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=formula_reduced&page=10373",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_reduced&page=10371",
"results": [
{
"id": "mp-36890",
"created_at": "2022-09-04T14:39:21.040615Z",
"structure_string": "Ta1 Bi3 O7\n1.0\n3.769279 0.000000 0.000000\n1.847361 3.463567 0.000000\n1.866950 1.137757 12.695351\nTa Bi O\n1 3 7\ndirect\n0.450807 0.540898 0.505927 Ta\n0.004716 0.946278 0.015493 Bi\n0.757251 0.715012 0.737685 Bi\n0.253122 0.186695 0.275069 Bi\n0.474640 0.355561 0.659489 O\n0.198603 0.111035 0.469487 O\n0.086739 0.970586 0.824747 O\n0.949443 0.873837 0.198287 O\n0.847363 0.725904 0.545480 O\n0.559205 0.503587 0.353468 O\n0.327811 0.289107 0.031367 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 9.216286931406337,
"density_atomic": 0.06636912536829981,
"volume": 165.73971615503586,
"volume_molar": 9.073708183709746,
"formula_full": "Ta1 Bi3 O7",
"formula_reduced": "TaBi3O7",
"formula_anonymous": "AB3C7",
"energy": -80.96594661,
"energy_per_atom": -7.360540600909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.15694661,
"band_gap": 1.8963,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.117000Z",
"spacegroup": 1
},
{
"id": "mp-37030",
"created_at": "2022-09-04T14:44:27.117030Z",
"structure_string": "Ta1 Bi3 O7\n1.0\n1.885307 3.454258 0.000000\n-1.885307 3.454258 0.000000\n0.000000 2.321943 12.692718\nTa Bi O\n1 3 7\ndirect\n0.452847 0.452847 0.505708 Ta\n0.995446 0.995446 0.014534 Bi\n0.750351 0.750351 0.737684 Bi\n0.245456 0.245456 0.274390 Bi\n0.466994 0.466994 0.659807 O\n0.184644 0.184644 0.469713 O\n0.076393 0.076393 0.824506 O\n0.939728 0.939728 0.197466 O\n0.838213 0.838213 0.545435 O\n0.546691 0.546691 0.353195 O\n0.316435 0.316435 0.030188 O\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 9.239768685445387,
"density_atomic": 0.06653822421355977,
"volume": 165.31850872206354,
"volume_molar": 9.050648452341404,
"formula_full": "Ta1 Bi3 O7",
"formula_reduced": "TaBi3O7",
"formula_anonymous": "AB3C7",
"energy": -80.96477789,
"energy_per_atom": -7.3604343536363634,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.15577789,
"band_gap": 1.9575,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0094472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.787000Z",
"spacegroup": 8
},
{
"id": "mp-554207",
"created_at": "2022-09-04T14:48:15.955086Z",
"structure_string": "Ta4 Bi16 Br4 O32\n1.0\n5.546443 0.000000 0.000000\n0.000000 5.610405 0.000000\n0.000000 0.000000 29.899810\nTa Bi Br O\n4 16 4 32\ndirect\n0.500000 0.516036 0.250000 Ta\n0.500000 0.483964 0.750000 Ta\n0.000000 0.016036 0.250000 Ta\n0.000000 0.983964 0.750000 Ta\n0.524890 0.056453 0.658852 Bi\n0.991710 0.011506 0.927591 Bi\n0.024890 0.443547 0.341148 Bi\n0.524890 0.943547 0.158852 Bi\n0.024890 0.556453 0.841148 Bi\n0.008290 0.011506 0.572409 Bi\n0.491710 0.488494 0.072409 Bi\n0.475110 0.056453 0.841148 Bi\n0.508290 0.511506 0.927591 Bi\n0.975110 0.556453 0.658852 Bi\n0.008290 0.988494 0.072409 Bi\n0.475110 0.943547 0.341148 Bi\n0.975110 0.443547 0.158852 Bi\n0.508290 0.488494 0.427591 Bi\n0.491710 0.511506 0.572409 Bi\n0.991710 0.988494 0.427591 Bi\n0.000000 0.500000 0.500000 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.000000 