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=12194",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy&page=12192",
"results": [
{
"id": "mp-1074382",
"created_at": "2022-09-04T14:42:27.525573Z",
"structure_string": "Mg8 Si6\n1.0\n6.054324 0.000000 0.000000\n-1.714604 6.785606 0.000000\n-1.043218 -3.244693 6.678913\nMg Si\n8 6\ndirect\n0.772627 0.634214 0.530993 Mg\n0.105685 0.928784 0.085839 Mg\n0.703569 0.358297 0.781004 Mg\n0.962652 0.091651 0.490033 Mg\n0.381940 0.820491 0.432879 Mg\n0.855794 0.314219 0.177377 Mg\n0.295881 0.415554 0.014022 Mg\n0.559757 0.851283 0.991754 Mg\n0.534945 0.172243 0.361835 Si\n0.156969 0.576272 0.711406 Si\n0.243009 0.981689 0.769298 Si\n0.783826 0.672767 0.181784 Si\n0.284118 0.398713 0.410134 Si\n0.859349 0.033952 0.811713 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.1965414532002145,
"density_atomic": 0.05102323041629381,
"volume": 274.38482208545594,
"volume_molar": 11.802743007186944,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.83568905,
"energy_per_atom": -3.202549217857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.26168905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.144000Z",
"spacegroup": 1
},
{
"id": "mp-1228403",
"created_at": "2022-09-04T14:42:38.223211Z",
"structure_string": "Ba2 Ga7 Ag1\n1.0\n4.619705 0.000000 0.000000\n0.000000 4.619705 0.000000\n0.000000 0.000000 10.999845\nBa Ga Ag\n2 7 1\ndirect\n0.500000 0.000000 0.747635 Ba\n0.000000 0.500000 0.252365 Ba\n0.000000 0.500000 0.872574 Ga\n0.500000 0.000000 0.370384 Ga\n0.500000 0.000000 0.127426 Ga\n0.000000 0.500000 0.629616 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Ga",
"Ag"
],
"chemical_system": "Ag-Ba-Ga",
"density": 6.158065821297286,
"density_atomic": 0.04259758194048881,
"volume": 234.75510919776048,
"volume_molar": 14.137283117180843,
"formula_full": "Ba2 Ga7 Ag1",
"formula_reduced": "Ba2Ga7Ag",
"formula_anonymous": "AB2C7",
"energy": -31.97101267,
"energy_per_atom": -3.197101267,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.97101267,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2156032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.949000Z",
"spacegroup": 115
},
{
"id": "mp-759736",
"created_at": "2022-09-04T14:42:27.522234Z",
"structure_string": "Mn13 Cu11 O32\n1.0\n2.959007 5.257136 0.000000\n-2.959007 5.257136 0.000000\n0.000000 2.546405 19.516907\nMn Cu O\n13 11 32\ndirect\n0.625523 0.125930 0.624311 Mn\n0.750879 0.750879 0.750551 Mn\n0.125930 0.625523 0.624311 Mn\n0.375097 0.375097 0.375725 Mn\n0.624903 0.624903 0.624275 Mn\n0.874070 0.374477 0.375689 Mn\n0.374477 0.874070 0.375689 Mn\n0.249121 0.249121 0.249449 Mn\n0.625374 0.126032 0.124396 Mn\n0.126032 0.625374 0.124396 Mn\n0.000000 0.000000 0.000000 Mn\n0.873968 0.374626 0.875604 Mn\n0.374626 0.873968 0.875604 Mn\n0.097063 0.097063 0.719100 Cu\n0.151163 0.151163 0.533577 Cu\n0.399149 0.399149 0.783334 Cu\n0.848837 0.848837 0.466423 Cu\n0.500000 0.500000 0.500000 Cu\n0.902937 0.902937 0.280900 Cu\n0.124956 0.124956 0.124287 Cu\n0.600851 0.600851 0.216666 Cu\n0.349423 0.349423 0.967437 Cu\n0.650577 0.650577 0.032563 Cu\n0.875044 0.875044 0.875713 Cu\n0.778373 0.318557 