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_gap_direct&page=12152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12150",
"results": [
{
"id": "mp-1033692",
"created_at": "2022-09-04T14:40:53.043526Z",
"structure_string": "Hf1 Mg14 Cd1 O16\n1.0\n8.753049 0.000000 0.000000\n0.000000 8.835899 0.000000\n0.000000 0.000000 4.353399\nHf Mg Cd O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Hf\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.240104 0.500000 Mg\n0.000000 0.759896 0.500000 Mg\n0.500000 0.248523 0.500000 Mg\n0.500000 0.751477 0.500000 Mg\n0.256098 0.000000 0.500000 Mg\n0.259263 0.500000 0.500000 Mg\n0.743902 0.000000 0.500000 Mg\n0.740737 0.500000 0.500000 Mg\n0.259383 0.243613 -0.000000 Mg\n0.259383 0.756387 -0.000000 Mg\n0.740617 0.243613 0.000000 Mg\n0.740617 0.756387 0.000000 Mg\n0.000000 0.000000 0.000000 Cd\n0.274147 0.000000 -0.000000 O\n0.253235 0.500000 0.000000 O\n0.725853 0.000000 0.000000 O\n0.746765 0.500000 -0.000000 O\n0.250649 0.252715 0.500000 O\n0.250649 0.747285 0.500000 O\n0.749351 0.252715 0.500000 O\n0.749351 0.747285 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.270185 0.000000 O\n0.000000 0.729815 0.000000 O\n0.500000 0.256913 0.000000 O\n0.500000 0.743087 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"Cd",
"O"
],
"chemical_system": "Cd-Hf-Mg-O",
"density": 4.375353624077048,
"density_atomic": 0.09504108869686624,
"volume": 336.69647979374554,
"volume_molar": 6.3363549834825985,
"formula_full": "Hf1 Mg14 Cd1 O16",
"formula_reduced": "HfMg14CdO16",
"formula_anonymous": "ABC14D16",
"energy": -202.67569309,
"energy_per_atom": -6.3336154090625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.68369309,
"band_gap": 0.8051000000000004,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.749000Z",
"spacegroup": 47
},
{
"id": "mp-4818",
"created_at": "2022-09-04T14:41:00.595924Z",
"structure_string": "Rb4 Sb8 S14\n1.0\n12.555683 0.000000 0.000000\n0.000000 7.285329 0.000000\n0.000000 6.894047 8.712182\nRb Sb S\n4 8 14\ndirect\n0.439565 0.141380 0.151572 Rb\n0.060435 0.141380 0.651572 Rb\n0.560435 0.858620 0.848428 Rb\n0.939565 0.858620 0.348428 Rb\n0.345647 0.332690 0.438673 Sb\n0.845647 0.667310 0.061327 Sb\n0.654353 0.667310 0.561327 Sb\n0.154353 0.332690 0.938673 Sb\n0.137242 0.598529 0.149742 Sb\n0.637242 0.401471 0.350258 Sb\n0.862758 0.401471 0.850258 Sb\n0.362758 0.598529 0.649742 Sb\n0.267400 0.188233 0.834849 S\n0.032574 0.615738 0.720167 S\n0.532574 0.384262 0.779833 S\n0.967426 0.384262 0.279833 S\n0.000000 0.000000 0.000000 S\n0.500000 0.000000 0.500000 S\n0.202563 0.677233 0.321368 S\n0.702563 0.322767 0.178632 S\n0.797437 0.322767 0.678632 S\n0.297437 0.677233 0.821368 S\n0.232600 0.188233 0.334849 S\n0.732600 0.811767 0.165151 S\n0.767400 0.811767 0.665151 S\n0.467426 0.615738 0.220167 S\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Rb",
"Sb",
"S"
],
"chemical_system": "Rb-S-Sb",
"density": 3.6774197331872163,
"density_atomic": 0.03262547905394565,
"volume": 796.9231641628759,
"volume_molar": 18.4583979595901,
"formula_full": "Rb4 Sb8 S14",
"formula_reduced": "Rb2Sb4S7",
"formula_anonymous": "A2B4C7",
"energy": -115.99190327,
"energy_per_atom": -4.461227048846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.94990327,
"band_gap": 1.2221000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010111,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.640000Z",
