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{
"id": "jvasp-46443",
"created_at": "2022-09-04T14:38:29.237637Z",
"updated_at": "2022-09-04T14:38:29.237654Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n-5.042962 -0.002962 0.023969\n-0.009837 -5.672877 -0.011749\n2.475078 1.430079 7.044325\nLi Cr Fe O\n6 3 3 12\ndirect\n0.005554 0.754455 0.502359 Li\n-0.005554 0.245545 0.497641 Li\n0.000587 0.920922 0.167473 Li\n0.001276 0.412969 0.167193 Li\n-0.000587 0.079078 0.832526 Li\n-0.001277 0.587031 0.832806 Li\n0.500000 0.500000 0.500000 Cr\n0.499603 0.675628 0.166447 Cr\n0.500397 0.324372 0.833552 Cr\n0.500065 0.160720 0.166213 Fe\n0.499934 0.839280 0.833787 Fe\n0.499999 -0.000000 0.500000 Fe\n0.724115 0.624911 0.993319 O\n0.268923 0.039133 0.667223 O\n0.275988 0.544302 0.673877 O\n0.724853 0.794241 0.663205 O\n0.730250 0.289804 0.662634 O\n0.269749 0.710195 0.337365 O\n0.731076 0.960866 0.332776 O\n0.275147 0.205758 0.336795 O\n0.268310 0.878571 0.000813 O\n0.724012 0.455698 0.326122 O\n0.275885 0.375089 0.006681 O\n0.731690 0.121429 0.999186 O\n",
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"formula_full": "Li6 Cr3 Fe3 O12",
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{
"id": "jvasp-46254",
"created_at": "2022-09-04T14:38:05.252194Z",
"updated_at": "2022-09-04T14:38:05.252219Z",
"structure_string": "Li4 Cr2 O6\n1.0\n2.486201 4.292841 -0.001157\n-2.486201 4.292841 0.001157\n-1.688325 0.000000 4.727565\nLi Cr O\n4 2 6\ndirect\n0.499999 0.500001 0.499999 Li\n0.839881 0.839882 0.499999 Li\n0.160117 0.160119 0.499999 Li\n0.000000 0.000000 0.000000 Li\n0.332739 0.332739 -0.000000 Cr\n0.667261 0.667261 -0.000000 Cr\n0.279856 0.720144 0.769352 O\n0.076429 0.566055 0.225954 O\n0.433945 0.923571 0.225954 O\n0.923570 0.433946 0.774045 O\n0.566054 0.076430 0.774045 O\n0.720142 0.279857 0.230647 O\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.11893368765983045,
"volume": 100.89656039525099,
"volume_molar": 5.063444074167022,
"formula_full": "Li4 Cr2 O6",
"formula_reduced": "Li2CrO3",
"formula_anonymous": "AB2C3",
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"spacegroup": 12
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{
"id": "jvasp-116288",
"created_at": "2022-09-04T14:38:42.379883Z",
"updated_at": "2022-09-04T14:38:42.379909Z",
"structure_string": "Li1 Ni1 O2\n1.0\n1.441262 0.832113 4.674133\n-1.441262 0.832113 4.674133\n0.000000 -1.664226 4.674133\nLi Ni O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.499999 0.499999 0.500002 Ni\n0.758517 0.758517 0.758521 O\n0.241481 0.241481 0.241483 O\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.11892753895247235,
"volume": 33.63392562591026,
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},
{
"id": "jvasp-104146",
"created_at": "2022-09-04T14:37:09.729718Z",
"updated_at": "2022-09-04T14:37:09.729736Z",
"structure_string": "H12 C14\n1.0\n3.798644 0.005315 0.632746\n0.161166 5.251467 1.217908\n0.084045 -0.024208 10.968496\nH C\n12 14\ndirect\n-0.000200 0.437998 0.246114 H\n0.759889 0.389205 0.469898 H\n0.326672 0.294471 0.872241 H\n0.060426 0.597571 0.724086 H\n0.249467 0.638919 0.544565 H\n0.820491 0.548771 0.947869 H\n0.493113 0.692118 0.321714 H\n0.525765 0.709504 0.120382 H\n0.116130 0.832343 0.079837 H\n0.703962 0.154337 0.114140 H\n0.570206 0.347635 0.649376 H\n0.294354 0.277190 0.073579 H\n0.554093 0.916821 0.928760 C\n0.627470 0.169370 0.713005 C\n0.056756 0.261386 0.311769 C\n0.423349 0.108558 0.126460 C\n0.983638 0.009507 0.528618 C\n0.836353 0.977157 0.665348 C\n0.396742 0.878131 0.067508 C\n0.763413 0.725340 0.882205 C\n0.192383 0.817249 0.480951 C\n0.900018 0.753658 0.754071 C\n0.330556 0.846666 0.352970 C\n0.920137 0.233061 0.439904 C\n0.265966 0.069866 0.265207 C\n0.489347 0.139970 0.840989 C\n",
