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=volume&page=10265",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10263",
"results": [
{
"id": "mp-554339",
"created_at": "2022-09-04T14:43:04.662494Z",
"structure_string": "Ba6 Mo4 P8 O36\n1.0\n4.926796 0.000000 0.000000\n1.864316 9.178451 0.000000\n0.570646 0.434565 18.251486\nBa Mo P O\n6 4 8 36\ndirect\n0.773766 0.996794 0.748039 Ba\n0.091652 0.404674 0.853726 Ba\n0.908348 0.595326 0.146274 Ba\n0.226234 0.003206 0.251961 Ba\n0.537730 0.408739 0.346579 Ba\n0.462270 0.591261 0.653421 Ba\n0.307088 0.766354 0.447519 Mo\n0.692912 0.233646 0.552481 Mo\n0.170410 0.226301 0.051317 Mo\n0.829590 0.773699 0.948683 Mo\n0.239148 0.141045 0.434537 P\n0.760852 0.858955 0.565463 P\n0.299910 0.847350 0.069804 P\n0.133878 0.287820 0.678558 P\n0.700090 0.152650 0.930196 P\n0.629695 0.265898 0.177205 P\n0.370305 0.734102 0.822795 P\n0.866122 0.712180 0.321442 P\n0.930931 0.270617 0.145759 O\n0.202244 0.406628 0.036815 O\n0.307078 0.770981 0.145341 O\n0.852051 0.992385 0.924322 O\n0.692922 0.229019 0.854659 O\n0.394662 0.158099 0.957961 O\n0.725219 0.412659 0.534519 O\n0.733422 0.814413 0.259807 O\n0.657791 0.018343 0.590127 O\n0.159261 0.762120 0.015225 O\n0.511802 0.821285 0.876470 O\n0.881011 0.223983 0.652606 O\n0.342209 0.981657 0.409873 O\n0.971940 0.555543 0.294212 O\n0.118989 0.776017 0.347394 O\n0.108381 0.235562 0.370173 O\n0.840739 0.237880 0.984775 O\n0.797756 0.593372 0.963185 O\n0.051703 0.140091 0.503739 O\n0.266578 0.185587 0.740193 O\n0.670280 0.697942 0.388770 O\n0.481580 0.424568 0.188443 O\n0.518420 0.575432 0.811557 O\n0.274781 0.587341 0.465481 O\n0.147949 0.007615 0.075678 O\n0.069069 0.729383 0.854241 O\n0.891619 0.764438 0.629827 O\n0.605338 0.841901 0.042039 O\n0.329720 0.302058 0.611230 O\n0.488198 0.178715 0.123530 O\n0.499742 0.202549 0.457320 O\n0.337393 0.822691 0.749884 O\n0.662607 0.177309 0.250116 O\n0.500258 0.797451 0.542680 O\n0.028060 0.444457 0.705788 O\n0.948297 0.859909 0.496261 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Mo",
"P",
"O"
],
"chemical_system": "Ba-Mo-O-P",
"density": 4.087254576959608,
"density_atomic": 0.0654276853292844,
"volume": 825.3386884807072,
"volume_molar": 9.20426991982335,
"formula_full": "Ba6 Mo4 P8 O36",
"formula_reduced": "Ba3Mo2(P2O9)2",
"formula_anonymous": "A2B3C4D18",
"energy": -430.29271046,
"energy_per_atom": -7.968383527037037,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -392.75271046,
"band_gap": 2.384,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999173,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.215000Z",
"spacegroup": 2
},
{
"id": "mp-1214031",
"created_at": "2022-09-04T14:44:08.063847Z",
"structure_string": "Ca2 C8\n1.0\n9.380201 0.000000 0.000000\n0.000000 9.380201 0.000000\n0.000000 0.000000 9.380201\nCa C\n2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.348161 0.348161 0.348161 C\n0.651839 0.651839 0.348161 C\n0.651839 0.348161 0.651839 C\n0.848161 0.848161 0.151839 C\n0.151839 0.151839 0.151839 C\n0.348161 0.651839 0.651839 C\n0.848161 0.151839 0.848161 C\n0.151839 0.848161 0.848161 C\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Ca",
