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=-volume_molar&page=10184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10182",
"results": [
{
"id": "mp-766375",
"created_at": "2022-09-04T14:43:11.866912Z",
"structure_string": "Li6 Mn1 Ni3 P6 O24\n1.0\n8.470304 0.000000 0.000000\n4.021082 7.533116 0.000000\n4.026855 2.430553 7.129726\nLi Mn Ni P O\n6 1 3 6 24\ndirect\n0.020161 0.012785 0.994081 Li\n0.746368 0.151683 0.352145 Li\n0.482356 0.506860 0.491158 Li\n0.270490 0.858372 0.641352 Li\n0.646691 0.277236 0.856471 Li\n0.858486 0.647142 0.272084 Li\n0.856021 0.853869 0.854382 Mn\n0.138297 0.146193 0.141155 Ni\n0.359437 0.361855 0.355573 Ni\n0.643475 0.646983 0.645402 Ni\n0.050654 0.749349 0.452236 P\n0.452467 0.049469 0.747711 P\n0.748749 0.455547 0.045076 P\n0.244248 0.540318 0.957373 P\n0.544032 0.962316 0.246454 P\n0.955420 0.243952 0.539035 P\n0.129968 0.280571 0.500271 O\n0.289530 0.511564 0.121932 O\n0.030128 0.928646 0.275674 O\n0.542162 0.116766 0.291676 O\n0.246032 0.603595 0.424924 O\n0.013235 0.800163 0.622780 O\n0.267921 0.053052 0.915809 O\n0.452322 0.236026 0.585890 O\n0.602410 0.432117 0.242938 O\n0.202855 0.375323 0.975506 O\n0.073910 0.734408 0.945891 O\n0.365288 0.998502 0.215895 O\n0.624821 0.003693 0.802083 O\n0.913083 0.264945 0.053074 O\n0.806152 0.621890 0.005146 O\n0.397801 0.575226 0.761411 O\n0.575141 0.764508 0.398457 O\n0.733915 0.946007 0.071750 O\n0.957455 0.204717 0.379399 O\n0.762928 0.401059 0.577229 O\n0.473120 0.896798 0.683813 O\n0.945767 0.073853 0.732967 O\n0.679730 0.480528 0.895331 O\n0.896975 0.681113 0.479465 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Mn-Ni-O-P",
"density": 3.0751662923443,
"density_atomic": 0.08792522712666498,
"volume": 454.9320065147634,
"volume_molar": 6.849161448652855,
"formula_full": "Li6 Mn1 Ni3 P6 O24",
"formula_reduced": "Li6MnNi3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -281.62662461,
"energy_per_atom": -7.040665615250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.84762461,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0368024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.016000Z",
"spacegroup": 1
},
{
"id": "mp-26493",
"created_at": "2022-09-04T14:41:10.622319Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n5.012459 0.000000 0.000000\n0.000000 8.377276 0.000000\n0.000000 2.536858 11.916895\nLi Cr P O\n4 4 8 28\ndirect\n0.731275 0.124524 0.298528 Li\n0.268725 0.875476 0.701472 Li\n0.768725 0.624524 0.798528 Li\n0.231275 0.375476 0.201472 Li\n0.239355 0.762456 0.968059 Cr\n0.739355 0.737544 0.531941 Cr\n0.260645 0.262456 0.468059 Cr\n0.760645 0.237544 0.031941 Cr\n0.734059 0.580710 0.115952 P\n0.265941 0.419290 0.884048 P\n0.258688 0.526925 0.642144 P\n0.234059 0.919290 0.384048 P\n0.241312 0.026925 0.142144 P\n0.765941 0.080710 0.615952 P\n0.758688 0.973075 0.857856 P\n0.741312 0.473075 0.357856 P\n0.787814 0.606267 0.242094 O\n0.660476 0.905971 0.621232 O\n0.554349 0.832004 0.860837 O\n0.042865 0.908127 0.843100 O\n0.957135 0.091873 0.156900 O\n0.445651 0.167996 0.139163 O\n0.339524 0.094029 0.378768 O\n0.066744 0.095042 0.590004 O\n0.712186 0.106267 0.742094 O\n0.603665 0.212899 0.542635 O\n0.718130 0.064680 0.949519 O\n0.839524 0.405971 0.121232 O\n0.945651 0.332004 0.360837 O\n0.457135 0.408127 0.343100 O\n0.218130 0.435320 0.550481 O\n0.287814 0.893733 0.257906 O\n0.103665 0.287101 0.957365 O\n0.212186 0.393733 0.757906 O\n0.433256 0.595042 0.090004 O\n0.896335 0.712899 0.042635 O\n0.566744 0.404958 0.909996 O\n0.781870 0.564680 0.449519 O\n0.542865 0.591873 0.656900 O\n0.054349 0.667996 0.639163 O\n0.160476 0.594029 0.878768 O\n0.281870 0.935320 0.050481 O\n0.396335 0.787101 0.457365 O\n0.933256 0.904958 0.409996 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0911871672411313,