"nsites": 26,
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{
"id": "jvasp-46432",
"created_at": "2022-09-04T14:38:19.881956Z",
"updated_at": "2022-09-04T14:38:19.881974Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n0.000000 4.920067 0.001494\n2.868813 0.000000 0.000000\n0.000000 -1.648929 -4.766863\nLi Cr Fe O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n-0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Fe\n0.242769 0.000000 0.728889 O\n0.261682 0.500000 0.273098 O\n0.738319 0.500000 0.726902 O\n0.757232 0.000000 0.271111 O\n",
"nsites": 8,
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"volume": 67.2760225549747,
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"formula_full": "Li2 Cr1 Fe1 O4",
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"spacegroup": 10
},
{
"id": "jvasp-48340",
"created_at": "2022-09-04T14:36:01.559226Z",
"updated_at": "2022-09-04T14:36:01.559254Z",
"structure_string": "Li6 Co1 O1 F6\n1.0\n-0.000000 -2.014613 -2.014613\n-0.000000 2.014613 -2.014613\n14.505165 -2.014613 0.000000\nLi Co O F\n6 1 1 6\ndirect\n0.004059 0.995939 0.991879 Li\n0.853082 0.146917 0.293835 Li\n0.282049 0.717949 0.435899 Li\n0.713209 0.286790 0.573579 Li\n0.143932 0.856066 0.712135 Li\n0.575092 0.424907 0.849816 Li\n0.428570 0.571428 0.142857 Co\n0.928570 0.071429 0.142857 O\n0.506174 0.493824 0.987650 F\n0.350967 0.649032 0.298064 F\n0.782442 0.217556 0.435114 F\n0.213127 0.786872 0.573745 F\n0.644014 0.355984 0.711968 F\n0.074699 0.925300 0.850600 F\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Co-F-Li-O",
"density": 3.251727224233974,
"density_atomic": 0.11890280567422253,
"volume": 117.74322666832683,
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"formula_full": "Li6 Co1 O1 F6",
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"formula_anonymous": "ABC6D6",
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{
"id": "jvasp-92255",
"created_at": "2022-09-04T14:36:19.089048Z",
"updated_at": "2022-09-04T14:36:19.089064Z",
"structure_string": "Li2 Cr1 Fe1 O4\n1.0\n-2.866577 0.000049 -0.000011\n1.433285 -0.812957 -4.762687\n0.000086 -4.926866 0.008777\nLi Cr Fe O\n2 1 1 4\ndirect\n0.502849 0.005699 0.493646 Li\n-0.002850 -0.005699 0.006354 Li\n0.749999 0.500000 0.750001 Cr\n0.249999 0.500000 0.250000 Fe\n0.863301 0.726603 0.375248 O\n0.636698 0.273396 0.124753 O\n0.364525 0.729051 0.879078 O\n0.135472 0.270949 0.620924 O\n",
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{
"id": "jvasp-46461",
"created_at": "2022-09-04T14:38:10.678215Z",
"updated_at": "2022-09-04T14:38:10.678234Z",
"structure_string": "Li4 Cr2 Fe2 O8\n1.0\n-2.867713 0.000912 -0.002728\n-0.001555 -4.924232 0.009398\n1.424500 0.867096 9.530493\nLi Cr Fe O\n4 2 2 8\ndirect\n0.994888 -0.000028 -0.000385 Li\n0.746179 0.244738 0.502457 Li\n0.494865 0.499920 0.999602 Li\n0.243368 0.755375 0.496742 Li\n0.869678 0.624480 0.749159 Cr\n0.119967 0.375531 0.250048 Cr\n0.370123 0.124971 0.750053 Fe\n0.619517 0.875017 0.249142 Fe\n0.926693 0.306924 0.863249 O\n0.176256 0.056643 0.362683 O\n0.562667 0.189743 0.135391 O\n0.677077 0.561812 0.364331 O\n0.312553 0.438195 0.634876 O\n0.813379 0.943357 0.636510 O\n0.062951 0.693060 0.135947 O\n0.426974 0.810252 0.863812 O\n",
