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=-energy_uncorrected&page=10216",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=10214",
"results": [
{
"id": "mp-17519",
"created_at": "2022-09-04T14:43:18.995647Z",
"structure_string": "Ba2 V4 P8 O28\n1.0\n5.342003 5.396513 0.000000\n-5.342003 5.396513 0.000000\n0.000000 2.284412 9.682570\nBa V P O\n2 4 8 28\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.544750 0.455250 0.750000 V\n0.455250 0.544750 0.250000 V\n0.178855 0.259446 0.702716 P\n0.740554 0.821145 0.797284 P\n0.821145 0.740554 0.297284 P\n0.259446 0.178855 0.202716 P\n0.249041 0.624332 0.554706 P\n0.375668 0.750959 0.945294 P\n0.750959 0.375668 0.445294 P\n0.624332 0.249041 0.054706 P\n0.055609 0.214567 0.841913 O\n0.785433 0.944391 0.658087 O\n0.944391 0.785433 0.158087 O\n0.214567 0.055609 0.341913 O\n0.378786 0.260013 0.708495 O\n0.739987 0.621214 0.791505 O\n0.621214 0.739987 0.291505 O\n0.260013 0.378786 0.208495 O\n0.144679 0.146562 0.596034 O\n0.853438 0.855321 0.903966 O\n0.855321 0.853438 0.403966 O\n0.146562 0.144679 0.096034 O\n0.126342 0.465906 0.653304 O\n0.534094 0.873658 0.846696 O\n0.591513 0.270695 0.906037 O\n0.729305 0.408487 0.593963 O\n0.408487 0.729305 0.093963 O\n0.270695 0.591513 0.406037 O\n0.633763 0.427804 0.108664 O\n0.572196 0.366237 0.391336 O\n0.366237 0.572196 0.891336 O\n0.427804 0.633763 0.608664 O\n0.793781 0.146052 0.076512 O\n0.853948 0.206219 0.423488 O\n0.206219 0.853948 0.923488 O\n0.146052 0.793781 0.576512 O\n0.465906 0.126342 0.153304 O\n0.873658 0.534094 0.346696 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"V",
"P",
"O"
],
"chemical_system": "Ba-O-P-V",
"density": 3.492614861869803,
"density_atomic": 0.07523350479838646,
"volume": 558.2619088736217,
"volume_molar": 8.004599514722008,
"formula_full": "Ba2 V4 P8 O28",
"formula_reduced": "BaV2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -341.38736328999994,
"energy_per_atom": -8.128270554523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.35136329,
"band_gap": 1.5741,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002305,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:05.978000Z",
"spacegroup": 15
},
{
"id": "mp-697981",
"created_at": "2022-09-04T14:39:06.936908Z",
"structure_string": "Cd12 H8 C4 Se4 O32\n1.0\n6.689342 0.000000 0.000000\n0.000000 10.574441 0.000000\n0.000000 0.000000 10.650920\nCd H C Se O\n12 8 4 4 32\ndirect\n0.529538 0.332571 0.545495 Cd\n0.029538 0.167429 0.954505 Cd\n0.470462 0.667429 0.045495 Cd\n0.970462 0.832571 0.454505 Cd\n0.470462 0.667429 0.454505 Cd\n0.970462 0.832571 0.045495 Cd\n0.529538 0.332571 0.954505 Cd\n0.029538 0.167429 0.545495 Cd\n0.748798 0.126487 0.250000 Cd\n0.248798 0.373513 0.250000 Cd\n0.251202 0.873513 0.750000 Cd\n0.751202 0.626487 0.750000 Cd\n0.642140 0.096475 0.489878 H\n0.142140 0.403525 0.010122 H\n0.357860 0.903525 0.989878 H\n0.857860 0.596475 0.510122 H\n0.357860 0.903525 0.510122 H\n0.857860 0.596475 0.989878 H\n0.642140 0.096475 0.010122 H\n0.142140 0.403525 0.489878 H\n0.374529 0.148244 0.750000 C\n0.874529 0.351756 0.750000 C\n0.625471 0.851756 0.250000 C\n0.125471 0.648244 0.250000 C\n0.247622 0.025593 0.250000 Se\n0.747622 0.474407 0.250000 Se\n0.752378 0.974407 0.750000 Se\n0.252378 0.525593 0.750000 Se\n0.381007 0.164409 0.250000 O\n0.881007 0.335591 0.250000 O\n0.618993 0.835591 0.750000 O\n0.118993 