0.000000 Br\n0.500000 0.000000 0.500000 Br\n0.256894 0.257841 0.609739 O\n0.904164 0.932037 0.686247 O\n0.749327 0.752430 0.608281 O\n0.747433 0.202435 0.764671 O\n0.243106 0.757841 0.609739 O\n0.595836 0.432037 0.686247 O\n0.756894 0.242159 0.390261 O\n0.749327 0.247570 0.108281 O\n0.095836 0.932037 0.813753 O\n0.750673 0.252430 0.608281 O\n0.752567 0.702435 0.764671 O\n0.252567 0.202435 0.735329 O\n0.247433 0.702435 0.735329 O\n0.743106 0.257841 0.890261 O\n0.747433 0.797565 0.264671 O\n0.750673 0.747570 0.108281 O\n0.249327 0.747570 0.391719 O\n0.243106 0.242159 0.109739 O\n0.252567 0.797565 0.235329 O\n0.404164 0.567963 0.313753 O\n0.404164 0.432037 0.813753 O\n0.095836 0.067963 0.313753 O\n0.249327 0.252430 0.891719 O\n0.595836 0.567963 0.186247 O\n0.256894 0.742159 0.109739 O\n0.904164 0.067963 0.186247 O\n0.247433 0.297565 0.235329 O\n0.756894 0.757841 0.890261 O\n0.250673 0.247570 0.391719 O\n0.743106 0.742159 0.390261 O\n0.250673 0.752430 0.891719 O\n0.752567 0.297565 0.264671 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ta",
"Bi",
"Br",
"O"
],
"chemical_system": "Bi-Br-O-Ta",
"density": 8.74351310052271,
"density_atomic": 0.06018812736542818,
"volume": 930.4160546481161,
"volume_molar": 10.005529368669299,
"formula_full": "Ta4 Bi16 Br4 O32",
"formula_reduced": "TaBi4BrO8",
"formula_anonymous": "ABC4D8",
"energy": -392.02091943,
"energy_per_atom": -7.00037356125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -367.90091943,
"band_gap": 1.3445999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:54.808000Z",
"spacegroup": 60
},
{
"id": "mp-23602",
"created_at": "2022-09-04T14:45:56.279992Z",
"structure_string": "Ta4 Bi16 Cl4 O32\n1.0\n5.524366 0.000000 0.000000\n0.000000 5.589794 0.000000\n0.000000 0.000000 29.425674\nTa Bi Cl O\n4 16 4 32\ndirect\n0.000000 0.988638 0.750000 Ta\n0.500000 0.488638 0.750000 Ta\n0.000000 0.011362 0.250000 Ta\n0.500000 0.511362 0.250000 Ta\n0.489652 0.477269 0.068733 Bi\n0.476806 0.063424 0.842843 Bi\n0.976806 0.563424 0.657157 Bi\n0.476806 0.936576 0.342843 Bi\n0.976806 0.436576 0.157157 Bi\n0.510348 0.522731 0.931267 Bi\n0.010348 0.022731 0.568733 Bi\n0.510348 0.477269 0.431267 Bi\n0.023194 0.436576 0.342843 Bi\n0.523194 0.063424 0.657157 Bi\n0.023194 0.563424 0.842843 Bi\n0.523194 0.936576 0.157157 Bi\n0.989652 0.022731 0.931267 Bi\n0.489652 0.522731 0.568733 Bi\n0.989652 0.977269 0.431267 Bi\n0.010348 0.977269 0.068733 Bi\n0.500000 0.000000 0.500000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n0.000000 0.500000 0.000000 Cl\n0.246460 0.290919 0.234913 O\n0.746460 0.209081 0.765087 O\n0.246460 0.709081 0.734913 O\n0.746460 0.790919 0.265087 O\n0.753540 0.290919 0.265087 O\n0.253540 0.209081 0.734913 O\n0.753540 0.709081 0.765087 O\n0.253540 0.790919 0.234913 O\n0.399814 0.561461 0.314711 O\n0.899814 0.938539 0.685289 O\n0.399814 0.438539 0.814711 O\n0.899814 0.061461 0.185289 O\n0.600186 0.561461 0.185289 O\n0.100186 0.938539 0.814711 O\n0.600186 0.438539 0.685289 O\n0.100186 0.061461 0.314711 O\n0.747192 0.237820 0.105530 O\n0.247192 0.262180 0.894470 O\n0.747192 0.762180 0.605530 O\n0.247192 0.737820 0.394470 O\n0.244180 0.230911 0.106821 O\n0.744180 0.269089 0.893179 O\n0.244180 0.769089 0.606821 O\n0.744180 0.730911 0.393179 O\n0.755820 0.230911 0.393179 O\n0.255820 0.269089 0.606821 O\n0.755820 0.769089 0.893179 O\n0.255820 0.730911 0.106821 O\n0.252808 0.237820 0.394470 O\n0.752808 0.262180 0.605530 O\n0.252808 0.762180 0.894470 O\n0.752808 0.737820 0.105530 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ta",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Ta",
