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{
"id": "jvasp-29526",
"created_at": "2022-09-04T14:37:12.954380Z",
"updated_at": "2022-09-04T14:37:12.954412Z",
"structure_string": "Zn2 Te2 Mo2 O12\n1.0\n5.073319 0.000000 0.000000\n0.000000 5.302659 0.000000\n0.000000 0.000000 8.924802\nZn Te Mo O\n2 2 2 12\ndirect\n0.500000 0.500000 0.522844 Zn\n0.000000 0.000000 0.477156 Zn\n0.000000 0.500000 0.251452 Te\n0.500000 0.000000 0.748547 Te\n0.000000 0.500000 0.811513 Mo\n0.500000 0.000000 0.188487 Mo\n0.761068 0.177609 0.291361 O\n0.238932 0.822391 0.291361 O\n0.722447 0.175486 0.607147 O\n0.261068 0.322391 0.708639 O\n0.846038 0.286463 0.927702 O\n0.738932 0.677609 0.708639 O\n0.277553 0.824515 0.607147 O\n0.153962 0.713537 0.927702 O\n0.777553 0.675486 0.392853 O\n0.222447 0.324515 0.392853 O\n0.653962 0.786463 0.072298 O\n0.346038 0.213537 0.072298 O\n",
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{
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"structure_string": "Sr2 Li2 Ni2 F12\n1.0\n2.567985 -4.447881 -0.000000\n2.567985 4.447881 -0.000000\n-0.000000 -0.000000 10.417110\nSr Li Ni F\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666666 0.333332 0.750000 Li\n0.333332 0.666666 0.250000 Li\n0.333332 0.666666 0.750000 Ni\n0.666666 0.333332 0.250000 Ni\n0.018001 0.638582 0.645890 F\n0.379419 0.361417 0.145890 F\n0.620579 0.981997 0.645890 F\n0.018001 0.379420 0.854110 F\n0.620579 0.638581 0.854110 F\n0.379420 0.018001 0.354110 F\n0.638581 0.620579 0.354110 F\n0.638582 0.018001 0.145890 F\n0.981997 0.361416 0.354110 F\n0.361416 0.981997 0.854110 F\n0.361417 0.379419 0.645890 F\n0.981997 0.620579 0.145890 F\n",
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{
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"structure_string": "Li2 Al2 Pd2 F12\n1.0\n2.512183 -4.351229 0.000000\n2.512183 4.351229 0.000000\n-0.000000 -0.000000 9.144785\nLi Al Pd F\n2 2 2 12\ndirect\n0.333332 0.666666 0.250000 Li\n0.666666 0.333332 0.750000 Li\n0.666666 0.333332 0.250000 Al\n0.333332 0.666666 0.750000 Al\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.975202 0.346932 0.361691 F\n0.024797 0.371729 0.861691 F\n0.653067 0.628270 0.361691 F\n0.371729 0.346932 0.138308 F\n0.975202 0.628269 0.138308 F\n0.346932 0.371729 0.638308 F\n0.628269 0.975202 0.638308 F\n0.346932 0.975202 0.861691 F\n0.024797 0.653067 0.638308 F\n0.653067 0.024797 0.138308 F\n0.371729 0.024797 0.361691 F\n0.628270 0.653067 0.861691 F\n",
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{
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"updated_at": "2022-09-04T14:37:01.297577Z",
"structure_string": "Co2 Te2 Mo2 O12\n1.0\n0.000022 5.056775 -0.000632\n5.279773 0.000023 0.000003\n-0.000006 -0.001111 -8.844127\nCo Te Mo O\n2 2 2 12\ndirect\n0.750001 0.000007 0.528047 Co\n0.249999 0.500005 0.471954 Co\n0.750007 0.500008 0.749977 Te\n0.249992 0.000008 0.250024 Te\n0.749995 0.500008 0.191931 Mo\n0.250003 0.000009 0.808067 Mo\n0.014104 0.323400 0.295692 O\n0.524782 0.677865 0.607619 O\n0.901233 0.715184 0.073535 O\n0.598764 0.284833 0.073537 O\n0.975234 0.322136 0.607626 O\n0.985893 0.823398 0.704309 O\n0.024764 0.822137 0.392376 O\n0.401236 0.784831 0.926463 O\n0.475216 0.177866 0.392383 O\n0.514126 0.176611 0.704316 O\n0.098765 0.215183 0.926464 O\n0.485872 0.676611 0.295683 O\n",
