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_above_hull&page=1723",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_above_hull&page=1721",
"results": [
{
"id": "mp-1100164",
"created_at": "2022-09-04T14:46:12.157463Z",
"structure_string": "Rb1 Mg6 B1\n1.0\n3.225964 -7.401439 0.000000\n3.225964 7.401439 0.000000\n0.000000 0.000000 4.466686\nRb Mg B\n1 6 1\ndirect\n0.794000 0.206000 0.500000 Rb\n0.280753 0.163617 0.500000 Mg\n0.836383 0.719247 0.500000 Mg\n0.210164 0.358507 0.000000 Mg\n0.641493 0.789836 0.000000 Mg\n0.612054 0.387946 0.000000 Mg\n0.171601 0.828399 0.000000 Mg\n0.453555 0.546445 0.500000 B\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"B"
],
"chemical_system": "B-Mg-Rb",
"density": 1.8848143202366026,
"density_atomic": 0.03750583918255286,
"volume": 213.3001200442804,
"volume_molar": 16.056541837894425,
"formula_full": "Rb1 Mg6 B1",
"formula_reduced": "RbMg6B",
"formula_anonymous": "ABC6",
"energy": -13.75993488,
"energy_per_atom": -1.71999186,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.75993488,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039632,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.924000Z",
"spacegroup": 38
},
{
"id": "mp-698296",
"created_at": "2022-09-04T14:46:12.160976Z",
"structure_string": "U2 H24 C8 S2 N4 O18\n1.0\n3.498159 10.662082 0.000000\n-3.498159 10.662082 0.000000\n0.000000 1.132101 8.492508\nU H C S N O\n2 24 8 2 4 18\ndirect\n0.355215 0.355215 0.358475 U\n0.644785 0.644785 0.641525 U\n0.881638 0.881638 0.088309 H\n0.118362 0.118362 0.911691 H\n0.813389 0.072589 0.970718 H\n0.072589 0.813389 0.970718 H\n0.186611 0.927411 0.029282 H\n0.927411 0.186611 0.029282 H\n0.822157 0.080401 0.690601 H\n0.080401 0.822157 0.690601 H\n0.177843 0.919599 0.309399 H\n0.919599 0.177843 0.309399 H\n0.895963 0.895963 0.589855 H\n0.104037 0.104037 0.410145 H\n0.970498 0.632262 0.957093 H\n0.632262 0.970498 0.957093 H\n0.029502 0.367738 0.042907 H\n0.367738 0.029502 0.042907 H\n0.166998 0.560425 0.844497 H\n0.560425 0.166998 0.844497 H\n0.833002 0.439575 0.155503 H\n0.439575 0.833002 0.155503 H\n0.979567 0.636956 0.745968 H\n0.636956 0.979567 0.745968 H\n0.020433 0.363044 0.254032 H\n0.363044 0.020433 0.254032 H\n0.913793 0.913793 0.977883 C\n0.086207 0.086207 0.022117 C\n0.921957 0.921957 0.691702 C\n0.078043 0.078043 0.308298 C\n0.009054 0.659606 0.847679 C\n0.659606 0.009054 0.847679 C\n0.990946 0.340394 0.152321 C\n0.340394 0.990946 0.152321 C\n0.796349 0.796349 0.374810 S\n0.203651 0.203651 0.625190 S\n0.875984 0.875984 0.841318 N\n0.124016 0.124016 0.158682 N\n0.487961 0.487961 0.200199 N\n0.512039 0.512039 0.799801 N\n0.384934 0.384934 0.546108 O\n0.615066 0.615066 0.453892 O\n0.328654 0.328654 0.167637 O\n0.671346 0.671346 0.832363 O\n0.301767 0.613122 0.238435 O\n0.613122 0.301767 0.238435 O\n0.698233 0.386878 0.761565 O\n0.386878 0.698233 0.761565 O\n0.009159 0.668071 0.383350 O\n0.668071 0.009159 0.383350 O\n0.990841 0.331929 0.616650 O\n0.331929 0.990841 0.616650 O\n0.249242 0.249242 0.474571 O\n0.750758 0.750758 0.525429 O\n0.542418 0.542418 0.131286 O\n0.457582 0.457582 0.868714 O\n0.764890 0.764890 0.235414 O\n0.235110 0.235110 0.764586 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-U",