"spacegroup": 14
},
{
"id": "mp-771962",
"created_at": "2022-09-04T14:40:43.682914Z",
"structure_string": "Li4 Nb4 Cr4 O16\n1.0\n6.308244 0.000000 0.000000\n0.000000 6.308244 0.000000\n0.000000 0.000000 8.464722\nLi Nb Cr O\n4 4 4 16\ndirect\n0.000000 0.231715 0.000000 Li\n0.000000 0.768285 0.500000 Li\n0.231715 0.000000 0.250000 Li\n0.768285 0.000000 0.750000 Li\n0.249495 0.249495 0.625000 Nb\n0.249495 0.750505 0.875000 Nb\n0.750505 0.249495 0.375000 Nb\n0.750505 0.750505 0.125000 Nb\n0.242395 0.500000 0.250000 Cr\n0.500000 0.242395 0.000000 Cr\n0.500000 0.757605 0.500000 Cr\n0.757605 0.500000 0.750000 Cr\n0.997339 0.251814 0.253463 O\n0.997339 0.748186 0.246537 O\n0.251814 0.997339 0.996537 O\n0.251814 0.002661 0.503463 O\n0.254159 0.503660 0.006902 O\n0.254159 0.496340 0.493098 O\n0.503660 0.254159 0.243098 O\n0.503660 0.745841 0.256902 O\n0.496340 0.254159 0.756902 O\n0.496340 0.745841 0.743098 O\n0.745841 0.496340 0.506902 O\n0.745841 0.503660 0.993098 O\n0.748186 0.997339 0.003463 O\n0.748186 0.002661 0.496537 O\n0.002661 0.251814 0.746537 O\n0.002661 0.748186 0.753463 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Nb-O",
"density": 4.256116705721287,
"density_atomic": 0.08312436970380713,
"volume": 336.8446593913552,
"volume_molar": 7.2447355468178465,
"formula_full": "Li4 Nb4 Cr4 O16",
"formula_reduced": "LiNbCrO4",
"formula_anonymous": "ABCD4",
"energy": -238.01488647,
"energy_per_atom": -8.500531659642856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.02688647,
"band_gap": 1.0406,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0055275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.482000Z",
"spacegroup": 95
},
{
"id": "mp-1213905",
"created_at": "2022-09-04T14:40:54.576683Z",
"structure_string": "Cs12 La4 Br24\n1.0\n8.892694 0.000000 0.000000\n0.000000 14.269478 0.000000\n0.000000 4.599112 14.256169\nCs La Br\n12 4 24\ndirect\n0.434727 0.734362 0.315358 Cs\n0.565273 0.265638 0.684642 Cs\n0.934727 0.765638 0.684642 Cs\n0.065273 0.234362 0.315358 Cs\n0.965425 0.641106 0.097922 Cs\n0.034575 0.358894 0.902078 Cs\n0.465425 0.858894 0.902078 Cs\n0.534575 0.141106 0.097922 Cs\n0.932905 0.887237 0.320776 Cs\n0.067095 0.112763 0.679224 Cs\n0.432905 0.612763 0.679224 Cs\n0.567095 0.387237 0.320776 Cs\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 La\n0.499264 0.627890 0.119217 Br\n0.500736 0.372110 0.880783 Br\n0.999264 0.872110 0.880783 Br\n0.000736 0.127890 0.119217 Br\n0.296026 0.994542 0.346957 Br\n0.703974 0.005458 0.653043 Br\n0.796026 0.505458 0.653043 Br\n0.203974 0.494542 0.346957 Br\n0.789590 0.605201 0.349799 Br\n0.210410 0.394799 0.650201 Br\n0.289590 0.894799 0.650201 Br\n0.710410 0.105201 0.349799 Br\n0.639304 0.810892 0.500050 Br\n0.360696 0.189108 0.499950 Br\n0.139304 0.689108 0.499950 Br\n0.860696 0.310892 0.500050 Br\n0.181904 0.849591 0.133417 Br\n0.818096 0.150409 0.866583 Br\n0.681904 0.650409 0.866583 Br\n0.318096 0.349591 0.133417 Br\n0.723045 0.903197 0.099239 Br\n0.276955 0.096803 0.900761 Br\n0.223045 0.596803 0.900761 Br\n0.776955 0.403197 0.099239 Br\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"La",
"Br"
],
"chemical_system": "Br-Cs-La",
"density": 3.73426677638449,
"density_atomic": 0.022111373551012167,
"volume": 1809.0237545721789,
"volume_molar": 27.235489220543386,
"formula_full": "Cs12 La4 Br24",
