O12\n1.0\n5.298374 0.000000 0.000000\n0.000000 5.439403 0.000000\n0.000000 0.000000 7.729599\nPr Mn Zn O\n2 4 2 12\ndirect\n0.010712 0.711123 0.000000 Pr\n0.510712 0.288877 0.500000 Pr\n0.999926 0.245465 0.750391 Mn\n0.999926 0.245465 0.249609 Mn\n0.499926 0.754535 0.250391 Mn\n0.499926 0.754535 0.749609 Mn\n0.485107 0.211888 0.000000 Zn\n0.985107 0.788112 0.500000 Zn\n0.076325 0.206926 0.500000 O\n0.221839 0.972886 0.802420 O\n0.221839 0.972886 0.197580 O\n0.305418 0.447160 0.192279 O\n0.305418 0.447160 0.807721 O\n0.373500 0.730101 0.500000 O\n0.576325 0.793074 0.000000 O\n0.721839 0.027114 0.697580 O\n0.721839 0.027114 0.302420 O\n0.805418 0.552840 0.692279 O\n0.805418 0.552840 0.307721 O\n0.873500 0.269899 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Pr",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Pr-Zn",
"density": 6.1450415963012714,
"density_atomic": 0.0897799138564639,
"volume": 222.76697694291735,
"volume_molar": 6.707670459149614,
"formula_full": "Pr2 Mn4 Zn2 O12",
"formula_reduced": "PrMn2ZnO6",
"formula_anonymous": "ABC2D6",
"energy": -154.14678682,
"energy_per_atom": -7.707339340999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.23078682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.537000Z",
"spacegroup": 31
},
{
"id": "mp-1104426",
"created_at": "2022-09-04T14:40:53.165402Z",
"structure_string": "Nd3 Ga10 Ni1\n1.0\n4.256990 0.000000 0.000000\n0.000000 4.284775 0.000000\n0.000000 0.000000 15.387498\nNd Ga Ni\n3 10 1\ndirect\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.245420 Nd\n0.000000 0.000000 0.754580 Nd\n0.500000 0.500000 0.184569 Ga\n0.500000 0.500000 0.815431 Ga\n0.500000 0.500000 0.341577 Ga\n0.500000 0.500000 0.658423 Ga\n0.500000 0.000000 0.420356 Ga\n0.500000 0.000000 0.579644 Ga\n0.500000 0.000000 0.084637 Ga\n0.500000 0.000000 0.915363 Ga\n0.000000 0.500000 0.084093 Ga\n0.000000 0.500000 0.915907 Ga\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Nd",
"Ga",
"Ni"
],
"chemical_system": "Ga-Nd-Ni",
"density": 7.032410473540114,
"density_atomic": 0.04988033651953972,
"volume": 280.6717231050707,
"volume_molar": 12.073175884932002,
"formula_full": "Nd3 Ga10 Ni1",
"formula_reduced": "Nd3Ga10Ni",
"formula_anonymous": "AB3C10",
"energy": -58.08466727,
"energy_per_atom": -4.148904805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.08466727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0222305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.207000Z",
"spacegroup": 47
},
{
"id": "mp-778984",
"created_at": "2022-09-04T14:40:53.170631Z",
"structure_string": "Ti34 N12 O48\n1.0\n10.399984 0.000000 0.000000\n-0.989609 10.665757 0.000000\n-1.407747 -3.559043 10.033031\nTi N O\n34 12 48\ndirect\n0.646679 0.570029 0.071707 Ti\n0.459655 0.644768 0.571184 Ti\n0.454941 0.515949 0.250984 Ti\n0.145065 0.571932 0.073217 Ti\n0.540345 0.355232 0.428816 Ti\n0.958712 0.519967 0.250849 Ti\n0.545059 0.484051 0.749016 Ti\n0.789857 0.305424 0.554813 Ti\n0.968427 0.649475 0.576989 Ti\n0.480627 0.235239 0.070168 Ti\n0.031573 0.350525 0.423011 Ti\n0.353321 0.429971 0.928293 Ti\n0.976314 0.234031 0.076781 Ti\n0.041288 0.480033 0.749151 Ti\n0.292492 0.311988 0.570756 Ti\n0.287622 0.183541 0.248881 Ti\n0.813735 0.909798 0.077415 Ti\n0.687711 0.101545 0.943369 Ti\n0.854935 0.428068 0.926783 Ti\n0.371112 0.022385 0.425597 Ti\n0.312289 0.898455 0.056631 Ti\n0.628888 