"density": 2.6329514975117045,
"density_atomic": 0.09155466325863165,
"volume": 633.5013197105701,
"volume_molar": 6.577645032660027,
"formula_full": "U2 H24 C8 S2 N4 O18",
"formula_reduced": "UH12C4SN2O9",
"formula_anonymous": "ABC2D4E9F12",
"energy": -369.22102483,
"energy_per_atom": -6.3658797384482755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.41102483,
"band_gap": 2.2077,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.611000Z",
"spacegroup": 12
},
{
"id": "mp-752760",
"created_at": "2022-09-04T14:46:12.170251Z",
"structure_string": "Li8 Co4 O12\n1.0\n9.105545 0.000000 0.000000\n0.000000 9.105545 0.000000\n0.000000 0.000000 3.271550\nLi Co O\n8 4 12\ndirect\n0.320010 0.111926 0.500000 Li\n0.611926 0.179990 0.000000 Li\n0.111926 0.320010 0.500000 Li\n0.820010 0.388074 0.000000 Li\n0.179990 0.611926 0.000000 Li\n0.888074 0.679990 0.500000 Li\n0.388074 0.820010 0.000000 Li\n0.679990 0.888074 0.500000 Li\n0.889711 0.110289 0.500000 Co\n0.389711 0.389711 0.000000 Co\n0.610289 0.610289 0.000000 Co\n0.110289 0.889711 0.500000 Co\n0.093541 0.093541 0.500000 O\n0.699691 0.098261 0.500000 O\n0.401739 0.199691 0.000000 O\n0.901739 0.300309 0.500000 O\n0.199691 0.401739 0.000000 O\n0.593541 0.406459 0.000000 O\n0.406459 0.593541 0.000000 O\n0.800309 0.598261 0.000000 O\n0.098261 0.699691 0.500000 O\n0.598261 0.800309 0.000000 O\n0.300309 0.901739 0.500000 O\n0.906459 0.906459 0.500000 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 2.9584124762291695,
"density_atomic": 0.08848013764110693,
"volume": 271.2473176448796,
"volume_molar": 6.80620636512457,
"formula_full": "Li8 Co4 O12",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
"energy": -142.27058404,
"energy_per_atom": -5.9279410016666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.47458404,
"band_gap": 0.8901,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0692162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.577000Z",
"spacegroup": 136
},
{
"id": "mp-1026817",
"created_at": "2022-09-04T14:46:12.176701Z",
"structure_string": "Li1 Mg14 Nb1\n1.0\n6.341630 -0.020123 0.000000\n-3.188242 5.522196 0.000000\n0.000000 0.000000 10.049723\nLi Mg Nb\n1 14 1\ndirect\n0.170392 0.335196 0.125000 Li\n0.167581 0.333790 0.625000 Mg\n0.167156 0.833578 0.625000 Mg\n0.664180 0.336027 0.125000 Mg\n0.666372 0.333511 0.625000 Mg\n0.664180 0.828152 0.125000 Mg\n0.666372 0.832859 0.625000 Mg\n0.327695 0.158935 0.367863 Mg\n0.327695 0.158935 0.882137 Mg\n0.327695 0.668761 0.367863 Mg\n0.327695 0.668761 0.882137 Mg\n0.835104 0.167552 0.371720 Mg\n0.835104 0.167552 0.878280 Mg\n0.842650 0.671325 0.370135 Mg\n0.842650 0.671325 0.879865 Mg\n0.167480 0.833740 0.125000 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Nb"
],
"chemical_system": "Li-Mg-Nb",
"density": 2.0804015854216296,
