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=band_gap&page=69",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=67",
"results": [
{
"id": "mp-1100733",
"created_at": "2022-09-04T14:46:34.761528Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.449398 7.661988 0.000000\n-1.449398 7.661988 0.000000\n0.000000 0.638637 13.044749\nLi Mn Co O\n9 2 5 16\ndirect\n0.562952 0.562952 0.826293 Li\n0.437048 0.437048 0.173707 Li\n0.315324 0.315324 0.563325 Li\n0.187654 0.187654 0.939857 Li\n0.065330 0.065330 0.301905 Li\n0.934670 0.934670 0.698095 Li\n0.812346 0.812346 0.060143 Li\n0.684676 0.684676 0.436675 Li\n0.000000 0.000000 0.000000 Li\n0.124546 0.124546 0.627070 Mn\n0.875454 0.875454 0.372930 Mn\n0.755464 0.755464 0.752764 Co\n0.617356 0.617356 0.108721 Co\n0.500000 0.500000 0.500000 Co\n0.382644 0.382644 0.891279 Co\n0.244536 0.244536 0.247236 Co\n0.542531 0.542531 0.657143 O\n0.401876 0.401876 0.025655 O\n0.292272 0.292272 0.402242 O\n0.162755 0.162755 0.768748 O\n0.038903 0.038903 0.154295 O\n0.906462 0.906462 0.515352 O\n0.788941 0.788941 0.897337 O\n0.662840 0.662840 0.283882 O\n0.598124 0.598124 0.974345 O\n0.457469 0.457469 0.342857 O\n0.337160 0.337160 0.716118 O\n0.211059 0.211059 0.102663 O\n0.093538 0.093538 0.484648 O\n0.961097 0.961097 0.845705 O\n0.837245 0.837245 0.231252 O\n0.707728 0.707728 0.597758 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.143748865688571,
"density_atomic": 0.11044730683367258,
"volume": 289.7309216257323,
"volume_molar": 5.452501226733401,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.92736289,
"energy_per_atom": -6.4664800903125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.40936289,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4346169,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.390000Z",
"spacegroup": 12
},
{
"id": "mp-1008653",
"created_at": "2022-09-04T14:46:34.763818Z",
"structure_string": "Ag1 C1\n1.0\n0.000000 2.333879 2.333879\n2.333879 0.000000 2.333879\n2.333879 2.333879 0.000000\nAg C\n1 1\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 C\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ag",
"C"
],
"chemical_system": "Ag-C",
"density": 7.829370446328863,
"density_atomic": 0.07866200124670868,
"volume": 25.425236687373022,
"volume_molar": 7.655717709383823,
"formula_full": "Ag1 C1",
"formula_reduced": "AgC",
"formula_anonymous": "AB",
"energy": -7.58829153,
"energy_per_atom": -3.794145765,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.58829153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003218,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.067000Z",
"spacegroup": 225
},
{
"id": "mp-28507",
"created_at": "2022-09-04T14:46:34.764905Z",
"structure_string": "La16 Nb14 S44\n1.0\n11.512109 -11.662238 0.000000\n11.512109 11.662238 0.000000\n0.000000 0.000000 5.839377\nLa Nb S\n16 14 44\ndirect\n0.860198 0.986816 0.920476 La\n0.139802 0.013184 0.920476 La\n0.013184 0.139802 0.420476 La\n0.986816 0.860198 0.420476 La\n0.734432 0.109869 0.439382 La\n0.265568 0.890131 0.439382 La\n0.890131 0.265568 0.939382 La\n0.109869 0.734432 0.939382 La\n0.609530 0.236183 0.910790 La\n0.390470 0.763817 0.910790 La\n0.763817 0.390470 0.410790 La\n0.236183 0.609530 0.410790 La\n0.483868 0.361412 0.431500 La\n0.516132 