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{
"id": "jvasp-23510",
"created_at": "2022-09-04T14:37:38.456117Z",
"updated_at": "2022-09-04T14:37:38.456145Z",
"structure_string": "Cr12 C8\n1.0\n2.797896 -0.000000 0.000000\n-0.000000 5.483296 0.000000\n0.000000 0.000000 11.452348\nCr C\n12 8\ndirect\n0.750001 0.014388 0.402917 Cr\n0.750001 0.367988 0.568660 Cr\n0.250000 0.632013 0.431340 Cr\n0.250000 0.132013 0.068660 Cr\n0.750001 0.686913 0.726208 Cr\n0.250000 0.313088 0.273793 Cr\n0.750001 0.867988 0.931340 Cr\n0.250000 0.813088 0.226207 Cr\n0.250000 0.485612 0.902917 Cr\n0.750001 0.514389 0.097083 Cr\n0.250000 0.985612 0.597083 Cr\n0.750001 0.186913 0.773793 Cr\n0.250000 0.259624 0.452148 C\n0.750001 0.597226 0.296149 C\n0.250000 0.402775 0.703851 C\n0.750001 0.097225 0.203851 C\n0.250000 0.902775 0.796149 C\n0.250000 0.759624 0.047852 C\n0.750001 0.240376 0.952148 C\n0.750001 0.740377 0.547852 C\n",
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{
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"structure_string": "Be2 Co1 Ni1\n1.0\n2.602771 0.000000 -0.000000\n-0.000000 2.602771 0.000000\n-0.000000 0.000000 5.187130\nBe Co Ni\n2 1 1\ndirect\n0.000000 0.000000 0.759267 Be\n0.000000 0.000000 0.240733 Be\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Ni\n",
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},
{
"id": "jvasp-43523",
"created_at": "2022-09-04T14:35:44.166004Z",
"updated_at": "2022-09-04T14:35:44.166036Z",
"structure_string": "Li4 V1 Cr3 O8\n1.0\n5.025800 0.001326 0.000376\n-1.684324 4.817126 0.000075\n-0.000470 -0.000294 5.806651\nLi V Cr O\n4 1 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500035 0.000015 0.747923 Li\n0.499966 -0.000013 0.252078 Li\n0.500001 0.500001 -0.000000 V\n0.000004 0.500004 0.752903 Cr\n-0.000003 0.499997 0.247096 Cr\n0.500001 0.500001 0.500000 Cr\n0.240585 0.734833 0.000001 O\n0.242186 0.723454 0.499997 O\n0.255549 0.268185 0.748223 O\n0.744453 0.731821 0.748222 O\n0.255548 0.268182 0.251778 O\n0.759416 0.265169 -0.000002 O\n0.744452 0.731817 0.251777 O\n0.757816 0.276548 0.500003 O\n",
"nsites": 16,
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{
"id": "jvasp-98573",
"created_at": "2022-09-04T14:36:03.789726Z",
"updated_at": "2022-09-04T14:36:03.789752Z",
"structure_string": "H20 C8 N4 O16\n1.0\n4.333820 0.190953 0.000000\n-1.364429 7.060827 0.000000\n0.000000 0.000000 13.667305\nH C N O\n20 8 4 16\ndirect\n0.965485 0.814917 0.446154 H\n0.410887 0.250946 0.520746 H\n0.201662 0.912918 0.935148 H\n0.704141 0.754852 0.358736 H\n0.034515 0.685083 0.946154 H\n0.704141 0.254852 0.141264 H\n0.589113 0.249054 0.020745 H\n0.410887 0.750946 0.979255 H\n0.899631 0.010887 0.767177 H\n0.034515 0.185083 0.553847 H\n0.100368 0.989113 0.232823 H\n0.589113 0.749054 0.479255 H\n-0.201662 0.587083 0.435148 H\n0.295859 0.245148 0.641264 H\n-0.201662 0.087083 0.064852 H\n0.295859 0.745148 0.858736 H\n0.899631 0.510887 0.732823 H\n0.965485 0.314917 0.053847 H\n0.100368 0.489113 0.267177 H\n0.201662 0.412917 0.564853 H\n0.605526 0.885228 0.672352 C\n0.605526 0.385228 0.827648 C\n0.394474 0.114772 0.327648 C\n0.670190 0.776648 0.158275 C\n0.329810 0.223352 0.841725 C\n0.394474 0.614772 0.172352 C\n0.670190 0.276648 0.341725 C\n0.329810 0.723352 0.658275 C\n0.236954 0.273335 0.569689 N\n0.236954 0.773335 0.930311 N\n0.763046 0.726666 0.430311 N\n0.763046 0.226665 0.069689 N\n0.732303 0.828509 0.071558 O\n0.267697 0.671492 0.571558 O\n0.281820 0.523236 0.101620 O\n0.808287 0.844095 0.235125 O\n0.732303 0.328508 0.428442 O\n0.702461 0.408537 0.736051 O\n0.718180 0.976764 0.601620 O\n0.297539 0.091463 0.236051 O\n0.297539 0.591463 0.263949 O\n0.281820 0.023236 0.398380 O\n0.191713 0.155905 0.764875 O\n0.267697 0.171492 0.928442 O\n0.808287 0.344095 0.264875 O\n0.702461 0.908537 0.763950 O\n0.718180 0.476764 0.898380 O\n0.191713 0.655905 0.735125 O\n",
