HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10236",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10234",
"results": [
{
"id": "mp-1179534",
"created_at": "2022-09-04T14:40:40.442497Z",
"structure_string": "Sn12 H8 O16\n1.0\n5.769659 5.762898 0.000000\n-5.769659 5.762898 0.000000\n0.000000 0.027247 9.212827\nSn H O\n12 8 16\ndirect\n0.197547 0.110112 0.499672 Sn\n0.704701 0.370067 0.999682 Sn\n0.777808 0.879310 0.513773 Sn\n0.285387 0.601371 0.999175 Sn\n0.370067 0.704701 0.499682 Sn\n0.110112 0.197547 0.999672 Sn\n0.601371 0.285387 0.499175 Sn\n0.879310 0.777808 0.013773 Sn\n0.480588 0.996873 0.779362 Sn\n0.989171 0.497737 0.726952 Sn\n0.497737 0.989171 0.226952 Sn\n0.996873 0.480588 0.279362 Sn\n0.319483 0.316424 0.731675 H\n0.824489 0.176478 0.762682 H\n0.643934 0.678859 0.747252 H\n0.149441 0.814242 0.771000 H\n0.176478 0.824489 0.262682 H\n0.316424 0.319483 0.231675 H\n0.814242 0.149441 0.271000 H\n0.678859 0.643934 0.247252 H\n0.372645 0.238816 0.663500 O\n0.880140 0.251470 0.831388 O\n0.593118 0.756198 0.677954 O\n0.100815 0.734133 0.839467 O\n0.251470 0.880140 0.331388 O\n0.238816 0.372645 0.163500 O\n0.734133 0.100815 0.339467 O\n0.756198 0.593118 0.177954 O\n0.302171 0.914760 0.623941 O\n0.809389 0.572811 0.884383 O\n0.666568 0.078075 0.629106 O\n0.173779 0.410163 0.875042 O\n0.572811 0.809389 0.384383 O\n0.914760 0.302171 0.123941 O\n0.410163 0.173779 0.375042 O\n0.078075 0.666568 0.129106 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sn",
"H",
"O"
],
"chemical_system": "H-O-Sn",
"density": 4.576728859224773,
"density_atomic": 0.058760909627497956,
"volume": 612.6521905160113,
"volume_molar": 10.248549245027103,
"formula_full": "Sn12 H8 O16",
"formula_reduced": "Sn3(HO2)2",
"formula_anonymous": "A2B3C4",
"energy": -208.45923775,
"energy_per_atom": -5.790534381944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.46723775,
"band_gap": 2.4431000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027251,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.116000Z",
"spacegroup": 9
},
{
"id": "mp-772261",
"created_at": "2022-09-04T14:40:40.445309Z",
"structure_string": "La2 As2 O8\n1.0\n-3.733407 3.733407 3.315027\n3.733407 -3.733407 3.315027\n3.733407 3.733407 -3.315027\nLa As O\n2 2 8\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.750000 0.500000 La\n0.500000 0.500000 0.000000 As\n0.750000 0.250000 0.500000 As\n0.334267 0.511945 0.177679 O\n0.843412 0.665733 0.177679 O\n0.406588 0.084267 0.322321 O\n0.488055 0.665733 0.822321 O\n0.915733 0.593412 0.677679 O\n0.915733 0.238055 0.322321 O\n0.334267 0.156588 0.822321 O\n0.761945 0.084267 0.677679 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"La",
"As",
"O"
],
"chemical_system": "As-La-O",
"density": 4.992202163372369,
"density_atomic": 0.06492672693305669,
"volume": 184.82373233403115,
"volume_molar": 9.275287765867493,
"formula_full": "La2 As2 O8",
"formula_reduced": "LaAsO4",
"formula_anonymous": "ABC4",
"energy": -92.8799929,
"energy_per_atom": -7.739999408333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.3839929,
"band_gap": 3.8186,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.602000Z",
"spacegroup": 141
},
{
"id": "mp-1195788",
"created_at": "2022-09-04T14:40:40.455780Z",