"formula_reduced": "Cs3LaBr6",
"formula_anonymous": "AB3C6",
"energy": -159.77370247,
"energy_per_atom": -3.99434256175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.95770247,
"band_gap": 3.9286,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002388,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.455000Z",
"spacegroup": 14
},
{
"id": "mp-1232090",
"created_at": "2022-09-04T14:40:57.194132Z",
"structure_string": "Sm16 Mg8 S32\n1.0\n7.727781 0.000000 0.000000\n0.000000 12.919936 0.000000\n0.000000 0.000000 12.949514\nSm Mg S\n16 8 32\ndirect\n0.884815 0.109440 0.684668 Sm\n0.115185 0.890560 0.184668 Sm\n0.884815 0.390560 0.184668 Sm\n0.115185 0.609440 0.684668 Sm\n0.383208 0.127075 0.326114 Sm\n0.616792 0.872925 0.826114 Sm\n0.383208 0.372925 0.826114 Sm\n0.616792 0.627075 0.326114 Sm\n0.630133 0.134243 0.993591 Sm\n0.369867 0.865757 0.493591 Sm\n0.630133 0.365757 0.493591 Sm\n0.369867 0.634243 0.993591 Sm\n0.130018 0.134919 0.992661 Sm\n0.869982 0.865081 0.492661 Sm\n0.130018 0.365081 0.492661 Sm\n0.869982 0.634919 0.992661 Sm\n0.384369 0.111080 0.692452 Mg\n0.615631 0.888920 0.192452 Mg\n0.384369 0.388920 0.192452 Mg\n0.615631 0.611080 0.692452 Mg\n0.879653 0.125802 0.320573 Mg\n0.120347 0.874198 0.820573 Mg\n0.879653 0.374198 0.820573 Mg\n0.120347 0.625802 0.320573 Mg\n0.879984 0.011925 0.878739 S\n0.120016 0.988075 0.378739 S\n0.879984 0.488075 0.378739 S\n0.120016 0.511925 0.878739 S\n0.380198 0.030059 0.129433 S\n0.619802 0.969941 0.629433 S\n0.380198 0.469941 0.629433 S\n0.619802 0.530059 0.129433 S\n0.372381 0.023755 0.868199 S\n0.627619 0.976245 0.368199 S\n0.372381 0.476245 0.368199 S\n0.627619 0.523755 0.868199 S\n0.873611 0.044779 0.138714 S\n0.126389 0.955221 0.638714 S\n0.873611 0.455221 0.638714 S\n0.126389 0.544779 0.138714 S\n0.880445 0.210828 0.497913 S\n0.119555 0.789172 0.997913 S\n0.880445 0.289172 0.997913 S\n0.119555 0.710828 0.497913 S\n0.380939 0.211351 0.522333 S\n0.619061 0.788649 0.022333 S\n0.380939 0.288649 0.022333 S\n0.619061 0.711351 0.522333 S\n0.130661 0.232932 0.774775 S\n0.869339 0.767068 0.274775 S\n0.130661 0.267068 0.274775 S\n0.869339 0.732932 0.774775 S\n0.633136 0.231466 0.776834 S\n0.366864 0.768534 0.276834 S\n0.633136 0.268534 0.276834 S\n0.366864 0.731466 0.776834 S\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"S"
],
"chemical_system": "Mg-S-Sm",
"density": 4.657381292177351,
"density_atomic": 0.04331311207501393,
"volume": 1292.9110220252394,
"volume_molar": 13.903736008556162,
"formula_full": "Sm16 Mg8 S32",
"formula_reduced": "Sm2MgS4",
"formula_anonymous": "AB2C4",
"energy": -340.35290331,
"energy_per_atom": -6.07773041625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.25690331,
"band_gap": 1.3820999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0119812,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.722000Z",
"spacegroup": 29
},
{
"id": "mp-26002",
"created_at": "2022-09-04T14:41:03.622806Z",
