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{
"id": "jvasp-50694",
"created_at": "2022-09-04T14:37:51.681067Z",
"updated_at": "2022-09-04T14:37:51.681087Z",
"structure_string": "Li4 Cu2 F8\n1.0\n0.000000 2.960398 0.304805\n9.342982 0.000000 0.000000\n0.000000 -1.797382 -5.196993\nLi Cu F\n4 2 8\ndirect\n0.748569 0.651323 0.965011 Li\n0.251433 0.151323 0.534989 Li\n0.748569 0.848677 0.465011 Li\n0.251433 0.348677 0.034989 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.019784 0.676653 0.687012 F\n0.019783 0.823346 0.187013 F\n0.573092 0.437578 0.802026 F\n0.426910 0.937578 0.697975 F\n0.573091 0.062422 0.302026 F\n0.426910 0.562422 0.197975 F\n-0.019783 0.176654 0.812987 F\n-0.019783 0.323346 0.312987 F\n",
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{
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"structure_string": "Li4 Si2 O6\n1.0\n4.708958 0.000000 0.000000\n0.000000 4.663768 -2.678341\n0.000000 0.004695 5.407833\nLi Si O\n4 2 6\ndirect\n0.007160 0.831066 0.349088 Li\n0.507160 0.168936 0.650912 Li\n0.507160 0.518024 0.349088 Li\n0.007160 0.481978 0.650912 Li\n0.501200 0.826734 0.000000 Si\n0.001200 0.173266 0.000000 Si\n0.856178 0.882906 0.000000 O\n0.416551 0.542139 0.707465 O\n0.416551 0.834674 0.292536 O\n0.356177 0.117094 0.000000 O\n0.916551 0.165328 0.707465 O\n0.916551 0.457863 0.292536 O\n",
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{
"id": "jvasp-116735",
"created_at": "2022-09-04T14:38:44.476107Z",
"updated_at": "2022-09-04T14:38:44.476124Z",
"structure_string": "Mg1 Fe10 N8\n1.0\n7.888837 0.007080 3.501029\n0.635170 3.108389 -0.000000\n-0.021341 0.004361 7.663887\nMg Fe N\n1 10 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.304093 0.847954 0.201210 Fe\n0.194727 0.402637 0.895079 Fe\n0.805274 0.597363 0.104921 Fe\n0.343621 0.328189 0.529822 Fe\n0.695907 0.152046 0.798791 Fe\n0.007119 0.996441 0.174432 Fe\n0.992882 0.003559 0.825568 Fe\n0.543496 0.228251 0.187376 Fe\n0.456504 0.771749 0.812624 Fe\n0.656380 0.671811 0.470178 Fe\n0.099011 0.450494 0.718029 N\n0.233332 0.883334 0.006694 N\n0.766669 0.116666 0.993306 N\n0.407372 0.796314 0.611219 N\n0.592628 0.203686 0.388782 N\n0.700947 0.649527 0.691196 N\n0.299053 0.350473 0.308804 N\n0.900990 0.549506 0.281972 N\n",
"nsites": 19,
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"elements": [
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],
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"volume": 188.13805132907797,
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"formula_full": "Mg1 Fe10 N8",
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},
{
"id": "jvasp-46808",
"created_at": "2022-09-04T14:38:07.236701Z",
"updated_at": "2022-09-04T14:38:07.236721Z",
"structure_string": "Li2 Co2 Si4 O12\n1.0\n6.357326 -0.005572 -0.017530\n-0.718914 6.316549 0.017530\n-1.383235 1.235823 4.939165\nLi Co Si O\n2 2 4 12\ndirect\n0.259541 0.259541 0.250000 Li\n0.740460 0.740459 0.750001 Li\n0.084397 0.084397 0.750001 Co\n0.915603 0.915602 0.250000 Co\n0.204834 0.606686 0.754269 Si\n0.393314 0.795166 0.254268 Si\n0.606687 0.204834 0.745733 Si\n0.795166 0.393313 0.245732 Si\n0.803086 0.024398 0.860045 O\n0.638867 0.358842 0.454600 O\n0.637313 0.902794 0.324273 O\n0.641158 0.361133 0.954601 O\n0.358842 0.638867 0.045400 O\n0.097206 0.362688 0.824274 O\n0.361134 0.641158 0.545401 O\n0.196915 0.975602 0.139956 O\n0.902794 0.637312 0.175727 O\n0.024399 0.803085 0.639957 O\n0.362688 0.097206 0.675728 O\n0.975602 0.196915 0.360044 O\n",