"density": 8.627864882213949,
"density_atomic": 0.06162875024940101,
"volume": 908.6668117295512,
"volume_molar": 9.771641864599601,
"formula_full": "Ta4 Bi16 Cl4 O32",
"formula_reduced": "TaBi4ClO8",
"formula_anonymous": "ABC4D8",
"energy": -394.49521886,
"energy_per_atom": -7.044557479642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.05521886,
"band_gap": 1.3395,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.780000Z",
"spacegroup": 60
},
{
"id": "mp-558314",
"created_at": "2022-09-04T14:46:53.113140Z",
"structure_string": "Ta1 Bi4 Cl1 O8\n1.0\n3.907064 0.000000 0.000000\n0.000000 3.907064 0.000000\n0.000000 0.000000 14.317355\nTa Bi Cl O\n1 4 1 8\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.183181 Bi\n0.500000 0.500000 0.816819 Bi\n0.000000 0.000000 0.639961 Bi\n0.000000 0.000000 0.360039 Bi\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.141412 O\n0.000000 0.500000 0.283650 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.283650 O\n0.000000 0.500000 0.716350 O\n0.500000 0.000000 0.716350 O\n0.000000 0.000000 0.858588 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ta",
"Bi",
"Cl",
"O"
],
"chemical_system": "Bi-Cl-O-Ta",
"density": 8.967763902642666,
"density_atomic": 0.06405664546171479,
"volume": 218.55655879400496,
"volume_molar": 9.401274007705098,
"formula_full": "Ta1 Bi4 Cl1 O8",
"formula_reduced": "TaBi4ClO8",
"formula_anonymous": "ABC4D8",
"energy": -97.64634985,
"energy_per_atom": -6.974739274999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.53634985,
"band_gap": 1.0065999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004254,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.037000Z",
"spacegroup": 123
},
{
"id": "mp-560261",
"created_at": "2022-09-04T14:47:24.557586Z",
"structure_string": "Ta4 Bi4 O16\n1.0\n5.617724 0.000000 0.000000\n-0.458256 7.784997 0.000000\n0.000259 -1.639128 7.665617\nTa Bi O\n4 4 16\ndirect\n0.743829 0.827527 0.190954 Ta\n0.276879 0.156654 0.308340 Ta\n0.723121 0.843346 0.691660 Ta\n0.256171 0.172473 0.809046 Ta\n0.267994 0.618233 0.380452 Bi\n0.207992 0.665913 0.884986 Bi\n0.732006 0.381767 0.619548 Bi\n0.792008 0.334087 0.115014 Bi\n0.578262 0.050632 0.223867 O\n0.490260 0.607828 0.678844 O\n0.043550 0.345694 0.359563 O\n0.653319 0.819429 0.446521 O\n0.346681 0.180571 0.553479 O\n0.803628 0.830605 0.949719 O\n0.058905 0.389370 0.825646 O\n0.542038 0.327773 0.865785 O\n0.421738 0.949368 0.776133 O\n0.940111 0.043820 0.715371 O\n0.509740 0.392172 0.321156 O\n0.196372 0.169395 0.050281 O\n0.941095 0.610630 0.174354 O\n0.059889 0.956180 0.284629 O\n0.956450 0.654306 0.640437 O\n0.457962 0.672227 0.134215 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 8.993486112766494,
"density_atomic": 0.07158883205280335,
"volume": 335.247821647625,
"volume_molar": 8.412123214355722,
"formula_full": "Ta4 Bi4 O16",