"structure_string": "Ni4 P12 O36\n1.0\n8.428853 0.000000 0.000000\n0.000000 8.567145 0.000000\n0.000000 0.000000 8.747659\nNi P O\n4 12 36\ndirect\n0.364015 0.640090 0.851729 Ni\n0.135985 0.359910 0.351729 Ni\n0.864015 0.859910 0.148271 Ni\n0.635985 0.140090 0.648271 Ni\n0.177977 0.989970 0.303990 P\n0.207417 0.305374 0.944398 P\n0.292583 0.694626 0.444398 P\n0.322023 0.010030 0.803990 P\n0.532128 0.678974 0.191660 P\n0.677977 0.510030 0.696010 P\n0.707417 0.194626 0.055602 P\n0.792583 0.805374 0.555602 P\n0.822023 0.489970 0.196010 P\n0.967872 0.321026 0.691660 P\n0.032128 0.821026 0.808340 P\n0.467872 0.178974 0.308340 P\n0.131687 0.687945 0.868994 O\n0.456822 0.725419 0.352999 O\n0.406772 0.872147 0.872246 O\n0.403577 0.624954 0.085507 O\n0.543178 0.225419 0.147001 O\n0.593228 0.372147 0.627754 O\n0.596423 0.124954 0.414493 O\n0.600486 0.592288 0.828189 O\n0.631687 0.812055 0.131006 O\n0.644381 0.537072 0.246700 O\n0.667141 0.160433 0.893163 O\n0.686115 0.912677 0.645662 O\n0.713310 0.633889 0.561750 O\n0.786690 0.366111 0.061750 O\n0.813885 0.087323 0.145662 O\n0.832859 0.839567 0.393163 O\n0.855619 0.462928 0.746700 O\n0.868313 0.187945 0.631006 O\n0.899514 0.407712 0.328189 O\n0.903577 0.875046 0.914493 O\n0.906772 0.627853 0.127754 O\n0.956822 0.774581 0.647001 O\n0.043178 0.274581 0.852999 O\n0.368313 0.312055 0.368994 O\n0.096423 0.375046 0.585507 O\n0.100486 0.907712 0.171811 O\n0.399514 0.092288 0.671811 O\n0.144381 0.962928 0.753300 O\n0.167141 0.339567 0.106837 O\n0.186115 0.587323 0.354338 O\n0.213310 0.866111 0.438250 O\n0.286690 0.133889 0.938250 O\n0.313885 0.412677 0.854338 O\n0.332859 0.660433 0.606837 O\n0.355619 0.037072 0.253300 O\n0.093228 0.127853 0.372246 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P",
"density": 3.1083557583018475,
"density_atomic": 0.08232029182484774,
"volume": 631.6790046206348,
"volume_molar": 7.315499771081064,
"formula_full": "Ni4 P12 O36",
"formula_reduced": "Ni(PO3)3",
"formula_anonymous": "AB3C9",
"energy": -382.77699482,
"energy_per_atom": -7.36109605423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.88099482,
"band_gap": 0.4438999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.999956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.219000Z",
"spacegroup": 19
},
{
"id": "mp-540356",
"created_at": "2022-09-04T14:40:56.754958Z",
"structure_string": "Li2 Fe2 P8 O24\n1.0\n6.085825 8.519480 0.000000\n-6.085825 8.519480 0.000000\n0.000000 0.881105 5.149241\nLi Fe P O\n2 2 8 24\ndirect\n0.423650 0.423650 0.577047 Li\n0.576350 0.576350 0.422953 Li\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.215605 0.632190 0.176693 P\n0.058162 0.300780 0.534931 P\n0.699220 0.941838 0.465069 P\n0.367810 0.784395 0.823307 P\n0.784395 0.367810 0.823307 P\n0.300780 0.058162 0.534931 P\n0.632190 0.215605 0.176693 P\n0.941838 0.699220 0.465069 P\n0.089862 0.710589 0.373793 O\n0.335321 0.560569 0.321045 O\n0.167530 0.551728 0.012171 O\n0.289411 0.910138 0.626207 O\n0.145982 0.145982 0.608885 O\n0.448272 0.832470 0.987829 O\n0.764485 0.235515 0.000000 O\n0.668611 0.926689 0.754867 O\n0.331389 0.073311 0.245133 O\n0.854018 0.854018 0.391115 O\n0.910138 0.289411 0.626207 O\n0.073311 0.331389 0.245133 O\n0.664679 0.439431 0.678955 O\n0.926689 0.668611 0.754867 O\n0.907235 0.607443 0.304846 O\n0.439431 0.664679 0.678955 O\n0.092765 0.392557 0.695154 O\n0.832470 0.448272 0.987829 O\n0.551728 0.167530 0.012171 O\n0.392557 0.092765 0.695154 O\n0.710589 0.089862 0.373793 O\n0.560569 0.335321 0.321045 O\n0.235515 0.764485 0.000000 O\n0.607443 0.907235 0.304846 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.355258848718993,
"density_atomic": 0.06742124048825582,
"volume": 533.9563576595848,
"volume_molar": 8.932112070897011,
"formula_full": "Li2 Fe2 P8 O24",