"structure_string": "K8 Mo8 Se8 O44\n1.0\n6.898821 0.000000 0.000000\n0.000000 10.470164 0.000000\n0.000000 0.000000 15.089425\nK Mo Se O\n8 8 8 44\ndirect\n0.470263 0.527592 0.750000 K\n0.029737 0.027592 0.750000 K\n0.529737 0.472408 0.250000 K\n0.970263 0.972408 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.478836 0.163820 0.626885 Mo\n0.021164 0.663820 0.873115 Mo\n0.521164 0.836180 0.126885 Mo\n0.978836 0.336180 0.373115 Mo\n0.521164 0.836180 0.373115 Mo\n0.978836 0.336180 0.126885 Mo\n0.478836 0.163820 0.873115 Mo\n0.021164 0.663820 0.626885 Mo\n0.510670 0.162024 0.387861 Se\n0.989330 0.662024 0.112139 Se\n0.489330 0.837976 0.887861 Se\n0.010670 0.337976 0.612139 Se\n0.489330 0.837976 0.612139 Se\n0.010670 0.337976 0.887861 Se\n0.510670 0.162024 0.112139 Se\n0.989330 0.662024 0.387861 Se\n0.544409 0.322363 0.644526 O\n0.955591 0.822363 0.855474 O\n0.455591 0.677637 0.144526 O\n0.044409 0.177637 0.355474 O\n0.455591 0.677637 0.355474 O\n0.044409 0.177637 0.144526 O\n0.544409 0.322363 0.855474 O\n0.955591 0.822363 0.644526 O\n0.704804 0.088666 0.615704 O\n0.795196 0.588666 0.884296 O\n0.295196 0.911334 0.115704 O\n0.204804 0.411334 0.384296 O\n0.295196 0.911334 0.384296 O\n0.204804 0.411334 0.115704 O\n0.704804 0.088666 0.884296 O\n0.795196 0.588666 0.615704 O\n0.429705 0.119936 0.750000 O\n0.070295 0.619936 0.750000 O\n0.570295 0.880064 0.250000 O\n0.929705 0.380064 0.250000 O\n0.421090 0.186498 0.495962 O\n0.078910 0.686498 0.004038 O\n0.578910 0.813502 0.995962 O\n0.921090 0.313502 0.504038 O\n0.578910 0.813502 0.504038 O\n0.921090 0.313502 0.995962 O\n0.421090 0.186498 0.004038 O\n0.078910 0.686498 0.495962 O\n0.660465 0.292250 0.372651 O\n0.839535 0.792250 0.127349 O\n0.339535 0.707750 0.872651 O\n0.160465 0.207750 0.627349 O\n0.339535 0.707750 0.627349 O\n0.160465 0.207750 0.872651 O\n0.660465 0.292250 0.127349 O\n0.839535 0.792250 0.372651 O\n0.663880 0.033324 0.396707 O\n0.836120 0.533324 0.103293 O\n0.336120 0.966676 0.896707 O\n0.163880 0.466676 0.603293 O\n0.336120 0.966676 0.603293 O\n0.163880 0.466676 0.896707 O\n0.663880 0.033324 0.103293 O\n0.836120 0.533324 0.396707 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
"K",
"Mo",
"Se",
"O"
],
"chemical_system": "K-Mo-O-Se",
"density": 3.68076241181482,
"density_atomic": 0.06238897648095877,
"volume": 1089.9361367268739,
"volume_molar": 9.652571815852705,
"formula_full": "K8 Mo8 Se8 O44",
"formula_reduced": "K2Mo2Se2O11",
"formula_anonymous": "A2B2C2D11",
"energy": -465.53738444,
"energy_per_atom": -6.846138006470588,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -409.69338444,
"band_gap": 2.787,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009335,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.415000Z",
"spacegroup": 62
},
{
"id": "mp-690698",
"created_at": "2022-09-04T14:40:40.460234Z",