"density_atomic": 0.04554592664008239,
"volume": 351.293763906415,
"volume_molar": 13.222128089716492,
"formula_full": "Li1 Mg14 Nb1",
"formula_reduced": "LiMg14Nb",
"formula_anonymous": "ABC14",
"energy": -33.10339387,
"energy_per_atom": -2.068962116875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.10339387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010147,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.360000Z",
"spacegroup": 38
},
{
"id": "mp-1022148",
"created_at": "2022-09-04T14:46:12.255669Z",
"structure_string": "Sr2 Mg12 Cu2\n1.0\n4.886025 0.000000 0.000000\n0.000000 6.316608 0.000000\n0.000000 0.000000 12.829039\nSr Mg Cu\n2 12 2\ndirect\n0.500000 0.000000 0.702871 Sr\n0.500000 0.500000 0.202871 Sr\n0.000000 0.251375 0.555607 Mg\n0.000000 0.748625 0.555607 Mg\n0.000000 0.500000 0.809042 Mg\n0.500000 0.749074 0.926835 Mg\n0.500000 0.250926 0.926835 Mg\n0.500000 0.500000 0.643255 Mg\n0.000000 0.751375 0.055607 Mg\n0.000000 0.248625 0.055607 Mg\n0.000000 0.000000 0.309042 Mg\n0.500000 0.249074 0.426835 Mg\n0.500000 0.750926 0.426835 Mg\n0.500000 0.000000 0.143255 Mg\n0.000000 0.000000 0.879947 Cu\n0.000000 0.500000 0.379947 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Sr",
"density": 2.4911275065819103,
"density_atomic": 0.04040975770967537,
"volume": 395.9439726155323,
"volume_molar": 14.902689601027005,
"formula_full": "Sr2 Mg12 Cu2",
"formula_reduced": "SrMg6Cu",
"formula_anonymous": "ABC6",
"energy": -29.68301595,
"energy_per_atom": -1.855188496875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.68301595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.071000Z",
"spacegroup": 38
},
{
"id": "mp-1214117",
"created_at": "2022-09-04T14:46:12.259912Z",
"structure_string": "Ca4 Tm2 Ru2 O12\n1.0\n5.789742 0.000000 0.000000\n0.000000 5.557773 0.000000\n0.000000 5.530118 8.002792\nCa Tm Ru O\n4 2 2 12\ndirect\n0.444090 0.238378 0.746306 Ca\n0.555910 0.761622 0.253694 Ca\n0.944090 0.761622 0.753694 Ca\n0.055910 0.238378 0.246306 Ca\n0.000000 0.500000 0.500000 Tm\n0.500000 0.500000 0.000000 Tm\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.043066 0.340716 0.764906 O\n0.956934 0.659284 0.235094 O\n0.543066 0.659284 0.735094 O\n0.456934 0.340716 0.264906 O\n0.716002 0.877392 0.939059 O\n0.283998 0.122608 0.060941 O\n0.216002 0.122608 0.560941 O\n0.783998 0.877392 0.439059 O\n0.187959 0.762171 0.949547 O\n0.812041 0.237829 0.050453 O\n0.687959 0.237829 0.550453 O\n0.312041 0.762171 0.449547 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Tm",
"Ru",
"O"
],
"chemical_system": "Ca-O-Ru-Tm",
"density": 5.753934045860476,
"density_atomic": 0.07766555506126589,
"volume": 257.5144152928946,
"volume_molar": 7.753940283114541,
"formula_full": "Ca4 Tm2 Ru2 O12",
"formula_reduced": "Ca2TmRuO6",
"formula_anonymous": "ABC2D6",
"energy": -152.79928706,
"energy_per_atom": -7.639964353000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.55528706,
"band_gap": 0.286,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999217,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.028000Z",
