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{
"id": "jvasp-58194",
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{
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"structure_string": "Ca2 Co3 O8\n1.0\n4.715092 0.004466 -1.464399\n-0.850320 5.053760 -2.722461\n-0.009625 -0.011111 6.167101\nCa Co O\n2 3 8\ndirect\n0.670934 0.725404 0.450805 Ca\n0.329066 0.274598 0.549195 Ca\n0.500000 0.999999 0.000000 Co\n0.999999 0.743267 0.000000 Co\n0.999999 0.256734 0.000000 Co\n0.033596 0.397095 0.794189 O\n0.966404 0.602905 0.205811 O\n0.097857 0.904367 0.808734 O\n0.902144 0.095633 0.191266 O\n0.389496 0.320031 0.196369 O\n0.389496 0.876339 0.196369 O\n0.610505 0.123661 0.803632 O\n0.610505 0.679970 0.803632 O\n",
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{
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"updated_at": "2022-09-04T14:37:27.398511Z",
"structure_string": "Ca2 Cr3 O8\n1.0\n4.743615 -0.001871 -1.485069\n-0.871885 5.181929 -2.791506\n-0.003982 -0.038305 6.271711\nCa Cr O\n2 3 8\ndirect\n0.667099 0.726408 0.452815 Ca\n0.332903 0.273593 0.547184 Ca\n0.500002 0.999999 -0.000000 Cr\n1.000001 0.738721 -0.000000 Cr\n1.000000 0.261280 0.000000 Cr\n0.045651 0.399577 0.799156 O\n0.954352 0.600421 0.200843 O\n0.093563 0.901176 0.802353 O\n0.906439 0.098823 0.197646 O\n0.392405 0.321826 0.203048 O\n0.392406 0.881222 0.203048 O\n0.607598 0.118776 0.796951 O\n0.607598 0.678174 0.796951 O\n",
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{
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"structure_string": "Ca4 Fe6 O16\n1.0\n2.916342 -5.051252 0.000000\n2.916342 5.051252 -0.000000\n0.000000 0.000000 10.463000\nCa Fe O\n4 6 16\ndirect\n0.333333 0.666667 0.023440 Ca\n0.666667 0.333333 0.523440 Ca\n0.333333 0.666667 0.440044 Ca\n0.666667 0.333333 0.940044 Ca\n0.327108 0.163554 0.246396 Fe\n0.163554 0.836446 0.746396 Fe\n0.163554 0.327108 0.746396 Fe\n0.672892 0.836446 0.746396 Fe\n0.836446 0.672892 0.246396 Fe\n0.836446 0.163554 0.246396 Fe\n0.520640 0.479359 0.344564 O\n0.479359 0.958718 0.844564 O\n0.666667 0.333333 0.154280 O\n0.000000 0.000000 0.840392 O\n0.000000 0.000000 0.340392 O\n0.479359 0.520640 0.844564 O\n0.520640 0.041281 0.344564 O\n0.847990 0.152009 0.654156 O\n0.304019 0.152009 0.654156 O\n0.152009 0.304019 0.154156 O\n0.152009 0.847990 0.154156 O\n0.958718 0.479359 0.344564 O\n0.847990 0.695980 0.654156 O\n0.695980 0.847990 0.154156 O\n0.041281 0.520640 0.844564 O\n0.333333 0.666667 0.654280 O\n",
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{
"id": "jvasp-58602",
"created_at": "2022-09-04T14:37:29.479874Z",
"updated_at": "2022-09-04T14:37:29.479892Z",
"structure_string": "Mg4 Bi6 O16\n1.0\n3.449887 -5.975379 -0.000000\n3.449887 5.975379 0.000000\n0.000000 0.000000 8.929896\nMg Bi O\n4 6 16\ndirect\n0.666667 0.333333 0.974511 Mg\n0.333333 0.666667 0.474511 Mg\n0.666667 0.333333 0.648401 Mg\n0.333333 0.666667 0.148400 Mg\n0.167416 0.334832 0.764424 Bi\n0.832585 0.167416 0.264424 Bi\n0.334832 0.167416 0.264424 Bi\n0.832585 0.665169 0.264424 Bi\n0.665169 0.832585 0.764424 Bi\n0.167416 0.832585 0.764424 Bi\n0.473205 0.526795 0.617562 O\n0.946411 0.473206 0.117562 O\n0.333333 0.666667 0.908789 O\n0.000000 0.000000 0.136257 O\n0.000000 0.000000 0.636257 O\n0.526795 0.473205 0.117562 O\n0.053590 0.526795 0.617562 O\n0.197861 0.802139 0.330861 O\n0.197861 0.395722 0.330861 O\n0.395722 0.197861 0.830861 O\n0.802139 0.197861 0.830861 O\n0.473206 0.946411 0.617562 O\n0.604279 0.802140 0.330861 O\n0.802140 0.604279 0.830861 O\n0.526795 0.053590 0.117562 O\n0.666667 0.333333 0.408789 O\n",
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{
"id": "jvasp-57041",
"created_at": "2022-09-04T14:37:28.443842Z",
"updated_at": "2022-09-04T14:37:28.443863Z",