"formula_reduced": "TaBiO4",
"formula_anonymous": "ABC4",
"energy": -207.03741021,
"energy_per_atom": -8.626558758749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.04541021,
"band_gap": 2.9018,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002541,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.701000Z",
"spacegroup": 2
},
{
"id": "mp-30900",
"created_at": "2022-09-04T14:48:26.616739Z",
"structure_string": "Ta4 Bi4 O16\n1.0\n5.050252 0.000000 0.000000\n0.000000 5.737323 0.000000\n0.000000 0.000000 11.888603\nTa Bi O\n4 4 16\ndirect\n0.750000 0.864039 0.250000 Ta\n0.750000 0.635961 0.750000 Ta\n0.250000 0.135961 0.750000 Ta\n0.250000 0.364039 0.250000 Ta\n0.219458 0.750000 0.500000 Bi\n0.280542 0.750000 0.000000 Bi\n0.780542 0.250000 0.500000 Bi\n0.719458 0.250000 0.000000 Bi\n0.090974 0.083436 0.597667 O\n0.090974 0.416564 0.402333 O\n0.409026 0.083436 0.902333 O\n0.409026 0.416564 0.097667 O\n0.909026 0.916564 0.402333 O\n0.909026 0.583436 0.597667 O\n0.590974 0.916564 0.097667 O\n0.590974 0.583436 0.902333 O\n0.505836 0.145509 0.303797 O\n0.505836 0.354491 0.696203 O\n0.994164 0.145509 0.196203 O\n0.994164 0.354491 0.803797 O\n0.494164 0.854491 0.696203 O\n0.494164 0.645509 0.303797 O\n0.005836 0.854491 0.803797 O\n0.005836 0.645509 0.196203 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 8.752676121893009,
"density_atomic": 0.06967196624825096,
"volume": 344.47140352670175,
"volume_molar": 8.643563665968994,
"formula_full": "Ta4 Bi4 O16",
"formula_reduced": "TaBiO4",
"formula_anonymous": "ABC4",
"energy": -206.90160936,
"energy_per_atom": -8.620900390000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.90960936,
"band_gap": 2.9755000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:18.257000Z",
"spacegroup": 52
},
{
"id": "mp-1042409",
"created_at": "2022-09-04T14:44:16.593684Z",
"structure_string": "Ta8 Bi8 O40\n1.0\n6.163462 0.000000 0.000000\n0.000000 11.909748 0.000000\n0.000000 0.000000 16.072634\nTa Bi O\n8 8 40\ndirect\n0.979600 0.397781 0.615738 Ta\n0.520400 0.897781 0.384263 Ta\n0.020400 0.602219 0.384263 Ta\n0.479600 0.102219 0.615738 Ta\n0.020400 0.102219 0.115737 Ta\n0.979600 0.897781 0.884262 Ta\n0.520400 0.397781 0.115737 Ta\n0.479600 0.602219 0.884262 Ta\n0.919698 0.817944 0.206370 Bi\n0.080302 0.182056 0.793630 Bi\n0.580302 0.317944 0.793630 Bi\n0.080302 0.682056 0.706370 Bi\n0.419698 0.182056 0.293630 Bi\n0.419698 0.682056 0.206370 Bi\n0.580302 0.817944 0.706370 Bi\n0.919698 0.317944 0.293630 Bi\n0.877361 0.293476 0.703806 O\n0.259690 0.044355 0.068964 O\n0.240310 0.544355 0.931036 O\n0.225444 0.799400 0.145104 O\n0.274556 0.299400 0.854896 O\n0.877361 0.793476 0.796194 O\n0.274556 0.799400 0.645104 O\n0.622639 0.793476 0.296194 O\n0.259690 0.544355 0.431036 O\n0.122639 0.706524 0.296194 O\n0.622639 0.293476 0.203806 O\n0.636814 0.177285 0.538247 O\n0.759690 0.955645 0.431036 O\n0.774556 0.700600 0.645104 O\n0.154768 0.012867 0.831032 O\n0.759690 0.455645 0.068964 O\n0.122639 0.206524 0.203806 O\n0.725444 0.200600 0.354896 O\n0.136814 0.822715 0.961753 O\n0.240310 0.044355 0.568964 O\n0.363186 0.822715 0.461753 O\n0.845232 0.987133 0.168968 O\n0.774556 0.200600 0.854896 O\n0.654768 0.987133 0.668968 O\n0.363186 0.322715 