"spacegroup": 14
},
{
"id": "mp-1094976",
"created_at": "2022-09-04T14:46:12.261212Z",
"structure_string": "Sr3 Mg1\n1.0\n4.218553 0.000000 0.000000\n0.000000 6.361669 0.000000\n0.000000 0.000000 6.814877\nSr Mg\n3 1\ndirect\n0.000000 0.000000 0.004413 Sr\n0.500000 0.000000 0.484376 Sr\n0.500000 0.500000 0.841764 Sr\n0.000000 0.500000 0.336113 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.607281983010779,
"density_atomic": 0.021870937068415603,
"volume": 182.89111195772702,
"volume_molar": 27.534900499058782,
"formula_full": "Sr3 Mg1",
"formula_reduced": "Sr3Mg",
"formula_anonymous": "AB3",
"energy": -6.39101087,
"energy_per_atom": -1.5977527175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -6.39101087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.628000Z",
"spacegroup": 25
},
{
"id": "mp-1021679",
"created_at": "2022-09-04T14:46:12.173286Z",
"structure_string": "Mg12 V2 Cd2\n1.0\n5.005011 0.000000 0.000000\n0.000000 6.237409 0.000000\n0.000000 0.000000 10.870838\nMg V Cd\n12 2 2\ndirect\n0.500000 0.247335 0.416850 Mg\n0.500000 0.752665 0.416850 Mg\n0.000000 0.758184 0.086204 Mg\n0.000000 0.241816 0.086204 Mg\n0.000000 0.000000 0.327782 Mg\n0.000000 0.500000 0.333120 Mg\n0.500000 0.747335 0.916850 Mg\n0.500000 0.252665 0.916850 Mg\n0.000000 0.258184 0.586204 Mg\n0.000000 0.741816 0.586204 Mg\n0.000000 0.500000 0.827782 Mg\n0.000000 0.000000 0.833120 Mg\n0.500000 0.000000 0.167202 V\n0.500000 0.500000 0.667202 V\n0.500000 0.500000 0.165783 Cd\n0.500000 0.000000 0.665783 Cd\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"Cd"
],
"chemical_system": "Cd-Mg-V",
"density": 3.0256710849112585,
"density_atomic": 0.047146309181391066,
"volume": 339.36908907209425,
"volume_molar": 12.773302649907059,
"formula_full": "Mg12 V2 Cd2",
"formula_reduced": "Mg6VCd",
"formula_anonymous": "ABC6",
"energy": -37.29188127,
"energy_per_atom": -2.330742579375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.29188127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3389362,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.778000Z",
"spacegroup": 38
},
{
"id": "mp-849391",
"created_at": "2022-09-04T14:46:12.588198Z",
"structure_string": "In2 H18 N6 Cl6\n1.0\n5.998135 0.000000 0.000000\n0.557840 6.929371 0.000000\n0.575814 0.611845 9.970284\nIn H N Cl\n2 18 6 6\ndirect\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.096149 0.122022 0.107575 H\n0.086104 0.530741 0.721037 H\n0.095150 0.850011 0.453473 H\n0.308941 0.173809 0.001166 H\n0.293075 0.253830 0.154042 H\n0.261947 0.824340 0.316316 H\n0.272190 0.362783 0.782459 H\n0.293185 0.670545 0.448338 H\n0.310539 0.596946 0.790291 H\n0.689461 0.403054 0.209709 H\n0.706815 0.329455 0.551662 H\n0.727810 0.637217 0.217541 H\n0.738053 0.175660 0.683684 H\n0.706925 0.746170 0.845958 H\n0.691059 0.826191 0.998834 H\n0.904850 0.149989 0.546527 H\n0.913896 0.469259 0.278963 H\n0.903851 0.877978 0.892425 H\n0.200225 0.227055 0.075077 N\n0.193481 0.497284 0.796905 N\n0.256527 0.813810 0.419583 N\n0.743473 0.186190 0.580417 N\n0.806519 0.502716 0.203095 N\n0.799775 0.772945 0.924923 N\n0.261892 0.309140 0.417348 Cl\n0.284482 0.711040 0.088138 Cl\n0.271297 0.997474 0.726611 Cl\n0.728703 0.002526 0.273389 Cl\n0.715518 0.288960 0.911862 Cl\n0.738108 0.690860 0.582652 Cl\n",