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{
"id": "jvasp-29516",
"created_at": "2022-09-04T14:36:50.786235Z",
"updated_at": "2022-09-04T14:36:50.786259Z",
"structure_string": "Cd2 Te2 Mo2 O12\n1.0\n5.316959 0.000000 0.000000\n0.000000 5.316959 -0.000000\n0.000000 0.000000 9.105014\nCd Te Mo O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.762831 Te\n0.000000 0.500000 0.237169 Te\n0.500000 0.000000 0.183130 Mo\n0.000000 0.500000 0.816870 Mo\n0.818296 0.681704 0.932690 O\n0.306112 0.193889 0.625967 O\n0.283116 0.216884 0.284193 O\n0.693889 0.806112 0.625967 O\n0.216884 0.716884 0.715806 O\n0.193889 0.693889 0.374032 O\n0.806112 0.306112 0.374032 O\n0.181704 0.318296 0.932690 O\n0.318296 0.818296 0.067310 O\n0.681704 0.181704 0.067310 O\n0.783116 0.283116 0.715806 O\n0.716884 0.783116 0.284193 O\n",
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{
"id": "jvasp-43045",
"created_at": "2022-09-04T14:38:09.767086Z",
"updated_at": "2022-09-04T14:38:09.767117Z",
"structure_string": "Li2 Ta2 W2 O12\n1.0\n3.686445 -2.125769 -5.990308\n0.000000 4.230537 -5.982883\n3.686445 2.125769 5.990308\nLi Ta W O\n2 2 2 12\ndirect\n0.124999 0.625000 0.375000 Li\n0.624999 0.625000 0.874999 Li\n0.124999 0.625000 0.875000 Ta\n0.124999 0.125000 0.874999 Ta\n0.125000 0.125000 0.375000 W\n0.624999 0.125000 0.874999 W\n0.807416 0.190444 0.814031 O\n0.064032 0.433829 0.557417 O\n0.200212 0.799787 0.799787 O\n0.819688 0.180311 0.180310 O\n0.049786 0.450213 0.950213 O\n0.185967 0.816172 0.192583 O\n0.185967 0.190444 0.192583 O\n0.807416 0.816172 0.814032 O\n0.442582 0.059556 0.935967 O\n0.442582 0.433829 0.935967 O\n0.430310 0.069689 0.569688 O\n0.064032 0.059556 0.557417 O\n",
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{
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"created_at": "2022-09-04T14:38:08.005055Z",
"updated_at": "2022-09-04T14:38:08.005088Z",
"structure_string": "Li2 V2 W2 O12\n1.0\n5.072460 0.016854 0.006999\n1.290336 6.625358 -0.014411\n2.410500 2.541825 6.336900\nLi V W O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000001 0.500000 Li\n0.046717 0.350004 0.230073 V\n0.953284 0.649995 0.769927 V\n0.449443 0.647306 0.265028 W\n0.550558 0.352693 0.734973 W\n0.745220 0.436842 0.435364 O\n0.244326 0.438233 0.936294 O\n0.440328 0.104110 0.774586 O\n0.951201 0.111213 0.280775 O\n0.048801 0.888786 0.719225 O\n0.755676 0.561766 0.063707 O\n0.254781 0.563157 0.564637 O\n0.683871 0.694952 0.662672 O\n0.316130 0.305047 0.337328 O\n0.170231 0.724154 0.148818 O\n0.559673 0.895889 0.225414 O\n0.829770 0.275845 0.851182 O\n",
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{
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"created_at": "2022-09-04T14:38:27.184365Z",
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"structure_string": "Ba1 Na1 H6 Ir1\n1.0\n4.769322 -0.000000 2.753569\n1.589774 4.496560 2.753569\n-0.000000 -0.000000 5.507138\nBa Na H Ir\n1 1 6 1\ndirect\n0.749999 0.750000 0.750001 Ba\n0.250000 0.250000 0.250000 Na\n0.782298 0.217702 0.217702 H\n0.217701 0.782298 0.217702 H\n0.782297 0.782298 0.217703 H\n0.217701 0.782298 0.782299 H\n0.782298 0.217702 0.782299 H\n0.217702 0.217702 0.782299 H\n0.000000 0.000000 0.000000 Ir\n",