"density_atomic": 0.08792976376310353,
"volume": 500.39938829521765,
"volume_molar": 6.848808073935675,
"formula_full": "Li4 Cr4 P8 O28",
"formula_reduced": "LiCrP2O7",
"formula_anonymous": "ABC2D7",
"energy": -344.59745648,
"energy_per_atom": -7.831760374545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.36545648,
"band_gap": 2.8819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9989734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.505000Z",
"spacegroup": 14
},
{
"id": "mp-26971",
"created_at": "2022-09-04T14:45:12.812898Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n7.858857 -4.190823 0.000000\n7.858857 4.190823 0.000000\n5.624053 0.000000 6.906131\nLi Cr P O\n6 4 6 24\ndirect\n0.079582 0.332378 0.735666 Li\n0.920418 0.667622 0.264334 Li\n0.667622 0.264334 0.920418 Li\n0.264334 0.920418 0.667622 Li\n0.735666 0.079582 0.332378 Li\n0.332378 0.735666 0.079582 Li\n0.855445 0.855445 0.855445 Cr\n0.651175 0.651175 0.651175 Cr\n0.348825 0.348825 0.348825 Cr\n0.144555 0.144555 0.144555 Cr\n0.462447 0.039290 0.749761 P\n0.749761 0.462447 0.039290 P\n0.250239 0.537553 0.960710 P\n0.537553 0.960710 0.250239 P\n0.039290 0.749761 0.462447 P\n0.960710 0.250239 0.537553 P\n0.120601 0.745361 0.869088 O\n0.462864 0.841798 0.788228 O\n0.788228 0.462864 0.841798 O\n0.841798 0.788228 0.462864 O\n0.158202 0.211772 0.537136 O\n0.211772 0.537136 0.158202 O\n0.537136 0.158202 0.211772 O\n0.170050 0.533487 0.493099 O\n0.130912 0.879399 0.254639 O\n0.003714 0.804376 0.615562 O\n0.254639 0.130912 0.879399 O\n0.869088 0.120601 0.745361 O\n0.533487 0.493099 0.170050 O\n0.195624 0.384438 0.996286 O\n0.493099 0.170050 0.533487 O\n0.384438 0.996286 0.195624 O\n0.615562 0.003714 0.804376 O\n0.879399 0.254639 0.130912 O\n0.804376 0.615562 0.003714 O\n0.466513 0.506901 0.829950 O\n0.506901 0.829950 0.466513 O\n0.745361 0.869088 0.120601 O\n0.996286 0.195624 0.384438 O\n0.829950 0.466513 0.506901 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9912491426596945,
"density_atomic": 0.08792987959152695,
"volume": 454.90793557113494,
"volume_molar": 6.848799052125964,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -308.00789561,
"energy_per_atom": -7.70019739025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.52389561,
"band_gap": 2.6795,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9985729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.881000Z",
"spacegroup": 148
},
{
"id": "mp-756101",
"created_at": "2022-09-04T14:48:09.583036Z",