"nsites": 32,
"nelements": 4,
"elements": [
"In",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-H-In-N",
"density": 2.182021411961221,
"density_atomic": 0.07722046255332882,
"volume": 414.3979321271308,
"volume_molar": 7.798633368507836,
"formula_full": "In2 H18 N6 Cl6",
"formula_reduced": "InH9(NCl)3",
"formula_anonymous": "AB3C3D9",
"energy": -153.56553768,
"energy_per_atom": -4.7989230525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.71553768,
"band_gap": 3.7734,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.901000Z",
"spacegroup": 2
},
{
"id": "mp-1100974",
"created_at": "2022-09-04T14:46:13.384424Z",
"structure_string": "U3 Bi2 O9\n1.0\n-1.904855 1.904855 14.071244\n1.904855 -1.904855 14.071244\n1.904855 1.904855 -14.071244\nU Bi O\n3 2 9\ndirect\n0.400815 0.400815 0.000000 U\n0.000000 0.000000 0.000000 U\n0.599185 0.599185 0.000000 U\n0.201100 0.201100 0.000000 Bi\n0.798900 0.798900 0.000000 Bi\n0.857306 0.357306 0.500000 O\n0.453646 0.953646 0.500000 O\n0.046354 0.546354 0.500000 O\n0.642694 0.142694 0.500000 O\n0.138799 0.638799 0.500000 O\n0.750000 0.250000 0.500000 O\n0.361201 0.861201 0.500000 O\n0.952164 0.452164 0.500000 O\n0.547836 0.047836 0.500000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"U",
"Bi",
"O"
],
"chemical_system": "Bi-O-U",
"density": 10.375231149840099,
"density_atomic": 0.06855067033942853,
"volume": 204.2284915768004,
"volume_molar": 8.784948024842617,
"formula_full": "U3 Bi2 O9",
"formula_reduced": "U3Bi2O9",
"formula_anonymous": "A2B3C9",
"energy": -128.02019884,
"energy_per_atom": -9.144299917142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.83719884,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.6460211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.282000Z",
"spacegroup": 119
},
{
"id": "mp-1207516",
"created_at": "2022-09-04T14:46:13.504072Z",
"structure_string": "Zr4 Te28 Se4 Cl24\n1.0\n11.985067 0.000000 0.000000\n0.000000 11.777939 0.000000\n0.000000 5.435655 14.706956\nZr Te Se Cl\n4 28 4 24\ndirect\n0.714849 0.794129 0.098975 Zr\n0.285151 0.205871 0.901025 Zr\n0.214849 0.205871 0.401025 Zr\n0.785151 0.794129 0.598975 Zr\n0.213021 0.844723 0.163144 Te\n0.786979 0.155277 0.836856 Te\n0.713021 0.155277 0.336856 Te\n0.286979 0.844723 0.663144 Te\n0.985210 0.731677 0.351095 Te\n0.014790 0.268323 0.648905 Te\n0.485210 0.268323 0.148905 Te\n0.514790 0.731677 0.851095 Te\n0.339494 0.874171 0.301947 Te\n0.660506 0.125829 0.698053 Te\n0.839494 0.125829 0.198053 Te\n0.160506 0.874171 0.801947 Te\n0.632111 0.378242 0.231365 Te\n0.367889 0.621758 0.768635 Te\n0.132111 0.621758 0.268635 Te\n0.867889 0.378242 0.731365 Te\n0.648981 0.197260 0.051042 Te\n0.351019 0.802740 