0.664409 0.750000 O\n0.073846 0.039917 0.128881 O\n0.573846 0.460083 0.371119 O\n0.926154 0.960083 0.628881 O\n0.426154 0.539917 0.871119 O\n0.926154 0.960083 0.871119 O\n0.426154 0.539917 0.628881 O\n0.073846 0.039917 0.371119 O\n0.573846 0.460083 0.128881 O\n0.452841 0.261745 0.750000 O\n0.952841 0.238255 0.750000 O\n0.547159 0.738255 0.250000 O\n0.047159 0.761745 0.250000 O\n0.710588 0.173490 0.462821 O\n0.210588 0.326510 0.037179 O\n0.289412 0.826510 0.962821 O\n0.789412 0.673490 0.537179 O\n0.289412 0.826510 0.537179 O\n0.789412 0.673490 0.962821 O\n0.710588 0.173490 0.037179 O\n0.210588 0.326510 0.462821 O\n0.338047 0.091779 0.644121 O\n0.838047 0.408221 0.855879 O\n0.661953 0.908221 0.144121 O\n0.161953 0.591779 0.355879 O\n0.661953 0.908221 0.355879 O\n0.161953 0.591779 0.144121 O\n0.338047 0.091779 0.855879 O\n0.838047 0.408221 0.644121 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cd",
"H",
"C",
"Se",
"O"
],
"chemical_system": "C-Cd-H-O-Se",
"density": 4.9213298979513365,
"density_atomic": 0.07963854356051255,
"volume": 753.4040342464275,
"volume_molar": 7.561841905639744,
"formula_full": "Cd12 H8 C4 Se4 O32",
"formula_reduced": "Cd3H2CSeO8",
"formula_anonymous": "ABC2D3E8",
"energy": -337.33838219,
"energy_per_atom": -5.622306369833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.35438219,
"band_gap": 2.763,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002184,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.882000Z",
"spacegroup": 62
},
{
"id": "mp-43030",
"created_at": "2022-09-04T14:45:08.844551Z",
"structure_string": "Na4 Li4 Al6 Si6 Cl2 O24\n1.0\n8.741150 0.000000 0.000000\n0.000000 8.741150 0.000000\n0.000000 0.000000 8.752294\nNa Li Al Si Cl O\n4 4 6 6 2 24\ndirect\n0.163531 0.337886 0.415442 Na\n0.836469 0.662114 0.415442 Na\n0.662114 0.163531 0.584558 Na\n0.337886 0.836469 0.584558 Na\n0.313079 0.189063 0.937929 Li\n0.686921 0.810937 0.937929 Li\n0.810937 0.313079 0.062071 Li\n0.189063 0.686921 0.062071 Li\n0.999165 0.250022 0.756293 Al\n0.000835 0.749978 0.756293 Al\n0.500000 0.500000 0.000000 Al\n0.749978 0.999165 0.243707 Al\n0.250022 0.000835 0.243707 Al\n0.500000 0.500000 0.500000 Al\n0.251761 0.501802 0.755922 Si\n0.748239 0.498198 0.755922 Si\n0.000000 0.000000 0.000000 Si\n0.501802 0.748239 0.244078 Si\n0.498198 0.251761 0.244078 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.205391 Cl\n0.500000 0.000000 0.794609 Cl\n0.844410 0.354202 0.836577 O\n0.155590 0.645798 0.836577 O\n0.355710 0.416361 0.887689 O\n0.644290 0.583639 0.887689 O\n0.085693 0.134004 0.897597 O\n0.914307 0.865996 0.897597 O\n0.865996 0.085693 0.102403 O\n0.134004 0.914307 0.102403 O\n0.583639 0.355710 0.112311 O\n0.416361 0.644290 0.112311 O\n0.354202 0.155590 0.163423 O\n0.645798 0.844410 0.163423 O\n0.627769 0.136012 0.318032 O\n0.372231 0.863988 0.318032 O\n0.429638 0.352138 0.384384 O\n0.570362 0.647862 0.384384 O\n0.140366 0.071870 0.396120 O\n0.859634 0.928130 0.396120 O\n0.928130 0.140366 0.603880 O\n0.071870 0.859634 0.603880 O\n0.352138 0.570362 0.615616 O\n0.647862 0.429638 0.615616 O\n0.136012 0.372231 0.681968 O\n0.863988 0.627769 0.681968 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
"Na",
"Li",
"Al",
"Si",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Li-Na-O-Si",
"density": 2.247225981374455,
"density_atomic": 0.06878579930030587,
"volume": 668.7426833432966,