0.038247 O\n0.136814 0.322715 0.538247 O\n0.740310 0.455645 0.568964 O\n0.740310 0.955645 0.931036 O\n0.654768 0.487133 0.831032 O\n0.863186 0.677285 0.461753 O\n0.863186 0.177285 0.038247 O\n0.636814 0.677285 0.961753 O\n0.845232 0.487133 0.331032 O\n0.725444 0.700600 0.145104 O\n0.225444 0.299400 0.354896 O\n0.154768 0.512867 0.668968 O\n0.345232 0.512867 0.168968 O\n0.377361 0.206524 0.703806 O\n0.345232 0.012867 0.331032 O\n0.377361 0.706524 0.796194 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 5.291192269605547,
"density_atomic": 0.047465020934306976,
"volume": 1179.8161866926318,
"volume_molar": 12.687534191409764,
"formula_full": "Ta8 Bi8 O40",
"formula_reduced": "TaBiO5",
"formula_anonymous": "ABC5",
"energy": -426.33857956,
"energy_per_atom": -7.613188920714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -398.85857956,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.4581909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.085000Z",
"spacegroup": 61
},
{
"id": "mp-1043710",
"created_at": "2022-09-04T14:44:01.323522Z",
"structure_string": "Ta4 Bi4 O20\n1.0\n9.818657 0.000000 0.000000\n0.000000 5.483949 0.000000\n0.000000 4.285974 8.111335\nTa Bi O\n4 4 20\ndirect\n0.410955 0.237425 0.009525 Ta\n0.589045 0.762575 0.990475 Ta\n0.910955 0.762575 0.490475 Ta\n0.089045 0.237425 0.509525 Ta\n0.894374 0.987866 0.869788 Bi\n0.105626 0.012134 0.130212 Bi\n0.605626 0.987866 0.369788 Bi\n0.394374 0.012134 0.630212 Bi\n0.944631 0.908477 0.645193 O\n0.984778 0.367311 0.651650 O\n0.809518 0.099420 0.321103 O\n0.421253 0.809579 0.480032 O\n0.733212 0.627662 0.524697 O\n0.766788 0.627662 0.024697 O\n0.515222 0.367311 0.151650 O\n0.484778 0.632689 0.848350 O\n0.578747 0.190421 0.519968 O\n0.444631 0.091523 0.854807 O\n0.266788 0.372338 0.475303 O\n0.055369 0.091523 0.354807 O\n0.555369 0.908477 0.145193 O\n0.233212 0.372338 0.975303 O\n0.921253 0.190421 0.019968 O\n0.078747 0.809579 0.980032 O\n0.190482 0.900580 0.678897 O\n0.015222 0.632689 0.348350 O\n0.309518 0.900580 0.178897 O\n0.690482 0.099420 0.821103 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"O"
],
"chemical_system": "Bi-O-Ta",
"density": 7.146609680417639,
"density_atomic": 0.06410917630774968,
"volume": 436.754948551964,
"volume_molar": 9.393570635023163,
"formula_full": "Ta4 Bi4 O20",
"formula_reduced": "TaBiO5",
"formula_anonymous": "ABC5",
"energy": -220.42405653,
"energy_per_atom": -7.872287733214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.68405653,
"band_gap": 0.7699,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.403000Z",
"spacegroup": 14
},
{
"id": "mp-1218131",
"created_at": "2022-09-04T14:46:15.555857Z",
"structure_string": "Ta2 Bi2 P8 O28\n1.0\n8.544701 0.000000 0.000000\n0.000000 8.535070 0.000000\n0.000000 0.101112 8.674320\nTa Bi P O\n2 2 8 28\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Bi\n0.500000 0.000000 0.500000 Bi\n0.616083 0.112680 0.089571 P\n0.116083 0.387320 0.910429 P\n0.408732 0.599161 0.374197 P\n0.908732 0.900839 0.625803 P\n0.383917 0.887320 0.910429 P\n0.883917 0.612680 0.089571 P\n0.591268 0.400839 0.625803 P\n0.091268 0.099161 0.374197 P\n0.780334 0.075583 0.025488 O\n0.280334 0.424417 0.974512 O\n0.235941 0.578226 0.399035 