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{
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"structure_string": "Li3 Mn3 Fe3 F18\n1.0\n4.284180 -7.420418 -0.000000\n4.284180 7.420418 0.000000\n0.000000 0.000000 4.644262\nLi Mn Fe F\n3 3 3 18\ndirect\n-0.000000 0.701889 0.500000 Li\n0.701889 -0.000000 0.500000 Li\n0.298111 0.298111 0.500000 Li\n0.361803 -0.000000 0.000000 Mn\n0.638197 0.638197 0.000000 Mn\n-0.000000 0.361803 0.000000 Mn\n0.333333 0.666667 0.502680 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.497319 Fe\n0.419955 0.543862 0.731389 F\n0.455641 0.220767 0.724267 F\n0.220767 0.455641 0.275733 F\n0.234874 0.779233 0.275733 F\n0.544359 0.765126 0.275733 F\n0.456138 0.876093 0.731389 F\n0.123907 0.580045 0.731389 F\n0.543862 0.419955 0.268611 F\n0.100516 0.212621 0.776143 F\n0.580045 0.123907 0.268611 F\n0.112105 0.899484 0.776143 F\n0.765126 0.544359 0.724267 F\n0.787378 0.887894 0.776143 F\n0.899484 0.112105 0.223856 F\n0.887894 0.787378 0.223856 F\n0.212621 0.100516 0.223856 F\n0.876093 0.456138 0.268611 F\n0.779233 0.234874 0.724267 F\n",
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"structure_string": "Li3 Ti3 Co3 F18\n1.0\n8.624911 -0.000000 0.000000\n-4.312455 7.469393 0.000000\n-0.000000 -0.000000 4.598238\nLi Ti Co F\n3 3 3 18\ndirect\n0.683268 0.000000 0.500000 Li\n0.000000 0.683268 0.500000 Li\n0.316732 0.316732 0.500000 Li\n0.338882 0.000000 -0.000000 Ti\n0.000000 0.338882 -0.000000 Ti\n0.661118 0.661118 -0.000000 Ti\n0.333334 0.666666 0.497672 Co\n0.666667 0.333333 0.502329 Co\n0.000000 0.000000 0.000000 Co\n0.122078 0.886826 0.244079 F\n0.772356 0.561727 0.249363 F\n0.210629 0.438273 0.750638 F\n0.789371 0.227644 0.249363 F\n0.438273 0.210629 0.249363 F\n0.886826 0.122078 0.755922 F\n0.877922 0.764748 0.755922 F\n0.235252 0.113174 0.755922 F\n0.554260 0.450390 0.752437 F\n0.113174 0.235252 0.244079 F\n0.896130 0.445740 0.752437 F\n0.227644 0.789371 0.750638 F\n0.445740 0.896130 0.247563 F\n0.549610 0.103870 0.752437 F\n0.450390 0.554260 0.247563 F\n0.103870 0.549610 0.247563 F\n0.764748 0.877922 0.244079 F\n0.561727 0.772356 0.750638 F\n",
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"structure_string": "Li2 Mo2 I2 O12\n1.0\n0.000000 5.455142 -0.010305\n5.312516 0.000000 0.000000\n0.000000 -2.634330 -8.572233\nLi Mo I O\n2 2 2 12\ndirect\n0.992366 0.685480 0.582446 Li\n0.007634 0.185480 0.417554 Li\n0.235843 0.386389 0.965417 Mo\n0.764157 0.886389 0.034583 Mo\n0.372094 0.621178 0.337311 I\n0.627905 0.121177 0.662689 I\n0.112265 0.534646 0.416420 O\n0.512358 0.677628 0.045101 O\n0.648006 0.515825 0.495749 O\n0.643852 0.836174 0.785937 O\n0.021699 0.667018 0.047415 O\n0.356147 0.336174 0.214063 O\n0.887735 0.034646 0.583580 O\n0.487641 0.177627 0.954899 O\n0.142797 0.519546 0.781018 O\n0.351994 0.015824 0.504252 O\n0.978300 0.167018 0.952585 O\n0.857202 0.019546 0.218983 O\n",
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"density_atomic": 0.07241360739292615,
"volume": 248.5720660528557,
"volume_molar": 8.31631094874619,
"formula_full": "Li2 Mo2 I2 O12",
"formula_reduced": "LiMoIO6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 2.5667436861111117,
"spacegroup": 4
}
]
}