0.948958 Te\n0.148981 0.802740 0.448958 Te\n0.851019 0.197260 0.551042 Te\n0.949851 0.346580 0.142595 Te\n0.050149 0.653420 0.857405 Te\n0.449851 0.653420 0.357405 Te\n0.550149 0.346580 0.642595 Te\n0.436921 0.646892 0.535713 Te\n0.563079 0.353108 0.464287 Te\n0.936921 0.353108 0.964287 Te\n0.063079 0.646892 0.035713 Te\n0.772176 0.406577 0.465221 Se\n0.227824 0.593423 0.534779 Se\n0.272176 0.593423 0.034779 Se\n0.727824 0.406577 0.965221 Se\n0.882284 0.929461 0.458718 Cl\n0.117716 0.070539 0.541282 Cl\n0.382284 0.070539 0.041282 Cl\n0.617716 0.929461 0.958718 Cl\n0.705423 0.686451 0.502327 Cl\n0.294577 0.313549 0.497673 Cl\n0.205423 0.313549 0.997673 Cl\n0.794577 0.686451 0.002327 Cl\n0.878874 0.926805 0.070115 Cl\n0.121126 0.073195 0.929885 Cl\n0.378874 0.073195 0.429885 Cl\n0.621126 0.926805 0.570115 Cl\n0.639193 0.913552 0.191454 Cl\n0.360807 0.086448 0.808546 Cl\n0.139193 0.086448 0.308546 Cl\n0.860807 0.913552 0.691454 Cl\n0.800966 0.641441 0.235476 Cl\n0.199034 0.358559 0.764524 Cl\n0.300966 0.358559 0.264524 Cl\n0.699034 0.641441 0.735476 Cl\n0.540850 0.666386 0.133756 Cl\n0.459150 0.333614 0.866244 Cl\n0.040850 0.333614 0.366244 Cl\n0.959150 0.666386 0.633756 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Zr",
"Te",
"Se",
"Cl"
],
"chemical_system": "Cl-Se-Te-Zr",
"density": 4.082835836771321,
"density_atomic": 0.02890138733130991,
"volume": 2076.0249088458063,
"volume_molar": 20.836857037226025,
"formula_full": "Zr4 Te28 Se4 Cl24",
"formula_reduced": "ZrTe7SeCl6",
"formula_anonymous": "ABC6D7",
"energy": -238.8134045,
"energy_per_atom": -3.980223408333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.1894045,
"band_gap": 1.0312,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.820000Z",
"spacegroup": 14
},
{
"id": "mp-1210670",
"created_at": "2022-09-04T14:46:13.508793Z",
"structure_string": "Na24 Pr8 As16 O64\n1.0\n5.624127 0.000000 0.000000\n0.000000 14.399277 0.000000\n0.000000 0.000000 19.575404\nNa Pr As O\n24 8 16 64\ndirect\n0.021716 0.783490 0.506074 Na\n0.978284 0.216510 0.006074 Na\n0.978284 0.283490 0.506074 Na\n0.021716 0.716510 0.006074 Na\n0.016332 0.047355 0.852704 Na\n0.983668 0.952645 0.352704 Na\n0.983668 0.547355 0.852704 Na\n0.016332 0.452645 0.352704 Na\n0.012521 0.137978 0.672543 Na\n0.987479 0.862022 0.172543 Na\n0.987479 0.637978 0.672543 Na\n0.012521 0.362022 0.172543 Na\n0.530154 0.202727 0.767544 Na\n0.469846 0.797273 0.267544 Na\n0.469846 0.702727 0.767544 Na\n0.530154 0.297273 0.267544 Na\n0.457367 0.032932 0.612098 Na\n0.542633 0.967068 0.112098 Na\n0.542633 0.532932 0.612098 Na\n0.457367 0.467068 0.112098 Na\n0.505923 0.116232 0.948066 Na\n0.494077 0.883768 0.448066 Na\n0.494077 0.616232 0.948066 Na\n0.505923 0.383768 0.448066 Na\n0.072375 0.387826 0.696788 Pr\n0.927625 0.612174 0.196788 Pr\n0.927625 0.887826 0.696788 Pr\n0.072375 0.112174 0.196788 Pr\n0.440158 0.363182 0.925788 Pr\n0.559842 0.636818 0.425788 Pr\n0.559842 0.863182 0.925788 Pr\n0.440158 0.136818 0.425788 Pr\n0.034562 0.524543 0.518863 