"volume_molar": 8.754918633290085,
"formula_full": "Na4 Li4 Al6 Si6 Cl2 O24",
"formula_reduced": "Na2Li2Al3Si3ClO12",
"formula_anonymous": "AB2C2D3E3F12",
"energy": -333.07285865,
"energy_per_atom": -7.240714318478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.35685865,
"band_gap": 4.6612,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.844000Z",
"spacegroup": 81
},
{
"id": "mp-1202130",
"created_at": "2022-09-04T14:40:23.682691Z",
"structure_string": "K4 U4 Se8 O32\n1.0\n10.240241 0.000000 0.000000\n0.000000 9.050216 0.000000\n0.000000 8.387468 9.743393\nK U Se O\n4 4 8 32\ndirect\n0.551223 0.281997 0.441254 K\n0.948777 0.281997 0.941254 K\n0.448777 0.718003 0.558746 K\n0.051223 0.718003 0.058746 K\n0.796812 0.809767 0.309757 U\n0.703188 0.809767 0.809757 U\n0.203188 0.190233 0.690243 U\n0.296812 0.190233 0.190243 U\n0.959379 0.204533 0.303132 Se\n0.540621 0.204533 0.803132 Se\n0.040621 0.795467 0.696868 Se\n0.459379 0.795467 0.196868 Se\n0.129765 0.718757 0.400231 Se\n0.370235 0.718757 0.900231 Se\n0.870235 0.281243 0.599769 Se\n0.629765 0.281243 0.099769 Se\n0.859604 0.385376 0.254473 O\n0.640396 0.385376 0.754473 O\n0.140396 0.614624 0.745527 O\n0.359604 0.614624 0.245527 O\n0.906461 0.109311 0.230855 O\n0.593539 0.109311 0.730855 O\n0.093539 0.890689 0.769145 O\n0.406461 0.890689 0.269145 O\n0.973153 0.705441 0.458032 O\n0.526847 0.705441 0.958032 O\n0.026847 0.294559 0.541968 O\n0.473153 0.294559 0.041968 O\n0.191201 0.911439 0.384747 O\n0.308799 0.911439 0.884747 O\n0.808799 0.088561 0.615253 O\n0.691201 0.088561 0.115253 O\n0.787979 0.471524 0.454684 O\n0.712021 0.471524 0.954684 O\n0.212021 0.528476 0.545316 O\n0.287979 0.528476 0.045316 O\n0.607768 0.689785 0.269975 O\n0.892232 0.689785 0.769975 O\n0.392232 0.310215 0.730025 O\n0.107768 0.310215 0.230025 O\n0.906072 0.826952 0.188674 O\n0.593928 0.826952 0.688674 O\n0.093928 0.173048 0.811326 O\n0.406072 0.173048 0.311326 O\n0.694697 0.817393 0.422266 O\n0.805303 0.817393 0.922266 O\n0.305303 0.182607 0.577734 O\n0.194697 0.182607 0.077734 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"U",
"Se",
"O"
],
"chemical_system": "K-O-Se-U",
"density": 4.141625774826535,
"density_atomic": 0.05315717528248438,
"volume": 902.9825182568777,
"volume_molar": 11.32893297658789,
"formula_full": "K4 U4 Se8 O32",
"formula_reduced": "KU(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -337.34412849,
"energy_per_atom": -7.028002676875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.36012849,
"band_gap": 0.0643,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9992964,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.926000Z",
"spacegroup": 14
},
{
"id": "mp-758960",
"created_at": "2022-09-04T14:46:28.967143Z",
"structure_string": "Li8 Ti4 Fe10 O24\n1.0\n9.213966 0.000000 0.000000\n0.000000 5.112230 0.000000\n0.000000 1.979669 9.770975\nLi Ti Fe O\n8 4 10 24\ndirect\n0.921332 0.003924 0.746056 Li\n0.919997 0.493129 0.258476 Li\n0.580933 0.756157 0.500392 Li\n0.586207 0.502219 0.254529 Li\n0.421332 0.996076 0.253944 Li\n0.419997 0.506871 0.741524 Li\n0.080933 0.243843 0.499608 Li\n0.086207 0.497781 0.745471 Li\n0.745534 0.241078 0.513124 Ti\n0.749106 0.757903 0.987312 Ti\n0.249106 0.242097 0.012688 Ti\n0.245534 0.758922 0.486876 Ti\n0.921996 0.249746 0.007563 Fe\n0.922139 0.751972 0.494638 Fe\n0.752253 0.996741 0.250506 Fe\n0.577152 0.233339 