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{
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{
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{
"id": "jvasp-119683",
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"updated_at": "2022-09-04T14:38:52.443060Z",
"structure_string": "Zr4 Cr4 Ag4 S16\n1.0\n7.387239 0.019769 0.076491\n0.122001 7.386258 0.076491\n0.039747 0.039201 10.546718\nZr Cr Ag S\n4 4 4 16\ndirect\n-0.000125 0.249704 0.624781 Zr\n0.749704 -0.000125 0.374781 Zr\n0.499875 0.749704 0.124781 Zr\n0.249704 0.499875 0.874781 Zr\n0.000059 0.750066 0.625068 Cr\n0.750066 0.500059 0.875068 Cr\n0.250066 0.000059 0.375068 Cr\n0.500059 0.250066 0.125068 Cr\n0.985123 0.515195 0.250161 Ag\n0.485123 0.015195 0.750161 Ag\n0.515195 0.485123 0.500161 Ag\n0.015195 0.985123 0.000161 Ag\n0.772363 0.516214 0.644273 S\n0.992805 0.269668 0.868588 S\n0.227943 0.983841 0.605919 S\n0.516214 0.272363 0.894273 S\n0.269667 0.492805 0.118588 S\n0.507013 0.730135 0.881210 S\n0.730135 0.007013 0.131210 S\n0.769668 0.992805 0.618588 S\n0.272363 0.016214 0.144273 S\n0.492805 0.769668 0.368588 S\n0.727943 0.483841 0.105919 S\n0.016214 0.772363 0.394273 S\n0.983841 0.727943 0.855919 S\n0.007013 0.230135 0.381210 S\n0.483841 0.227943 0.355919 S\n0.230135 0.507013 0.631210 S\n",
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{
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"created_at": "2022-09-04T14:38:49.876700Z",
"updated_at": "2022-09-04T14:38:49.876734Z",
"structure_string": "Sm4 U4 Se6 O8\n1.0\n3.978779 -0.000000 0.000000\n0.000000 7.046214 0.000000\n-0.000000 -0.000000 14.956055\nSm U Se O\n4 4 6 8\ndirect\n-0.000000 0.707429 0.152885 Sm\n-0.000000 0.292570 0.847115 Sm\n-0.000000 0.207429 0.347115 Sm\n-0.000000 0.792570 0.652885 Sm\n0.500000 0.792432 0.424134 U\n0.500000 0.207567 0.575866 U\n0.500000 0.292433 0.075866 U\n0.500000 0.707567 0.924134 U\n0.000000 0.000000 0.000000 Se\n-0.000000 0.500000 0.500000 Se\n0.500000 0.996886 0.777762 Se\n0.500000 0.003113 0.222238 Se\n0.500000 0.496887 0.722238 Se\n0.500000 0.503113 0.277762 Se\n-0.000000 0.887488 0.388861 O\n-0.000000 0.112511 0.611139 O\n-0.000000 0.387489 0.111139 O\n-0.000000 0.612511 0.888861 O\n0.500000 0.638015 0.067220 O\n0.500000 0.361985 0.932780 O\n0.500000 0.138015 0.432780 O\n0.500000 0.861985 0.567220 O\n",
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{
"id": "jvasp-120738",
"created_at": "2022-09-04T14:38:51.868931Z",
"updated_at": "2022-09-04T14:38:51.868966Z",
"structure_string": "Mg4 Co4 Si4 O16\n1.0\n4.788804 -0.000000 0.000000\n0.000000 6.022726 0.000000\n-0.000000 -0.000000 10.174634\nMg Co Si O\n4 4 4 16\ndirect\n0.500000 0.000000 0.500000 Mg\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489262 0.750000 0.776644 Co\n0.010738 0.750000 0.276644 Co\n0.510737 0.250000 0.223355 Co\n0.989262 0.250000 0.723355 Co\n0.429936 0.250000 0.904389 Si\n0.070064 0.250000 0.404389 Si\n0.570063 0.750000 0.095610 Si\n0.929936 0.750000 0.595610 Si\n0.280119 0.469114 0.835322 O\n0.219881 0.030886 0.335322 O\n0.280119 0.030886 0.835322 O\n0.219881 0.469114 0.335322 O\n0.719881 0.530887 0.164678 O\n0.780118 0.969114 0.664678 O\n0.224739 0.250000 0.551987 O\n0.231204 0.750000 0.088112 O\n0.775261 0.750000 0.448013 O\n0.724738 0.750000 0.948012 O\n0.768795 0.250000 0.911888 O\n0.731204 0.250000 0.411888 O\n0.780118 0.530887 0.664678 O\n0.268795 0.750000 0.588112 O\n0.275261 0.250000 0.051987 O\n0.719881 0.969114 0.164678 O\n",