0.977615 0.574403 Ti\n0.376874 0.149782 0.749796 Ti\n0.623126 0.850218 0.250204 Ti\n0.707508 0.688012 0.429244 Ti\n0.186265 0.090202 0.922585 Ti\n0.712378 0.816459 0.751119 Ti\n0.871604 0.024835 0.422948 Ti\n0.878194 0.146814 0.749932 Ti\n0.128396 0.975165 0.577052 Ti\n0.121806 0.853186 0.250068 Ti\n0.519373 0.764761 0.929832 Ti\n0.210143 0.694576 0.445187 Ti\n0.023686 0.765969 0.923219 Ti\n0.600816 0.659625 0.250204 N\n0.101051 0.660225 0.249264 N\n0.429742 0.327035 0.249730 N\n0.399184 0.340375 0.749796 N\n0.947980 0.337264 0.250419 N\n0.768635 0.979189 0.250335 N\n0.898949 0.339775 0.750736 N\n0.735621 0.007263 0.750626 N\n0.264379 0.992737 0.249374 N\n0.231365 0.020811 0.749665 N\n0.570258 0.672965 0.750270 N\n0.052020 0.662736 0.749581 N\n0.809590 0.523880 0.118843 O\n0.353511 0.609076 0.377109 O\n0.520776 0.418155 0.064090 O\n0.309408 0.522777 0.117494 O\n0.584118 0.540746 0.434545 O\n0.415882 0.459254 0.565455 O\n0.851335 0.608562 0.379308 O\n0.684490 0.282237 0.390297 O\n0.690592 0.477223 0.882506 O\n0.646489 0.390924 0.622891 O\n0.479224 0.581845 0.935910 O\n0.081702 0.544345 0.438161 O\n0.019348 0.419019 0.063274 O\n0.637836 0.189287 0.109273 O\n0.813387 0.249732 0.936746 O\n0.751307 0.125535 0.564198 O\n0.415706 0.207341 0.435074 O\n0.352644 0.082960 0.062316 O\n0.918298 0.455655 0.561839 O\n0.143470 0.192545 0.120742 O\n0.190410 0.476120 0.881157 O\n0.980652 0.580981 0.936726 O\n0.186427 0.276802 0.382626 O\n0.148665 0.391438 0.620692 O\n0.522066 0.141827 0.877318 O\n0.252146 0.125245 0.562115 O\n0.312508 0.250483 0.935009 O\n0.479889 0.054846 0.618002 O\n0.747854 0.874755 0.437885 O\n0.687492 0.749517 0.064991 O\n0.520111 0.945154 0.381998 O\n0.477934 0.858173 0.122682 O\n0.861436 0.076174 0.050987 O\n0.927152 0.208424 0.449678 O\n0.647356 0.917040 0.937684 O\n0.248693 0.874465 0.435802 O\n0.021159 0.947151 0.379771 O\n0.024463 0.145041 0.880849 O\n0.813573 0.723198 0.617374 O\n0.584294 0.792659 0.564926 O\n0.975537 0.854959 0.119151 O\n0.186613 0.750268 0.063254 O\n0.978841 0.052849 0.620229 O\n0.138564 0.923826 0.949013 O\n0.315510 0.717763 0.609703 O\n0.362164 0.810713 0.890727 O\n0.072848 0.791576 0.550322 O\n0.856530 0.807455 0.879258 O\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 3.8249954577692837,
"density_atomic": 0.08446394142414855,
"volume": 1112.9009422845268,
"volume_molar": 7.129836304653251,
"formula_full": "Ti34 N12 O48",
"formula_reduced": "Ti17(NO4)6",
"formula_anonymous": "A6B17C24",
"energy": -893.08014358,
"energy_per_atom": -9.500852591276596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -855.7721435799999,
"band_gap": 0.0859999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001427,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.399000Z",
"spacegroup": 2
},
{
"id": "mp-760212",
"created_at": "2022-09-04T14:40:53.175880Z",
"structure_string": "Li12 Ti8 V12 O48\n1.0\n9.278911 0.000000 0.000000\n0.000000 8.795170 0.000000\n0.000000 8.569762 12.608361\nLi Ti V O\n12 8 12 48\ndirect\n0.912871 0.366879 0.702069 Li\n0.485036 0.720107 0.348069 Li\n0.226265 0.000320 0.184097 Li\n0.726265 0.999680 0.315903 Li\n0.412871 0.633121 0.797931 Li\n0.985036 0.279893 0.151931 Li\n0.014964 0.720107 0.848069 Li\n0.587129 0.366879 0.202069 Li\n0.273735 0.000320 0.684097 Li\n0.773735 0.999680 0.815903 Li\n0.514964 0.279893 0.651931 Li\n0.087129 0.633121 0.297931 