"C"
],
"chemical_system": "C-Ca",
"density": 0.3545855967285012,
"density_atomic": 0.012116120006318405,
"volume": 825.3467277300922,
"volume_molar": 49.703541701960106,
"formula_full": "Ca2 C8",
"formula_reduced": "CaC4",
"formula_anonymous": "AB4",
"energy": -26.55145638,
"energy_per_atom": -2.655145638,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.55145638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9920356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.571000Z",
"spacegroup": 224
},
{
"id": "mp-757712",
"created_at": "2022-09-04T14:41:19.616398Z",
"structure_string": "Ba12 Fe12 O33\n1.0\n5.768628 0.000000 0.000000\n-2.877252 5.030964 0.000000\n-0.026666 -0.126997 28.439313\nBa Fe O\n12 12 33\ndirect\n0.334134 0.667922 0.797860 Ba\n0.336115 0.666914 0.288922 Ba\n0.333426 0.666987 0.950763 Ba\n0.985235 0.992882 0.373899 Ba\n0.999663 0.996911 0.127791 Ba\n0.995460 0.986770 0.626357 Ba\n0.339357 0.671327 0.458667 Ba\n0.000228 0.000441 0.873609 Ba\n0.672526 0.344270 0.045676 Ba\n0.671533 0.338835 0.541099 Ba\n0.666472 0.329801 0.203470 Ba\n0.670443 0.338905 0.711804 Ba\n0.361239 0.720518 0.080744 Fe\n0.318825 0.638137 0.574536 Fe\n0.330472 0.662987 0.172540 Fe\n0.981354 0.962156 0.994986 Fe\n0.995777 0.996279 0.249085 Fe\n0.994362 0.993339 0.500192 Fe\n0.321341 0.640789 0.676648 Fe\n0.999775 0.998331 0.751327 Fe\n0.639991 0.319654 0.323422 Fe\n0.666954 0.333607 0.828991 Fe\n0.660502 0.321049 0.922974 Fe\n0.637751 0.317805 0.425326 Fe\n0.158879 0.314687 0.710455 O\n0.162281 0.327591 0.207573 O\n0.154804 0.315950 0.540669 O\n0.480506 0.523094 0.117727 O\n0.500477 0.557263 0.625669 O\n0.661525 0.835798 0.540972 O\n0.668788 0.838957 0.040108 O\n0.661348 0.839900 0.706366 O\n0.665924 0.825199 0.210872 O\n0.056203 0.550648 0.626481 O\n0.043962 0.521628 0.116836 O\n0.499725 0.996864 0.127431 O\n0.180590 0.841012 0.706306 O\n0.155861 0.822405 0.208893 O\n0.171997 0.840145 0.040027 O\n0.176723 0.839475 0.543873 O\n0.827044 0.167743 0.791643 O\n0.839626 0.175402 0.292650 O\n0.838889 0.177417 0.456367 O\n0.849986 0.176881 0.964516 O\n0.550579 0.055468 0.374041 O\n0.511791 0.023222 0.880833 O\n0.315160 0.158175 0.289690 O\n0.340972 0.167646 0.791738 O\n0.315603 0.153319 0.459524 O\n0.326566 0.177284 0.964596 O\n0.963744 0.476858 0.873441 O\n0.554000 0.498051 0.375376 O\n0.513364 0.477339 0.873466 O\n0.839698 0.661178 0.294284 O\n0.835534 0.659829 0.458948 O\n0.839349 0.678208 0.788270 O\n0.825929 0.651341 0.957991 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.725954512838582,
"density_atomic": 0.06906086462727784,
"volume": 825.3589106888476,
"volume_molar": 8.720048311734226,
"formula_full": "Ba12 Fe12 O33",
"formula_reduced": "Ba4Fe4O11",
"formula_anonymous": "A4B4C11",
"energy": -414.85478547,
"energy_per_atom": -7.278154131052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.11178547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.997296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.974000Z",