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"formula_full": "H20 C8 N4 O16",
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{
"id": "jvasp-47004",
"created_at": "2022-09-04T14:38:09.433986Z",
"updated_at": "2022-09-04T14:38:09.434009Z",
"structure_string": "Li5 Cr2 Fe3 O10\n1.0\n5.074119 0.041040 0.069348\n0.910919 4.936332 0.019342\n2.608726 2.080096 7.065844\nLi Cr Fe O\n5 2 3 10\ndirect\n0.503442 0.785872 0.408565 Li\n0.506858 0.607410 0.779506 Li\n0.999017 0.499267 0.500173 Li\n0.491239 0.391149 0.220808 Li\n0.494620 0.212668 0.591742 Li\n0.001893 0.901633 0.690210 Cr\n0.996184 0.096920 0.310123 Cr\n0.003182 0.689377 0.102274 Fe\n0.499023 0.999284 0.000156 Fe\n-0.005080 0.309173 0.898054 Fe\n0.223687 0.133881 0.455574 O\n0.226224 0.943335 0.846405 O\n0.774395 0.864671 0.544755 O\n0.743489 0.668182 0.941524 O\n0.254086 0.773800 0.236379 O\n0.227555 0.553957 0.663018 O\n0.770518 0.444589 0.337314 O\n0.743999 0.224761 0.763950 O\n0.254598 0.330385 0.058809 O\n0.771880 0.055220 0.153910 O\n",
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{
"id": "jvasp-48233",
"created_at": "2022-09-04T14:35:55.588461Z",
"updated_at": "2022-09-04T14:35:55.588488Z",
"structure_string": "Li4 Mn5 O10\n1.0\n-5.033852 -0.250445 -0.707174\n0.566796 4.864255 0.019543\n-1.270198 -2.288635 -7.009651\nLi Mn O\n4 5 10\ndirect\n0.487348 0.887073 0.295194 Li\n0.487366 0.288450 0.098832 Li\n0.485383 0.505905 0.525845 Li\n0.485363 0.104585 0.722217 Li\n0.983703 -0.010037 0.008970 Mn\n-0.010104 0.594077 0.209435 Mn\n0.982800 0.798898 0.611626 Mn\n0.986357 0.196487 0.410523 Mn\n0.988993 0.403014 0.812078 Mn\n0.206906 0.750452 0.762890 O\n0.767545 0.445284 0.651866 O\n0.213970 0.546297 0.367415 O\n0.759568 0.245707 0.255405 O\n0.765789 0.642522 0.058167 O\n0.758734 0.846683 0.453638 O\n0.205162 0.947679 0.169175 O\n0.213134 0.147275 0.565651 O\n0.205695 0.336711 -0.032714 O\n0.766997 0.056266 0.853769 O\n",
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{
"id": "jvasp-30830",
"created_at": "2022-09-04T14:38:33.719623Z",
"updated_at": "2022-09-04T14:38:33.719654Z",
"structure_string": "Be8 Cr4\n1.0\n2.101741 -3.640321 0.000000\n2.101741 3.640321 -0.000000\n-0.000000 -0.000000 6.892198\nBe Cr\n8 4\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.829995 0.659990 0.250000 Be\n0.170004 0.829995 0.750000 Be\n0.659990 0.829995 0.750000 Be\n0.340010 0.170004 0.250000 Be\n0.829995 0.170004 0.250000 Be\n0.170004 0.340010 0.750000 Be\n0.333333 0.666667 0.061578 Cr\n0.666667 0.333333 0.561578 Cr\n0.666667 0.333333 0.938422 Cr\n0.333333 0.666667 0.438422 Cr\n",
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{
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"created_at": "2022-09-04T14:38:54.672926Z",
"updated_at": "2022-09-04T14:38:54.672942Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n2.889975 0.008588 -0.687491\n-0.813750 5.699144 -1.339327\n0.028266 0.014701 6.390171\nLi Mn Co O\n3 2 1 6\ndirect\n-0.000000 0.500000 -0.000000 Li\n0.659373 0.834499 0.328896 Li\n0.340627 0.165500 0.671103 Li\n0.678469 0.323949 0.332505 Mn\n0.321531 0.676051 0.667494 Mn\n0.000000 0.000000 0.000000 Co\n0.466903 0.773950 0.987119 O\n0.199933 0.083147 0.321280 O\n0.857892 0.421933 0.657446 O\n0.533096 0.226050 0.012881 O\n0.142107 0.578067 0.342553 O\n0.800067 0.916852 0.678719 O\n",
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{
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"created_at": "2022-09-04T14:38:08.626217Z",