As\n0.965438 0.475457 0.018863 As\n0.965438 0.024543 0.518863 As\n0.034562 0.975457 0.018863 As\n0.014810 0.773367 0.847184 As\n0.985190 0.226633 0.347184 As\n0.985190 0.273367 0.847184 As\n0.014810 0.726633 0.347184 As\n0.526271 0.477373 0.776190 As\n0.473729 0.522627 0.276190 As\n0.473729 0.977373 0.776190 As\n0.526271 0.022627 0.276190 As\n0.541238 0.273417 0.604013 As\n0.458762 0.726583 0.104013 As\n0.458762 0.773417 0.604013 As\n0.541238 0.226583 0.104013 As\n0.412642 0.188780 0.652772 O\n0.587358 0.811220 0.152772 O\n0.587358 0.688780 0.652772 O\n0.412642 0.311220 0.152772 O\n0.296198 0.532748 0.734446 O\n0.703802 0.467252 0.234446 O\n0.703802 0.032748 0.734446 O\n0.296198 0.967252 0.234446 O\n0.108266 0.128861 0.503000 O\n0.891734 0.871139 0.003000 O\n0.891734 0.628861 0.503000 O\n0.108266 0.371139 0.003000 O\n0.206105 0.217049 0.891973 O\n0.793895 0.782951 0.391973 O\n0.793895 0.717049 0.891973 O\n0.206105 0.282951 0.391973 O\n0.336291 0.535056 0.502512 O\n0.663709 0.464944 0.002512 O\n0.663709 0.035056 0.502512 O\n0.336291 0.964944 0.002512 O\n0.091473 0.560446 0.969507 O\n0.908527 0.439554 0.469507 O\n0.908527 0.060446 0.969507 O\n0.091473 0.939554 0.469507 O\n0.208902 0.007642 0.738364 O\n0.791098 0.992358 0.238364 O\n0.791098 0.507642 0.738364 O\n0.208902 0.492358 0.238364 O\n0.394960 0.377341 0.617927 O\n0.605040 0.622659 0.117927 O\n0.605040 0.877341 0.617927 O\n0.394960 0.122659 0.117927 O\n0.469631 0.360280 0.773115 O\n0.530369 0.639720 0.273115 O\n0.530369 0.860280 0.773115 O\n0.469631 0.139720 0.273115 O\n0.048343 0.389938 0.850383 O\n0.951657 0.610062 0.350383 O\n0.951657 0.889938 0.850383 O\n0.048343 0.110062 0.350383 O\n0.159387 0.784590 0.623813 O\n0.840613 0.215410 0.123813 O\n0.840613 0.284590 0.623813 O\n0.159387 0.715410 0.123813 O\n0.014859 0.741468 0.762462 O\n0.985141 0.258532 0.262462 O\n0.985141 0.241468 0.762462 O\n0.014859 0.758532 0.262462 O\n0.466012 0.009098 0.860944 O\n0.533988 0.990902 0.360944 O\n0.533988 0.509098 0.860944 O\n0.466012 0.490902 0.360944 O\n0.014213 0.003543 0.604778 O\n0.985787 0.996457 0.104778 O\n0.985787 0.503543 0.604778 O\n0.014213 0.496457 0.104778 O\n0.715084 0.244016 0.882316 O\n0.284916 0.755984 0.382316 O\n0.284916 0.744016 0.882316 O\n0.715084 0.255984 0.382316 O\n0.532517 0.252144 0.517234 O\n0.467483 0.747856 0.017234 O\n0.467483 0.752144 0.517234 O\n0.532517 0.247856 0.017234 O\n",
"nsites": 112,
"nelements": 4,
"elements": [
"Na",
"Pr",
"As",
"O"
],
"chemical_system": "As-Na-O-Pr",
"density": 4.08694672614202,
"density_atomic": 0.07064988892976255,
"volume": 1585.2820393156762,
"volume_molar": 8.523921058088265,
"formula_full": "Na24 Pr8 As16 O64",
"formula_reduced": "Na3Pr(AsO4)2",
"formula_anonymous": "AB2C3D8",
"energy": -725.7785966,
"energy_per_atom": -6.480166041071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -681.8105966,
"band_gap": 3.5708,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003745,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.907000Z",
"spacegroup": 29
}
]
}