"formula_reduced": "LiFe(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -273.37029149,
"energy_per_atom": -7.593619208055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.37029149,
"band_gap": 2.502,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9991531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.703000Z",
"spacegroup": 12
},
{
"id": "mp-1229253",
"created_at": "2022-09-04T14:40:43.718968Z",
"structure_string": "Ca2 Ce8 Si6 O26\n1.0\n4.852150 -8.404170 0.000000\n4.852150 8.404170 0.000000\n0.000000 0.000000 7.102947\nCa Ce Si O\n2 8 6 26\ndirect\n0.333333 0.666667 0.496990 Ca\n0.666667 0.333333 0.996990 Ca\n0.666667 0.333333 0.501502 Ce\n0.333333 0.666667 0.001502 Ce\n0.760141 0.764713 0.250111 Ce\n0.004572 0.239859 0.250111 Ce\n0.235287 0.995428 0.250111 Ce\n0.239859 0.235287 0.750111 Ce\n0.995428 0.760141 0.750111 Ce\n0.764713 0.004572 0.750111 Ce\n0.971987 0.600951 0.248803 Si\n0.628965 0.028013 0.248803 Si\n0.399049 0.371035 0.248803 Si\n0.028013 0.399049 0.748803 Si\n0.371035 0.971987 0.748803 Si\n0.600951 0.628965 0.748803 Si\n0.164518 0.676687 0.249157 O\n0.512169 0.835482 0.249157 O\n0.323313 0.487831 0.249157 O\n0.835482 0.323313 0.749157 O\n0.487831 0.164518 0.749157 O\n0.676687 0.512169 0.749157 O\n0.909918 0.658338 0.434027 O\n0.748420 0.090082 0.434027 O\n0.341662 0.251580 0.434027 O\n0.090082 0.341662 0.934027 O\n0.251580 0.909918 0.934027 O\n0.658338 0.748420 0.934027 O\n0.085992 0.334832 0.567544 O\n0.248840 0.914008 0.567544 O\n0.665168 0.751160 0.567544 O\n0.914008 0.665168 0.067544 O\n0.751160 0.085992 0.067544 O\n0.334832 0.248840 0.067544 O\n0.000000 0.000000 0.252687 O\n0.000000 0.000000 0.752687 O\n0.873198 0.405455 0.249794 O\n0.532257 0.126802 0.249794 O\n0.594545 0.467743 0.249794 O\n0.126802 0.594545 0.749794 O\n0.467743 0.873198 0.749794 O\n0.405455 0.532257 0.749794 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Ca",
"Ce",
"Si",
"O"
],
"chemical_system": "Ca-Ce-O-Si",
"density": 5.118363597954227,
"density_atomic": 0.07250228157912479,
"volume": 579.2921144717857,
"volume_molar": 8.306139653588396,
"formula_full": "Ca2 Ce8 Si6 O26",
"formula_reduced": "CaCe4Si3O13",
"formula_anonymous": "AB3C4D13",
"energy": -365.20436991,
"energy_per_atom": -8.695342140714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.34236991,
"band_gap": 0.1608,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.857000Z",
"spacegroup": 173
},
{
"id": "mp-29731",
"created_at": "2022-09-04T14:40:56.757168Z",
"structure_string": "Ho2 Cl2 O2\n1.0\n3.887130 0.000000 0.000000\n0.000000 3.887130 0.000000\n0.000000 0.000000 6.723240\nHo Cl O\n2 2 2\ndirect\n0.000000 0.500000 0.834065 Ho\n0.500000 0.000000 0.165935 Ho\n0.500000 0.000000 0.629028 Cl\n0.000000 0.500000 0.370972 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Ho",
"Cl",
"O"
],
"chemical_system": "Cl-Ho-O",
"density": 7.073997853397542,
"density_atomic": 0.059062864387442356,
"volume": 101.58667484599154,
"volume_molar": 10.196154254381872,
"formula_full": "Ho2 Cl2 O2",
"formula_reduced": "HoClO",
"formula_anonymous": "ABC",
"energy": -43.83650505999999,
"energy_per_atom": -7.3060841766666655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.23450506,
"band_gap": 5.1804,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.492000Z",
"spacegroup": 129
},
{
"id": "mp-773514",
"created_at": "2022-09-04T14:40:43.695961Z",