"spacegroup": 1
},
{
"id": "mp-1095950",
"created_at": "2022-09-04T14:41:45.193384Z",
"structure_string": "Ta1 Nb2 Mo1\n1.0\n-4.699714 5.545365 7.917411\n4.699714 -5.545365 7.917411\n4.699714 5.545365 -7.917411\nTa Nb Mo\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.246892 0.246892 Nb\n0.000000 0.753108 0.753108 Nb\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Nb",
"Mo"
],
"chemical_system": "Mo-Nb-Ta",
"density": 0.9309030416793479,
"density_atomic": 0.004846355218218418,
"volume": 825.3625291359577,
"volume_molar": 124.26123321215847,
"formula_full": "Ta1 Nb2 Mo1",
"formula_reduced": "TaNb2Mo",
"formula_anonymous": "ABC2",
"energy": -24.47797387,
"energy_per_atom": -6.1194934675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.47797387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1534861,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.067000Z",
"spacegroup": 71
},
{
"id": "mp-1195973",
"created_at": "2022-09-04T14:41:52.578250Z",
"structure_string": "Nd4 H20 Se8 O32\n1.0\n6.864867 0.000000 0.000000\n0.000000 7.234985 0.000000\n0.000000 0.000000 16.618091\nNd H Se O\n4 20 8 32\ndirect\n0.867962 0.886155 0.214315 Nd\n0.632038 0.113845 0.714315 Nd\n0.367962 0.613845 0.785685 Nd\n0.132038 0.386155 0.285685 Nd\n0.203018 0.327808 0.956907 H\n0.296982 0.672192 0.456907 H\n0.703018 0.172192 0.043093 H\n0.796982 0.827808 0.543093 H\n0.969279 0.575933 0.097078 H\n0.530721 0.424067 0.597078 H\n0.469279 0.924067 0.902922 H\n0.030721 0.075933 0.402922 H\n0.837629 0.704317 0.041243 H\n0.662371 0.295683 0.541243 H\n0.337629 0.795683 0.958757 H\n0.162371 0.204317 0.458757 H\n0.610319 0.062435 0.468179 H\n0.889681 0.937565 0.968179 H\n0.110319 0.437565 0.531821 H\n0.389681 0.562435 0.031821 H\n0.648525 0.183973 0.392127 H\n0.851475 0.816027 0.892127 H\n0.148525 0.316027 0.607873 H\n0.351475 0.683973 0.107873 H\n0.333021 0.887213 0.273364 Se\n0.166979 0.112787 0.773364 Se\n0.833021 0.612787 0.726636 Se\n0.666979 0.387213 0.226636 Se\n0.134327 0.188761 0.080173 Se\n0.365673 0.811239 0.580173 Se\n0.634327 0.311239 0.919827 Se\n0.865673 0.688761 0.419827 Se\n0.190201 0.709998 0.233393 O\n0.309799 0.290002 0.733393 O\n0.690201 0.790002 0.766607 O\n0.809799 0.209998 0.266607 O\n0.526424 0.893517 0.209510 O\n0.973576 0.106483 0.709510 O\n0.026424 0.606483 0.790490 O\n0.473576 0.393517 0.290490 O\n0.182637 0.063111 0.235917 O\n0.317363 0.936889 0.735917 O\n0.682637 0.436889 0.764083 O\n0.817363 0.563111 0.264083 O\n0.909427 0.087335 0.092165 O\n0.590573 0.912665 0.592165 O\n0.409427 0.412665 0.907835 O\n0.090573 0.587335 0.407835 O\n0.124993 0.384173 0.138096 O\n0.375007 0.615827 0.638096 O\n0.624993 0.115827 0.861904 O\n0.875007 0.884173 0.361904 O\n0.076918 0.290593 0.983507 O\n0.423082 0.709407 0.483507 O\n0.576918 0.209407 0.016493 O\n0.923082 0.790593 0.516493 O\n0.863402 0.668935 0.097931 O\n0.636598 0.331065 0.597931 O\n0.363402 0.831065 0.902069 O\n0.136598 0.168935 0.402069 O\n0.601788 0.188907 0.447951 O\n0.898212 0.811093 0.947951 O\n0.101788 0.311093 0.552049 O\n0.398212 0.688907 0.052049 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Nd",
