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{
"id": "jvasp-35170",
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"structure_string": "Li4 Ca4 Al4 N8\n1.0\n0.000000 5.775238 -0.007065\n6.862633 0.000000 0.000000\n0.000000 -0.019677 -5.804997\nLi Ca Al N\n4 4 4 8\ndirect\n0.366678 0.598381 0.909159 Li\n0.633321 0.098381 0.590841 Li\n0.633322 0.401619 0.090841 Li\n0.366678 0.901619 0.409159 Li\n0.027995 0.871184 0.741138 Ca\n0.972005 0.371185 0.758862 Ca\n0.972005 0.128815 0.258862 Ca\n0.027995 0.628815 0.241137 Ca\n0.620752 0.859782 0.074650 Al\n0.379248 0.359782 0.425349 Al\n0.379248 0.140217 0.925349 Al\n0.620752 0.640217 0.574651 Al\n0.268569 0.145528 0.605862 N\n0.731430 0.645528 0.894138 N\n0.731431 0.854471 0.394138 N\n0.268570 0.354471 0.105862 N\n0.287574 0.606967 0.566794 N\n0.712425 0.106967 0.933206 N\n0.712425 0.393033 0.433206 N\n0.287575 0.893033 0.066793 N\n",
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{
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"structure_string": "V4 Zn1 S8\n1.0\n5.818563 -0.004513 4.457571\n2.197841 5.387504 4.457571\n-0.006719 -0.004513 7.329774\nV Zn S\n4 1 8\ndirect\n0.500000 0.999999 0.500001 V\n0.999998 0.500000 0.500001 V\n0.500000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 V\n0.499999 0.500001 0.499999 Zn\n0.755041 0.257187 0.755042 S\n0.244956 0.244958 0.742814 S\n0.244956 0.742815 0.244957 S\n0.742812 0.244958 0.244958 S\n0.256497 0.256498 0.256497 S\n0.743502 0.743503 0.743502 S\n0.257187 0.755043 0.755042 S\n0.755043 0.755043 0.257186 S\n",
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{
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"updated_at": "2022-09-04T14:37:10.096610Z",
"structure_string": "Hg2 P2 S6\n1.0\n6.348621 -0.007945 0.072711\n-3.085686 5.497432 -0.058377\n-2.092786 -1.989243 6.581709\nHg P S\n2 2 6\ndirect\n0.115163 0.743706 0.333294 Hg\n0.884835 0.256293 0.666706 Hg\n0.546327 0.563992 0.670387 P\n0.453671 0.436007 0.329612 P\n0.505769 0.140890 0.280743 S\n0.494229 0.859109 0.719256 S\n0.076335 0.326181 0.185709 S\n0.923663 0.673818 0.814290 S\n0.293513 0.253689 0.738421 S\n0.706484 0.746310 0.261578 S\n",
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"volume": 230.09224747721453,
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},
{
"id": "jvasp-43821",
"created_at": "2022-09-04T14:35:59.869048Z",
"updated_at": "2022-09-04T14:35:59.869069Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n3.210634 4.099120 -0.012891\n-3.210634 4.099120 0.012891\n-1.918991 0.000000 8.749491\nLi Cr P O\n2 2 4 14\ndirect\n0.697326 0.698010 0.000176 Li\n0.301990 0.302674 0.500176 Li\n0.675987 0.675885 0.499998 Cr\n0.324115 0.324013 -0.000002 Cr\n0.216101 0.772720 0.702926 P\n0.227280 0.783900 0.202926 P\n0.783867 0.227059 0.797036 P\n0.772941 0.216133 0.297036 P\n0.617396 0.379366 0.141526 O\n0.948074 0.378252 0.888895 O\n0.607363 0.096659 0.890933 O\n0.620634 0.382604 0.641526 O\n0.000397 0.000530 0.249853 O\n0.999470 0.999603 0.749853 O\n0.379324 0.617566 0.858527 O\n0.379012 0.947585 0.111088 O\n0.096455 0.607668 0.109040 O\n0.903341 0.392637 0.390933 O\n0.052415 0.620988 0.611088 O\n0.392332 0.903545 0.609040 O\n0.382434 0.620676 0.358527 O\n0.621749 0.051926 0.388895 O\n",
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{
"id": "jvasp-61409",
"created_at": "2022-09-04T14:35:47.128856Z",
"updated_at": "2022-09-04T14:35:47.128884Z",