"nsites": 20,
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],
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{
"id": "jvasp-43907",
"created_at": "2022-09-04T14:36:57.770491Z",
"updated_at": "2022-09-04T14:36:57.770512Z",
"structure_string": "Li1 Mn1 Co3 O8\n1.0\n5.636598 0.000000 0.000000\n2.818299 4.881437 0.000000\n0.000000 -3.254292 4.679222\nLi Mn Co O\n1 1 3 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.500000 -0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 -0.000000 Co\n0.235228 0.028042 0.792814 O\n0.235228 0.529544 0.792814 O\n0.267424 0.465154 0.197731 O\n0.736730 0.028042 0.792814 O\n0.263270 0.971959 0.207186 O\n0.732577 0.534847 0.802268 O\n0.764772 0.470456 0.207186 O\n0.764772 0.971959 0.207186 O\n",
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],
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"volume": 128.74738035153732,
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"formula_full": "Li1 Mn1 Co3 O8",
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"formula_anonymous": "ABC3D8",
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{
"id": "jvasp-44492",
"created_at": "2022-09-04T14:37:30.731247Z",
"updated_at": "2022-09-04T14:37:30.731267Z",
"structure_string": "Mn3 Cr2 Co3 O16\n1.0\n5.624928 -0.012678 -0.022173\n-2.823442 4.890179 0.000029\n-0.035792 -0.020590 8.652552\nMn Cr Co O\n3 2 3 16\ndirect\n0.662292 0.831154 0.213826 Mn\n0.831796 0.663108 0.713163 Mn\n0.831790 0.168701 0.713168 Mn\n0.326374 0.663198 0.493126 Cr\n0.659943 0.329982 0.997927 Cr\n0.168801 0.832671 0.208759 Co\n0.168801 0.336148 0.208760 Co\n0.336198 0.168105 0.708354 Co\n0.828208 0.656818 0.098414 O\n0.668955 0.334487 0.597125 O\n0.519766 0.043265 0.839267 O\n0.519768 0.476514 0.839263 O\n0.660598 0.830309 0.597110 O\n0.341250 0.170637 0.100421 O\n0.478455 0.519205 0.340032 O\n0.003701 0.001854 0.316923 O\n0.170588 0.340161 0.598749 O\n0.000976 0.000493 0.820477 O\n0.964117 0.482066 0.840758 O\n0.332308 0.666167 0.098108 O\n0.048067 0.524038 0.334803 O\n0.170590 0.830444 0.598747 O\n0.478459 0.959266 0.340027 O\n0.828210 0.171411 0.098415 O\n",
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"density_atomic": 0.10097183959137576,
"volume": 237.69003414343948,
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"formula_full": "Mn3 Cr2 Co3 O16",
"formula_reduced": "Mn3Cr2Co3O16",
"formula_anonymous": "A2B3C3D16",
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},
{
"id": "jvasp-114205",
"created_at": "2022-09-04T14:38:40.481769Z",
"updated_at": "2022-09-04T14:38:40.481796Z",
"structure_string": "Cr1 H1 F4\n1.0\n4.641582 0.000000 -0.320253\n0.000000 2.777905 0.000000\n-0.458306 0.000000 4.640415\nCr H F\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.499999 0.500000 H\n0.684021 0.000000 0.681841 F\n0.185793 0.499999 0.816947 F\n0.814206 0.499999 0.183053 F\n0.315978 0.000000 0.318160 F\n",
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"formula_full": "Cr1 H1 F4",
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},
{
"id": "jvasp-66708",
"created_at": "2022-09-04T14:35:45.576506Z",
"updated_at": "2022-09-04T14:35:45.576535Z",
"structure_string": "Be2 Co1 Ru1\n1.0\n2.688279 0.000000 0.000000\n0.000000 2.688279 0.000000\n-0.000000 0.000000 5.482546\nBe Co Ru\n2 1 1\ndirect\n0.000000 0.000000 0.032353 Be\n0.500000 0.500000 0.237019 Be\n0.000000 0.000000 0.460572 Co\n0.500000 0.500000 0.770058 Ru\n",