0.569113 O\n0.318754 0.318754 0.568381 O\n0.476908 0.928477 0.682574 O\n0.930220 0.930220 0.681595 O\n0.928477 0.476908 0.682574 O\n0.818283 0.818283 0.567946 O\n0.681443 0.221627 0.430887 O\n0.181717 0.181717 0.432054 O\n0.318557 0.778373 0.569113 O\n0.432542 0.432542 0.680709 O\n0.069780 0.069780 0.318405 O\n0.523092 0.071523 0.317426 O\n0.221627 0.681443 0.430887 O\n0.681246 0.681246 0.431619 O\n0.315365 0.315365 0.069379 O\n0.567458 0.567458 0.319291 O\n0.435569 0.976870 0.183411 O\n0.071523 0.523092 0.317426 O\n0.814660 0.275448 0.065984 O\n0.934514 0.934514 0.179843 O\n0.275448 0.814660 0.065984 O\n0.819600 0.819600 0.067390 O\n0.180400 0.180400 0.932610 O\n0.431534 0.431534 0.180876 O\n0.724552 0.185340 0.934016 O\n0.976870 0.435569 0.183411 O\n0.065486 0.065486 0.820157 O\n0.185340 0.724552 0.934016 O\n0.684635 0.684635 0.930621 O\n0.564431 0.023130 0.816589 O\n0.568466 0.568466 0.819124 O\n0.023130 0.564431 0.816589 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O",
"density": 5.264832492833221,
"density_atomic": 0.09222567317700955,
"volume": 607.2061940119288,
"volume_molar": 6.5297878047923295,
"formula_full": "Mn13 Cu11 O32",
"formula_reduced": "Mn13Cu11O32",
"formula_anonymous": "A11B13C32",
"energy": -408.11556117,
"energy_per_atom": -7.287777878035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.44756117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.6473934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.095000Z",
"spacegroup": 12
},
{
"id": "mp-756779",
"created_at": "2022-09-04T14:42:27.549451Z",
"structure_string": "Fe8 O12 F4\n1.0\n3.008457 -6.908212 0.000000\n3.008457 6.908212 0.000000\n0.000000 0.000000 6.390592\nFe O F\n8 12 4\ndirect\n0.372919 0.124425 0.750000 Fe\n0.875575 0.627081 0.750000 Fe\n0.613982 0.386018 0.250000 Fe\n0.127613 0.872387 0.250000 Fe\n0.872387 0.127613 0.750000 Fe\n0.386018 0.613982 0.750000 Fe\n0.124425 0.372919 0.250000 Fe\n0.627081 0.875575 0.250000 Fe\n0.534460 0.465540 0.750000 O\n0.375204 0.125895 0.444617 O\n0.874105 0.624796 0.444617 O\n0.375204 0.125895 0.055383 O\n0.125895 0.375204 0.555383 O\n0.624796 0.874105 0.555383 O\n0.874105 0.624796 0.055383 O\n0.210945 0.789055 0.750000 O\n0.465540 0.534460 0.250000 O\n0.789055 0.210945 0.250000 O\n0.125895 0.375204 0.944617 O\n0.624796 0.874105 0.944617 O\n0.021826 0.978174 0.750000 F\n0.724806 0.275194 0.750000 F\n0.978174 0.021826 0.250000 F\n0.275194 0.724806 0.250000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.468075772152182,
"density_atomic": 0.09035052685654753,
"volume": 265.6320979522962,
"volume_molar": 6.665307851011814,
"formula_full": "Fe8 O12 F4",
"formula_reduced": "Fe2O3F",
"formula_anonymous": "AB2C3",
"energy": -161.84469441,
"energy_per_atom": -6.7435289337499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.70469441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1152034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.722000Z",
"spacegroup": 63
},
{
"id": "mp-1298652",
"created_at": "2022-09-04T14:42:27.555725Z",
