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{
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{
"id": "mp-1048584",
"created_at": "2022-09-04T14:48:08.104214Z",
"structure_string": "Ba2 Tl2 Zn3 Fe4 O12\n1.0\n3.892573 0.000000 -0.358440\n-0.033006 3.892433 -0.358440\n-0.011697 -0.011796 21.188402\nBa Tl Zn Fe O\n2 2 3 4 12\ndirect\n0.157757 0.157757 0.315513 Ba\n0.842243 0.842243 0.684487 Ba\n0.722865 0.722865 0.445729 Tl\n0.277135 0.277135 0.554271 Tl\n0.076784 0.076784 0.153567 Zn\n0.923216 0.923216 0.846433 Zn\n0.000000 0.000000 0.000000 Zn\n0.535043 0.535043 0.070086 Fe\n0.395110 0.395110 0.790220 Fe\n0.604890 0.604890 0.209780 Fe\n0.464957 0.464957 0.929914 Fe\n0.396475 0.896475 0.792950 O\n0.533778 0.033778 0.067557 O\n0.225397 0.225397 0.450795 O\n0.966222 0.466222 0.932443 O\n0.774603 0.774603 0.549205 O\n0.103525 0.603525 0.207050 O\n0.603525 0.103525 0.207050 O\n0.328453 0.328453 0.656905 O\n0.896475 0.396475 0.792950 O\n0.033778 0.533778 0.067557 O\n0.466222 0.966222 0.932443 O\n0.671547 0.671547 0.343095 O\n",
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],
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"volume_molar": 8.404940618149599,
"formula_full": "Ba2 Tl2 Zn3 Fe4 O12",
"formula_reduced": "Ba2Tl2Zn3(FeO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -140.48206886,
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"updated_at": "2021-11-28T01:38:27.721000Z",
"spacegroup": 139
},
{
"id": "mp-1371798",
"created_at": "2022-09-04T14:46:42.268521Z",
"structure_string": "Ba2 Tl2 Zn3 Cu4 O12\n1.0\n-1.912091 1.912091 20.771067\n1.912091 -1.912091 20.771067\n1.912091 1.912091 -20.771067\nBa Tl Zn Cu O\n2 2 3 4 12\ndirect\n0.153767 0.153767 0.000000 Ba\n0.846233 0.846233 0.000000 Ba\n0.722502 0.722502 0.000000 Tl\n0.277498 0.277498 0.000000 Tl\n0.073130 0.073130 0.000000 Zn\n0.926870 0.926870 0.000000 Zn\n0.000000 0.000000 0.000000 Zn\n0.536232 0.536232 0.000000 Cu\n0.396121 0.396121 0.000000 Cu\n0.603879 0.603879 0.000000 Cu\n0.463768 0.463768 0.000000 Cu\n0.895877 0.395877 0.500000 O\n0.034761 0.534761 0.500000 O\n0.226483 0.226483 0.000000 O\n0.465239 0.965239 0.500000 O\n0.773517 0.773517 0.000000 O\n0.604123 0.104123 0.500000 O\n0.104123 0.604123 0.500000 O\n0.327326 0.327326 0.000000 O\n0.395877 0.895877 0.500000 O\n0.534761 0.034761 0.500000 O\n0.965239 0.465239 0.500000 O\n0.672674 0.672674 0.000000 O\n",
"nsites": 23,
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"elements": [
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],
"chemical_system": "Ba-Cu-O-Tl-Zn",
"density": 7.247683039641484,
"density_atomic": 0.07571674285556873,
"volume": 303.7637269193285,
"volume_molar": 7.953512701262598,
"formula_full": "Ba2 Tl2 Zn3 Cu4 O12",
"formula_reduced": "Ba2Tl2Zn3(CuO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -120.06386383999998,
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"updated_at": "2021-11-28T01:37:41.868000Z",
"spacegroup": 139
},
{
"id": "mp-1807788",
"created_at": "2022-09-04T14:40:17.177071Z",