0.996050 Fe\n0.741389 0.503579 0.747435 Fe\n0.422139 0.248028 0.505362 Fe\n0.421996 0.750254 0.992437 Fe\n0.252253 0.003259 0.749494 Fe\n0.241389 0.496421 0.252565 Fe\n0.077152 0.766661 0.003950 Fe\n0.890960 0.123319 0.380908 O\n0.895631 0.848571 0.121091 O\n0.766194 0.883741 0.615172 O\n0.901511 0.640038 0.882216 O\n0.761324 0.118901 0.884528 O\n0.902688 0.377993 0.613425 O\n0.592390 0.136417 0.385490 O\n0.760596 0.627721 0.381846 O\n0.743046 0.363441 0.123039 O\n0.600998 0.860476 0.129048 O\n0.592236 0.631599 0.887774 O\n0.588975 0.375100 0.608115 O\n0.395631 0.151429 0.878909 O\n0.390960 0.876681 0.619092 O\n0.266194 0.116259 0.384828 O\n0.402688 0.622007 0.386575 O\n0.261324 0.881099 0.115472 O\n0.401511 0.359962 0.117784 O\n0.100998 0.139524 0.870952 O\n0.260596 0.372279 0.618154 O\n0.243046 0.636559 0.876961 O\n0.092390 0.863583 0.614510 O\n0.088975 0.624900 0.391885 O\n0.092236 0.368401 0.112226 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.291347440973241,
"density_atomic": 0.099945429735743,
"volume": 460.25116027440765,
"volume_molar": 6.025428852447399,
"formula_full": "Li8 Ti4 Fe10 O24",
"formula_reduced": "Li4Ti2Fe5O12",
"formula_anonymous": "A2B4C5D12",
"energy": -354.40908728,
"energy_per_atom": -7.704545375652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.36108728,
"band_gap": 1.1112000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 43.9998267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.518000Z",
"spacegroup": 4
},
{
"id": "mp-640341",
"created_at": "2022-09-04T14:40:04.099740Z",
"structure_string": "Mo12 S28 Cl16\n1.0\n12.358682 0.000000 0.000000\n0.000000 9.586971 0.000000\n0.000000 7.713009 12.113478\nMo S Cl\n12 28 16\ndirect\n0.745505 0.120499 0.293708 Mo\n0.380685 0.641700 0.217473 Mo\n0.160171 0.600242 0.222893 Mo\n0.660171 0.399758 0.277107 Mo\n0.880685 0.358300 0.282527 Mo\n0.119315 0.641700 0.717473 Mo\n0.339829 0.600242 0.722893 Mo\n0.245505 0.879501 0.206292 Mo\n0.619315 0.358300 0.782527 Mo\n0.839829 0.399758 0.777107 Mo\n0.254495 0.879501 0.706292 Mo\n0.754495 0.120499 0.793708 Mo\n0.235543 0.602379 0.859951 S\n0.047256 0.821159 0.218074 S\n0.621660 0.070942 0.930758 S\n0.280899 0.591828 0.094534 S\n0.052604 0.896856 0.707339 S\n0.452744 0.821159 0.718074 S\n0.878340 0.070942 0.430758 S\n0.707425 0.614725 0.751396 S\n0.552604 0.103144 0.792661 S\n0.622532 0.119928 0.423994 S\n0.264457 0.602379 0.359951 S\n0.292575 0.385275 0.248604 S\n0.122532 0.880072 0.076006 S\n0.735543 0.397621 0.640049 S\n0.378340 0.929058 0.069242 S\n0.219101 0.591828 0.594534 S\n0.877468 0.119928 0.923994 S\n0.121660 0.929058 0.569242 S\n0.719101 0.408172 0.905466 S\n0.547256 0.178841 0.281926 S\n0.780899 0.408172 0.405466 S\n0.947396 0.103144 0.292661 S\n0.792575 0.614725 0.251396 S\n0.447396 0.896856 0.207339 S\n0.377468 0.880072 0.576006 S\n0.952744 0.178841 0.781926 S\n0.764457 0.397621 0.140049 S\n0.207425 0.385275 0.748604 S\n0.951822 0.616732 0.618905 Cl\n0.763636 0.066185 0.641883 Cl\n0.548178 0.616732 0.118905 Cl\n0.784150 0.820385 0.904456 Cl\n0.715850 0.820385 0.404456 Cl\n0.987907 0.472992 0.870196 Cl\n0.284150 0.179615 0.595544 Cl\n0.512093 0.472992 0.370196 Cl\n0.012093 0.527008 0.129804 Cl\n0.048178 0.383268 0.381095 Cl\n0.736364 0.066185 0.141883 Cl\n0.263636 0.933815 0.858117 Cl\n0.215850 0.179615 0.095544 Cl\n0.487907 0.527008 0.629804 Cl\n0.451822 0.383268 0.881095 Cl\n0.236364 0.933815 0.358117 Cl\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mo",