"structure_string": "Li8 Co4 O12\n1.0\n3.290481 0.000000 0.000000\n0.000000 8.204106 0.000000\n0.000000 0.000000 9.696948\nLi Co O\n8 4 12\ndirect\n0.500000 0.407759 0.110031 Li\n0.000000 0.144370 0.204172 Li\n0.500000 0.644370 0.295828 Li\n0.000000 0.907759 0.389969 Li\n0.000000 0.092241 0.610031 Li\n0.500000 0.355630 0.704172 Li\n0.000000 0.855630 0.795828 Li\n0.500000 0.592241 0.889969 Li\n0.500000 0.867840 0.098641 Co\n0.000000 0.367840 0.401359 Co\n0.000000 0.632160 0.598641 Co\n0.500000 0.132160 0.901359 Co\n0.500000 0.098276 0.090528 O\n0.500000 0.659169 0.085204 O\n0.000000 0.382074 0.223111 O\n0.500000 0.882074 0.276889 O\n0.000000 0.159169 0.414796 O\n0.000000 0.598276 0.409472 O\n0.000000 0.401724 0.590528 O\n0.000000 0.840831 0.585204 O\n0.500000 0.117926 0.723111 O\n0.000000 0.617926 0.776889 O\n0.500000 0.340831 0.914796 O\n0.500000 0.901724 0.909472 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.0654798119253726,
"density_atomic": 0.09168230524801936,
"volume": 261.77352254696365,
"volume_molar": 6.568487500078537,
"formula_full": "Li8 Co4 O12",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
"energy": -142.27540192,
"energy_per_atom": -5.928141746666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.47940192000002,
"band_gap": 0.8906000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0006253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.612000Z",
"spacegroup": 58
},
{
"id": "mp-1223311",
"created_at": "2022-09-04T14:41:00.591882Z",
"structure_string": "K1 Rb1 Cl2\n1.0\n7.695721 -2.312493 0.000000\n7.695721 2.312493 0.000000\n7.000838 0.000000 3.944618\nK Rb Cl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Rb\n0.253953 0.253953 0.253953 Cl\n0.746047 0.746047 0.746047 Cl\n",
"nsites": 4,
"nelements": 3,
"elements": [
"K",
"Rb",
"Cl"
],
"chemical_system": "Cl-K-Rb",
"density": 2.311900756718781,
"density_atomic": 0.028490187162101117,
"volume": 140.39921806203412,
"volume_molar": 21.1375963440876,
"formula_full": "K1 Rb1 Cl2",
"formula_reduced": "KRbCl2",
"formula_anonymous": "ABC2",
"energy": -14.78228159,
"energy_per_atom": -3.6955703975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.55428159,
"band_gap": 4.9089,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007934,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.139000Z",
"spacegroup": 166
},
{
"id": "mp-1205315",
"created_at": "2022-09-04T14:40:53.071999Z",
"structure_string": "Li2 Bi2 O4\n1.0\n3.492407 0.000000 0.000000\n0.000000 3.492407 0.000000\n0.000000 0.000000 9.514622\nLi Bi O\n2 2 4\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.814646 Bi\n0.000000 0.500000 0.185354 Bi\n0.500000 0.000000 0.596852 O\n0.000000 0.500000 0.403148 O\n0.000000 0.500000 0.828327 O\n0.500000 0.000000 0.171673 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Li",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 7.0949569965223915,
"density_atomic": 0.06893642346847113,
"volume": 116.04895637875515,
"volume_molar": 8.735789379549542,
"formula_full": "Li2 Bi2 O4",
"formula_reduced": "LiBiO2",
"formula_anonymous": "ABC2",
"energy": -45.78315015,
"energy_per_atom": -5.72289376875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.03515015,
"band_gap": 0.7669999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007772,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.508000Z",
"spacegroup": 129
}
]
}