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{
"id": "jvasp-120516",
"created_at": "2022-09-04T14:38:52.485399Z",
"updated_at": "2022-09-04T14:38:52.485423Z",
"structure_string": "Na8 Ca4 Si2 P8\n1.0\n9.094383 -0.012606 0.164673\n-4.506472 7.899347 0.164673\n0.000508 0.000873 6.957960\nNa Ca Si P\n8 4 2 8\ndirect\n0.474266 0.942949 0.389212 Na\n0.942948 0.474265 0.889212 Na\n0.863638 0.719728 0.179357 Na\n0.283481 0.133450 0.227669 Na\n0.850949 0.140505 0.204483 Na\n0.133450 0.283481 0.727669 Na\n0.719728 0.863638 0.679357 Na\n0.140506 0.850950 0.704483 Na\n0.529641 0.479642 0.884918 Ca\n0.528142 0.052940 0.890431 Ca\n0.052941 0.528142 0.390431 Ca\n0.479642 0.529641 0.384918 Ca\n0.662849 0.329929 0.499945 Si\n0.329929 0.662849 -0.000055 Si\n0.390542 0.201528 0.624167 P\n0.659186 0.335169 0.169505 P\n0.335169 0.659186 0.669505 P\n0.201529 0.390542 0.124167 P\n0.610073 0.802864 0.089346 P\n0.201544 0.807099 0.104956 P\n0.802864 0.610073 0.589346 P\n0.807098 0.201543 0.604956 P\n",
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"structure_string": "Zr1 Cr1 Cu1 S4\n1.0\n6.165402 0.022818 3.087566\n5.106916 3.454289 3.087566\n0.108728 0.033539 6.047609\nZr Cr Cu S\n1 1 1 4\ndirect\n0.755325 0.755326 0.232537 Zr\n0.244694 0.244695 0.771844 Cr\n0.497605 0.497606 0.477610 Cu\n0.382347 0.382348 0.935438 S\n0.623006 0.623007 0.039775 S\n0.865795 0.865796 0.487461 S\n0.131227 0.131228 0.555339 S\n",
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{
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"created_at": "2022-09-04T14:38:52.506260Z",
"updated_at": "2022-09-04T14:38:52.506275Z",
"structure_string": "Fe2 Mo2 Cl2 O8\n1.0\n4.697962 0.016434 0.000000\n-0.115497 6.572319 0.000000\n-0.000000 -0.000000 6.570332\nFe Mo Cl O\n2 2 2 8\ndirect\n0.234988 0.257546 0.250000 Fe\n0.765010 0.742454 0.750000 Fe\n-0.000023 0.248302 0.750000 Mo\n0.000022 0.751698 0.250000 Mo\n0.727408 0.227526 0.250000 Cl\n0.272590 0.772473 0.750000 Cl\n0.222642 0.973006 0.250000 O\n0.777357 0.026994 0.750000 O\n0.231132 0.538245 0.250000 O\n0.768867 0.461755 0.750000 O\n0.774090 0.741669 0.468176 O\n0.774090 0.741669 0.031823 O\n0.225909 0.258331 0.968176 O\n0.225909 0.258331 0.531823 O\n",
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{
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"structure_string": "Li8 V4 O4 F12\n1.0\n5.862072 -0.004363 0.000000\n-0.154895 8.459350 0.000021\n-0.000013 0.000000 5.817730\nLi V O F\n8 4 4 12\ndirect\n0.506896 -0.001320 0.500000 Li\n0.006836 0.498711 -0.000000 Li\n0.999006 0.007418 0.500000 Li\n0.498957 0.507400 -0.000000 Li\n0.219983 0.117100 -0.000000 Li\n0.720007 0.617103 0.500000 Li\n0.275742 0.371290 0.500000 Li\n0.775737 0.871288 -0.000001 Li\n0.245815 0.749995 0.738918 V\n0.245816 0.749995 0.261082 V\n0.745810 