"S",
"Cl"
],
"chemical_system": "Cl-Mo-S",
"density": 3.0270680222651745,
"density_atomic": 0.03901805358777281,
"volume": 1435.2330485688008,
"volume_molar": 15.434241860509347,
"formula_full": "Mo12 S28 Cl16",
"formula_reduced": "Mo3S7Cl4",
"formula_anonymous": "A3B4C7",
"energy": -339.28473001000003,
"energy_per_atom": -6.058655893035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.37673001,
"band_gap": 1.5264000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.89e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.978000Z",
"spacegroup": 14
},
{
"id": "mp-1518497",
"created_at": "2022-09-04T14:40:13.021651Z",
"structure_string": "Ba4 Sr4 Ce4 Nb4 O24\n1.0\n8.578204 0.000000 0.000000\n0.000000 8.591147 0.000000\n0.000000 0.000000 8.573442\nBa Sr Ce Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.749623 0.748146 0.752181 Ce\n0.250377 0.251854 0.752181 Ce\n0.250377 0.748146 0.247819 Ce\n0.749623 0.251854 0.247819 Ce\n0.249056 0.253340 0.247710 Nb\n0.750944 0.746660 0.247710 Nb\n0.750944 0.253340 0.752290 Nb\n0.249056 0.746660 0.752290 Nb\n0.015395 0.218370 0.274089 O\n0.984605 0.781630 0.274089 O\n0.984605 0.218370 0.725911 O\n0.015395 0.781630 0.725911 O\n0.283528 0.017948 0.210885 O\n0.283528 0.982052 0.789115 O\n0.716472 0.982052 0.210885 O\n0.716472 0.017948 0.789115 O\n0.212152 0.289007 0.014816 O\n0.787848 0.289007 0.985184 O\n0.212152 0.710993 0.985184 O\n0.787848 0.710993 0.014816 O\n0.483426 0.290354 0.214097 O\n0.516574 0.709646 0.214097 O\n0.516574 0.290354 0.785903 O\n0.483426 0.709646 0.785903 O\n0.214983 0.485679 0.288094 O\n0.214983 0.514321 0.711906 O\n0.785017 0.514321 0.288094 O\n0.785017 0.485679 0.711906 O\n0.280158 0.224390 0.482791 O\n0.719842 0.224390 0.517209 O\n0.280158 0.775610 0.517209 O\n0.719842 0.775610 0.482791 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ba-Ce-Nb-O-Sr",
"density": 5.823569896469869,
"density_atomic": 0.06330780513980439,
"volume": 631.8336248060865,
"volume_molar": 9.512477563708202,
"formula_full": "Ba4 Sr4 Ce4 Nb4 O24",
"formula_reduced": "BaSrCeNbO6",
"formula_anonymous": "ABCDE6",
"energy": -331.87134598,
"energy_per_atom": -8.2967836495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.38334598,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000449,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.756000Z",
"spacegroup": 16
},
{
"id": "mp-1212099",
"created_at": "2022-09-04T14:46:18.833331Z",
"structure_string": "K4 La2 Ta12 Br30 O6\n1.0\n4.798048 -8.310463 0.000000\n4.798048 8.310463 0.000000\n0.000000 0.000000 18.082849\nK La Ta Br O\n4 2 12 30 6\ndirect\n0.666667 0.333333 0.547039 K\n0.333333 0.666667 0.452961 K\n0.666667 0.333333 0.952961 K\n0.333333 0.666667 0.047039 K\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n0.172436 0.189084 0.685792 Ta\n0.827564 0.810916 0.314208 Ta\n0.810916 0.983352 0.685792 Ta\n0.172436 0.983352 0.814208 Ta\n0.189084 0.016648 0.314208 Ta\n0.827564 0.016648 0.185792 Ta\n0.016648 0.827564 0.685792 Ta\n0.810916 0.827564 0.814208 Ta\n0.983352 0.172436 0.314208 Ta\n0.189084 0.172436 0.185792 Ta\n0.016648 0.189084 0.814208 Ta\n0.983352 0.810916 0.185792 Ta\n0.427970 0.213985 0.750000 Br\n0.572030 0.786015 0.250000 Br\n0.786015 0.213985 0.750000 Br\n0.213985 0.786015 0.250000 Br\n0.786015 0.572030 