"structure_string": "Ag2 Sb2 H4 C4 N4 F12\n1.0\n5.320154 0.000000 0.000000\n0.000000 7.010653 0.000000\n0.000000 0.000000 12.526935\nAg Sb H C N F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.522269 0.000000 0.220720 H\n0.477731 0.000000 0.779280 H\n0.022269 0.500000 0.279280 H\n0.977731 0.500000 0.720720 H\n0.645741 0.000000 0.289418 C\n0.354259 0.000000 0.710582 C\n0.145741 0.500000 0.210582 C\n0.854259 0.500000 0.789418 C\n0.785976 0.000000 0.359858 N\n0.214024 0.000000 0.640142 N\n0.285976 0.500000 0.140142 N\n0.714024 0.500000 0.859858 N\n0.724020 0.500000 0.378896 F\n0.275980 0.500000 0.621104 F\n0.224020 0.000000 0.121104 F\n0.775980 0.000000 0.878896 F\n0.700525 0.692444 0.569238 F\n0.299475 0.692444 0.430762 F\n0.200525 0.807556 0.930762 F\n0.799475 0.807556 0.069238 F\n0.299475 0.307556 0.430762 F\n0.700525 0.307556 0.569238 F\n0.799475 0.192444 0.069238 F\n0.200525 0.192444 0.930762 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-C-F-H-N-Sb",
"density": 2.8266605487579253,
"density_atomic": 0.05992810318443205,
"volume": 467.2265350002561,
"volume_molar": 10.048942716352174,
"formula_full": "Ag2 Sb2 H4 C4 N4 F12",
"formula_reduced": "AgSbH2C2(NF3)2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -158.12080423,
"energy_per_atom": -5.647171579642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.13280423,
"band_gap": 2.8326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.96e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.556000Z",
"spacegroup": 58
},
{
"id": "mp-639478",
"created_at": "2022-09-04T14:40:40.463024Z",
"structure_string": "Si24 O48\n1.0\n11.993091 0.000000 0.000000\n0.000000 11.993091 0.000000\n0.000000 0.000000 11.993091\nSi O\n24 48\ndirect\n0.000000 0.183144 0.368393 Si\n0.000000 0.631607 0.183144 Si\n0.000000 0.368393 0.816856 Si\n0.368393 0.183144 0.000000 Si\n0.631607 0.183144 0.000000 Si\n0.816856 0.000000 0.368393 Si\n0.183144 0.000000 0.368393 Si\n0.368393 0.000000 0.183144 Si\n0.183144 0.368393 0.000000 Si\n0.816856 0.631607 0.000000 Si\n0.368393 0.000000 0.816856 Si\n0.816856 0.368393 0.000000 Si\n0.631607 0.000000 0.183144 Si\n0.631607 0.000000 0.816856 Si\n0.183144 0.631607 0.000000 Si\n0.000000 0.816856 0.631607 Si\n0.000000 0.183144 0.631607 Si\n0.000000 0.816856 0.368393 Si\n0.183144 0.000000 0.631607 Si\n0.816856 0.000000 0.631607 Si\n0.368393 0.816856 0.000000 Si\n0.631607 0.816856 0.000000 Si\n0.000000 0.368393 0.183144 Si\n0.000000 0.631607 0.816856 Si\n0.000000 0.215382 0.500000 O\n0.000000 0.500000 0.215382 O\n0.000000 0.500000 0.784618 O\n0.500000 0.215382 0.000000 O\n0.784618 0.000000 0.500000 O\n0.215382 0.000000 0.500000 O\n0.500000 0.000000 0.215382 O\n0.215382 0.500000 0.000000 O\n0.784618 0.500000 0.000000 O\n0.500000 0.000000 0.784618 O\n0.000000 0.784618 0.500000 O\n0.500000 0.784618 0.000000 O\n0.111368 0.111368 0.337697 O\n0.111368 0.662303 0.111368 O\n0.111368 0.337697 0.888632 O\n0.337697 0.111368 0.888632 O\n0.662303 0.111368 0.111368 O\n0.888632 0.111368 0.337697 O\n0.111368 0.888632 0.337697 O\n0.337697 0.111368 0.111368 O\n0.111368 0.337697 0.111368 O\n0.888632 0.662303 0.111368 O\n0.337697 0.888632 0.888632 O\n0.888632 0.337697 0.888632 O\n0.662303 0.888632 0.111368 O\n0.662303 0.111368 0.888632 O\n0.111368 0.662303 0.888632 O\n0.111368 0.888632 0.662303 O\n0.888632 0.111368 0.662303 O\n0.888632 0.888632 0.337697 O\n0.111368 0.111368 0.662303 O\n0.888632 0.888632 0.662303 O\n0.337697 0.888632 0.111368 O\n0.662303 0.888632 0.888632 O\n0.888632 0.337697 0.111368 O\n0.888632 0.662303 0.888632 O\n0.000000 0.297683 0.297683 O\n0.000000 0.702317 0.297683 O\n0.000000 0.297683 0.702317 O\n0.297683 0.297683 0.000000 O\n0.702317 0.297683 0.000000 O\n0.702317 0.000000 0.297683 O\n0.297683 0.000000 0.297683 O\n0.702317 0.702317 0.000000 O\n0.297683 0.000000 0.702317 O\n0.702317 0.000000 0.702317 O\n0.297683 0.702317 0.000000 O\n0.000000 0.702317 0.702317 O\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.3881230253122407,