"structure_string": "Ba2 Tl2 Zn3 Cr4 O12\n1.0\n3.867412 0.000000 -0.356123\n-0.032793 3.867273 -0.356123\n0.128582 0.129677 22.574012\nBa Tl Zn Cr O\n2 2 3 4 12\ndirect\n0.162594 0.162594 0.325186 Ba\n0.837406 0.837406 0.674814 Ba\n0.724707 0.724707 0.449414 Tl\n0.275293 0.275293 0.550586 Tl\n0.079103 0.079103 0.158206 Zn\n0.920897 0.920897 0.841794 Zn\n0.000000 0.000000 0.000000 Zn\n0.535499 0.535499 0.070997 Cr\n0.390737 0.390737 0.781474 Cr\n0.609263 0.609263 0.218526 Cr\n0.464501 0.464501 0.929003 Cr\n0.400398 0.900398 0.800796 O\n0.531394 0.031394 0.062789 O\n0.220838 0.220838 0.441676 O\n0.968606 0.468606 0.937211 O\n0.779162 0.779162 0.558324 O\n0.099602 0.599602 0.199204 O\n0.599602 0.099602 0.199204 O\n0.347888 0.347888 0.695775 O\n0.900398 0.400398 0.800796 O\n0.031394 0.531394 0.062789 O\n0.468606 0.968606 0.937211 O\n0.652112 0.652112 0.304225 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ba-Cr-O-Tl-Zn",
"density": 6.286928031684258,
"density_atomic": 0.0680510105822545,
"volume": 337.98175520405357,
"volume_molar": 8.84945088761162,
"formula_full": "Ba2 Tl2 Zn3 Cr4 O12",
"formula_reduced": "Ba2Tl2Zn3Cr4O12",
"formula_anonymous": "A2B2C3D4E12",
"energy": -150.79900338000002,
"energy_per_atom": -6.556478407826088,
"energy_above_hull": null,
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"energy_uncorrected": -134.55900338,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.806000Z",
"spacegroup": 139
},
{
"id": "mp-1048339",
"created_at": "2022-09-04T14:42:17.239179Z",
"structure_string": "Ba2 Tl2 Zn3 Co4 O12\n1.0\n3.802285 0.000000 -0.350126\n-0.032240 3.802149 -0.350126\n0.027595 0.027830 21.120698\nBa Tl Zn Co O\n2 2 3 4 12\ndirect\n0.152942 0.152942 0.305884 Ba\n0.847058 0.847058 0.694116 Ba\n0.722095 0.722095 0.444191 Tl\n0.277905 0.277905 0.555809 Tl\n0.071501 0.071501 0.143001 Zn\n0.928499 0.928499 0.856999 Zn\n0.000000 0.000000 0.000000 Zn\n0.535038 0.535038 0.070075 Co\n0.402103 0.402103 0.804207 Co\n0.597897 0.597897 0.195793 Co\n0.464962 0.464962 0.929925 Co\n0.397082 0.897082 0.794164 O\n0.533725 0.033725 0.067452 O\n0.226894 0.226894 0.453789 O\n0.966275 0.466275 0.932548 O\n0.773106 0.773106 0.546211 O\n0.102918 0.602918 0.205836 O\n0.602918 0.102918 0.205836 O\n0.327640 0.327640 0.655280 O\n0.897082 0.397082 0.794164 O\n0.033725 0.533725 0.067452 O\n0.466275 0.966275 0.932548 O\n0.672360 0.672360 0.344720 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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"Zn",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Tl-Zn",
"density": 7.10822592671082,
"density_atomic": 0.07530787447272884,
"volume": 305.41294865955837,
"volume_molar": 7.996694638063104,
"formula_full": "Ba2 Tl2 Zn3 Co4 O12",
"formula_reduced": "Ba2Tl2Zn3(CoO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -132.10133286,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:45.569000Z",
"spacegroup": 139
},
{
"id": "mp-1046194",
"created_at": "2022-09-04T14:46:02.905549Z",
"structure_string": "Ba2 Tl2 Zn2 Sn3 O10\n1.0\n4.119196 0.000000 0.000000\n0.069630 4.312124 0.000000\n1.938529 1.000483 18.968457\nBa Tl Zn Sn O\n2 2 2 3 10\ndirect\n0.219455 0.155674 0.699326 Ba\n0.913827 0.818836 0.304025 Ba\n0.883356 0.719806 0.546756 Tl\n0.383226 0.267211 0.442483 Tl\n0.948203 0.934995 0.091603 Zn\n0.981171 0.029400 0.906218 Zn\n0.466747 0.335249 0.179551 Sn\n0.640819 0.625405 0.821908 Sn\n0.582734 0.574826 0.983093 Sn\n0.515694 0.819528 0.156297 O\n0.410343 0.322418 0.285820 O\n0.980565 0.255983 0.162222 O\n0.742484 0.775578 0.432372 O\n0.107614 0.620126 0.027379 O\n0.137670 0.673264 0.846997 O\n0.658641 0.647596 0.717399 O\n0.696729 0.137963 0.828255 O\n0.996250 0.206505 0.579141 O\n0.724348 0.097598 0.998192 O\n",