Li\n0.980064 0.368657 0.886606 Ti\n0.480064 0.631343 0.613394 Ti\n0.024937 0.869173 0.388765 Ti\n0.524937 0.130827 0.111235 Ti\n0.475063 0.869173 0.888765 Ti\n0.975063 0.130827 0.611235 Ti\n0.519936 0.368657 0.386606 Ti\n0.019936 0.631343 0.113394 Ti\n0.756356 0.537614 0.490490 V\n0.621524 0.268714 0.848027 V\n0.885308 0.973662 0.139308 V\n0.121524 0.731286 0.651973 V\n0.385308 0.026338 0.360692 V\n0.256356 0.462386 0.009510 V\n0.743644 0.537614 0.990490 V\n0.614692 0.973662 0.639308 V\n0.878476 0.268714 0.348027 V\n0.114692 0.026338 0.860692 V\n0.378476 0.731286 0.151973 V\n0.243644 0.462386 0.509510 V\n0.113539 0.632730 0.425627 O\n0.106832 0.166232 0.906674 O\n0.349732 0.455798 0.610461 O\n0.425589 0.881707 0.195712 O\n0.632017 0.510060 0.592585 O\n0.814162 0.272520 0.845358 O\n0.573651 0.164215 0.986531 O\n0.014678 0.891613 0.239258 O\n0.716270 0.988333 0.185483 O\n0.837636 0.768226 0.421302 O\n0.516806 0.477260 0.766111 O\n0.016806 0.522740 0.733889 O\n0.943319 0.200537 0.046224 O\n0.443319 0.799463 0.453776 O\n0.337636 0.231774 0.078698 O\n0.216270 0.011667 0.314517 O\n0.073651 0.835785 0.513469 O\n0.514678 0.108387 0.260742 O\n0.314162 0.727480 0.654642 O\n0.132017 0.489940 0.907415 O\n0.849732 0.544202 0.889539 O\n0.606832 0.833768 0.593326 O\n0.925589 0.118293 0.304288 O\n0.613539 0.367270 0.074373 O\n0.386461 0.632730 0.925627 O\n0.074411 0.881707 0.695712 O\n0.393168 0.166232 0.406674 O\n0.150268 0.455798 0.110461 O\n0.867983 0.510060 0.092585 O\n0.685838 0.272520 0.345358 O\n0.485322 0.891613 0.739258 O\n0.926349 0.164215 0.486531 O\n0.783730 0.988333 0.685483 O\n0.662364 0.768226 0.921302 O\n0.556681 0.200537 0.546224 O\n0.056681 0.799463 0.953776 O\n0.983194 0.477260 0.266112 O\n0.483194 0.522740 0.233889 O\n0.162364 0.231774 0.578698 O\n0.283730 0.011667 0.814517 O\n0.985322 0.108387 0.760742 O\n0.426349 0.835785 0.013469 O\n0.185838 0.727480 0.154642 O\n0.367983 0.489940 0.407415 O\n0.574411 0.118293 0.804288 O\n0.650268 0.544202 0.389539 O\n0.893168 0.833768 0.093326 O\n0.886461 0.367270 0.574373 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 2.978259979758194,
"density_atomic": 0.07774815729517974,
"volume": 1028.9632935771183,
"volume_molar": 7.745702238493264,
"formula_full": "Li12 Ti8 V12 O48",
"formula_reduced": "Li3Ti2V3O12",
"formula_anonymous": "A2B3C3D12",
"energy": -649.6301547400001,
"energy_per_atom": -8.12037693425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.25415474,
"band_gap": 0.9330999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9482291,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.563000Z",
"spacegroup": 14
},
{
"id": "mp-4410",
"created_at": "2022-09-04T14:40:53.178642Z",
"structure_string": "Yb1 Al4 Mo2\n1.0\n-3.385173 3.385173 2.670661\n3.385173 -3.385173 2.670661\n3.385173 3.385173 -2.670661\nYb Al Mo\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.304432 0.304432 0.608863 Al\n0.695568 0.304432 0.000000 Al\n0.304432 0.695568 0.000000 Al\n0.695568 0.695568 0.391137 Al\n0.250000 0.750000 0.500000 Mo\n0.750000 0.250000 0.500000 Mo\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Mo"
],
"chemical_system": "Al-Mo-Yb",
"density": 6.413992775941287,
"density_atomic": 0.05718176385486729,
"volume": 122.41665048610008,
"volume_molar": 10.53157572278596,
"formula_full": "Yb1 Al4 Mo2",
"formula_reduced": "Yb(Al2Mo)2",
"formula_anonymous": "AB2C4",