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{
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"created_at": "2022-09-04T14:38:42.618875Z",
"updated_at": "2022-09-04T14:38:42.618908Z",
"structure_string": "Mg8 B4 O16\n1.0\n3.092723 -0.000000 0.000000\n0.000000 9.353925 0.000000\n-0.000000 -0.000000 9.587329\nMg B O\n8 4 16\ndirect\n0.250000 0.696582 0.106997 Mg\n0.749999 0.303418 0.893003 Mg\n0.749999 0.196582 0.393003 Mg\n0.250000 0.803418 0.606997 Mg\n0.250000 0.065263 0.137942 Mg\n0.749999 0.934737 0.862058 Mg\n0.749999 0.565262 0.362058 Mg\n0.250000 0.434737 0.637943 Mg\n0.250000 0.129260 0.667437 B\n0.749999 0.870739 0.332563 B\n0.749999 0.629260 0.832563 B\n0.250000 0.370740 0.167437 B\n0.749999 0.394291 0.497063 O\n0.250000 0.605709 0.502937 O\n0.250000 0.993335 0.722670 O\n0.749999 0.006664 0.277330 O\n0.749999 0.493336 0.777330 O\n0.250000 0.506664 0.222670 O\n0.250000 0.149002 0.524649 O\n0.749999 0.748472 0.747214 O\n0.749999 0.649002 0.975351 O\n0.250000 0.350998 0.024649 O\n0.250000 0.248472 0.752786 O\n0.749999 0.751527 0.247214 O\n0.749999 0.105709 0.997063 O\n0.250000 0.251527 0.252786 O\n0.749999 0.850997 0.475351 O\n0.250000 0.894291 0.002937 O\n",
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{
"id": "jvasp-116779",
"created_at": "2022-09-04T14:38:44.719130Z",
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"structure_string": "V4 Fe2 O8\n1.0\n5.839958 0.004319 -0.023110\n-2.934641 4.080409 -2.893350\n0.023666 -0.011355 5.824693\nV Fe O\n4 2 8\ndirect\n-0.005265 0.489363 0.982889 V\n0.994869 0.489646 0.506439 V\n-0.005719 0.010355 0.505224 V\n0.515750 0.010073 0.505074 V\n0.624555 0.748937 0.874516 Fe\n0.375853 0.251564 0.125883 Fe\n0.239979 0.496509 0.748165 O\n0.237457 0.511494 0.255681 O\n0.244046 0.988225 0.726437 O\n0.243994 0.988042 0.261779 O\n0.751972 0.004026 0.260247 O\n0.751817 0.003818 0.743745 O\n0.774199 0.511675 0.255810 O\n0.756506 0.496285 0.748109 O\n",
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{
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"updated_at": "2022-09-04T14:38:12.836214Z",
"structure_string": "Na2 Mn4 O8\n1.0\n2.947046 -0.000503 0.000112\n-1.472516 4.850245 0.000150\n-0.000039 -0.000443 9.704144\nNa Mn O\n2 4 8\ndirect\n0.114078 0.719098 0.750009 Na\n0.894918 0.280908 0.250008 Na\n0.640645 0.772191 0.072144 Mn\n0.368396 0.227813 0.572143 Mn\n0.640528 0.772155 0.427865 Mn\n0.368501 0.227839 0.927862 Mn\n0.268144 0.027372 0.395467 O\n0.268274 0.027405 0.104543 O\n0.740774 0.972596 0.604542 O\n0.740884 0.972637 0.895469 O\n0.438237 0.367416 0.750000 O\n0.570746 0.632588 0.250001 O\n0.004427 0.499982 0.499997 O\n0.004540 0.500017 -0.000002 O\n",
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"volume": 138.70282929412755,
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"formula_full": "Na2 Mn4 O8",
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{
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"created_at": "2022-09-04T14:37:00.772463Z",
"updated_at": "2022-09-04T14:37:00.772480Z",
"structure_string": "Pr1 Be1 O3\n1.0\n3.672696 -0.000000 0.000000\n0.000000 3.672696 0.000000\n0.000000 -0.000000 3.672696\nPr Be O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500001 0.500001 Be\n0.500001 0.500001 -0.000000 O\n0.500001 0.000000 0.500001 O\n-0.000000 0.500001 0.500001 O\n",
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"formula_full": "Pr1 Be1 O3",
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}
]
}