"nsites": 19,
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"elements": [
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"Zn",
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],
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"density": 6.556671452723523,
"density_atomic": 0.05639205205869286,
"volume": 336.9269126830993,
"volume_molar": 10.679059442157124,
"formula_full": "Ba2 Tl2 Zn2 Sn3 O10",
"formula_reduced": "Ba2Tl2Zn2Sn3O10",
"formula_anonymous": "A2B2C2D3E10",
"energy": -105.09937267,
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"updated_at": "2021-11-28T01:37:16.957000Z",
"spacegroup": 1
},
{
"id": "mp-1046545",
"created_at": "2022-09-04T14:39:40.433710Z",
"structure_string": "Ba2 Tl2 Zn2 Ni3 O10\n1.0\n3.632748 0.000000 0.000000\n-0.000243 3.703488 0.000000\n-1.808953 -1.802145 20.652972\nBa Tl Zn Ni O\n2 2 2 3 10\ndirect\n0.836279 0.896575 0.710356 Ba\n0.159465 0.200910 0.288809 Ba\n0.275114 0.330359 0.559952 Tl\n0.724402 0.772696 0.440917 Tl\n0.055365 0.108688 0.084777 Zn\n0.949085 0.017722 0.915865 Zn\n0.597327 0.645583 0.161108 Ni\n0.400803 0.475207 0.838254 Ni\n0.499207 0.563391 0.997645 Ni\n0.118930 0.662685 0.204428 O\n0.684298 0.720544 0.341702 O\n0.576697 0.128504 0.128108 O\n0.231424 0.240654 0.457138 O\n0.471872 0.045083 0.961657 O\n0.377168 0.955540 0.797313 O\n0.313544 0.367677 0.659449 O\n0.919770 0.497724 0.875527 O\n0.769939 0.781933 0.544159 O\n0.021348 0.587434 0.041870 O\n",
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],
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"density": 6.874423437581253,
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"formula_full": "Ba2 Tl2 Zn2 Ni3 O10",
"formula_reduced": "Ba2Tl2Zn2Ni3O10",
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"updated_at": "2021-11-28T01:34:26.526000Z",
"spacegroup": 1
},
{
"id": "mp-1046524",
"created_at": "2022-09-04T14:41:32.506004Z",
"structure_string": "Ba2 Tl2 Zn2 Fe3 O10\n1.0\n3.984218 0.000000 0.000000\n-0.035059 4.018978 0.000000\n-1.287360 -1.516458 17.707083\nBa Tl Zn Fe O\n2 2 2 3 10\ndirect\n0.848378 0.869851 0.720296 Ba\n0.194471 0.182137 0.280585 Ba\n0.281117 0.372357 0.564275 Tl\n0.735365 0.819001 0.436803 Tl\n0.051602 0.122159 0.088860 Zn\n0.969585 0.030107 0.912211 Zn\n0.650071 0.624904 0.160356 Fe\n0.402426 0.418233 0.839268 Fe\n0.417273 0.674477 0.000563 Fe\n0.155459 0.618358 0.161117 O\n0.698164 0.699608 0.318287 O\n0.685166 0.125328 0.164148 O\n0.242123 0.158773 0.447588 O\n0.359789 0.193455 0.006984 O\n0.381758 0.910070 0.837322 O\n0.330308 0.357971 0.683708 O\n0.897445 0.379888 0.838299 O\n0.780141 0.702157 0.553713 O\n0.901399 0.740077 0.994653 O\n",
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"elements": [
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],
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"formula_full": "Ba2 Tl2 Zn2 Fe3 O10",
"formula_reduced": "Ba2Tl2Zn2Fe3O10",
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"updated_at": "2021-11-28T01:35:20.343000Z",
"spacegroup": 1
},
{
"id": "mp-1046130",
"created_at": "2022-09-04T14:44:09.689144Z",