0.638588 0.431500 La\n0.638588 0.516132 0.931500 La\n0.361412 0.483868 0.931500 La\n0.500000 0.000000 0.999094 Nb\n0.000000 0.500000 0.499094 Nb\n0.428340 0.070101 0.502148 Nb\n0.571660 0.929899 0.502148 Nb\n0.929899 0.571660 0.002148 Nb\n0.070101 0.428340 0.002148 Nb\n0.355519 0.143020 0.999539 Nb\n0.644481 0.856980 0.999539 Nb\n0.856980 0.644481 0.499539 Nb\n0.143020 0.355519 0.499539 Nb\n0.287182 0.213375 0.500772 Nb\n0.712818 0.786625 0.500772 Nb\n0.786625 0.712818 0.000772 Nb\n0.213375 0.287182 0.000772 Nb\n0.569022 0.071319 0.668034 S\n0.430978 0.928681 0.668034 S\n0.928681 0.430978 0.168034 S\n0.071319 0.569022 0.168034 S\n0.360210 0.003632 0.168109 S\n0.639790 0.996368 0.168109 S\n0.996368 0.639790 0.668109 S\n0.003632 0.360210 0.668109 S\n0.494320 0.139316 0.171477 S\n0.505680 0.860684 0.171477 S\n0.860684 0.505680 0.671477 S\n0.139316 0.494320 0.671477 S\n0.287626 0.072136 0.666714 S\n0.712374 0.927864 0.666714 S\n0.927864 0.712374 0.166714 S\n0.072136 0.287626 0.166714 S\n0.428612 0.209749 0.669714 S\n0.571388 0.790251 0.669714 S\n0.790251 0.571388 0.169714 S\n0.209749 0.428612 0.169714 S\n0.214986 0.148309 0.170716 S\n0.785014 0.851691 0.170716 S\n0.851691 0.785014 0.670716 S\n0.148309 0.214986 0.670716 S\n0.353230 0.283681 0.167058 S\n0.646770 0.716319 0.167058 S\n0.716319 0.646770 0.667058 S\n0.283681 0.353230 0.667058 S\n0.887765 0.012921 0.421776 S\n0.112235 0.987079 0.421776 S\n0.388073 0.513038 0.426082 S\n0.611927 0.486962 0.426082 S\n0.486962 0.611927 0.926082 S\n0.513038 0.388073 0.926082 S\n0.263504 0.637272 0.917000 S\n0.736496 0.362728 0.917000 S\n0.362728 0.736496 0.417000 S\n0.637272 0.263504 0.417000 S\n0.138865 0.762500 0.429768 S\n0.861135 0.237500 0.429768 S\n0.237500 0.861135 0.929768 S\n0.762500 0.138865 0.929768 S\n0.012921 0.887765 0.921776 S\n0.987079 0.112235 0.921776 S\n",
"nsites": 74,
"nelements": 3,
"elements": [
"La",
"Nb",
"S"
],
"chemical_system": "La-Nb-S",
"density": 5.225383644209072,
"density_atomic": 0.047195263589812506,
"volume": 1567.9539507005427,
"volume_molar": 12.760053238265902,
"formula_full": "La16 Nb14 S44",
"formula_reduced": "La8Nb7S22",
"formula_anonymous": "A7B8C22",
"energy": -554.51333368,
"energy_per_atom": -7.493423428108107,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.38133368,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0933641,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.943000Z",
"spacegroup": 37
},
{
"id": "mp-1111519",
"created_at": "2022-09-04T14:46:34.792367Z",
"structure_string": "Na3 Ta1 F6\n1.0\n0.000000 4.291954 4.291954\n4.291954 0.000000 4.291954\n4.291954 4.291954 0.000000\nNa Ta F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ta\n0.239844 0.239844 0.760156 F\n0.239844 0.760156 0.760156 F\n0.760156 0.760156 0.239844 F\n0.239844 0.760156 0.239844 F\n0.760156 0.239844 0.760156 F\n0.760156 0.239844 0.239844 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Ta",
"F"
],
"chemical_system": "F-Na-Ta",
"density": 3.8215985180900662,
"density_atomic": 0.06324188823447521,
"volume": 158.12304596162699,
"volume_molar": 9.522392401808672,
"formula_full": "Na3 Ta1 F6",
"formula_reduced": "Na3TaF6",
"formula_anonymous": "AB3C6",
"energy": -55.22502058,
