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{
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{
"id": "mp-1215648",
"created_at": "2022-09-04T14:39:19.587356Z",
"structure_string": "Zn4 Te3 O1\n1.0\n-2.948231 -2.948231 0.000000\n0.000000 2.948231 -2.948231\n8.727484 -8.727484 -5.779253\nZn Te O\n4 3 1\ndirect\n0.988671 0.977341 0.966012 Zn\n0.746192 0.492384 0.238575 Zn\n0.504263 0.008525 0.512788 Zn\n0.263368 0.526736 0.790105 Zn\n0.054262 0.108524 0.162786 Te\n0.811895 0.623790 0.435686 Te\n0.569669 0.139339 0.709008 Te\n0.311680 0.623361 0.935041 O\n",
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"density": 5.430356085049847,
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"volume": 201.95338307276594,
"volume_molar": 15.202396247779973,
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{
"id": "mp-1228616",
"created_at": "2022-09-04T14:39:19.589158Z",
"structure_string": "Ba4 Pb8 S12 O48\n1.0\n8.711293 0.000000 0.000000\n-0.042620 9.037195 0.000000\n-0.043276 -1.127010 13.124007\nBa Pb S O\n4 8 12 48\ndirect\n0.682001 0.688674 0.969252 Ba\n0.683179 0.023416 0.635923 Ba\n0.682982 0.356343 0.304042 Ba\n0.181679 0.810501 0.030178 Ba\n0.188510 0.136932 0.693463 Pb\n0.188968 0.470048 0.360369 Pb\n0.305006 0.305482 0.025242 Pb\n0.304158 0.635956 0.693516 Pb\n0.304147 0.969429 0.361588 Pb\n0.806902 0.196667 0.971882 Pb\n0.809723 0.528619 0.639396 Pb\n0.805965 0.861907 0.306988 Pb\n0.942855 0.206995 0.478545 S\n0.940113 0.539658 0.146098 S\n0.940068 0.874505 0.810941 S\n0.431945 0.295035 0.522472 S\n0.434530 0.626316 0.189926 S\n0.434655 0.961943 0.854290 S\n0.064308 0.129179 0.189578 S\n0.065578 0.457356 0.853752 S\n0.065111 0.793538 0.521673 S\n0.565520 0.040717 0.145357 S\n0.563080 0.372413 0.811000 S\n0.562923 0.706053 0.478246 S\n0.093803 0.145899 0.447893 O\n0.092493 0.483429 0.113554 O\n0.092476 0.812529 0.784405 O\n0.589070 0.348461 0.549264 O\n0.590510 0.681055 0.218683 O\n0.590606 0.018612 0.881176 O\n0.911465 0.185016 0.217787 O\n0.914188 0.517305 0.883891 O\n0.911924 0.850062 0.549606 O\n0.413186 0.980592 0.115449 O\n0.410766 0.311938 0.781007 O\n0.410534 0.646093 0.447826 O\n0.813122 0.114150 0.432061 O\n0.812412 0.444594 0.099494 O\n0.812485 0.780417 0.763018 O\n0.310072 0.391862 0.570938 O\n0.311189 0.724660 0.235437 O\n0.311293 0.055586 0.904684 O\n0.191251 0.223516 0.236474 O\n0.195053 0.548444 0.899412 O\n0.191755 0.888213 0.569148 O\n0.693334 0.949721 0.099943 O\n0.692170 0.282431 0.766110 O\n0.691856 0.616023 0.433179 O\n0.927772 0.215252 0.592549 O\n0.927769 0.545825 0.260106 O\n0.919421 0.885584 0.924425 O\n0.411374 0.287121 0.408566 O\n0.418405 0.614433 0.076172 O\n0.412290 0.957187 0.740592 O\n0.082140 0.973716 0.222343 O\n0.080280 0.301766 0.886832 O\n0.082335 0.638508 0.555034 O\n0.580701 0.196348 0.112424 O\n0.578627 0.528182 0.778384 O\n0.578628 0.862025 0.445315 O\n0.081694 0.121032 0.075005 O\n0.079785 0.450029 0.738990 O\n0.083113 0.785977 0.407233 O\n0.581072 0.048669 0.260164 O\n0.578512 0.380601 0.925952 O\n0.578197 0.714445 0.592957 O\n0.927846 0.361933 0.446299 O\n0.919583 0.694651 0.115580 O\n0.927480 0.028433 0.776911 O\n0.411422 0.140368 0.554963 O\n0.412197 0.473112 0.224614 O\n0.418439 0.806513 0.884431 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 5.399600075787273,
"density_atomic": 0.06968667903887722,
"volume": 1033.1960281796785,
"volume_molar": 8.641738769959655,
"formula_full": "Ba4 Pb8 S12 O48",
"formula_reduced": "BaPb2(SO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -480.96002184,
"energy_per_atom": -6.680000303333333,
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"updated_at": "2021-11-28T01:34:38.300000Z",
"spacegroup": 1
},
{
"id": "mp-1539317",
"created_at": "2022-09-04T14:39:19.678810Z",