"density_atomic": 0.041738718368273635,
"volume": 1725.0170301043197,
"volume_molar": 14.428188012063016,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -601.83964479,
"energy_per_atom": -8.358883955416665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.86364479,
"band_gap": 5.5631,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.213000Z",
"spacegroup": 221
},
{
"id": "mp-570232",
"created_at": "2022-09-04T14:40:40.466255Z",
"structure_string": "Tb4 Cl12\n1.0\n6.531278 0.000000 0.000000\n0.000000 6.531278 0.000000\n0.000000 0.000000 11.734803\nTb Cl\n4 12\ndirect\n0.000000 0.000000 0.673184 Tb\n0.000000 0.000000 0.326816 Tb\n0.500000 0.500000 0.826816 Tb\n0.500000 0.500000 0.173184 Tb\n0.790342 0.209658 0.829045 Cl\n0.187488 0.812512 0.500000 Cl\n0.709658 0.709658 0.329045 Cl\n0.812512 0.187488 0.500000 Cl\n0.209658 0.790342 0.170955 Cl\n0.290342 0.290342 0.670955 Cl\n0.209658 0.790342 0.829045 Cl\n0.790342 0.209658 0.170955 Cl\n0.312512 0.312512 0.000000 Cl\n0.290342 0.290342 0.329045 Cl\n0.687488 0.687488 0.000000 Cl\n0.709658 0.709658 0.670955 Cl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Tb",
"Cl"
],
"chemical_system": "Cl-Tb",
"density": 3.5200479265702525,
"density_atomic": 0.03196302247468101,
"volume": 500.5784422507021,
"volume_molar": 18.840961504095368,
"formula_full": "Tb4 Cl12",
"formula_reduced": "TbCl3",
"formula_anonymous": "AB3",
"energy": -84.2991923,
"energy_per_atom": -5.26869951875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.9311923,
"band_gap": 4.5219000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.26e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.800000Z",
"spacegroup": 136
},
{
"id": "mp-29396",
"created_at": "2022-09-04T14:40:40.480935Z",
"structure_string": "Cu4 Pb2 O4\n1.0\n4.195550 4.123498 0.000000\n-4.195550 4.123498 0.000000\n0.000000 4.109594 4.490125\nCu Pb O\n4 2 4\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.872586 0.127414 0.750000 Pb\n0.127414 0.872586 0.250000 Pb\n0.284726 0.144375 0.708908 O\n0.855625 0.715274 0.791092 O\n0.715274 0.855625 0.291092 O\n0.144375 0.284726 0.208908 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cu",
"Pb",
"O"
],
"chemical_system": "Cu-O-Pb",
"density": 7.830004063341299,
"density_atomic": 0.06436605374351262,
"volume": 155.36139654993045,
"volume_molar": 9.356081986938596,
"formula_full": "Cu4 Pb2 O4",
"formula_reduced": "Cu2PbO2",
"formula_anonymous": "AB2C2",
"energy": -53.4244191,
"energy_per_atom": -5.34244191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.6764191,
"band_gap": 0.6290000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001693,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.215000Z",
"spacegroup": 15
},
{
"id": "mp-1214276",
"created_at": "2022-09-04T14:40:59.885558Z",