"energy_per_atom": -5.522502058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.45302058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6988802,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.238000Z",
"spacegroup": 225
},
{
"id": "mp-22679",
"created_at": "2022-09-04T14:46:34.990071Z",
"structure_string": "Ba1 Mn2 Sn2\n1.0\n-2.362041 2.362041 5.994404\n2.362041 -2.362041 5.994404\n2.362041 2.362041 -5.994404\nBa Mn Sn\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.632550 0.632550 0.000000 Sn\n0.367450 0.367450 0.000000 Sn\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Sn"
],
"chemical_system": "Ba-Mn-Sn",
"density": 6.0155083723779015,
"density_atomic": 0.037375683207683356,
"volume": 133.77681879998772,
"volume_molar": 16.112456664770804,
"formula_full": "Ba1 Mn2 Sn2",
"formula_reduced": "Ba(MnSn)2",
"formula_anonymous": "AB2C2",
"energy": -28.89689717,
"energy_per_atom": -5.779379434,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.89689717,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.7734331,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.638000Z",
"spacegroup": 139
},
{
"id": "mp-1245912",
"created_at": "2022-09-04T14:46:34.895635Z",
"structure_string": "Ba2 Sr4 N4\n1.0\n3.834372 0.000000 0.000000\n0.000000 4.045835 0.000000\n0.000000 0.000000 15.368542\nBa Sr N\n2 4 4\ndirect\n0.021006 0.250000 0.250000 Ba\n0.978994 0.750000 0.750000 Ba\n0.261516 0.250000 0.930093 Sr\n0.261516 0.250000 0.569907 Sr\n0.738484 0.750000 0.069907 Sr\n0.738484 0.750000 0.430093 Sr\n0.320937 0.250000 0.401324 N\n0.320937 0.250000 0.098676 N\n0.679063 0.750000 0.598676 N\n0.679063 0.750000 0.901324 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"N"
],
"chemical_system": "Ba-N-Sr",
"density": 4.744207374957225,
"density_atomic": 0.04194352437265295,
"volume": 238.415825793599,
"volume_molar": 14.357736623406922,
"formula_full": "Ba2 Sr4 N4",
"formula_reduced": "BaSr2N2",
"formula_anonymous": "AB2C2",
"energy": -48.26637186,
"energy_per_atom": -4.826637186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.82237186,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0566982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.734000Z",
"spacegroup": 59
},
{
"id": "mp-1028116",
"created_at": "2022-09-04T14:46:34.897561Z",
"structure_string": "Ca1 Mg14 Mo1\n1.0\n6.430050 -0.003546 0.000000\n-3.218096 5.573905 0.000000\n0.000000 0.000000 10.175837\nCa Mg Mo\n1 14 1\ndirect\n0.164594 0.332296 0.125000 Ca\n0.168852 0.334425 0.625000 Mg\n0.164832 0.832416 0.625000 Mg\n0.661646 0.326896 0.125000 Mg\n0.665526 0.335726 0.625000 Mg\n0.661646 0.834749 0.125000 Mg\n0.665526 0.829799 0.625000 Mg\n0.331352 0.153717 0.373161 Mg\n0.331352 0.153717 0.876839 Mg\n0.331352 0.677636 0.373161 Mg\n0.331352 0.677636 0.876839 Mg\n0.827132 0.163567 0.384368 Mg\n0.827132 0.163567 0.865632 Mg\n0.844379 0.672190 0.362396 Mg\n0.844379 0.672190 0.887604 Mg\n0.178947 0.839473 0.125000 Mo\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mg",
"Mo"
],
"chemical_system": "Ca-Mg-Mo",
"density": 2.169266859314465,
"density_atomic": 0.04388481045857746,
"volume": 364.590842088797,
"volume_molar": 13.722608567910424,
"formula_full": "Ca1 Mg14 Mo1",
"formula_reduced": "CaMg14Mo",
"formula_anonymous": "ABC14",
"energy": -33.24107109,