"structure_string": "Fe6 O7 F5\n1.0\n4.727400 0.000000 0.000000\n0.078106 5.608417 0.000000\n0.081641 0.570168 7.720987\nFe O F\n6 7 5\ndirect\n0.478836 0.848272 0.666837 Fe\n0.494723 0.499422 0.998209 Fe\n0.543083 0.162248 0.340795 Fe\n0.028354 0.324382 0.663205 Fe\n0.941797 0.656617 0.324218 Fe\n0.005712 0.003739 0.004381 Fe\n0.817836 0.365602 0.444440 O\n0.796941 0.709487 0.093687 O\n0.697714 0.212163 0.102775 O\n0.689329 0.860697 0.443347 O\n0.313925 0.136836 0.561333 O\n0.301583 0.792079 0.895227 O\n0.195612 0.294340 0.895289 O\n0.802238 0.036198 0.767042 F\n0.702031 0.537014 0.760817 F\n0.299362 0.467610 0.238479 F\n0.195791 0.958328 0.238823 F\n0.195133 0.634969 0.561096 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.3970280818628025,
"density_atomic": 0.08792999246936868,
"volume": 204.70830821770497,
"volume_molar": 6.848790260158244,
"formula_full": "Fe6 O7 F5",
"formula_reduced": "Fe6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -129.02377991,
"energy_per_atom": -7.167987772777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.36877991,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.0011415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.753000Z",
"spacegroup": 1
},
{
"id": "mp-558822",
"created_at": "2022-09-04T14:43:57.550067Z",
"structure_string": "Na4 Fe6 P6 O24\n1.0\n6.328076 5.960432 0.000000\n-6.328076 5.960432 0.000000\n0.000000 2.714449 6.030337\nNa Fe P O\n4 6 6 24\ndirect\n0.984243 0.015757 0.750000 Na\n0.015757 0.984243 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.943703 0.619372 0.624775 Fe\n0.619372 0.943703 0.124775 Fe\n0.056297 0.380628 0.375225 Fe\n0.730311 0.269689 0.250000 Fe\n0.269689 0.730311 0.750000 Fe\n0.380628 0.056297 0.875225 Fe\n0.125052 0.341849 0.882626 P\n0.658151 0.874948 0.617374 P\n0.291177 0.708823 0.250000 P\n0.341849 0.125052 0.382626 P\n0.708823 0.291177 0.750000 P\n0.874948 0.658151 0.117374 P\n0.604902 0.955843 0.804933 O\n0.263500 0.530772 0.254798 O\n0.528177 0.728985 0.667302 O\n0.955843 0.604902 0.304933 O\n0.271015 0.471823 0.832698 O\n0.322794 0.996035 0.612423 O\n0.530772 0.263500 0.754798 O\n0.829650 0.827726 0.605946 O\n0.677206 0.003965 0.387577 O\n0.261805 0.821817 0.038187 O\n0.996035 0.322794 0.112423 O\n0.827726 0.829650 0.105946 O\n0.471823 0.271015 0.332698 O\n0.044157 0.395098 0.695067 O\n0.736500 0.469228 0.745202 O\n0.003965 0.677206 0.887577 O\n0.469228 0.736500 0.245202 O\n0.395098 0.044157 0.195067 O\n0.172274 0.170350 0.894054 O\n0.738195 0.178183 0.961813 O\n0.170350 0.172274 0.394054 O\n0.178183 0.738195 0.461813 O\n0.821817 0.261805 0.538187 O\n0.728985 0.528177 0.167302 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Na-O-P",
"density": 3.6388241316717926,
"density_atomic": 0.08793038782124456,
"volume": 454.90530624426225,
"volume_molar": 6.848759466684636,
"formula_full": "Na4 Fe6 P6 O24",
"formula_reduced": "Na2Fe3(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -302.96680384,
"energy_per_atom": -7.5741700960000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.94280384,
"band_gap": 0.5505,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.309000Z",
"spacegroup": 15
},
{
"id": "mp-1180167",
"created_at": "2022-09-04T14:41:22.911045Z",