"H",
"Se",
"O"
],
"chemical_system": "H-Nd-O-Se",
"density": 3.5022245370063096,
"density_atomic": 0.07754058594541051,
"volume": 825.3742117071022,
"volume_molar": 7.766437004022202,
"formula_full": "Nd4 H20 Se8 O32",
"formula_reduced": "NdH5(SeO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -382.2860645,
"energy_per_atom": -5.9732197578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.3020645,
"band_gap": 4.4243,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.264000Z",
"spacegroup": 19
},
{
"id": "mp-1199260",
"created_at": "2022-09-04T14:48:25.066149Z",
"structure_string": "B4 P8 Pb8 O36\n1.0\n17.477308 0.000000 0.000000\n0.000000 5.597282 0.000000\n0.000000 5.540329 8.437283\nB P Pb O\n4 8 8 36\ndirect\n0.689216 0.097208 0.761407 B\n0.810784 0.097208 0.261407 B\n0.310784 0.902792 0.238593 B\n0.189216 0.902792 0.738593 B\n0.577771 0.138513 0.565840 P\n0.922229 0.138513 0.065840 P\n0.422229 0.861487 0.434160 P\n0.077771 0.861487 0.934160 P\n0.638339 0.679205 0.052030 P\n0.861661 0.679205 0.552030 P\n0.361661 0.320795 0.947970 P\n0.138339 0.320795 0.447970 P\n0.625104 0.885952 0.312118 Pb\n0.874896 0.885952 0.812118 Pb\n0.374896 0.114048 0.687882 Pb\n0.125104 0.114048 0.187882 Pb\n0.464710 0.522326 0.189548 Pb\n0.035290 0.522326 0.689548 Pb\n0.535290 0.477674 0.810452 Pb\n0.964710 0.477674 0.310452 Pb\n0.555196 0.404962 0.405615 O\n0.944804 0.404962 0.905615 O\n0.444804 0.595038 0.594385 O\n0.055196 0.595038 0.094385 O\n0.708066 0.639477 0.155236 O\n0.791934 0.639477 0.655236 O\n0.291934 0.360523 0.844764 O\n0.208066 0.360523 0.344764 O\n0.649041 0.258481 0.618782 O\n0.850959 0.258481 0.118782 O\n0.350959 0.741519 0.381218 O\n0.149041 0.741519 0.881218 O\n0.581957 0.889498 0.054245 O\n0.918043 0.889498 0.554245 O\n0.418043 0.110502 0.945755 O\n0.081957 0.110502 0.445755 O\n0.594858 0.405303 0.093016 O\n0.905142 0.405303 0.593016 O\n0.405142 0.594697 0.906984 O\n0.094858 0.594697 0.406984 O\n0.516536 0.026046 0.697940 O\n0.983464 0.026046 0.197940 O\n0.483464 0.973954 0.302060 O\n0.016536 0.973954 0.802060 O\n0.749878 0.186188 0.803926 O\n0.750122 0.186188 0.303926 O\n0.250122 0.813812 0.196074 O\n0.249878 0.813812 0.696074 O\n0.663943 0.813679 0.869805 O\n0.836057 0.813679 0.369805 O\n0.336057 0.186321 0.130195 O\n0.163943 0.186321 0.630195 O\n0.605470 0.886561 0.557202 O\n0.894530 0.886561 0.057202 O\n0.394530 0.113439 0.442798 O\n0.105470 0.113439 0.942798 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"B",
"P",
"Pb",
"O"
],
"chemical_system": "B-O-P-Pb",
"density": 5.0791317806090746,
"density_atomic": 0.067847473959081,
"volume": 825.3807655945121,
"volume_molar": 8.875998483940567,
"formula_full": "B4 P8 Pb8 O36",
"formula_reduced": "BP2Pb2O9",
"formula_anonymous": "AB2C2D9",
"energy": -406.54094745,
"energy_per_atom": -7.259659775892857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -381.80894745,