"energy_per_atom": -2.077566943125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.24107109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.6651579,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.578000Z",
"spacegroup": 38
},
{
"id": "mp-1229302",
"created_at": "2022-09-04T14:46:34.893339Z",
"structure_string": "Ba16 La16 Co32 O68\n1.0\n15.595453 0.000000 0.000000\n0.000000 7.982823 0.000000\n0.000000 0.001555 16.326694\nBa La Co O\n16 16 32 68\ndirect\n0.507365 0.506286 0.749932 Ba\n0.492635 0.493714 0.250068 Ba\n0.992635 0.506286 0.249932 Ba\n0.007365 0.493714 0.750068 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.496485 0.993087 0.749519 Ba\n0.503515 0.006913 0.250481 Ba\n0.003515 0.993087 0.249519 Ba\n0.996485 0.006913 0.750481 Ba\n0.760757 0.499412 0.493726 La\n0.239243 0.500588 0.506274 La\n0.739243 0.499412 0.993726 La\n0.260757 0.500588 0.006274 La\n0.761210 0.000244 0.506333 La\n0.238790 0.999756 0.493667 La\n0.738790 0.000244 0.006333 La\n0.261210 0.999756 0.993667 La\n0.747718 0.995793 0.744238 La\n0.252282 0.004207 0.255762 La\n0.752282 0.995793 0.244238 La\n0.247718 0.004207 0.755762 La\n0.753756 0.495113 0.755521 La\n0.246244 0.504887 0.244479 La\n0.746244 0.495113 0.255521 La\n0.253756 0.504887 0.744479 La\n0.626247 0.763185 0.618605 Co\n0.375844 0.764066 0.378880 Co\n0.875844 0.235934 0.121120 Co\n0.126247 0.236815 0.881395 Co\n0.373753 0.236815 0.381395 Co\n0.624156 0.235934 0.621120 Co\n0.124156 0.764066 0.878880 Co\n0.873753 0.763185 0.118605 Co\n0.623428 0.735654 0.378065 Co\n0.373324 0.736745 0.619407 Co\n0.873324 0.263255 0.880593 Co\n0.123428 0.264346 0.121935 Co\n0.376572 0.264346 0.621935 Co\n0.626676 0.263255 0.380593 Co\n0.126676 0.736745 0.119407 Co\n0.876572 0.735654 0.878065 Co\n0.635353 0.746589 0.129276 Co\n0.375423 0.750095 0.873310 Co\n0.875423 0.249905 0.626690 Co\n0.135353 0.253411 0.370724 Co\n0.364647 0.253411 0.870724 Co\n0.624577 0.249905 0.126690 Co\n0.124577 0.750095 0.373310 Co\n0.864647 0.746589 0.629276 Co\n0.625526 0.749848 0.874980 Co\n0.362326 0.753540 0.127889 Co\n0.862326 0.246460 0.372111 Co\n0.125526 0.250152 0.625020 Co\n0.374474 0.250152 0.125020 Co\n0.637674 0.246460 0.872111 Co\n0.137674 0.753540 0.627889 Co\n0.874474 0.749848 0.374980 Co\n0.658513 0.997193 0.867861 O\n0.341487 0.002807 0.132139 O\n0.841487 0.997193 0.367861 O\n0.158513 0.002807 0.632139 O\n0.646203 0.774516 0.259231 O\n0.348929 0.782954 0.735132 O\n0.848929 0.217046 0.764868 O\n0.146203 0.225484 0.240769 O\n0.353797 0.225484 0.740769 O\n0.651071 0.217046 0.264868 O\n0.151071 0.782954 0.235132 O\n0.853797 0.774516 0.759231 O\n0.657493 0.751880 0.497973 O\n0.343152 0.745785 0.498289 O\n0.843152 0.254215 0.001711 O\n0.157493 0.248120 0.002027 O\n0.342507 0.248120 0.502027 O\n0.656848 0.254215 0.501711 O\n0.156848 0.745785 0.998289 O\n0.842507 0.751880 0.997973 O\n0.646434 0.498758 0.876324 O\n0.353566 0.501242 0.123676 O\n0.853566 0.498758 0.376324 O\n0.146434 0.501242 0.623676 O\n0.662765 0.000519 0.623839 O\n0.337235 0.999481 0.376161 O\n0.837235 0.000519 0.123839 O\n0.162765 0.999481 0.876161 O\n0.658273 0.497669 0.131866 O\n0.341727 0.502331 0.868134 O\n0.841727 0.497669 0.631866 O\n0.158273 0.502331 0.368134 O\n0.662321 0.501630 0.376020 O\n0.337679 0.498370 0.623980 O\n0.837679 0.501630 0.876020 O\n0.162321 0.498370 0.123980 