"structure_string": "Ba2 Tl2 Zn2 Cu3 O10\n1.0\n3.756121 0.000000 0.000000\n-0.001983 3.776712 0.000000\n-1.603265 -1.879626 18.841544\nBa Tl Zn Cu O\n2 2 2 3 10\ndirect\n0.830617 0.898185 0.720130 Ba\n0.170646 0.194954 0.280375 Ba\n0.277098 0.355816 0.564274 Tl\n0.729061 0.794788 0.436463 Tl\n0.077872 0.128723 0.086421 Zn\n0.938673 0.010480 0.914149 Zn\n0.616831 0.645251 0.158588 Cu\n0.385063 0.467043 0.841975 Cu\n0.489339 0.587589 0.000268 Cu\n0.126579 0.646068 0.179466 O\n0.688126 0.707290 0.324521 O\n0.603364 0.135549 0.139707 O\n0.234455 0.193690 0.450243 O\n0.462905 0.074348 0.973956 O\n0.367734 0.956388 0.821696 O\n0.316169 0.370037 0.676214 O\n0.892879 0.481884 0.862225 O\n0.772274 0.741669 0.550419 O\n0.002354 0.609162 0.027950 O\n",
"nsites": 19,
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"formula_full": "Ba2 Tl2 Zn2 Cu3 O10",
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"updated_at": "2021-11-28T01:36:26.294000Z",
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},
{
"id": "mp-1046610",
"created_at": "2022-09-04T14:45:09.111693Z",
"structure_string": "Ba2 Tl2 Zn2 Cr3 O10\n1.0\n3.890089 0.000000 0.000000\n0.024789 3.901805 0.000000\n0.359858 0.040380 19.394031\nBa Tl Zn Cr O\n2 2 2 3 10\ndirect\n0.206660 0.807561 0.702828 Ba\n0.845481 0.151854 0.299883 Ba\n0.742781 0.253449 0.559237 Tl\n0.271816 0.719446 0.444452 Tl\n0.876057 0.139185 0.114772 Zn\n0.186856 0.803960 0.886713 Zn\n0.369551 0.647603 0.180939 Cr\n0.702380 0.308470 0.819704 Cr\n0.375039 0.280404 0.998931 Cr\n0.871846 0.652643 0.161714 O\n0.355485 0.644547 0.279664 O\n0.371869 0.148360 0.158462 O\n0.783390 0.329238 0.433185 O\n0.358948 0.776043 0.981241 O\n0.711828 0.808648 0.837695 O\n0.702452 0.311735 0.720682 O\n0.201470 0.305691 0.842857 O\n0.215800 0.655809 0.568991 O\n0.868252 0.265482 0.017089 O\n",
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"formula_full": "Ba2 Tl2 Zn2 Cr3 O10",
"formula_reduced": "Ba2Tl2Zn2Cr3O10",
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"energy": -125.47146652,
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},
{
"id": "mp-1046507",
"created_at": "2022-09-04T14:41:26.684904Z",
"structure_string": "Ba2 Tl2 Zn2 Co3 O10\n1.0\n3.873692 0.000000 0.000000\n-0.031395 3.954014 0.000000\n-1.873281 -1.498215 17.946976\nBa Tl Zn Co O\n2 2 2 3 10\ndirect\n0.121139 0.162280 0.276010 Ba\n0.838847 0.825783 0.720499 Ba\n0.633806 0.721294 0.435266 Tl\n0.195367 0.269267 0.563911 Tl\n0.857522 0.899006 0.910459 Zn\n0.971727 0.042539 0.082651 Zn\n0.389659 0.373170 0.842947 Co\n0.570879 0.608129 0.154630 Co\n0.311293 0.529971 0.999940 Co\n0.424940 0.870904 0.835603 O\n0.317274 0.311816 0.681399 O\n0.900443 0.378785 0.844821 O\n0.833317 0.762805 0.552978 O\n0.798866 0.581087 0.013752 O\n0.086437 0.628125 0.170230 O\n0.641496 0.677072 0.318844 O\n0.586318 0.110475 0.149194 O\n0.286303 0.223233 0.447154 O\n0.235454 0.042223 0.990672 O\n",
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"elements": [
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"Tl",
"Zn",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Tl-Zn",
"density": 6.9531563243273515,
"density_atomic": 0.06911925198609666,
"volume": 274.8872340780229,
"volume_molar": 8.71268219339433,
"formula_full": "Ba2 Tl2 Zn2 Co3 O10",
"formula_reduced": "Ba2Tl2Zn2Co3O10",