"structure_string": "Ta4 O10\n1.0\n3.871206 -0.000002 0.000001\n0.000002 3.904435 -0.000105\n0.000005 0.000347 13.128448\nTa O\n4 10\ndirect\n0.018571 0.976674 0.145832 Ta\n0.518571 0.023324 0.354167 Ta\n0.518570 0.023321 0.645831 Ta\n0.018570 0.976681 0.854169 Ta\n0.518573 0.998334 0.184978 O\n0.018573 0.001661 0.315023 O\n0.018572 0.001664 0.684977 O\n0.518572 0.998341 0.815022 O\n0.018566 0.493022 0.851538 O\n0.518568 0.506972 0.648462 O\n0.518568 0.506977 0.351538 O\n0.518574 0.005038 0.500000 O\n0.018574 0.994962 0.999999 O\n0.018569 0.493027 0.148461 O\n",
"nsites": 14,
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"elements": [
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"chemical_system": "O-Ta",
"density": 7.395679992592106,
"density_atomic": 0.07055213613974512,
"volume": 198.43481382717744,
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"formula_full": "Ta4 O10",
"formula_reduced": "Ta2O5",
"formula_anonymous": "A2B5",
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"updated_at": "2021-11-28T01:34:26.802000Z",
"spacegroup": 59
},
{
"id": "mp-1233817",
"created_at": "2022-09-04T14:39:19.558638Z",
"structure_string": "Ca1 Mn6 O5 F7\n1.0\n-4.732381 4.650622 2.974152\n0.554666 5.205354 -2.990216\n-5.619401 -0.691354 -3.247071\nCa Mn O F\n1 6 5 7\ndirect\n0.660321 0.333016 0.824129 Ca\n0.846612 0.745840 0.601177 Mn\n0.669505 0.338658 0.329465 Mn\n0.317936 0.765834 0.614106 Mn\n0.155775 0.311251 0.334344 Mn\n0.501568 0.927760 0.109855 Mn\n0.001371 0.955312 0.044111 Mn\n0.610380 0.592822 0.549086 O\n0.958025 0.203016 0.249278 O\n0.713680 0.090398 0.113018 O\n0.029854 0.834170 0.761766 O\n0.306754 0.990983 0.396720 O\n0.650171 0.072534 0.607012 F\n0.360114 0.276953 0.015686 F\n0.307476 0.846340 0.943339 F\n0.365871 0.446306 0.408182 F\n0.670949 0.591866 0.047552 F\n0.967923 0.389260 0.655921 F\n0.016826 0.673099 0.280668 F\n",
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"elements": [
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"density": 3.6909741783508654,
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"volume": 262.14840214932497,
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"formula_full": "Ca1 Mn6 O5 F7",
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"formula_anonymous": "AB5C6D7",
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"updated_at": "2021-11-28T01:34:41.015000Z",
"spacegroup": 1
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{
"id": "mp-1219063",
"created_at": "2022-09-04T14:39:19.567671Z",
"structure_string": "Sm1 Gd3 Al4 O12\n1.0\n7.517666 0.000000 0.000000\n0.000000 5.285613 0.000000\n0.000000 0.009700 5.368936\nSm Gd Al O\n1 3 4 12\ndirect\n0.500000 0.490711 0.541070 Sm\n0.500000 0.009032 0.043411 Gd\n0.000000 0.508874 0.456265 Gd\n0.000000 0.991304 0.957138 Gd\n0.249489 0.499744 0.999935 Al\n0.750546 0.000171 0.500016 Al\n0.750511 0.499744 0.999935 Al\n0.249454 0.000171 0.500016 Al\n0.500000 0.574027 0.986135 O\n0.500000 0.929987 0.482658 O\n0.000000 0.426188 0.016397 O\n0.000000 0.074202 0.518455 O\n0.289273 0.211514 0.789111 O\n0.713130 0.287120 0.287538 O\n0.789467 0.787859 0.211553 O\n0.210676 0.711429 0.711083 O\n0.210533 0.787859 0.211553 O\n0.789324 0.711429 0.711083 O\n0.710727 0.211514 0.789111 O\n0.286870 0.287120 0.287538 O\n",
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"elements": [
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"formula_full": "Sm1 Gd3 Al4 O12",
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{
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"structure_string": "Fe1 Ni3\n1.0\n-1.766979 1.766979 3.539592\n1.766979 -1.766979 3.539592\n1.766979 1.766979 -3.539592\nFe Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Ni\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n",