"band_gap": 0.8651,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9993803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:11.379000Z",
"spacegroup": 14
},
{
"id": "mp-1093901",
"created_at": "2022-09-04T14:46:10.407678Z",
"structure_string": "Zr1 Sb1 Ru2\n1.0\n-4.740380 5.554683 7.837048\n4.740380 -5.554683 7.837048\n4.740380 5.554683 -7.837048\nZr Sb Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Sb\n0.000000 0.235771 0.235771 Ru\n0.000000 0.764229 0.764229 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zr",
"Sb",
"Ru"
],
"chemical_system": "Ru-Sb-Zr",
"density": 0.8351067720041707,
"density_atomic": 0.004845906796404258,
"volume": 825.4389050503542,
"volume_molar": 124.2727318748377,
"formula_full": "Zr1 Sb1 Ru2",
"formula_reduced": "ZrSbRu2",
"formula_anonymous": "ABC2",
"energy": -19.91108209,
"energy_per_atom": -4.9777705225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.91108209,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9669092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.057000Z",
"spacegroup": 71
},
{
"id": "mp-18100",
"created_at": "2022-09-04T14:39:14.618704Z",
"structure_string": "Na12 Ge4 Se14\n1.0\n5.544523 4.775164 0.000000\n-5.544523 4.775164 0.000000\n0.000000 3.955760 15.588586\nNa Ge Se\n12 4 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.969160 0.263396 0.928654 Na\n0.736604 0.030840 0.571346 Na\n0.030840 0.736604 0.071346 Na\n0.263396 0.969160 0.428654 Na\n0.419787 0.580213 0.750000 Na\n0.580213 0.419787 0.250000 Na\n0.954883 0.508331 0.641287 Na\n0.491669 0.045117 0.858713 Na\n0.045117 0.491669 0.358713 Na\n0.508331 0.954883 0.141287 Na\n0.923982 0.759383 0.860174 Ge\n0.240617 0.076018 0.639826 Ge\n0.076018 0.240617 0.139826 Ge\n0.759383 0.923982 0.360174 Ge\n0.751914 0.496056 0.820170 Se\n0.503944 0.248086 0.679830 Se\n0.248086 0.503944 0.179830 Se\n0.496056 0.751914 0.320170 Se\n0.736711 0.869779 0.971096 Se\n0.130221 0.263289 0.528904 Se\n0.263289 0.130221 0.028904 Se\n0.869779 0.736711 0.471096 Se\n0.210042 0.687693 0.895550 Se\n0.312307 0.789958 0.604450 Se\n0.789958 0.312307 0.104450 Se\n0.687693 0.210042 0.395550 Se\n0.960578 0.039422 0.750000 Se\n0.039422 0.960578 0.250000 Se\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Na",
"Ge",
"Se"
],
"chemical_system": "Ge-Na-Se",
"density": 3.363289726986576,
"density_atomic": 0.036343944004366815,
"volume": 825.4470124760105,
"volume_molar": 16.569860330173373,
"formula_full": "Na12 Ge4 Se14",
"formula_reduced": "Na6Ge2Se7",
"formula_anonymous": "A2B6C7",
"energy": -115.21786903,
"energy_per_atom": -3.8405956343333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.60986903,
"band_gap": 1.881,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.912000Z",
"spacegroup": 15
},
{
"id": "mp-560995",
"created_at": "2022-09-04T14:39:21.540616Z",