"structure_string": "Li6 Co8 O16\n1.0\n2.807182 5.009595 0.026171\n-2.852531 -1.593095 9.808902\n5.707775 -0.053745 -0.008064\nLi Co O\n6 8 16\ndirect\n0.512361 0.006549 0.996104 Li\n0.987637 0.493451 0.503896 Li\n0.997109 0.004927 0.502669 Li\n0.502890 0.495073 0.997330 Li\n0.510473 0.001651 0.497260 Li\n0.989528 0.498349 0.002739 Li\n0.250000 0.749999 0.749998 Co\n0.750000 0.750000 0.750001 Co\n0.749999 0.749999 0.249999 Co\n0.750001 0.250001 0.749999 Co\n0.250002 0.749999 0.250003 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.249999 0.250000 0.750000 Co\n0.374200 0.134284 0.376869 O\n0.860597 0.638695 0.888815 O\n0.125800 0.365717 0.123131 O\n0.639401 0.861305 0.611186 O\n0.876678 0.140983 0.392343 O\n0.364783 0.647398 0.897401 O\n0.101253 0.358815 0.632188 O\n0.595638 0.854820 0.138257 O\n0.876391 0.139590 0.874762 O\n0.386281 0.650609 0.381024 O\n0.623608 0.360411 0.625239 O\n0.113719 0.849392 0.118977 O\n0.398748 0.141186 0.867812 O\n0.904362 0.645179 0.361744 O\n0.623324 0.359017 0.107656 O\n0.135216 0.852600 0.602600 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 4.526963063999009,
"density_atomic": 0.10633964109054184,
"volume": 282.1149262151148,
"volume_molar": 5.663119320548118,
"formula_full": "Li6 Co8 O16",
"formula_reduced": "Li3(CoO2)4",
"formula_anonymous": "A3B4C8",
"energy": -193.25962441,
"energy_per_atom": -6.441987480333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.16362441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5834115,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.392000Z",
"spacegroup": 2
},
{
"id": "mp-662606",
"created_at": "2022-09-04T14:42:27.560941Z",
"structure_string": "Lu4 Ta24 Br52 O12\n1.0\n9.378799 0.000000 -1.588460\n-0.269033 9.374940 -1.588460\n-0.004599 -0.004732 28.454861\nLu Ta Br O\n4 24 52 12\ndirect\n0.154555 0.654555 0.309111 Lu\n0.345445 0.845445 0.690889 Lu\n0.595445 0.595445 0.190889 Lu\n0.404555 0.404555 0.809111 Lu\n0.421510 0.363876 0.570731 Ta\n0.500172 0.800108 0.372665 Ta\n0.877507 0.449892 0.127335 Ta\n0.180505 0.470649 0.179540 Ta\n0.322557 0.750172 0.872664 Ta\n0.427443 0.127507 0.627336 Ta\n0.872493 0.572557 0.372665 Ta\n0.199892 0.499828 0.627336 Ta\n0.149221 0.206855 0.570731 Ta\n0.328490 0.043145 0.929269 Ta\n0.793145 0.850779 0.429269 Ta\n0.458891 0.430505 0.679540 Ta\n0.636124 0.578490 0.429269 Ta\n0.529351 0.819495 0.820460 Ta\n0.956855 0.671510 0.070731 Ta\n0.750965 0.779351 0.320460 Ta\n0.249828 0.677443 0.127335 Ta\n0.999035 0.708891 0.179540 Ta\n0.291109 0.000965 0.820460 Ta\n0.113876 0.399221 0.070731 Ta\n0.550108 0.122493 0.872664 Ta\n0.220649 0.249035 0.679540 Ta\n0.600779 0.886124 0.929269 Ta\n0.569495 0.541109 0.320460 Ta\n0.113256 0.132462 0.874067 Br\n0.123950 0.433015 0.357946 Br\n0.996733 0.496733 0.993465 Br\n0.233996 0.924930 0.357946 Br\n0.828675 0.828675 1.000000 Br\n0.674930 0.373950 0.857946 Br\n0.895221 0.222614 0.063433 Br\n0.043262 0.741334 0.441197 Br\n0.882462 0.010811 0.374067 Br\n0.258395 0.239189 0.125933 Br\n0.048825 0.465509 0.695800 Br\n0.183015 0.483996 0.857946 Br\n0.111549 0.125000 0.750000 Br\n0.449863 0.293262 0.941197 Br\n0.769709 0.353024 0.304200 Br\n0.352065 0.508666 0.058803 Br\n0.159181 0.831787 0.936567 Br\n0.503267 0.003267 0.006535 Br\n0.867538 0.886744 0.125933 Br\n0.168213 0.840819 0.063433 Br\n0.989189 