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"formula_full": "Fe1 Ni3",
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{
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"structure_string": "Cs4 Ag2 As2 S8\n1.0\n6.934447 0.000000 0.000000\n2.378582 6.957983 0.000000\n3.043192 2.431964 10.653609\nCs Ag As S\n4 2 2 8\ndirect\n0.762062 0.513828 0.188613 Cs\n0.269952 0.239675 0.403741 Cs\n0.237938 0.486172 0.811387 Cs\n0.730048 0.760325 0.596259 Cs\n0.638444 0.082016 0.078343 Ag\n0.361556 0.917984 0.921657 Ag\n0.140007 0.865304 0.231058 As\n0.859993 0.134696 0.768942 As\n0.794910 0.949340 0.271177 S\n0.254434 0.742480 0.406068 S\n0.258369 0.645950 0.113706 S\n0.741631 0.354050 0.886294 S\n0.757032 0.867616 0.879576 S\n0.205090 0.050660 0.728823 S\n0.745566 0.257520 0.593932 S\n0.242968 0.132384 0.120424 S\n",
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"formula_full": "Cs4 Ag2 As2 S8",
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{
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"structure_string": "Sr2 F4\n1.0\n2.075840 -3.595460 0.000000\n2.075840 3.595460 0.000000\n0.000000 0.000000 5.871488\nSr F\n2 4\ndirect\n0.333333 0.666667 0.250000 Sr\n0.666667 0.333333 0.750000 Sr\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n0.333333 0.666667 0.750000 F\n0.666667 0.333333 0.250000 F\n",
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"density": 4.7599274141250865,
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"volume": 87.64487199100273,
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"updated_at": "2021-11-28T01:34:41.788000Z",
"spacegroup": 194
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{
"id": "mp-1521000",
"created_at": "2022-09-04T14:39:19.581817Z",
"structure_string": "Ba4 Sr4 Ce4 Zr4 O24\n1.0\n8.603131 0.000000 0.000000\n0.000000 8.611446 0.000000\n0.000000 0.000000 8.619080\nBa Sr Ce Zr O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.750022 0.752790 0.750451 Ce\n0.249978 0.247210 0.750451 Ce\n0.249978 0.752790 0.249550 Ce\n0.750022 0.247210 0.249550 Ce\n0.249878 0.246903 0.249469 Zr\n0.750122 0.753097 0.249469 Zr\n0.750122 0.246903 0.750531 Zr\n0.249878 0.753097 0.750531 Zr\n0.007639 0.209490 0.286041 O\n0.992361 0.790510 0.286041 O\n0.992361 0.209490 0.713959 O\n0.007639 0.790510 0.713959 O\n0.285444 0.006694 0.208900 O\n0.285444 0.993306 0.791100 O\n0.714556 0.993306 0.208900 O\n0.714556 0.006694 0.791100 O\n0.209915 0.282398 0.007631 O\n0.790085 0.282398 0.992369 O\n0.209915 0.717602 0.992369 O\n0.790085 0.717602 0.007631 O\n0.493388 0.276055 0.222964 O\n0.506612 0.723945 0.222964 O\n0.506612 0.276055 0.777036 O\n0.493388 0.723945 0.777036 O\n0.225416 0.492213 0.277820 O\n0.225416 0.507787 0.722180 O\n0.774584 0.507787 0.277820 O\n0.774584 0.492213 0.722180 O\n0.285433 0.214517 0.492648 O\n0.714567 0.214517 0.507352 O\n0.285433 0.785483 0.507352 O\n0.714567 0.785483 0.492648 O\n",
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{
"id": "mp-556585",
"created_at": "2022-09-04T14:39:19.589588Z",
"structure_string": "Mn4 F8\n1.0\n5.018813 0.000000 0.000000\n0.000000 5.463167 0.000000\n0.000000 0.000000 5.937368\nMn F\n4 8\ndirect\n0.500000 0.750000 0.667989 Mn\n0.000000 0.250000 0.832011 Mn\n0.500000 0.250000 0.332011 Mn\n0.000000 0.750000 0.167989 Mn\n0.726509 0.079772 0.609086 F\n0.226509 0.920228 0.890914 F\n0.773491 0.579772 0.890914 F\n0.273491 0.420228 0.609086 F\n0.726509 0.579772 0.390914 F\n0.226509 0.420228 0.109086 F\n0.773491 0.079772 0.109086 F\n0.273491 0.920228 0.390914 F\n",
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"volume": 162.7943987600878,
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{
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}