"structure_string": "Na4 B4 H16\n1.0\n5.106727 0.000000 0.000000\n0.000000 6.163337 0.000000\n0.000000 0.000000 8.671840\nNa B H\n4 4 16\ndirect\n0.250000 0.243396 0.651430 Na\n0.250000 0.256604 0.151430 Na\n0.750000 0.756604 0.348570 Na\n0.750000 0.743396 0.848570 Na\n0.250000 0.881301 0.797803 B\n0.250000 0.618699 0.297803 B\n0.750000 0.118699 0.202197 B\n0.750000 0.381301 0.702197 B\n0.250000 0.703334 0.860374 H\n0.250000 0.796666 0.360374 H\n0.750000 0.296666 0.139626 H\n0.750000 0.203334 0.639626 H\n0.750000 0.356418 0.843593 H\n0.750000 0.143582 0.343593 H\n0.250000 0.643582 0.156407 H\n0.250000 0.856418 0.656407 H\n0.059526 0.510460 0.337609 H\n0.440474 0.989540 0.837609 H\n0.559526 0.489540 0.662391 H\n0.940474 0.010460 0.162391 H\n0.940474 0.489540 0.662391 H\n0.559526 0.010460 0.162391 H\n0.440474 0.510460 0.337609 H\n0.059526 0.989540 0.837609 H\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Na",
"B",
"H"
],
"chemical_system": "B-H-Na",
"density": 0.9206714013911134,
"density_atomic": 0.08793088192066723,
"volume": 272.94165002977246,
"volume_molar": 6.848720982274783,
"formula_full": "Na4 B4 H16",
"formula_reduced": "NaBH4",
"formula_anonymous": "ABC4",
"energy": -95.72531808,
"energy_per_atom": -3.98855492,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.86131808,
"band_gap": 5.640499999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.571000Z",
"spacegroup": 62
},
{
"id": "mp-763194",
"created_at": "2022-09-04T14:47:01.385921Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.354421 -0.045918 0.003865\n2.634016 4.662178 -0.004045\n-0.180466 0.311939 9.973709\nLi Mn B O\n2 4 4 12\ndirect\n0.128367 0.836746 0.667676 Li\n0.163262 0.871634 0.167669 Li\n0.515440 0.187452 0.127129 Mn\n0.812321 0.484662 0.627096 Mn\n0.167644 0.476991 0.377821 Mn\n0.523005 0.832402 0.877817 Mn\n0.161973 0.493785 0.872830 B\n0.506213 0.838049 0.372834 B\n0.492278 0.155168 0.628235 B\n0.844846 0.507705 0.128238 B\n0.066658 0.554109 0.182252 O\n0.445893 0.933342 0.682239 O\n0.246366 0.399790 0.573498 O\n0.600226 0.753621 0.073496 O\n0.211915 0.717254 0.857557 O\n0.282746 0.788100 0.357558 O\n0.370325 0.232175 0.926441 O\n0.767831 0.629704 0.426431 O\n0.483219 0.101754 0.332817 O\n0.898251 0.516791 0.832789 O\n0.751494 0.135725 0.632265 O\n0.864253 0.248516 0.132271 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.111877263238642,
"density_atomic": 0.08793113706844115,
"volume": 250.1957865377803,
"volume_molar": 6.848701109497391,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -179.74571989,
"energy_per_atom": -8.170259995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.82971989,
"band_gap": 0.2471999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9978069,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.599000Z",
"spacegroup": 9
},
{
"id": "mp-757794",
"created_at": "2022-09-04T14:41:59.311364Z",
"structure_string": "Li12 Hf4 O12\n1.0\n9.599885 0.000000 0.000000\n0.000000 9.599885 0.000000\n0.000000 0.000000 3.455276\nLi Hf O\n12 4 12\ndirect\n0.356493 0.086368 0.500000 Li\n0.586368 0.143507 0.000000 Li\n0.173589 0.173589 0.000000 Li\n0.673589 0.326411 0.500000 Li\n0.086368 0.356493 0.500000 Li\n0.856493 0.413632 0.000000 Li\n0.143507 0.586368 0.000000 Li\n0.913632 0.643507 0.500000 Li\n0.326411 0.673589 0.500000 Li\n0.826411 0.826411 0.000000 Li\n0.413632 0.856493 0.000000 Li\n0.643507 0.913632 0.500000 Li\n0.880692 0.119308 0.500000 Hf\n0.380692 0.380692 0.000000 Hf\n0.619308 0.619308 0.000000 Hf\n0.119308 0.880692 0.500000 Hf\n0.102474 0.102474 0.500000 O\n0.672829 0.114713 0.500000 O\n0.385287 0.172829 0.000000 O\n0.885287 0.327171 0.500000 O\n0.172829 0.385287 0.000000 O\n0.602474 0.397526 0.000000 O\n0.397526 0.602474 0.000000 O\n0.827171 0.614713 0.000000 O\n0.114713 0.672829 0.500000 O\n0.614713 0.827171 0.000000 O\n0.327171 0.885287 0.500000 O\n0.897526 0.897526 0.500000 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Hf",