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},
{
"id": "jvasp-42686",
"created_at": "2022-09-04T14:36:49.421057Z",
"updated_at": "2022-09-04T14:36:49.421091Z",
"structure_string": "Li8 Fe4 O8 F4\n1.0\n4.951684 -0.000000 -0.012173\n-2.475842 4.297406 0.006086\n-1.613461 0.000000 9.492158\nLi Fe O F\n8 4 8 4\ndirect\n0.165742 0.821862 0.498511 Li\n0.006780 0.493092 0.998166 Li\n0.089732 0.179462 0.250000 Li\n0.656122 0.821862 0.001490 Li\n0.486312 0.493092 0.501834 Li\n0.336502 0.190653 0.004067 Li\n0.742677 0.485354 0.250000 Li\n0.854150 0.190653 0.495934 Li\n0.583775 0.167547 0.750000 Fe\n0.917829 0.835657 0.750001 Fe\n0.250994 0.501986 0.750000 Fe\n0.387825 0.775650 0.250001 Fe\n0.286480 0.835544 0.858295 O\n0.129630 0.508156 0.375414 O\n0.214982 0.167843 0.641053 O\n0.549064 0.835544 0.641707 O\n0.378526 0.508156 0.124587 O\n0.621569 0.501707 0.858594 O\n0.880139 0.501707 0.641408 O\n0.952860 0.167843 0.858947 O\n0.802699 0.842078 0.378988 F\n0.039380 0.842078 0.121013 F\n0.464221 0.166244 0.376374 F\n0.702022 0.166244 0.123626 F\n",
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{
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"updated_at": "2022-09-04T14:36:09.046765Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.744137 -0.000320 0.001565\n-2.872345 4.975047 0.000000\n-0.001545 -0.000892 5.005563\nTi H N F\n1 8 2 6\ndirect\n0.000000 0.000000 0.000000 Ti\n0.431460 0.568605 0.253063 H\n0.431459 0.862855 0.253063 H\n0.666881 0.333440 0.472856 H\n0.333122 0.666561 0.527144 H\n0.568543 0.137146 0.746937 H\n0.862841 0.431420 0.747200 H\n0.137162 0.568581 0.252801 H\n0.568543 0.431396 0.746937 H\n0.333295 0.666647 0.320650 N\n0.666708 0.333354 0.679351 N\n0.315482 0.157741 0.212563 F\n0.157878 0.842272 0.787641 F\n0.684520 0.842260 0.787438 F\n0.157877 0.315605 0.787641 F\n0.842125 0.157729 0.212359 F\n0.842126 0.684396 0.212359 F\n",
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{
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"created_at": "2022-09-04T14:38:06.184423Z",
"updated_at": "2022-09-04T14:38:06.184451Z",
"structure_string": "Co1 H2 O2\n1.0\n3.402697 -0.000000 0.000000\n-1.701349 2.946822 0.000000\n-0.000000 -0.000000 4.196252\nCo H O\n1 2 2\ndirect\n0.666667 0.333333 0.972389 Co\n0.333333 0.666666 0.024253 H\n0.000000 0.000000 0.440378 H\n0.333333 0.666666 0.786141 O\n0.000000 0.000000 0.207039 O\n",
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},
{
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"created_at": "2022-09-04T14:37:59.240688Z",
"updated_at": "2022-09-04T14:37:59.240716Z",
"structure_string": "Ti1 H8 N2 F6\n1.0\n5.745787 0.000185 0.002133\n-2.872733 4.975778 0.000063\n-0.001123 -0.000588 5.003890\nTi H N F\n1 8 2 6\ndirect\n-0.000002 -0.000000 -0.000000 Ti\n0.568459 0.137124 0.747046 H\n0.568446 0.431324 0.747038 H\n0.332720 0.666360 0.526987 H\n0.862644 0.431325 0.747747 H\n0.431552 0.568673 0.252961 H\n0.431545 0.862877 0.252954 H\n0.137357 0.568678 0.252252 H\n0.667282 0.333641 0.473014 H\n0.333301 0.666649 0.320423 N\n0.666700 0.333352 0.679576 N\n0.157864 0.315603 0.787585 F\n0.842133 0.157735 0.212409 F\n0.842137 0.684397 0.212415 F\n0.315357 0.157673 0.212590 F\n0.684645 0.842329 0.787411 F\n0.157867 0.842264 0.787591 F\n",
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]
}