"structure_string": "Ca4 Mg2 As4 H8 O20\n1.0\n0.003080 0.000000 5.740870\n5.590995 0.000000 -1.777342\n0.000000 13.096710 0.000000\nCa Mg As H O\n4 2 4 8 20\ndirect\n0.229841 0.561554 0.124289 Ca\n0.770159 0.438446 0.875711 Ca\n0.270159 0.438446 0.624289 Ca\n0.729841 0.561554 0.375711 Ca\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.065535 0.216254 0.379388 As\n0.934465 0.783746 0.620612 As\n0.434465 0.783746 0.879388 As\n0.565535 0.216254 0.120612 As\n0.001011 0.100222 0.793140 H\n0.998989 0.899778 0.206860 H\n0.498989 0.899778 0.293140 H\n0.501011 0.100222 0.706860 H\n0.297710 0.704659 0.353797 H\n0.702290 0.295341 0.646203 H\n0.202290 0.295341 0.853797 H\n0.797710 0.704659 0.146203 H\n0.335764 0.237715 0.039018 O\n0.664236 0.762285 0.960982 O\n0.164236 0.762285 0.539018 O\n0.835764 0.237715 0.460982 O\n0.496221 0.942371 0.177602 O\n0.503779 0.057629 0.822398 O\n0.003779 0.057629 0.677602 O\n0.996221 0.942371 0.322398 O\n0.335412 0.275571 0.448501 O\n0.664588 0.724429 0.551499 O\n0.164588 0.724429 0.948501 O\n0.835412 0.275571 0.051499 O\n0.534420 0.182407 0.636885 O\n0.465580 0.817593 0.363115 O\n0.965580 0.817593 0.136885 O\n0.034420 0.182407 0.863115 O\n0.080681 0.447796 0.295371 O\n0.919319 0.552204 0.704629 O\n0.419319 0.552204 0.795371 O\n0.580681 0.447796 0.204629 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mg-O",
"density": 3.3044179418445525,
"density_atomic": 0.09038170005039836,
"volume": 420.43909307758713,
"volume_molar": 6.663008946105187,
"formula_full": "Ca4 Mg2 As4 H8 O20",
"formula_reduced": "Ca2MgAs2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -240.18054779000005,
"energy_per_atom": -6.32054073131579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.44054779,
"band_gap": 3.856,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0110764,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.220000Z",
"spacegroup": 14
},
{
"id": "mp-1192404",
"created_at": "2022-09-04T14:40:40.499160Z",
"structure_string": "Rb2 H4 I6 O18\n1.0\n7.595272 -0.053935 0.699810\n0.779787 7.514713 1.621787\n0.004947 0.010356 8.335882\nRb H I O\n2 4 6 18\ndirect\n0.275224 0.176460 0.193071 Rb\n0.556990 0.805842 0.503758 Rb\n0.997651 0.585630 0.009606 H\n0.444224 0.488141 0.880960 H\n0.400818 0.051775 0.830108 H\n0.841662 0.400480 0.675719 H\n0.821172 0.115696 0.002715 I\n0.024719 0.870445 0.675761 I\n0.068768 0.673237 0.258991 I\n0.582328 0.693677 0.009595 I\n0.249651 0.328554 0.660699 I\n0.762316 0.317055 0.427335 I\n0.871683 0.194471 0.184870 O\n0.015573 0.954433 0.999456 O\n0.650720 0.966357 0.101037 O\n0.833226 0.034081 0.687180 O\n0.193672 0.015390 0.574567 O\n0.959370 0.792579 0.496646 O\n0.283722 0.753107 0.250020 O\n0.107456 0.454044 0.398115 O\n0.111372 0.562482 0.066922 O\n0.802785 0.660605 0.909993 O\n0.464797 0.832738 0.842211 O\n0.508489 0.465866 0.984224 O\n0.322197 0.532953 0.695762 O\n0.031393 0.340383 0.769188 O\n0.373187 0.180094 0.842643 O\n0.546644 0.237916 0.438393 O\n0.727626 0.535037 0.290001 O\n0.724325 0.420860 0.622946 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Rb",
"H",
"I",
"O"
],
"chemical_system": "H-I-O-Rb",
"density": 4.271443637659398,
"density_atomic": 0.06302740284651871,
"volume": 475.98343966440365,
"volume_molar": 9.55479757696002,
"formula_full": "Rb2 H4 I6 O18",
"formula_reduced": "RbH2(IO3)3",
"formula_anonymous": "AB2C3D9",
"energy": -145.96107159000002,
"energy_per_atom": -4.865369053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -133.59507159,
"band_gap": 3.5082999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.759000Z",