"O"
],
"chemical_system": "Hf-Li-O",
"density": 5.158673823890299,
"density_atomic": 0.08793124589258987,
"volume": 318.43060695628805,
"volume_molar": 6.84869263351072,
"formula_full": "Li12 Hf4 O12",
"formula_reduced": "Li3HfO3",
"formula_anonymous": "AB3C3",
"energy": -195.93122453,
"energy_per_atom": -6.997543733214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.68722453,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.161000Z",
"spacegroup": 136
},
{
"id": "mp-24742",
"created_at": "2022-09-04T14:42:06.173523Z",
"structure_string": "K8 Mg4 H32 S8 O48\n1.0\n9.620584 0.000000 0.000000\n0.000000 10.016332 0.000000\n0.000000 1.158389 11.801627\nK Mg H S O\n8 4 32 8 48\ndirect\n0.758207 0.740888 0.666853 K\n0.258207 0.259112 0.833147 K\n0.241793 0.259112 0.333147 K\n0.741793 0.740888 0.166853 K\n0.230936 0.760435 0.665979 K\n0.730936 0.239565 0.834021 K\n0.769064 0.239565 0.334021 K\n0.269064 0.760435 0.165979 K\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.513849 0.273795 0.445708 H\n0.013849 0.726205 0.054292 H\n0.486151 0.726205 0.554292 H\n0.986151 0.273795 0.945708 H\n0.481008 0.264389 0.575589 H\n0.981008 0.735611 0.924411 H\n0.518992 0.735611 0.424411 H\n0.018992 0.264389 0.075589 H\n0.220594 0.046429 0.553550 H\n0.720594 0.953571 0.946450 H\n0.779406 0.953571 0.446450 H\n0.279406 0.046429 0.053550 H\n0.221353 0.966161 0.441480 H\n0.721353 0.033839 0.058520 H\n0.778647 0.033839 0.558520 H\n0.278647 0.966161 0.941480 H\n0.135096 0.271150 0.589472 H\n0.635096 0.728850 0.910528 H\n0.864904 0.728850 0.410528 H\n0.364904 0.271150 0.089472 H\n0.754368 0.610887 0.420033 H\n0.254368 0.389113 0.079967 H\n0.136441 0.727632 0.419293 H\n0.636441 0.272368 0.080707 H\n0.863559 0.272368 0.580707 H\n0.363559 0.727632 0.919293 H\n0.236450 0.603267 0.420219 H\n0.736450 0.396733 0.079781 H\n0.763550 0.396733 0.579781 H\n0.263550 0.603267 0.920219 H\n0.245632 0.389113 0.579967 H\n0.745632 0.610887 0.920033 H\n0.506835 0.478423 0.709169 S\n0.494994 0.954186 0.795658 S\n0.005006 0.954186 0.295658 S\n0.505006 0.045814 0.204342 S\n0.993165 0.478423 0.209169 S\n0.493165 0.521577 0.290831 S\n0.994994 0.045814 0.704342 S\n0.006835 0.521577 0.790831 S\n0.846453 0.452626 0.178000 O\n0.346453 0.547374 0.322000 O\n0.153547 0.547374 0.822000 O\n0.653547 0.452626 0.678000 O\n0.011078 0.941880 0.171883 O\n0.511078 0.058120 0.328117 O\n0.988922 0.058120 0.828117 O\n0.488922 0.941880 0.671883 O\n0.505739 0.904707 0.179664 O\n0.005739 0.095293 0.320336 O\n0.494261 0.095293 0.820336 O\n0.994261 0.904707 0.679664 O\n0.511644 0.561719 0.166777 O\n0.011644 0.438281 0.333223 O\n0.488356 0.438281 0.833223 O\n0.988356 0.561719 0.666777 O\n0.025329 0.623249 0.182476 O\n0.525329 0.376751 0.317524 O\n0.410426 0.393610 0.646638 O\n0.474671 0.623249 0.682476 O\n0.341250 0.640129 0.963376 O\n0.841250 0.359871 0.536624 O\n0.658750 0.359871 0.036624 O\n0.158750 0.640129 0.463376 O\n0.342050 0.359023 0.046184 O\n0.842049 0.640977 0.453816 O\n0.910426 0.606390 0.853362 O\n0.157950 0.359023 0.546184 O\n0.218926 0.012159 0.994700 O\n0.718926 0.987841 0.505300 O\n0.781074 0.987841 0.005300 