0.750000 Br\n0.213985 0.427970 0.250000 Br\n0.980913 0.204197 0.585420 Br\n0.019087 0.795803 0.414580 Br\n0.795803 0.776716 0.585420 Br\n0.980913 0.776716 0.914580 Br\n0.204197 0.223284 0.414580 Br\n0.019087 0.223284 0.085420 Br\n0.223284 0.019087 0.585420 Br\n0.795803 0.019087 0.914580 Br\n0.776716 0.980913 0.414580 Br\n0.204197 0.980913 0.085420 Br\n0.223284 0.204197 0.914580 Br\n0.776716 0.795803 0.085420 Br\n0.397132 0.470353 0.615458 Br\n0.602868 0.529647 0.384542 Br\n0.529647 0.926779 0.615458 Br\n0.397132 0.926779 0.884542 Br\n0.470353 0.073221 0.384542 Br\n0.602868 0.073221 0.115458 Br\n0.073221 0.602868 0.615458 Br\n0.529647 0.602868 0.884542 Br\n0.926779 0.397132 0.384542 Br\n0.470353 0.397132 0.115458 Br\n0.073221 0.470353 0.884542 Br\n0.926779 0.529647 0.115458 Br\n0.638501 0.819251 0.750000 O\n0.361499 0.180749 0.250000 O\n0.180749 0.819251 0.750000 O\n0.819251 0.180749 0.250000 O\n0.180749 0.361499 0.750000 O\n0.819251 0.638501 0.250000 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"K",
"La",
"Ta",
"Br",
"O"
],
"chemical_system": "Br-K-La-O-Ta",
"density": 5.871127063407028,
"density_atomic": 0.0374461437167847,
"volume": 1442.0710556584033,
"volume_molar": 16.082138672401296,
"formula_full": "K4 La2 Ta12 Br30 O6",
"formula_reduced": "K2LaTa6(Br5O)3",
"formula_anonymous": "AB2C3D6E15",
"energy": -335.52652559,
"energy_per_atom": -6.213454177592593,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.38452559,
"band_gap": 1.1473,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1368314,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.052000Z",
"spacegroup": 163
},
{
"id": "mp-14665",
"created_at": "2022-09-04T14:43:43.615156Z",
"structure_string": "K4 Nd4 S8 O32\n1.0\n7.279417 0.000000 0.000000\n0.000000 8.774364 0.000000\n0.000000 0.497605 10.783543\nK Nd S O\n4 4 8 32\ndirect\n0.848862 0.439307 0.345466 K\n0.348862 0.560693 0.154534 K\n0.151138 0.560693 0.654534 K\n0.651138 0.439307 0.845466 K\n0.669018 0.943302 0.349590 Nd\n0.169018 0.056698 0.150410 Nd\n0.330982 0.056698 0.650410 Nd\n0.830982 0.943302 0.849590 Nd\n0.842453 0.726959 0.091283 S\n0.342453 0.273041 0.408717 S\n0.157547 0.273041 0.908717 S\n0.657547 0.726959 0.591283 S\n0.666433 0.181653 0.109213 S\n0.166433 0.818347 0.390787 S\n0.333567 0.818347 0.890787 S\n0.833567 0.181653 0.609213 S\n0.967388 0.606077 0.132860 O\n0.467388 0.393923 0.367140 O\n0.032612 0.393923 0.867140 O\n0.532612 0.606077 0.632860 O\n0.747568 0.699265 0.469649 O\n0.247568 0.300735 0.030351 O\n0.252432 0.300735 0.530351 O\n0.752432 0.699265 0.969649 O\n0.698673 0.754510 0.187121 O\n0.198673 0.245490 0.312879 O\n0.301327 0.245490 0.812879 O\n0.801327 0.754510 0.687121 O\n0.444715 0.123979 0.437592 O\n0.944715 0.876021 0.062408 O\n0.555285 0.876021 0.562408 O\n0.055285 0.123979 0.937592 O\n0.680389 0.125029 0.982543 O\n0.180389 0.874971 0.517457 O\n0.319611 0.874971 0.017457 O\n0.819611 0.125029 0.482543 O\n0.857295 0.346243 0.606243 O\n0.357295 0.653757 0.893757 O\n0.142705 0.653757 0.393757 O\n0.642705 0.346243 0.106243 O\n0.667967 0.135377 0.688860 O\n0.167967 0.864623 0.811140 O\n0.332033 0.864623 0.311140 O\n0.832033 0.135377 0.188860 O\n0.988853 0.096768 0.676539 O\n0.488853 0.903232 0.823461 O\n0.011147 0.903232 0.323461 O\n0.511147 0.096768 0.176539 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"K",
"Nd",
"S",
"O"
],
"chemical_system": "K-Nd-O-S",