"structure_string": "Y4 I12 O36\n1.0\n6.152345 0.000000 0.000000\n0.000000 8.817299 0.000000\n0.000000 7.030726 15.217087\nY I O\n4 12 36\ndirect\n0.285567 0.147186 0.394840 Y\n0.714433 0.852814 0.605160 Y\n0.214433 0.147186 0.894840 Y\n0.785567 0.852814 0.105160 Y\n0.906078 0.418021 0.697667 I\n0.855607 0.354729 0.979967 I\n0.593922 0.418021 0.197667 I\n0.144393 0.645271 0.020033 I\n0.810759 0.926326 0.358320 I\n0.189241 0.073674 0.641680 I\n0.644393 0.354729 0.479967 I\n0.406078 0.581979 0.802333 I\n0.093922 0.581979 0.302333 I\n0.689241 0.926326 0.858320 I\n0.355607 0.645271 0.520033 I\n0.310759 0.073674 0.141680 I\n0.627808 0.126019 0.514707 O\n0.582438 0.341453 0.111305 O\n0.895401 0.094346 0.829834 O\n0.917562 0.341453 0.611305 O\n0.369602 0.116176 0.027794 O\n0.604599 0.094346 0.329834 O\n0.430400 0.353048 0.559122 O\n0.823372 0.655923 0.255912 O\n0.448391 0.059021 0.813319 O\n0.972171 0.609950 0.116414 O\n0.488861 0.362760 0.865170 O\n0.872192 0.126019 0.014707 O\n0.511139 0.637240 0.134830 O\n0.948391 0.940979 0.686681 O\n0.988861 0.637240 0.634830 O\n0.930400 0.646952 0.940878 O\n0.051609 0.059021 0.313319 O\n0.569600 0.646952 0.440878 O\n0.630398 0.883824 0.972206 O\n0.011139 0.362760 0.365170 O\n0.417562 0.658547 0.888695 O\n0.127808 0.873981 0.985293 O\n0.472171 0.390050 0.383586 O\n0.395401 0.905654 0.670166 O\n0.104599 0.905654 0.170166 O\n0.027829 0.390050 0.883586 O\n0.527829 0.609950 0.616414 O\n0.082438 0.658547 0.388695 O\n0.069600 0.353048 0.059122 O\n0.130398 0.116176 0.527794 O\n0.676628 0.655923 0.755912 O\n0.372192 0.873981 0.485293 O\n0.551609 0.940979 0.186681 O\n0.869602 0.883824 0.472206 O\n0.323372 0.344077 0.244088 O\n0.176628 0.344077 0.744088 O\n",
"nsites": 52,
"nelements": 3,
"elements": [
"Y",
"I",
"O"
],
"chemical_system": "I-O-Y",
"density": 4.937379125584808,
"density_atomic": 0.0629934755988767,
"volume": 825.4823139323219,
"volume_molar": 9.559943633444137,
"formula_full": "Y4 I12 O36",
"formula_reduced": "Y(IO3)3",
"formula_anonymous": "AB3C9",
"energy": -299.33896422000004,
"energy_per_atom": -5.756518542692309,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.60696422,
"band_gap": 3.3342000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002584,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.942000Z",
"spacegroup": 14
},
{
"id": "mp-1208412",
"created_at": "2022-09-04T14:43:14.381098Z",
"structure_string": "Tm4 Se6 O40\n1.0\n0.000000 -6.849026 0.000000\n-6.252145 3.424513 1.258467\n-0.466775 0.000000 -19.184587\nTm Se O\n4 6 40\ndirect\n0.823766 0.679209 0.603775 Tm\n0.176234 0.320791 0.396225 Tm\n0.144558 0.320791 0.896225 Tm\n0.855442 0.679209 0.103775 Tm\n0.766952 0.588288 0.913528 Se\n0.233048 0.411712 0.086472 Se\n0.178664 0.411712 0.586472 Se\n0.821336 0.588288 0.413528 Se\n0.708254 0.000000 0.750000 Se\n0.291746 0.000000 0.250000 Se\n0.335583 0.599224 0.819412 O\n0.664417 0.400776 0.180588 O\n0.736359 0.400776 0.680588 O\n0.263641 0.599224 0.319412 O\n0.315276 0.678345 0.931957 O\n0.684724 0.321655 0.068043 O\n0.636930 0.321655 0.568043 O\n0.363070 0.678345 0.431957 O\n0.506549 0.398668 0.886334 O\n0.493451 0.601332 0.113666 O\n0.107881 0.601332 0.613666 O\n0.892119 0.398668 0.386334 O\n0.787095 0.721310 0.994875 O\n0.212905 0.278690 0.005125 O\n0.065785 0.278690 0.505125 O\n0.934215 0.721310 0.494875 O\n0.524588 0.919651 0.813276 