O\n0.652868 0.716894 0.733808 O\n0.352400 0.725089 0.259956 O\n0.852400 0.274911 0.240044 O\n0.152868 0.283106 0.766192 O\n0.347132 0.283106 0.266192 O\n0.647600 0.274911 0.740044 O\n0.147600 0.725089 0.759956 O\n0.847132 0.716894 0.233808 O\n0.646622 0.999021 0.123734 O\n0.353378 0.000979 0.876266 O\n0.853378 0.999021 0.623734 O\n0.146622 0.000979 0.376266 O\n0.500087 0.749051 0.620311 O\n0.499695 0.752201 0.381930 O\n0.999695 0.247799 0.118070 O\n0.000087 0.250949 0.879689 O\n0.499913 0.250949 0.379689 O\n0.500305 0.247799 0.618070 O\n0.000305 0.752201 0.881930 O\n0.999913 0.749051 0.120311 O\n0.639727 0.749166 0.003306 O\n0.360134 0.751915 0.002443 O\n0.860134 0.248085 0.497557 O\n0.139727 0.250834 0.496694 O\n0.360273 0.250834 0.996694 O\n0.639866 0.248085 0.997557 O\n0.139866 0.751915 0.502443 O\n0.860273 0.749166 0.503306 O\n0.500625 0.749332 0.866445 O\n0.000625 0.250668 0.633555 O\n0.499375 0.250668 0.133555 O\n0.999375 0.749332 0.366445 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Ba",
"La",
"Co",
"O"
],
"chemical_system": "Ba-Co-La-O",
"density": 6.040165430023859,
"density_atomic": 0.0649413307754707,
"volume": 2032.603866039936,
"volume_molar": 9.273201962585363,
"formula_full": "Ba16 La16 Co32 O68",
"formula_reduced": "Ba4La4Co8O17",
"formula_anonymous": "A4B4C8D17",
"energy": -975.87265614,
"energy_per_atom": -7.392974667727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -876.74065614,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 89.2794884,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.644000Z",
"spacegroup": 14
},
{
"id": "mp-1221528",
"created_at": "2022-09-04T14:46:34.948250Z",
"structure_string": "Mn2 Sb1 As1\n1.0\n1.923328 -3.331302 0.000000\n1.923328 3.331302 0.000000\n0.000000 0.000000 5.666906\nMn Sb As\n2 1 1\ndirect\n0.000000 0.000000 0.229853 Mn\n0.000000 0.000000 0.770147 Mn\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.000000 As\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"As"
],
"chemical_system": "As-Mn-Sb",
"density": 7.009998873106066,
"density_atomic": 0.05508287847011735,
"volume": 72.61784625453105,
"volume_molar": 10.93287229582062,
"formula_full": "Mn2 Sb1 As1",
"formula_reduced": "Mn2SbAs",
"formula_anonymous": "ABC2",
"energy": -27.70224205,
"energy_per_atom": -6.9255605125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.51024205,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9648576,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.964000Z",
"spacegroup": 187
},
{
"id": "mp-1193268",
"created_at": "2022-09-04T14:46:34.820839Z",
"structure_string": "Cu6 H4 C4 O16\n1.0\n5.906950 0.000000 0.000000\n0.000000 5.082784 0.000000\n0.000000 0.379894 10.520419\nCu H C O\n6 4 4 16\ndirect\n0.499967 0.997704 0.749751 Cu\n0.999967 0.002296 0.250249 Cu\n0.001966 0.253916 0.665641 Cu\n0.501966 0.746084 0.334359 Cu\n0.998659 0.748427 0.833994 Cu\n0.498659 0.251573 0.166006 Cu\n0.697286 0.176779 0.380280 H\n0.197286 0.823221 0.619720 H\n0.297618 0.815825 0.123543 H\n0.797618 0.184175 0.876457 H\n0.198210 0.331382 0.431756 C\n0.698210 0.668618 0.568244 C\n0.802545 0.669528 0.068833 C\n0.302545 0.330472 0.931167 C\n0.098481 0.107459 0.417189 O\n0.598481 0.892541 0.582811 O\n0.904532 0.892868 0.083187 O\n0.404532 0.107132 0.916813 O\n0.686005 0.068227 0.304697 O\n0.186005 0.931773 0.695303 O\n0.313342 0.924587 0.198693 O\n0.813342 0.075413 0.801307 O\n0.292601 0.450948 0.334793 O\n0.792601 0.549052 0.665207 O\n0.709904 0.547945 0.165767 O\n0.209904 0.452055 0.834233 O\n0.201859 0.431146 0.542632 O\n0.701859 0.568854 0.457368 O\n0.797023 0.571749 0.957338 O\n0.297023 0.428251 0.042662 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-O",