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"structure_string": "Li4 V1 Cr3 O8\n1.0\n-5.026554 0.000112 -0.000841\n-0.000277 -5.807134 -0.000717\n1.681202 2.902745 4.818282\nLi V Cr O\n4 1 3 8\ndirect\n0.005295 0.752205 0.004395 Li\n0.994705 0.247793 0.995604 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 -0.000000 Li\n0.500000 0.499999 0.500000 V\n-0.000006 0.252994 0.500003 Cr\n0.000006 0.747004 0.499996 Cr\n0.500000 -0.000000 0.500000 Cr\n0.758984 0.382578 0.265139 O\n0.758231 0.888382 0.276745 O\n0.255583 0.132759 0.268234 O\n0.744417 0.867239 0.731765 O\n0.744414 0.364505 0.731772 O\n0.241016 0.617420 0.734860 O\n0.255586 0.635493 0.268228 O\n0.241769 0.111617 0.723254 O\n",
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{
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"created_at": "2022-09-04T14:38:50.220457Z",
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"structure_string": "Li8 V4 O8 F4\n1.0\n4.981573 0.019400 -1.118178\n-1.440149 5.461019 1.065578\n-0.014711 -0.003450 7.749259\nLi V O F\n8 4 8 4\ndirect\n0.500006 0.666669 0.833343 Li\n0.500003 0.166661 0.833344 Li\n0.000004 0.166665 0.333338 Li\n0.000004 0.666668 0.333339 Li\n0.479170 0.493240 0.506390 Li\n0.479166 0.993238 0.506390 Li\n0.520827 0.340080 0.160274 Li\n0.520827 0.840081 0.160272 Li\n0.014658 0.335538 0.672533 V\n0.985340 0.997795 -0.005868 V\n0.014656 0.835537 0.672531 V\n0.985338 0.497796 -0.005871 V\n0.761851 0.503070 0.749577 O\n0.761853 0.003069 0.749578 O\n0.238149 0.330266 0.917085 O\n0.238148 0.830268 0.917083 O\n0.226744 0.161540 0.580652 O\n0.226745 0.661539 0.580652 O\n0.773248 0.671794 0.086008 O\n0.773247 0.171793 0.086007 O\n0.254133 0.501910 0.246699 F\n0.745871 0.831434 0.419975 F\n0.745873 0.331435 0.419975 F\n0.254132 0.001907 0.246701 F\n",
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{
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"created_at": "2022-09-04T14:38:41.389144Z",
"updated_at": "2022-09-04T14:38:41.389171Z",
"structure_string": "Li8 V4 O8 F4\n1.0\n5.010987 -0.007105 1.228998\n1.098876 6.610153 -2.556925\n0.011811 -0.002695 6.372120\nLi V O F\n8 4 8 4\ndirect\n0.168892 0.830418 0.508094 Li\n0.668892 0.330416 0.008093 Li\n0.998713 0.001836 0.995028 Li\n0.498714 0.501833 0.495027 Li\n0.543403 0.895454 0.752488 Li\n0.043404 0.395452 0.252486 Li\n0.837645 0.172214 0.493199 Li\n0.337645 0.672213 0.993199 Li\n0.754907 0.747387 0.260194 V\n0.944790 0.602310 0.740097 V\n0.254906 0.247388 0.760194 V\n0.444796 0.102312 0.240098 V\n0.835842 0.666157 0.503552 O\n0.335840 0.166156 0.003549 O\n0.495848 0.003237 0.489447 O\n0.995851 0.503239 0.989446 O\n0.734114 0.242360 0.249364 O\n0.234118 0.742363 0.749364 O\n0.170307 0.331718 0.506819 O\n0.670310 0.831714 0.006816 O\n0.932947 0.094246 0.744497 F\n0.082588 0.912669 0.257235 F\n0.582589 0.412673 0.757237 F\n0.432948 0.594249 0.244498 F\n",
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"formula_full": "Li8 V4 O8 F4",
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{
"id": "jvasp-12606",
"created_at": "2022-09-04T14:36:47.601963Z",
"updated_at": "2022-09-04T14:36:47.601984Z",
"structure_string": "Mn2 Co2 O6\n1.0\n4.261651 0.019674 3.073076\n1.583417 3.956620 3.073076\n0.028920 0.019674 5.254011\nMn Co O\n2 2 6\ndirect\n0.849054 0.849049 0.849052 Mn\n0.150949 0.150947 0.150948 Mn\n0.654275 0.654274 0.654276 Co\n0.345725 0.345725 0.345726 Co\n0.749991 0.437477 0.062933 O\n0.437479 0.062931 0.749990 O\n0.062934 0.749990 0.437479 O\n0.250011 0.562520 0.937066 O\n0.937068 0.250009 0.562522 O\n0.562523 0.937066 0.250011 O\n",
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"formula_full": "Mn2 Co2 O6",
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"spacegroup": 148
}
]
}