O\n0.475412 0.080349 0.186724 O\n0.604938 0.080349 0.686724 O\n0.395062 0.919651 0.313276 O\n0.847700 0.753704 0.854719 O\n0.152300 0.246296 0.145281 O\n0.093996 0.246296 0.645281 O\n0.906004 0.753704 0.354719 O\n0.454405 0.537079 0.582131 O\n0.545595 0.462921 0.417869 O\n0.917326 0.462921 0.917869 O\n0.082674 0.537079 0.082131 O\n0.178427 0.011691 0.853471 O\n0.821573 0.988309 0.146529 O\n0.166736 0.988309 0.646529 O\n0.833264 0.011691 0.353471 O\n0.731938 0.938275 0.572547 O\n0.268062 0.061725 0.427453 O\n0.793663 0.061725 0.927453 O\n0.206337 0.938275 0.072547 O\n0.751493 0.802991 0.709668 O\n0.248507 0.197009 0.290332 O\n0.948503 0.197009 0.790332 O\n0.051497 0.802991 0.209668 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Tm",
"Se",
"O"
],
"chemical_system": "O-Se-Tm",
"density": 3.599499883891267,
"density_atomic": 0.06056726452994914,
"volume": 825.5284498654571,
"volume_molar": 9.942897052948773,
"formula_full": "Tm4 Se6 O40",
"formula_reduced": "Tm2Se3O20",
"formula_anonymous": "A2B3C20",
"energy": -275.49515577,
"energy_per_atom": -5.5099031154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -248.01515577,
"band_gap": 0.421,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9987439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.149000Z",
"spacegroup": 15
},
{
"id": "mp-1182590",
"created_at": "2022-09-04T14:40:13.774522Z",
"structure_string": "As8 O36\n1.0\n13.957896 0.000000 0.000000\n0.000000 7.394825 0.000000\n0.000000 3.384953 7.998936\nAs O\n8 36\ndirect\n0.621253 0.258338 0.946976 As\n0.121253 0.741662 0.553024 As\n0.378747 0.741662 0.053024 As\n0.878747 0.258338 0.446976 As\n0.627309 0.928010 0.557370 As\n0.127309 0.071990 0.942630 As\n0.372691 0.071990 0.442630 As\n0.872691 0.928010 0.057370 As\n0.495133 0.748054 0.020392 O\n0.995133 0.251946 0.479608 O\n0.504867 0.251946 0.979608 O\n0.004867 0.748054 0.520392 O\n0.700661 0.436499 0.899554 O\n0.200661 0.563501 0.600446 O\n0.299339 0.563501 0.100446 O\n0.799339 0.436499 0.399554 O\n0.669033 0.007739 0.114577 O\n0.169033 0.992261 0.385423 O\n0.330967 0.992261 0.885423 O\n0.830967 0.007739 0.614577 O\n0.637019 0.178473 0.743052 O\n0.137019 0.821527 0.756948 O\n0.362981 0.821527 0.256948 O\n0.862981 0.178473 0.243052 O\n0.627771 0.988688 0.776389 O\n0.127771 0.011312 0.723611 O\n0.372229 0.011312 0.223611 O\n0.872229 0.988688 0.276389 O\n0.596419 0.138478 0.407216 O\n0.096419 0.861522 0.092784 O\n0.403581 0.861522 0.592784 O\n0.903581 0.138478 0.907216 O\n0.603398 0.578624 0.511470 O\n0.103398 0.421376 0.988530 O\n0.396602 0.421376 0.488530 O\n0.896602 0.578624 0.011470 O\n0.727248 0.893766 0.062827 O\n0.227248 0.106234 0.437173 O\n0.272752 0.106234 0.937173 O\n0.772752 0.893766 0.562827 O\n0.607620 0.576297 0.371387 O\n0.107620 0.423703 0.128613 O\n0.392380 0.423703 0.628613 O\n0.892380 0.576297 0.871387 O\n",
"nsites": 44,
"nelements": 2,
"elements": [
"As",
"O"
],
"chemical_system": "As-O",
"density": 2.3639412100307435,
"density_atomic": 0.05329329784016374,
"volume": 825.6197642706213,
"volume_molar": 11.299996442444773,