0.117538 0.625933 Br\n0.626050 0.325070 0.142054 Br\n0.706738 0.550137 0.058803 Br\n0.300137 0.602065 0.558803 Br\n0.875000 0.888451 0.250000 Br\n0.590819 0.145221 0.563433 Br\n0.171325 0.171325 0.000000 Br\n0.534491 0.951175 0.304200 Br\n0.258666 0.956738 0.558803 Br\n0.921325 0.078675 0.500000 Br\n0.375000 0.361549 0.250000 Br\n0.638451 0.625000 0.750000 Br\n0.516004 0.816985 0.142054 Br\n0.701175 0.019709 0.804200 Br\n0.646976 0.230291 0.695800 Br\n0.246733 0.246733 0.493465 Br\n0.581787 0.027386 0.436567 Br\n0.491334 0.647935 0.941197 Br\n0.980291 0.298825 0.195800 Br\n0.491605 0.363256 0.374067 Br\n0.777386 0.104779 0.936567 Br\n0.636744 0.508395 0.625933 Br\n0.972614 0.418213 0.563433 Br\n0.397935 0.699863 0.441197 Br\n0.854779 0.409181 0.436567 Br\n0.578675 0.421325 0.500000 Br\n0.753267 0.753267 0.506535 Br\n0.103024 0.784491 0.804200 Br\n0.215509 0.896976 0.195800 Br\n0.075070 0.766004 0.642054 Br\n0.566985 0.876050 0.642054 Br\n0.760811 0.741605 0.874067 Br\n0.398507 0.184408 0.823193 O\n0.366357 0.366357 0.732714 O\n0.351493 0.611215 0.676807 O\n0.633643 0.633643 0.267286 O\n0.383643 0.883643 0.767286 O\n0.388785 0.648507 0.323193 O\n0.815592 0.601493 0.176807 O\n0.424687 0.638785 0.823193 O\n0.325313 0.065592 0.676807 O\n0.361215 0.575313 0.176807 O\n0.934408 0.674687 0.323193 O\n0.116357 0.616357 0.232714 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Lu",
"Ta",
"Br",
"O"
],
"chemical_system": "Br-Lu-O-Ta",
"density": 6.2323136436359166,
"density_atomic": 0.03677393556028853,
"volume": 2501.771937060472,
"volume_molar": 16.376111689560897,
"formula_full": "Lu4 Ta24 Br52 O12",
"formula_reduced": "LuTa6Br13O3",
"formula_anonymous": "AB3C6D13",
"energy": -614.6336534,
"energy_per_atom": -6.6808005804347825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -578.6216534,
"band_gap": 0.909,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004552,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.767000Z",
"spacegroup": 98
},
{
"id": "mp-761028",
"created_at": "2022-09-04T14:42:27.589400Z",
"structure_string": "Li8 Ti6 Cr6 Te4 O32\n1.0\n-2.993676 5.186102 -0.000207\n-9.212836 -5.319980 0.019294\n6.087857 0.057585 10.162596\nLi Ti Cr Te O\n8 6 6 4 32\ndirect\n0.450010 0.785571 0.899845 Li\n0.950027 0.285572 0.899881 Li\n0.995053 0.988865 0.990044 Li\n0.495005 0.488731 0.989967 Li\n0.245908 0.247679 0.491784 Li\n0.745897 0.747583 0.491757 Li\n0.701893 0.367579 0.403961 Li\n0.201858 0.867506 0.403870 Li\n0.862892 0.687203 0.725556 Ti\n0.362860 0.187148 0.725475 Ti\n0.363781 0.517181 0.223313 Ti\n0.863768 0.017115 0.223238 Ti\n0.859505 0.517298 0.223411 Ti\n0.359456 0.017225 0.223339 Ti\n0.105506 0.443409 0.712147 Cr\n0.605534 0.943380 0.712097 Cr\n0.606744 0.443398 0.712137 Cr\n0.106668 0.943380 0.712100 Cr\n0.105816 0.274256 0.212060 Cr\n0.605813 0.773973 0.211852 Cr\n0.250317 0.590819 0.500583 Te\n0.750256 0.090828 0.500437 Te\n0.997297 0.642698 0.994657 Te\n0.497287 0.142592 0.994641 Te\n0.168405 0.652023 0.336726 O\n0.668476 0.152046 0.336856 O\n0.057673 0.396484 0.115426 O\n0.557682 0.896362 0.115416 O\n0.154410 0.156255 0.308848 O\n0.654426 0.656285 0.308865 O\n0.902288 0.897965 0.804497 O\n0.402247 