O\n0.281074 0.012159 0.494700 O\n0.990212 0.208919 0.014543 O\n0.490212 0.791081 0.485457 O\n0.009788 0.791081 0.985457 O\n0.509788 0.208919 0.514543 O\n0.589574 0.606390 0.353362 O\n0.089574 0.393610 0.146638 O\n0.125309 0.114569 0.658045 O\n0.625309 0.885431 0.841955 O\n0.874691 0.885431 0.341955 O\n0.374691 0.114569 0.158045 O\n0.129433 0.882397 0.349668 O\n0.629433 0.117603 0.150332 O\n0.870567 0.117603 0.650332 O\n0.370567 0.882397 0.849668 O\n0.657950 0.640977 0.953816 O\n0.974671 0.376751 0.817524 O\n",
"nsites": 100,
"nelements": 5,
"elements": [
"K",
"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-K-Mg-O-S",
"density": 2.141675460063239,
"density_atomic": 0.08793220599683019,
"volume": 1137.2397504004941,
"volume_molar": 6.848617854779042,
"formula_full": "K8 Mg4 H32 S8 O48",
"formula_reduced": "K2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy": -578.61352944,
"energy_per_atom": -5.7861352944,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.63752944,
"band_gap": 5.18,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.899000Z",
"spacegroup": 14
},
{
"id": "mp-1227726",
"created_at": "2022-09-04T14:47:05.849978Z",
"structure_string": "Ca8 Mn4 Al4 O22\n1.0\n14.809349 3.802543 0.000000\n-14.809349 3.802543 0.000000\n0.000000 3.736664 3.837021\nCa Mn Al O\n8 4 4 22\ndirect\n0.949375 0.563924 0.491858 Ca\n0.050625 0.436076 0.508142 Ca\n0.436076 0.050625 0.508142 Ca\n0.563924 0.949375 0.491858 Ca\n0.713389 0.855036 0.447171 Ca\n0.286611 0.144964 0.552829 Ca\n0.144964 0.286611 0.552829 Ca\n0.855036 0.713389 0.447171 Ca\n0.384918 0.135599 0.992472 Mn\n0.615082 0.864401 0.007528 Mn\n0.864401 0.615082 0.007528 Mn\n0.135599 0.384918 0.992472 Mn\n0.500000 0.000000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.320410 0.320410 0.013353 Al\n0.679590 0.679590 0.986647 Al\n0.144339 0.248700 0.040322 O\n0.855661 0.751300 0.959678 O\n0.751300 0.855661 0.959678 O\n0.248700 0.144339 0.040322 O\n0.506425 0.136367 0.932684 O\n0.493575 0.863633 0.067316 O\n0.863633 0.493575 0.067316 O\n0.136367 0.506425 0.932684 O\n0.757049 0.242951 0.000000 O\n0.243465 0.756535 0.500000 O\n0.756535 0.243465 0.500000 O\n0.242951 0.757049 0.000000 O\n0.609181 0.390819 0.000000 O\n0.387771 0.612229 0.500000 O\n0.612229 0.387771 0.500000 O\n0.390819 0.609181 0.000000 O\n0.130018 0.869982 0.000000 O\n0.871331 0.128669 0.500000 O\n0.128669 0.871331 0.500000 O\n0.869982 0.130018 0.000000 O\n0.652415 0.652415 0.670327 O\n0.347585 0.347585 0.329673 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mn-O",
"density": 3.84361938692653,
"density_atomic": 0.08793248023404197,
"volume": 432.1497573917944,
"volume_molar": 6.8485964958243075,
"formula_full": "Ca8 Mn4 Al4 O22",
"formula_reduced": "Ca4Mn2Al2O11",
"formula_anonymous": "A2B2C4D11",
"energy": -286.6777203,
"energy_per_atom": -7.544150534210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.8917203,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0488474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.491000Z",
"spacegroup": 12
},
{
"id": "mp-765749",
"created_at": "2022-09-04T14:39:36.164022Z",