O\n0.735941 0.921774 0.600965 O\n0.467984 0.765184 0.375848 O\n0.569571 0.279930 0.037152 O\n0.069571 0.220070 0.962848 O\n0.967984 0.734816 0.624152 O\n0.105182 0.412878 0.739671 O\n0.460672 0.521207 0.219659 O\n0.605182 0.087122 0.260329 O\n0.960672 0.978793 0.780341 O\n0.219666 0.924417 0.974512 O\n0.719666 0.575583 0.025488 O\n0.764059 0.421774 0.600965 O\n0.264059 0.078226 0.399035 O\n0.532016 0.234816 0.624152 O\n0.430429 0.720070 0.962848 O\n0.930429 0.779930 0.037152 O\n0.032016 0.265184 0.375848 O\n0.894818 0.587122 0.260329 O\n0.539328 0.478793 0.780341 O\n0.394818 0.912878 0.739671 O\n0.039328 0.021207 0.219659 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ta",
"Bi",
"P",
"O"
],
"chemical_system": "Bi-O-P-Ta",
"density": 3.873353495611091,
"density_atomic": 0.06322962327449401,
"volume": 632.6148714559157,
"volume_molar": 9.524239506942077,
"formula_full": "Ta2 Bi2 P8 O28",
"formula_reduced": "TaBi(P2O7)2",
"formula_anonymous": "ABC4D14",
"energy": -321.61426971,
"energy_per_atom": -8.04035674275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -302.37826971,
"band_gap": 3.0778,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.476000Z",
"spacegroup": 14
},
{
"id": "mp-1100416",
"created_at": "2022-09-04T14:46:41.578683Z",
"structure_string": "Ta1 Bi1 Ru1\n1.0\n3.941536 0.000000 2.275647\n1.313845 3.716116 2.275647\n0.000000 0.000000 4.551294\nTa Bi Ru\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Ta",
"Bi",
"Ru"
],
"chemical_system": "Bi-Ru-Ta",
"density": 12.230364992514296,
"density_atomic": 0.045001978147388016,
"volume": 66.66373620676328,
"volume_molar": 13.381946767487896,
"formula_full": "Ta1 Bi1 Ru1",
"formula_reduced": "TaBiRu",
"formula_anonymous": "ABC",
"energy": -23.16490326,
"energy_per_atom": -7.72163442,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.16490326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001939,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.654000Z",
"spacegroup": 216
},
{
"id": "mp-1217993",
"created_at": "2022-09-04T14:47:22.916599Z",
"structure_string": "Ta1 Bi1 W2 O10\n1.0\n3.781000 -6.547134 0.000000\n3.781000 6.547134 0.000000\n0.000000 0.000000 3.977574\nTa Bi W O\n1 1 2 10\ndirect\n0.495123 0.495123 0.500000 Ta\n0.999315 0.999315 0.500000 Bi\n0.503426 0.999580 0.500000 W\n0.999580 0.503426 0.500000 W\n0.414275 0.200036 0.500000 O\n0.791327 0.211921 0.500000 O\n0.796862 0.586113 0.500000 O\n0.200036 0.414275 0.500000 O\n0.211921 0.791327 0.500000 O\n0.586113 0.796862 0.500000 O\n0.496903 0.496903 0.000000 O\n0.504158 0.000392 0.000000 O\n0.000392 0.504158 0.000000 O\n0.000568 0.000568 0.000000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ta",
"Bi",
"W",
"O"
],
"chemical_system": "Bi-O-Ta-W",
"density": 7.737442071846373,
"density_atomic": 0.07109218539992124,
"volume": 196.9274108151908,
"volume_molar": 8.470889910224468,
"formula_full": "Ta1 Bi1 W2 O10",
"formula_reduced": "TaBi(WO5)2",
"formula_anonymous": "ABC2D10",
"energy": -122.92220955,
"energy_per_atom": -8.780157825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.17620955,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2618462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.514000Z",
"spacegroup": 38
}
]
}