0.397876 0.804420 O\n0.557072 0.407529 0.114204 O\n0.057092 0.907549 0.114251 O\n0.300530 0.456061 0.600961 O\n0.800540 0.955871 0.600972 O\n0.805608 0.479476 0.611098 O\n0.305569 0.979425 0.611030 O\n0.919789 0.440801 0.839463 O\n0.419698 0.940626 0.839266 O\n0.555362 0.725403 0.600377 O\n0.055251 0.225459 0.600280 O\n0.045072 0.725416 0.600359 O\n0.545088 0.225459 0.600256 O\n0.415246 0.435813 0.334318 O\n0.914768 0.935523 0.334122 O\n0.918792 0.436044 0.334465 O\n0.419122 0.935735 0.334253 O\n0.142438 0.659235 0.820041 O\n0.642421 0.159166 0.819930 O\n0.677829 0.659217 0.820074 O\n0.177746 0.159163 0.819974 O\n0.791177 0.110585 0.089210 O\n0.291436 0.610809 0.089256 O\n0.298131 0.110478 0.089132 O\n0.797895 0.610707 0.089182 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cr",
"Te",
"O"
],
"chemical_system": "Cr-Li-O-Te-Ti",
"density": 4.297544046096528,
"density_atomic": 0.08641787243186422,
"volume": 648.0141019920728,
"volume_molar": 6.968628815466535,
"formula_full": "Li8 Ti6 Cr6 Te4 O32",
"formula_reduced": "Li4Ti3Cr3(TeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -432.22863492,
"energy_per_atom": -7.718368480714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.25063492,
"band_gap": 0.3173000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0012963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.901000Z",
"spacegroup": 8
},
{
"id": "mp-1247439",
"created_at": "2022-09-04T14:42:27.533289Z",
"structure_string": "Sr6 Re6 N10\n1.0\n6.054733 0.035946 0.007044\n-0.640293 7.061110 0.012657\n-2.113272 -2.889426 8.440545\nSr Re N\n6 6 10\ndirect\n0.811683 0.429453 0.616867 Sr\n0.188317 0.570547 0.383133 Sr\n0.641625 0.868012 0.883449 Sr\n0.358375 0.131988 0.116551 Sr\n0.660995 0.652852 0.203418 Sr\n0.339005 0.347148 0.796582 Sr\n0.900407 0.315683 0.970249 Re\n0.099593 0.684317 0.029751 Re\n0.681372 0.929568 0.563694 Re\n0.318628 0.070432 0.436306 Re\n0.104915 0.890949 0.694036 Re\n0.895085 0.109051 0.305964 Re\n0.904964 0.109686 0.778707 N\n0.095036 0.890314 0.221293 N\n0.869918 0.719893 0.496263 N\n0.130082 0.280107 0.503737 N\n0.756470 0.541517 0.921015 N\n0.243530 0.458483 0.078985 N\n0.373292 0.944580 0.618839 N\n0.626708 0.055420 0.381161 N\n0.157750 0.777470 0.862491 N\n0.842250 0.222530 0.137509 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sr",
"Re",
"N"
],
"chemical_system": "N-Re-Sr",
"density": 8.192721546586245,
"density_atomic": 0.06087561628653831,
"volume": 361.3926452333092,
"volume_molar": 9.892533541926051,
"formula_full": "Sr6 Re6 N10",
"formula_reduced": "Sr3Re3N5",
"formula_anonymous": "A3B3C5",
"energy": -178.53129626,
"energy_per_atom": -8.11505892090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.92129626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.437000Z",
"spacegroup": 2
},
{
"id": "mp-1205474",
"created_at": "2022-09-04T14:42:27.551182Z",