"structure_string": "Ni6 O2 F10\n1.0\n3.345714 4.521127 0.000000\n-3.345714 4.521127 0.000000\n0.000000 2.682900 6.766377\nNi O F\n6 2 10\ndirect\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.159352 0.159352 0.837346 Ni\n0.162933 0.162933 0.327871 Ni\n0.837067 0.837067 0.672129 Ni\n0.840648 0.840648 0.162654 Ni\n0.066646 0.066646 0.130557 O\n0.933354 0.933354 0.869443 O\n0.469382 0.860600 0.832898 F\n0.801812 0.198188 0.500000 F\n0.735014 0.735014 0.465476 F\n0.395191 0.395191 0.798170 F\n0.604809 0.604809 0.201830 F\n0.264986 0.264986 0.534524 F\n0.530618 0.139400 0.167102 F\n0.198188 0.801812 0.500000 F\n0.860600 0.469382 0.832898 F\n0.139400 0.530618 0.167102 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ni",
"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.657443977410793,
"density_atomic": 0.08793277877088097,
"volume": 204.70182168245907,
"volume_molar": 6.848573244445492,
"formula_full": "Ni6 O2 F10",
"formula_reduced": "Ni3OF5",
"formula_anonymous": "AB3C5",
"energy": -99.59769784,
"energy_per_atom": -5.533205435555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.35769783999999,
"band_gap": 0.3335999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9997957,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.814000Z",
"spacegroup": 12
},
{
"id": "mp-768508",
"created_at": "2022-09-04T14:44:30.182378Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n5.085502 0.000000 0.000000\n-0.700162 8.463157 0.000000\n-0.815199 -1.498797 12.682981\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.749800 0.204430 0.439214 Li\n0.595749 0.250600 0.206794 Li\n0.721435 0.271343 0.981867 Li\n0.757107 0.945875 0.783361 Li\n0.619256 0.298614 0.667077 Li\n0.349552 0.806649 0.198294 Li\n0.222224 0.780052 0.426350 Li\n0.258389 0.778265 0.930028 Li\n0.794305 0.680876 0.086575 Fe\n0.767544 0.689687 0.588953 Fe\n0.159203 0.373245 0.330323 Fe\n0.169131 0.366549 0.829288 Fe\n0.689852 0.604268 0.330985 P\n0.703569 0.600614 0.831619 P\n0.258775 0.449578 0.085543 P\n0.232286 0.450997 0.585559 P\n0.720581 0.969096 0.082194 C\n0.653456 0.969514 0.573223 C\n0.217182 0.079057 0.327321 C\n0.291474 0.085223 0.843789 C\n0.951239 0.918289 0.099428 O\n0.799135 0.440874 0.295841 O\n0.855830 0.687288 0.430197 O\n0.870686 0.930708 0.622221 O\n0.813544 0.440410 0.791854 O\n0.872713 0.680077 0.931880 O\n0.696220 0.708711 0.239378 O\n0.676832 0.113836 0.082135 O\n0.719707 0.716793 0.747378 O\n0.617784 0.113046 0.561200 O\n0.555406 0.474931 0.060518 O\n0.417945 0.192237 0.337123 O\n0.533808 0.485058 0.570156 O\n0.460902 0.214254 0.852445 O\n0.523549 0.852003 0.065484 O\n0.394298 0.574647 0.357263 O\n0.483693 0.847723 0.540698 O\n0.409126 0.569245 0.857616 O\n0.254914 0.933693 0.323163 O\n0.243598 0.342390 0.175431 O\n0.372602 0.948776 0.846378 O\n0.223077 0.338663 0.674122 O\n0.151549 0.612499 0.121425 O\n0.985306 0.134267 0.321230 O\n0.086832 0.362056 0.482800 O\n0.107798 0.606583 0.616922 O\n0.043956 0.114679 0.830442 O\n0.090945 0.370505 0.985359 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.734252563468084,
"density_atomic": 0.08793336006890219,
"volume": 545.8679159125559,
"volume_molar": 6.848527970819282,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -356.18984831,
"energy_per_atom": -7.420621839791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.92984831,
"band_gap": 1.6345999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0020139,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.163000Z",
"spacegroup": 1
}
]
}