"density": 3.6239750270094433,
"density_atomic": 0.09497805439089652,
"volume": 315.8624399330236,
"volume_molar": 6.340560246912377,
"formula_full": "Cu6 H4 C4 O16",
"formula_reduced": "Cu3H2(CO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -194.27816751,
"energy_per_atom": -6.475938917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.28616751,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9986449,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.919000Z",
"spacegroup": 4
},
{
"id": "mp-1205140",
"created_at": "2022-09-04T14:46:34.838679Z",
"structure_string": "Nd12 Al86 Cr8\n1.0\n5.535915 -9.588486 0.000000\n5.535915 9.588486 0.000000\n0.000000 0.000000 17.828373\nNd Al Cr\n12 86 8\ndirect\n0.471196 0.471196 0.905056 Nd\n0.528804 0.000000 0.905056 Nd\n0.000000 0.528804 0.905056 Nd\n0.528804 0.528804 0.094944 Nd\n0.471196 0.000000 0.094944 Nd\n0.000000 0.471196 0.094944 Nd\n0.528804 0.528804 0.405056 Nd\n0.471196 0.000000 0.405056 Nd\n0.000000 0.471196 0.405056 Nd\n0.471196 0.471196 0.594944 Nd\n0.528804 0.000000 0.594944 Nd\n0.000000 0.528804 0.594944 Nd\n0.842336 0.230942 0.833058 Al\n0.769058 0.611394 0.833058 Al\n0.388606 0.157664 0.833058 Al\n0.230942 0.842336 0.833058 Al\n0.611394 0.769058 0.833058 Al\n0.157664 0.388606 0.833058 Al\n0.157664 0.769058 0.166942 Al\n0.230942 0.388606 0.166942 Al\n0.611394 0.842336 0.166942 Al\n0.769058 0.157664 0.166942 Al\n0.388606 0.230942 0.166942 Al\n0.842336 0.611394 0.166942 Al\n0.157664 0.769058 0.333058 Al\n0.230942 0.388606 0.333058 Al\n0.611394 0.842336 0.333058 Al\n0.769058 0.157664 0.333058 Al\n0.388606 0.230942 0.333058 Al\n0.842336 0.611394 0.333058 Al\n0.842336 0.230942 0.666942 Al\n0.769058 0.611394 0.666942 Al\n0.388606 0.157664 0.666942 Al\n0.230942 0.842336 0.666942 Al\n0.611394 0.769058 0.666942 Al\n0.157664 0.388606 0.666942 Al\n0.844789 0.844789 0.384486 Al\n0.155211 0.000000 0.384486 Al\n0.000000 0.155211 0.384486 Al\n0.155211 0.155211 0.615514 Al\n0.844789 0.000000 0.615514 Al\n0.000000 0.844789 0.615514 Al\n0.155211 0.155211 0.884486 Al\n0.844789 0.000000 0.884486 Al\n0.000000 0.844789 0.884486 Al\n0.844789 0.844789 0.115514 Al\n0.155211 0.000000 0.115514 Al\n0.000000 0.155211 0.115514 Al\n0.751220 0.751220 0.968617 Al\n0.248780 0.000000 0.968617 Al\n0.000000 0.248780 0.968617 Al\n0.248780 0.248780 0.031383 Al\n0.751220 0.000000 0.031383 Al\n0.000000 0.751220 0.031383 Al\n0.248780 0.248780 0.468617 Al\n0.751220 0.000000 0.468617 Al\n0.000000 0.751220 0.468617 Al\n0.751220 0.751220 0.531383 Al\n0.248780 0.000000 0.531383 Al\n0.000000 0.248780 0.531383 Al\n0.856908 0.454720 0.750000 Al\n0.545280 0.402187 0.750000 Al\n0.597813 0.143092 0.750000 Al\n0.454720 0.856908 0.750000 Al\n0.402187 0.545280 0.750000 Al\n0.143092 0.597813 0.750000 Al\n0.143092 0.545280 0.250000 Al\n0.454720 0.597813 0.250000 Al\n0.402187 0.856908 0.250000 Al\n0.545280 