"structure_string": "Al12 P12 O48\n1.0\n10.790094 0.000000 0.000000\n0.000000 13.048504 0.000000\n0.000000 0.561095 21.907977\nAl P O\n12 12 48\ndirect\n0.775905 0.368654 0.111768 Al\n0.224095 0.631346 0.888232 Al\n0.224095 0.368654 0.111768 Al\n0.775905 0.631346 0.888232 Al\n0.000000 0.548095 0.657898 Al\n0.000000 0.451905 0.342102 Al\n0.000000 0.866366 0.799905 Al\n0.000000 0.133634 0.200095 Al\n0.000000 0.873285 0.434683 Al\n0.000000 0.126715 0.565317 Al\n0.776203 0.500000 0.500000 Al\n0.223797 0.500000 0.500000 Al\n0.222246 0.128565 0.110336 P\n0.777754 0.871435 0.889664 P\n0.777754 0.128565 0.110336 P\n0.222246 0.871435 0.889664 P\n0.000000 0.627217 0.793657 P\n0.000000 0.372783 0.206343 P\n0.000000 0.626742 0.432881 P\n0.000000 0.373258 0.567119 P\n0.000000 0.942671 0.660222 P\n0.000000 0.057329 0.339778 P\n0.217980 0.000000 0.500000 P\n0.782020 0.000000 0.500000 P\n0.000000 0.560417 0.734591 O\n0.000000 0.439583 0.265409 O\n0.000000 0.740811 0.770712 O\n0.000000 0.259189 0.229288 O\n0.000000 0.577466 0.368781 O\n0.000000 0.422534 0.631219 O\n0.000000 0.743816 0.422299 O\n0.000000 0.256184 0.577701 O\n0.810126 0.757541 0.906256 O\n0.189874 0.242459 0.093744 O\n0.189874 0.757541 0.906256 O\n0.810126 0.242459 0.093744 O\n0.000000 0.945369 0.728940 O\n0.000000 0.054631 0.271060 O\n0.000000 0.945371 0.365129 O\n0.000000 0.054629 0.634871 O\n0.786225 0.471615 0.057472 O\n0.213775 0.528385 0.942528 O\n0.213775 0.471615 0.057472 O\n0.786225 0.528385 0.942528 O\n0.881949 0.399823 0.171821 O\n0.118051 0.600177 0.828179 O\n0.118051 0.399823 0.171821 O\n0.881949 0.600177 0.828179 O\n0.626882 0.404956 0.136552 O\n0.373118 0.595044 0.863448 O\n0.373118 0.404956 0.136552 O\n0.626882 0.595044 0.863448 O\n0.118226 0.404948 0.531958 O\n0.881774 0.595052 0.468042 O\n0.881774 0.404948 0.531958 O\n0.118226 0.595052 0.468042 O\n0.197292 0.056955 0.057854 O\n0.802708 0.943045 0.942146 O\n0.802708 0.056955 0.057854 O\n0.197292 0.943045 0.942146 O\n0.138786 0.101120 0.167564 O\n0.861214 0.898880 0.832436 O\n0.861214 0.101120 0.167564 O\n0.138786 0.898880 0.832436 O\n0.358730 0.110692 0.124933 O\n0.641270 0.889308 0.875067 O\n0.641270 0.110692 0.124933 O\n0.358730 0.889308 0.875067 O\n0.865795 0.086522 0.525192 O\n0.134205 0.913478 0.474808 O\n0.134205 0.086522 0.525192 O\n0.865795 0.913478 0.474808 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 0.7878331490191016,
"density_atomic": 0.023342333460299822,
"volume": 3084.5245237566405,
"volume_molar": 25.799223416297853,
"formula_full": "Al12 P12 O48",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -499.13584954,
"energy_per_atom": -6.932442354722222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.15984954,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.4529792,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.758000Z",
"spacegroup": 10
},
{
"id": "mp-555147",
"created_at": "2022-09-04T14:42:27.561002Z",
"structure_string": "Si4 O8\n1.0\n4.172859 3.503518 0.000000\n-4.172859 3.503518 0.000000\n0.000000 0.926319 5.414757\nSi O\n4 8\ndirect\n0.943051 0.044382 0.506133 Si\n0.477638 0.629257 0.079543 Si\n0.629257 0.477638 0.579543 Si\n0.044382 0.943051 0.006133 Si\n0.508138 0.439574 0.870238 O\n0.092662 0.119984 0.225437 O\n0.223307 0.735202 0.033358 O\n0.740186 0.836897 0.035761 O\n0.119984 0.092662 0.725437 O\n0.735202 0.223307 0.533358 O\n0.439574 0.508138 0.370238 O\n0.836897 0.740186 0.535761 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.520711044474197,