"density": 3.6208072521965606,
"density_atomic": 0.06968952709133122,
"volume": 688.7692025387669,
"volume_molar": 8.641385601752923,
"formula_full": "K4 Nd4 S8 O32",
"formula_reduced": "KNd(SO4)2",
"formula_anonymous": "ABC2D8",
"energy": -337.39054895,
"energy_per_atom": -7.028969769791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.40654895,
"band_gap": 5.6613,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.210000Z",
"spacegroup": 14
},
{
"id": "mp-558680",
"created_at": "2022-09-04T14:44:21.103087Z",
"structure_string": "Ba4 Zn2 B12 O24\n1.0\n7.233023 0.000000 0.000000\n-3.606790 6.316836 0.000000\n-0.941464 -2.025688 12.088449\nBa Zn B O\n4 2 12 24\ndirect\n0.344920 0.680924 0.049667 Ba\n0.263522 0.583051 0.714144 Ba\n0.655080 0.319076 0.950333 Ba\n0.736478 0.416949 0.285856 Ba\n0.888643 0.859681 0.583683 Zn\n0.111357 0.140319 0.416317 Zn\n0.747215 0.427182 0.623248 B\n0.249675 0.079790 0.123861 B\n0.378657 0.951969 0.367863 B\n0.364854 0.174179 0.618005 B\n0.621343 0.048031 0.632137 B\n0.252785 0.572818 0.376752 B\n0.996875 0.216687 0.130090 B\n0.137170 0.171021 0.870750 B\n0.862830 0.828979 0.129250 B\n0.750325 0.920210 0.876139 B\n0.003125 0.783313 0.869910 B\n0.635146 0.825821 0.381995 B\n0.162053 0.137467 0.592309 O\n0.410381 0.012953 0.633253 O\n0.212643 0.741523 0.366672 O\n0.463925 0.615106 0.373650 O\n0.445511 0.109468 0.117567 O\n0.787357 0.258477 0.633328 O\n0.037850 0.620514 0.874677 O\n0.831570 0.006917 0.136428 O\n0.589619 0.987047 0.366747 O\n0.554489 0.890532 0.882433 O\n0.837947 0.862533 0.407691 O\n0.168430 0.993083 0.863572 O\n0.696282 0.631842 0.126568 O\n0.910965 0.616029 0.609379 O\n0.206171 0.248911 0.127666 O\n0.074133 0.871353 0.123958 O\n0.303718 0.368158 0.873432 O\n0.354090 0.122677 0.372412 O\n0.925867 0.128647 0.876042 O\n0.089035 0.383971 0.390621 O\n0.962150 0.379486 0.125323 O\n0.536075 0.384894 0.626350 O\n0.793829 0.751089 0.872334 O\n0.645910 0.877323 0.627588 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"B",
"O"
],
"chemical_system": "B-Ba-O-Zn",
"density": 3.5892730877934413,
"density_atomic": 0.07604300314263525,
"volume": 552.3190597985699,
"volume_molar": 7.91938838699487,
"formula_full": "Ba4 Zn2 B12 O24",
"formula_reduced": "Ba2Zn(BO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -331.91898349,
"energy_per_atom": -7.9028329402380955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.43098349,
"band_gap": 4.2769,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002042,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:27.439000Z",
"spacegroup": 2
},
{
"id": "mp-766489",
"created_at": "2022-09-04T14:39:21.349613Z",
"structure_string": "Li6 Mn4 Fe2 B8 O24\n1.0\n9.182465 0.000000 0.000000\n0.000000 5.228903 0.000000\n0.000000 4.442493 9.666667\nLi Mn Fe B O\n6 4 2 8 24\ndirect\n0.226981 0.492307 0.346176 Li\n0.238762 0.917557 0.882841 Li\n0.732024 0.500039 0.167068 Li\n0.761238 0.917557 0.382841 Li\n0.773019 0.492307 0.846176 Li\n0.267976 0.500039 0.667068 Li\n0.557950 0.975497 0.880486 Mn\n0.074912 0.022657 0.624501 Mn\n0.442050 0.975497 0.380486 Mn\n0.925088 0.022657 0.124501 Mn\n0.736957 0.070287 0.611165 Fe\n0.263043 0.070287 0.111165 Fe\n0.558108 0.435675 0.392550 B\n0.906462 0.982891 0.860280 B\n0.068320 0.563341 0.110989 B\n0.401885 0.026161 0.632729 B\n0.093538 0.982891 0.360280 B\n0.441892 0.435675 0.892550 B\n0.598115 