0.143092 0.250000 Al\n0.597813 0.454720 0.250000 Al\n0.856908 0.402187 0.250000 Al\n0.752671 0.247329 0.000000 Al\n0.752671 0.505342 0.000000 Al\n0.494658 0.247329 0.000000 Al\n0.247329 0.752671 0.000000 Al\n0.505342 0.752671 0.000000 Al\n0.247329 0.494658 0.000000 Al\n0.247329 0.752671 0.500000 Al\n0.247329 0.494658 0.500000 Al\n0.505342 0.752671 0.500000 Al\n0.752671 0.247329 0.500000 Al\n0.494658 0.247329 0.500000 Al\n0.752671 0.505342 0.500000 Al\n0.666667 0.333333 0.869623 Al\n0.333333 0.666667 0.869623 Al\n0.333333 0.666667 0.130377 Al\n0.666667 0.333333 0.130377 Al\n0.333333 0.666667 0.369623 Al\n0.666667 0.333333 0.369623 Al\n0.666667 0.333333 0.630377 Al\n0.333333 0.666667 0.630377 Al\n0.856014 0.856014 0.750000 Al\n0.143986 0.000000 0.750000 Al\n0.000000 0.143986 0.750000 Al\n0.143986 0.143986 0.250000 Al\n0.856014 0.000000 0.250000 Al\n0.000000 0.856014 0.250000 Al\n0.265386 0.265386 0.750000 Cr\n0.734614 0.000000 0.750000 Cr\n0.000000 0.734614 0.750000 Cr\n0.734614 0.734614 0.250000 Cr\n0.265386 0.000000 0.250000 Cr\n0.000000 0.265386 0.250000 Cr\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Nd",
"density": 3.9193279998474884,
"density_atomic": 0.05600472979114097,
"volume": 1892.6972845919786,
"volume_molar": 10.752914588568562,
"formula_full": "Nd12 Al86 Cr8",
"formula_reduced": "Nd6Al43Cr4",
"formula_anonymous": "A4B6C43",
"energy": -484.03471966,
"energy_per_atom": -4.566365279811321,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.03471966,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.890177,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.685000Z",
"spacegroup": 193
},
{
"id": "mp-1194221",
"created_at": "2022-09-04T14:46:34.844106Z",
"structure_string": "La6 Ta2 Cl6 O12\n1.0\n4.803765 -8.320366 0.000000\n4.803765 8.320366 0.000000\n0.000000 0.000000 5.423619\nLa Ta Cl O\n6 2 6 12\ndirect\n0.595212 0.685230 0.250000 La\n0.090018 0.404788 0.250000 La\n0.314770 0.909982 0.250000 La\n0.404788 0.314770 0.750000 La\n0.909982 0.595212 0.750000 La\n0.685230 0.090018 0.750000 La\n0.333333 0.666667 0.750000 Ta\n0.666667 0.333333 0.250000 Ta\n0.949412 0.759584 0.250000 Cl\n0.810172 0.050588 0.250000 Cl\n0.240416 0.189828 0.250000 Cl\n0.050588 0.240416 0.750000 Cl\n0.189828 0.949412 0.750000 Cl\n0.759584 0.810172 0.750000 Cl\n0.635859 0.477084 0.484482 O\n0.841225 0.364141 0.484482 O\n0.522916 0.158775 0.484482 O\n0.364141 0.522916 0.984482 O\n0.158775 0.635859 0.984482 O\n0.477084 0.841225 0.984482 O\n0.364141 0.522916 0.515518 O\n0.158775 0.635859 0.515518 O\n0.477084 0.841225 0.515518 O\n0.635859 0.477084 0.015518 O\n0.841225 0.364141 0.015518 O\n0.522916 0.158775 0.015518 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"La",
"Ta",
"Cl",
"O"
],
"chemical_system": "Cl-La-O-Ta",
"density": 6.128249178638632,
"density_atomic": 0.05996944016781741,
"volume": 433.5541557040063,
"volume_molar": 10.042015972048011,
"formula_full": "La6 Ta2 Cl6 O12",
"formula_reduced": "La3Ta(ClO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -208.00292930000003,
"energy_per_atom": -8.000112665384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.7589293,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9609067,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.824000Z",
"spacegroup": 176
}
]
}