0.249996 0.238919 V\n0.745810 0.249996 0.761080 V\n0.470806 0.757527 0.500000 O\n0.970798 0.257539 0.000001 O\n0.052599 0.745980 0.000000 O\n0.552599 0.245968 0.499999 O\n0.992472 0.245945 0.500001 F\n0.492471 0.745935 0.000000 F\n0.491152 0.254607 -0.000001 F\n-0.008844 0.754619 0.499999 F\n0.755461 0.011712 0.743636 F\n0.255426 0.511712 0.243641 F\n0.755459 0.011712 0.256363 F\n0.255425 0.511712 0.756359 F\n0.744426 0.489017 0.232717 F\n0.244450 0.989014 0.732715 F\n0.744426 0.489017 0.767284 F\n0.244448 0.989015 0.267285 F\n",
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{
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"created_at": "2022-09-04T14:38:52.511987Z",
"updated_at": "2022-09-04T14:38:52.512016Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.842429 -0.017609 0.041628\n0.029392 4.977539 0.130239\n-0.205899 -0.198308 14.019817\nLi Mn Co O\n7 2 3 12\ndirect\n0.000111 0.340349 0.175585 Li\n0.499802 0.161337 0.344408 Li\n0.999824 0.993363 0.493643 Li\n0.499924 0.839266 0.657221 Li\n0.000033 0.662950 0.826690 Li\n0.500106 0.496820 0.000080 Li\n-0.000089 0.668411 0.340547 Li\n0.000082 0.000196 -0.002453 Mn\n0.500075 0.824714 0.172691 Mn\n-0.000031 0.335549 0.666599 Co\n0.500031 0.164078 0.831816 Co\n0.499922 0.504935 0.497613 Co\n0.500121 0.849414 0.918536 O\n0.500055 0.144572 0.074809 O\n0.000039 0.987605 0.239492 O\n0.499881 0.815758 0.424782 O\n-0.000090 0.638098 0.581668 O\n0.499960 0.469896 0.747903 O\n0.000014 0.306043 0.912539 O\n0.500095 0.523812 0.240663 O\n-0.000044 0.350120 0.427694 O\n0.499992 0.200988 0.590219 O\n0.000044 0.028699 0.754109 O\n0.000137 0.693027 0.083150 O\n",
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{
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"created_at": "2022-09-04T14:38:52.514283Z",
"updated_at": "2022-09-04T14:38:52.514309Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n5.755915 -0.019910 -0.000069\n0.019749 6.058969 -0.000005\n0.000104 0.000006 8.648422\nLi Mn O F\n4 8 12 4\ndirect\n0.969146 -0.000031 0.024198 Li\n0.469146 -0.000031 0.225802 Li\n0.530855 0.500032 0.524198 Li\n0.030854 0.500032 0.725802 Li\n0.500000 0.750001 0.875001 Mn\n0.500000 0.250000 0.875000 Mn\n0.251430 0.000021 0.615482 Mn\n0.748570 0.499980 0.134518 Mn\n0.000000 0.250000 0.375000 Mn\n0.248569 0.499980 0.115483 Mn\n0.751431 0.000021 0.634517 Mn\n0.000000 0.750000 0.375000 Mn\n0.998516 0.214104 0.599649 O\n0.998450 0.785933 0.599647 O\n0.498450 0.785933 0.650353 O\n0.498515 0.214105 0.650351 O\n0.001485 0.285896 0.150352 O\n0.501551 0.714068 0.099647 O\n0.200525 0.000037 0.364506 O\n0.501485 0.285896 0.099649 O\n0.700525 0.000038 0.885493 O\n0.299474 0.499964 0.864506 O\n0.799474 0.499963 0.385494 O\n0.001550 0.714068 0.150354 O\n0.214754 -0.000055 0.881667 F\n0.714754 -0.000056 0.368332 F\n0.285246 0.500056 0.381668 F\n0.785246 0.500057 0.868332 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.047921464664339,
"density_atomic": 0.09283316547736263,
"volume": 301.6163442883761,
"volume_molar": 6.487057431504368,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy_above_hull": 2.3467907521798037,
"spacegroup": 62
}
]
}