"structure_string": "Mg6 P4 O16\n1.0\n0.000000 5.918580 0.031073\n4.765563 0.000000 0.000000\n0.000000 -0.112217 -10.248971\nMg P O\n6 4 16\ndirect\n0.761567 0.513361 0.223156 Mg\n0.238433 0.013361 0.276844 Mg\n0.761567 0.986638 0.723156 Mg\n0.500000 0.000000 0.000000 Mg\n0.238432 0.486638 0.776844 Mg\n0.500000 0.500000 0.500000 Mg\n0.254703 0.575579 0.096414 P\n0.745297 0.075580 0.403587 P\n0.254703 0.924420 0.596414 P\n0.745297 0.424420 0.903587 P\n0.744292 0.188302 0.545222 O\n0.467482 0.769189 0.661455 O\n0.467482 0.730810 0.161455 O\n0.274092 0.245375 0.603587 O\n0.532517 0.269190 0.838546 O\n0.942593 0.192153 0.323664 O\n0.744292 0.311698 0.045222 O\n0.274092 0.254624 0.103587 O\n0.057407 0.692153 0.176336 O\n0.057406 0.807846 0.676336 O\n0.532518 0.230810 0.338546 O\n0.725907 0.754624 0.396413 O\n0.255708 0.688302 0.954778 O\n0.725907 0.745375 0.896413 O\n0.942593 0.307846 0.823664 O\n0.255708 0.811698 0.454778 O\n",
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"structure_string": "Co4 Mo6 O16\n1.0\n2.898536 -5.020413 -0.000000\n2.898536 5.020413 0.000000\n-0.000000 0.000000 9.794439\nCo Mo O\n4 6 16\ndirect\n0.666668 0.333334 0.053471 Co\n0.333334 0.666668 0.553471 Co\n0.666668 0.333334 0.484138 Co\n0.333334 0.666668 0.984138 Co\n0.707887 0.853944 0.251234 Mo\n0.853944 0.707887 0.751234 Mo\n0.853944 0.146058 0.751234 Mo\n0.146058 0.853944 0.251234 Mo\n0.292114 0.146057 0.751234 Mo\n0.146057 0.292114 0.251234 Mo\n0.510884 0.021767 0.632441 O\n0.489117 0.510884 0.132441 O\n0.666668 0.333334 0.856611 O\n0.000000 0.000000 0.107176 O\n0.000000 0.000000 0.607176 O\n0.489118 0.978234 0.132441 O\n0.510884 0.489117 0.632441 O\n0.830516 0.661033 0.369527 O\n0.338968 0.169485 0.369527 O\n0.169485 0.830516 0.869527 O\n0.169485 0.338968 0.869527 O\n0.978234 0.489118 0.632441 O\n0.830516 0.169485 0.369527 O\n0.661033 0.830516 0.869527 O\n0.021767 0.510884 0.132441 O\n0.333334 0.666668 0.356611 O\n",
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"structure_string": "Mn3 Zn2 O8\n1.0\n4.817736 0.213767 -1.107927\n-0.838413 4.982996 -2.684341\n0.279441 -0.189557 5.658965\nMn Zn O\n3 2 8\ndirect\n0.500001 1.000000 0.000001 Mn\n0.000000 0.744844 0.000000 Mn\n0.000000 0.255157 0.000000 Mn\n0.599442 0.707503 0.415004 Zn\n0.400559 0.292498 0.584995 Zn\n0.097668 0.393827 0.787655 O\n0.902334 0.606173 0.212344 O\n0.130401 0.899065 0.798130 O\n0.869600 0.100935 0.201870 O\n0.365701 0.341500 0.228807 O\n0.365702 0.887309 0.228808 O\n0.634300 0.112692 0.771192 O\n0.634300 0.658501 0.771192 O\n",
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"created_at": "2022-09-04T14:37:29.273271Z",
"updated_at": "2022-09-04T14:37:29.273290Z",
"structure_string": "Ca4 Sb6 O16\n1.0\n3.380397 -5.855020 0.000000\n3.380397 5.855020 0.000000\n-0.000000 -0.000000 10.107624\nCa Sb O\n4 6 16\ndirect\n0.666667 0.333333 0.968631 Ca\n0.333333 0.666667 0.468631 Ca\n0.666667 0.333333 0.607122 Ca\n0.333333 0.666667 0.107122 Ca\n0.165160 0.330320 0.755715 Sb\n0.834841 0.165160 0.255715 Sb\n0.330320 0.165160 0.255715 Sb\n0.834841 0.669681 0.255715 Sb\n0.669681 0.834841 0.755715 Sb\n0.165160 0.834841 0.755715 Sb\n0.474896 0.525105 0.637298 O\n0.949792 0.474896 0.137298 O\n0.333333 0.666667 0.872322 O\n0.000000 0.000000 0.153135 O\n0.000000 0.000000 0.653135 O\n0.525105 0.474896 0.137298 O\n0.050209 0.525105 0.637298 O\n0.164641 0.835360 0.342083 O\n0.164640 0.329281 0.342083 O\n0.329281 0.164640 0.842083 O\n0.835360 0.164641 0.842083 O\n0.474896 0.949792 0.637298 O\n0.670720 0.835360 0.342083 O\n0.835360 0.670720 0.842083 O\n0.525105 0.050209 0.137298 O\n0.666667 0.333333 0.372322 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Sb",
"O"
],
"chemical_system": "Ca-O-Sb",
"density": 4.7597621147071285,
"density_atomic": 0.0649827645991767,
"volume": 400.1060921364587,
"volume_molar": 9.267289252997243,
"formula_full": "Ca4 Sb6 O16",
"formula_reduced": "Ca2Sb3O8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.0506682415384616,
"spacegroup": 186
}
]
}