"formula_full": "As8 O36",
"formula_reduced": "As2O9",
"formula_anonymous": "A2B9",
"energy": -227.96317369,
"energy_per_atom": -5.180981220227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.16717369,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9951214,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.364000Z",
"spacegroup": 14
},
{
"id": "mp-1196007",
"created_at": "2022-09-04T14:43:14.773361Z",
"structure_string": "Cu8 Bi4 Te4 S4 O40\n1.0\n0.000000 -6.105800 0.000000\n-9.416402 0.000000 2.127497\n-0.083831 0.000000 -14.341157\nCu Bi Te S O\n8 4 4 4 40\ndirect\n0.607983 0.245994 0.242791 Cu\n0.892017 0.745994 0.742791 Cu\n0.392017 0.754006 0.757209 Cu\n0.107983 0.254006 0.257209 Cu\n0.484711 0.346560 0.460379 Cu\n0.015289 0.846560 0.960379 Cu\n0.515289 0.653440 0.539621 Cu\n0.984711 0.153440 0.039621 Cu\n0.394639 0.020847 0.375565 Bi\n0.105361 0.520847 0.875565 Bi\n0.605361 0.979153 0.624435 Bi\n0.894639 0.479153 0.124435 Bi\n0.877113 0.922738 0.192530 Te\n0.622887 0.422738 0.692530 Te\n0.122887 0.077262 0.807470 Te\n0.377113 0.577262 0.307470 Te\n0.879509 0.790317 0.416182 S\n0.620491 0.290317 0.916182 S\n0.120491 0.209683 0.583818 S\n0.379509 0.709683 0.083818 S\n0.798987 0.648009 0.418217 O\n0.701013 0.148009 0.918217 O\n0.201013 0.351991 0.581783 O\n0.298987 0.851991 0.081783 O\n0.728839 0.858924 0.354004 O\n0.771161 0.358924 0.854004 O\n0.271161 0.141076 0.645996 O\n0.228839 0.641076 0.145996 O\n0.108830 0.118187 0.485806 O\n0.391170 0.618187 0.985806 O\n0.891170 0.881813 0.514194 O\n0.608830 0.381813 0.014194 O\n0.099718 0.783980 0.369034 O\n0.400282 0.283980 0.869034 O\n0.900282 0.216020 0.630966 O\n0.599718 0.716020 0.130966 O\n0.095447 0.053161 0.257806 O\n0.404553 0.553161 0.757806 O\n0.904553 0.946839 0.742194 O\n0.595447 0.446839 0.242194 O\n0.626723 0.039156 0.235771 O\n0.873277 0.539156 0.735771 O\n0.373277 0.960844 0.764229 O\n0.126723 0.460844 0.264229 O\n0.880448 0.975105 0.067062 O\n0.619552 0.475105 0.567062 O\n0.119552 0.024895 0.932938 O\n0.380448 0.524895 0.432938 O\n0.348074 0.219699 0.174177 O\n0.151926 0.719699 0.674177 O\n0.651926 0.780301 0.825823 O\n0.848074 0.280301 0.325823 O\n0.375444 0.245783 0.349021 O\n0.124556 0.745783 0.849021 O\n0.624556 0.754217 0.650979 O\n0.875444 0.254217 0.150979 O\n0.582086 0.174906 0.480377 O\n0.917914 0.674906 0.980377 O\n0.417914 0.825094 0.519623 O\n0.082086 0.325094 0.019623 O\n",
"nsites": 60,
"nelements": 5,
"elements": [
"Cu",
"Bi",
"Te",
"S",
"O"
],
"chemical_system": "Bi-Cu-O-S-Te",
"density": 5.275335912433474,
"density_atomic": 0.07267186404052642,
"volume": 825.6290215225553,
"volume_molar": 8.286756971916496,
"formula_full": "Cu8 Bi4 Te4 S4 O40",
"formula_reduced": "Cu2BiTeSO10",
"formula_anonymous": "ABCD2E10",
"energy": -352.62458063,
"energy_per_atom": -5.877076343833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.14458063,
"band_gap": 0.0830999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0020063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.630000Z",
"spacegroup": 14
}
]
}