"energy": -40.1708721,
"energy_per_atom": -5.738696014285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.1708721,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019807,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.280000Z",
"spacegroup": 139
},
{
"id": "mp-772819",
"created_at": "2022-09-04T14:40:53.189682Z",
"structure_string": "K6 Cu2 P2 C2 O14\n1.0\n7.289833 0.000000 0.000000\n0.000000 5.524699 0.000000\n0.000000 0.134307 9.539665\nK Cu P C O\n6 2 2 2 14\ndirect\n0.750000 0.241178 0.921786 K\n0.984475 0.748682 0.720224 K\n0.515525 0.748682 0.720224 K\n0.484475 0.251318 0.279776 K\n0.015525 0.251318 0.279776 K\n0.250000 0.758822 0.078214 K\n0.250000 0.234049 0.640852 Cu\n0.750000 0.765951 0.359148 Cu\n0.750000 0.287803 0.574994 P\n0.250000 0.712197 0.425006 P\n0.250000 0.267386 0.909016 C\n0.750000 0.732614 0.090984 C\n0.750000 0.753316 0.955947 O\n0.250000 0.073569 0.830562 O\n0.250000 0.474912 0.845093 O\n0.922323 0.250129 0.669574 O\n0.577677 0.250129 0.669574 O\n0.750000 0.560355 0.522282 O\n0.250000 0.882184 0.552757 O\n0.750000 0.117816 0.447243 O\n0.250000 0.439645 0.477718 O\n0.422323 0.749871 0.330426 O\n0.077677 0.749871 0.330426 O\n0.750000 0.525088 0.154907 O\n0.750000 0.926431 0.169438 O\n0.250000 0.246684 0.044053 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"K",
"Cu",
"P",
"C",
"O"
],
"chemical_system": "C-Cu-K-O-P",
"density": 2.9028716116007987,
"density_atomic": 0.0676727808389338,
"volume": 384.2017377988636,
"volume_molar": 8.898911327928342,
"formula_full": "K6 Cu2 P2 C2 O14",
"formula_reduced": "K3CuPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -169.00569165,
"energy_per_atom": -6.500218909615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.38769165,
"band_gap": 0.2125999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0057337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.449000Z",
"spacegroup": 11
},
{
"id": "mp-1189272",
"created_at": "2022-09-04T14:40:53.176271Z",
"structure_string": "Cs4 Al4 Te12\n1.0\n14.135815 0.000000 0.000000\n0.000000 7.308163 0.000000\n0.000000 2.057246 8.038432\nCs Al Te\n4 4 12\ndirect\n0.580031 0.789992 0.744538 Cs\n0.080031 0.710008 0.255462 Cs\n0.419969 0.210008 0.255462 Cs\n0.919969 0.289992 0.744538 Cs\n0.726891 0.848853 0.179198 Al\n0.226891 0.651147 0.820802 Al\n0.273109 0.151147 0.820802 Al\n0.773109 0.348853 0.179198 Al\n0.679374 0.352083 0.455614 Te\n0.179374 0.147917 0.544386 Te\n0.320626 0.647917 0.544386 Te\n0.820626 0.852083 0.455614 Te\n0.830992 0.676400 0.995762 Te\n0.330992 0.823600 0.004238 Te\n0.169008 0.323600 0.004238 Te\n0.669008 0.176400 0.995762 Te\n0.570819 0.655309 0.281239 Te\n0.070819 0.844691 0.718761 Te\n0.429181 0.344691 0.718761 Te\n0.929181 0.155309 0.281239 Te\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"Al",
"Te"
],
"chemical_system": "Al-Cs-Te",
"density": 4.3406830867916915,
"density_atomic": 0.0240840530635904,
"volume": 830.4250097437064,
"volume_molar": 25.00468149650486,
"formula_full": "Cs4 Al4 Te12",
"formula_reduced": "CsAlTe3",
"formula_anonymous": "ABC3",
"energy": -74.44539121,
"energy_per_atom": -3.7222695605,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.38139121,
"band_gap": 1.3209,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022529,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.702000Z",
"spacegroup": 14
}
]
}