"density_atomic": 0.07579389323179006,
"volume": 158.3241009048321,
"volume_molar": 7.945416844577853,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -99.42367693,
"energy_per_atom": -8.285306410833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.92767693,
"band_gap": 5.3545,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003372,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.560000Z",
"spacegroup": 9
},
{
"id": "mp-1091395",
"created_at": "2022-09-04T14:42:27.566215Z",
"structure_string": "Zr3 Ge3 Os3\n1.0\n3.383729 -5.860791 0.000000\n3.383729 5.860791 0.000000\n0.000000 0.000000 3.828461\nZr Ge Os\n3 3 3\ndirect\n0.413809 0.413809 0.500000 Zr\n0.586191 0.000000 0.500000 Zr\n0.000000 0.586191 0.500000 Zr\n0.666667 0.333333 0.000000 Ge\n0.333333 0.666667 0.000000 Ge\n0.000000 0.000000 0.500000 Ge\n0.755593 0.755593 0.000000 Os\n0.244407 0.000000 0.000000 Os\n0.000000 0.244407 0.000000 Os\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"Os"
],
"chemical_system": "Ge-Os-Zr",
"density": 11.61670308235284,
"density_atomic": 0.05927021171205708,
"volume": 151.8469352484052,
"volume_molar": 10.160484644894463,
"formula_full": "Zr3 Ge3 Os3",
"formula_reduced": "ZrGeOs",
"formula_anonymous": "ABC",
"energy": -78.75817475,
"energy_per_atom": -8.750908305555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.75817475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002343,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.819000Z",
"spacegroup": 189
},
{
"id": "mp-756989",
"created_at": "2022-09-04T14:42:27.567282Z",
"structure_string": "Li4 Mn3 Fe3 Cu2 O16\n1.0\n5.875868 0.023255 0.035948\n-2.917842 5.053991 -0.000211\n0.056253 0.032021 9.575184\nLi Mn Fe Cu O\n4 3 3 2 16\ndirect\n0.338823 0.669463 0.895697 Li\n0.995987 0.997933 0.996609 Li\n0.000446 0.000156 0.495397 Li\n0.670098 0.335052 0.396179 Li\n0.657677 0.828871 0.213915 Mn\n0.829312 0.660365 0.713963 Mn\n0.829326 0.168960 0.713955 Mn\n0.166792 0.830200 0.212553 Fe\n0.166783 0.336676 0.212528 Fe\n0.335841 0.167926 0.712849 Fe\n0.326413 0.663195 0.487935 Cu\n0.661011 0.330532 0.988119 Cu\n0.157654 0.833672 0.603379 O\n0.041342 0.520714 0.340086 O\n0.344651 0.672350 0.103476 O\n0.986059 0.993101 0.309586 O\n0.986719 0.993378 0.810509 O\n0.157647 0.323915 0.603357 O\n0.487639 0.961750 0.337516 O\n0.487676 0.525959 0.337503 O\n0.326872 0.163462 0.101422 O\n0.683709 0.841838 0.605343 O\n0.527413 0.488320 0.835880 O\n0.527426 0.039160 0.835881 O\n0.680906 0.340451 0.606499 O\n0.831332 0.673150 0.103103 O\n0.963112 0.481566 0.831516 O\n0.831331 0.158187 0.103080 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-Mn-O",
"density": 4.330399866006193,
"density_atomic": 0.09825029039998506,
"volume": 284.98643501214787,
"volume_molar": 6.129387236906239,
"formula_full": "Li4 Mn3 Fe3 Cu2 O16",
"formula_reduced": "Li4Mn3Fe3(CuO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy": -195.08963277,
"energy_per_atom": -6.967486884642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.32563277,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.999887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.093000Z",
"spacegroup": 8
}
]
}