0.026161 0.132729 B\n0.931680 0.563341 0.610989 B\n0.600082 0.832247 0.075408 O\n0.907397 0.312393 0.597353 O\n0.187082 0.733891 0.103461 O\n0.278730 0.142660 0.657895 O\n0.930749 0.633190 0.134086 O\n0.537383 0.097460 0.675348 O\n0.422725 0.360850 0.364269 O\n0.038320 0.913508 0.819739 O\n0.775847 0.889949 0.824509 O\n0.673337 0.244640 0.415870 O\n0.100174 0.157817 0.428717 O\n0.415995 0.688207 0.897882 O\n0.092603 0.312393 0.097353 O\n0.399918 0.832247 0.575408 O\n0.721270 0.142660 0.157895 O\n0.462617 0.097460 0.175348 O\n0.812918 0.733891 0.603461 O\n0.069251 0.633190 0.634086 O\n0.961680 0.913508 0.319739 O\n0.224153 0.889949 0.324509 O\n0.577275 0.360850 0.864269 O\n0.326663 0.244640 0.915870 O\n0.584005 0.688207 0.397882 O\n0.899826 0.157817 0.928717 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.018000912700788,
"density_atomic": 0.09479950098265852,
"volume": 464.13746426839134,
"volume_molar": 6.352502595031189,
"formula_full": "Li6 Mn4 Fe2 B8 O24",
"formula_reduced": "Li3Mn2Fe(BO3)4",
"formula_anonymous": "AB2C3D4E12",
"energy": -343.12673789,
"energy_per_atom": -7.798334952045455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.45473789,
"band_gap": 1.1051,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0028522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.500000Z",
"spacegroup": 7
},
{
"id": "mp-28833",
"created_at": "2022-09-04T14:43:01.623457Z",
"structure_string": "Er14 Ru4 C22\n1.0\n1.702812 -8.235295 0.000000\n1.702812 8.235295 0.000000\n0.000000 0.000000 19.732318\nEr Ru C\n14 4 22\ndirect\n0.895884 0.104116 0.250000 Er\n0.104116 0.895884 0.750000 Er\n0.478182 0.521818 0.627113 Er\n0.521818 0.478182 0.372887 Er\n0.521818 0.478182 0.127113 Er\n0.478182 0.521818 0.872887 Er\n0.661769 0.338231 0.518777 Er\n0.338231 0.661769 0.481223 Er\n0.338231 0.661769 0.018777 Er\n0.661769 0.338231 0.981223 Er\n0.721303 0.278697 0.154981 Er\n0.278697 0.721303 0.845019 Er\n0.278697 0.721303 0.654981 Er\n0.721303 0.278697 0.345019 Er\n0.000000 0.000000 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n0.079863 0.920137 0.250000 Ru\n0.920137 0.079863 0.750000 Ru\n0.500391 0.499609 0.250000 C\n0.499609 0.500391 0.750000 C\n0.277927 0.722073 0.250000 C\n0.722073 0.277927 0.750000 C\n0.196982 0.803018 0.250000 C\n0.803018 0.196982 0.750000 C\n0.793549 0.206451 0.563719 C\n0.206451 0.793549 0.436281 C\n0.206451 0.793549 0.063719 C\n0.793549 0.206451 0.936281 C\n0.867064 0.132936 0.123702 C\n0.132936 0.867064 0.876298 C\n0.132936 0.867064 0.623702 C\n0.867064 0.132936 0.376298 C\n0.873172 0.126828 0.584758 C\n0.126828 0.873172 0.415242 C\n0.126828 0.873172 0.084758 C\n0.873172 0.126828 0.915242 C\n0.925281 0.074719 0.421098 C\n0.074719 0.925281 0.578902 C\n0.074719 0.925281 0.921098 C\n0.925281 0.074719 0.078902 C\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Ru",
"C"
],
"chemical_system": "C-Er-Ru",
"density": 9.031960507571899,
"density_atomic": 0.0722779833985947,
"volume": 553.4188714066657,
"volume_molar": 8.3319158571282,
"formula_full": "Er14 Ru4 C22",
"formula_reduced": "Er7Ru2C11",
"formula_anonymous": "A2B7C11",
"energy": -315.45608335,
"energy_per_atom": -7.886402083749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.45608335,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0199558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.663000Z",
"spacegroup": 63
}
]
}