"formula_anonymous": "A2B2C2D3E10",
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"energy_above_hull": null,
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"decomposes_to": null,
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"energy_uncorrected": -99.51707903,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.5010748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.794000Z",
"spacegroup": 1
},
{
"id": "mp-1046939",
"created_at": "2022-09-04T14:45:52.722584Z",
"structure_string": "Ba2 Tl2 W4 O12\n1.0\n3.890571 0.000000 0.000000\n-0.007780 3.891643 0.000000\n-1.929466 -1.932439 22.598629\nBa Tl W O\n2 2 4 12\ndirect\n0.169474 0.162913 0.326751 Ba\n0.836483 0.838169 0.672877 Ba\n0.724572 0.718226 0.451202 Tl\n0.271851 0.265692 0.547962 Tl\n0.543729 0.541162 0.082204 W\n0.390795 0.393669 0.784928 W\n0.614131 0.607698 0.215215 W\n0.457750 0.460026 0.918524 W\n0.890917 0.392951 0.785778 O\n0.041763 0.539834 0.079480 O\n0.210878 0.226954 0.440409 O\n0.458959 0.961195 0.921046 O\n0.771681 0.790881 0.559072 O\n0.614661 0.107198 0.214641 O\n0.114485 0.607166 0.215480 O\n0.347411 0.349625 0.696006 O\n0.389482 0.893242 0.785048 O\n0.541763 0.040505 0.080866 O\n0.958420 0.460575 0.919730 O\n0.658632 0.651870 0.304275 O\n",
"nsites": 20,
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"elements": [
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"W",
"O"
],
"chemical_system": "Ba-O-Tl-W",
"density": 7.817270057993894,
"density_atomic": 0.05845229461132309,
"volume": 342.15936488018895,
"volume_molar": 10.302659288303493,
"formula_full": "Ba2 Tl2 W4 O12",
"formula_reduced": "BaTl(WO3)2",
"formula_anonymous": "ABC2D6",
"energy": -155.48831971,
"energy_per_atom": -7.774415985500001,
"energy_above_hull": null,
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"energy_uncorrected": -129.49231971,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:12.029000Z",
"spacegroup": 1
},
{
"id": "mp-1046584",
"created_at": "2022-09-04T14:43:19.654139Z",
"structure_string": "Ba2 Tl2 W3 O10\n1.0\n3.928133 0.000000 0.000000\n-0.095614 3.927295 0.000000\n-1.905289 -1.914282 19.074601\nBa Tl W O\n2 2 3 10\ndirect\n0.794352 0.839541 0.703715 Ba\n0.082606 0.158535 0.297338 Ba\n0.225925 0.281343 0.557484 Tl\n0.668280 0.727864 0.443446 Tl\n0.518174 0.595362 0.166964 W\n0.360957 0.401748 0.833646 W\n0.441809 0.497233 0.000521 W\n0.515942 0.094200 0.165560 O\n0.570162 0.644703 0.270290 O\n0.017488 0.594992 0.165887 O\n0.242448 0.217789 0.429787 O\n0.942352 0.497064 0.000405 O\n0.860907 0.400541 0.834961 O\n0.308385 0.351147 0.730462 O\n0.360742 0.902141 0.835273 O\n0.804373 0.779906 0.570809 O\n0.442515 0.997185 0.000400 O\n",
"nsites": 17,
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"elements": [
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"O"
],
"chemical_system": "Ba-O-Tl-W",
"density": 7.871686209536029,
"density_atomic": 0.057771514206393565,
"volume": 294.2626696483336,
"volume_molar": 10.424065982562615,
"formula_full": "Ba2 Tl2 W3 O10",
"formula_reduced": "Ba2Tl2W3O10",
"formula_anonymous": "A2B2C3D10",
"energy": -128.35907055,
"energy_per_atom": -7.5505335617647065,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -108.17507055,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.877000Z",
"spacegroup": 1
}
]
}