"spacegroup": 1
},
{
"id": "mp-1234059",
"created_at": "2022-09-04T14:40:57.651721Z",
"structure_string": "Rb2 Ba8 Ca1 Sb6 O2\n1.0\n8.527998 -0.239706 -3.930963\n-2.181038 8.247865 -3.930963\n0.055410 0.069913 10.687426\nRb Ba Ca Sb O\n2 8 1 6 2\ndirect\n0.983771 0.007667 0.000000 Rb\n0.507667 0.483771 0.000000 Rb\n0.495192 0.684099 0.698835 Ba\n0.184099 0.995192 0.698835 Ba\n0.796357 0.985265 0.301165 Ba\n0.969915 0.469915 0.594318 Ba\n0.485265 0.296357 0.301165 Ba\n0.741627 0.241627 0.731059 Ba\n0.010568 0.510568 0.268941 Ba\n0.375598 0.875598 0.405682 Ba\n0.154982 0.654982 0.000000 Ca\n0.842174 0.657947 0.000000 Sb\n0.611418 0.111418 0.000000 Sb\n0.157947 0.342174 0.000000 Sb\n0.386081 0.886081 0.000000 Sb\n0.249137 0.249137 0.500000 Sb\n0.749137 0.749137 0.500000 Sb\n0.741644 0.241644 0.491363 O\n0.250280 0.750280 0.508637 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Rb",
"Ba",
"Ca",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-O-Rb-Sb",
"density": 4.582225799211657,
"density_atomic": 0.025301819398436606,
"volume": 750.934140379407,
"volume_molar": 23.801216288707316,
"formula_full": "Rb2 Ba8 Ca1 Sb6 O2",
"formula_reduced": "Rb2Ba8Ca(Sb3O)2",
"formula_anonymous": "AB2C2D6E8",
"energy": -78.0012368,
"energy_per_atom": -4.105328252631579,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.4752368,
"band_gap": 0.4672999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.835000Z",
"spacegroup": 42
},
{
"id": "mp-11523",
"created_at": "2022-09-04T14:40:40.511911Z",
"structure_string": "Ni3 Sn1\n1.0\n0.000000 2.961395 2.961395\n2.961395 0.000000 2.961395\n2.961395 2.961395 0.000000\nNi Sn\n3 1\ndirect\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ni",
"Sn"
],
"chemical_system": "Ni-Sn",
"density": 9.42417033735648,
"density_atomic": 0.07700891052333526,
"volume": 51.94204115883341,
"volume_molar": 7.820057080505208,
"formula_full": "Ni3 Sn1",
"formula_reduced": "Ni3Sn",
"formula_anonymous": "AB3",
"energy": -21.89566477,
"energy_per_atom": -5.4739161925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.89566477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017813,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.033000Z",
"spacegroup": 225
},
{
"id": "mp-11441",
"created_at": "2022-09-04T14:40:40.522157Z",
"structure_string": "Hf4 Ga6\n1.0\n0.000000 4.724221 6.828127\n2.757974 0.000000 6.828127\n2.757974 4.724221 0.000000\nHf Ga\n4 6\ndirect\n0.375999 0.019381 0.488816 Hf\n0.115804 0.488816 0.019381 Hf\n0.761184 0.134196 0.874001 Hf\n0.230619 0.874001 0.134196 Hf\n0.623108 0.876892 0.876892 Ga\n0.373108 0.626892 0.626892 Ga\n0.803031 0.426243 0.058668 Ga\n0.712057 0.058668 0.426243 Ga\n0.191332 0.537943 0.446969 Ga\n0.823757 0.446969 0.537943 Ga\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Hf",
"Ga"
],
"chemical_system": "Ga-Hf",
"density": 10.567150148360204,
"density_atomic": 0.05620151731034725,
"volume": 177.93113920358343,
"volume_molar": 10.71526365871134,
"formula_full": "Hf4 Ga6",
"formula_reduced": "Hf2Ga3",
"formula_anonymous": "A2B3",
"energy": -62.950315630000006,
"energy_per_atom": -6.295031563,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.950315630000006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.619000Z",
"spacegroup": 43
}
]
}