"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905678 -0.002843 -0.022757\n0.041431 6.151065 -0.284205\n0.111201 2.386319 7.515209\nLi Al B O\n6 2 4 12\ndirect\n0.679817 0.394927 0.428058 Li\n0.320183 0.605075 0.571942 Li\n0.175345 0.469663 0.238363 Li\n0.824655 0.530339 0.761636 Li\n0.831676 0.236682 0.111364 Li\n0.168324 0.763320 0.888635 Li\n0.650594 0.051822 0.771599 Al\n0.349406 0.948180 0.228400 Al\n0.659687 0.677320 0.070811 B\n0.340313 0.322681 0.929188 B\n0.164900 0.172555 0.588469 B\n0.835100 0.827446 0.411531 B\n0.310106 0.013055 0.715755 O\n0.775646 0.793134 0.909170 O\n0.224354 0.206868 0.090829 O\n0.880288 0.163623 0.600861 O\n0.119712 0.836379 0.399138 O\n0.294036 0.335013 0.466156 O\n0.705965 0.664989 0.533844 O\n0.792270 0.509311 0.182722 O\n0.207730 0.490690 0.817277 O\n0.388482 0.740058 0.104009 O\n0.611518 0.259944 0.895991 O\n0.689894 -0.013054 0.284245 O\n",
"nsites": 24,
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],
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"density_atomic": 0.10429619672285018,
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"formula_full": "Li6 Al2 B4 O12",
"formula_reduced": "Li3Al(BO3)2",
"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-118990",
"created_at": "2022-09-04T14:38:48.247223Z",
"updated_at": "2022-09-04T14:38:48.247253Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n5.975006 0.032865 2.100461\n5.284092 2.789291 2.100461\n0.158924 0.039835 14.012254\nLi Mn Co O\n8 2 4 14\ndirect\n0.500001 0.499999 -0.000000 Li\n0.064169 0.064169 0.153728 Li\n0.635341 0.635339 0.299254 Li\n0.935831 0.935830 0.846271 Li\n0.364660 0.364661 0.700746 Li\n0.200481 0.200482 0.436284 Li\n0.799519 0.799517 0.563716 Li\n0.500000 0.500000 0.500000 Li\n0.213619 0.213622 0.928666 Mn\n0.786381 0.786378 0.071333 Mn\n0.071604 0.071606 0.639376 Co\n0.644773 0.644773 0.784857 Co\n0.355228 0.355227 0.215143 Co\n0.928396 0.928393 0.360624 Co\n0.062991 0.062992 0.389514 O\n0.650410 0.650407 0.030136 O\n0.223125 0.223125 0.168266 O\n0.798316 0.798313 0.309427 O\n0.082027 0.082030 0.887377 O\n0.514613 0.514613 0.742463 O\n0.361306 0.361306 0.450248 O\n0.937010 0.937008 0.610486 O\n0.349591 0.349593 0.969863 O\n0.917974 0.917970 0.112622 O\n0.485387 0.485386 0.257537 O\n0.776875 0.776875 0.831733 O\n0.201684 0.201686 0.690573 O\n0.638694 0.638693 0.549752 O\n",
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],
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"formula_full": "Li8 Mn2 Co4 O14",
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{
"id": "jvasp-33312",
"created_at": "2022-09-04T14:38:35.381871Z",
"updated_at": "2022-09-04T14:38:35.381905Z",
"structure_string": "B6 H14 C2 O2\n1.0\n7.782414 -0.065746 1.959358\n-1.109224 5.305745 -1.221220\n-0.013989 -0.023699 5.583632\nB H C O\n6 14 2 2\ndirect\n0.638776 0.823674 0.735081 B\n0.769884 0.577350 0.610990 B\n0.762134 0.773141 0.409051 B\n0.355554 0.163989 0.259415 B\n0.224469 0.410331 0.383524 B\n0.232186 0.214509 0.585447 B\n0.326623 0.304206 0.734170 H\n0.130361 0.017306 0.612680 H\n0.127262 0.369071 0.603837 H\n0.313977 0.619734 0.409421 H\n0.116567 0.364926 0.253755 H\n0.452746 0.079395 0.338769 H\n0.444439 0.301704 0.113852 H\n0.863943 0.970355 0.381790 H\n0.867086 0.618622 0.390676 H\n0.680389 0.367936 0.585121 H\n0.877793 0.622783 0.740750 H\n0.541571 0.908240 0.655722 H\n0.549904 0.685946 0.880636 H\n0.667689 0.683415 0.260342 H\n0.748146 0.044657 0.885102 C\n0.246175 0.943022 0.109386 C\n0.162113 0.779465 0.998832 O\n0.832210 0.208223 0.995650 O\n",
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{
"id": "jvasp-61021",
"created_at": "2022-09-04T14:35:55.898478Z",
"updated_at": "2022-09-04T14:35:55.898502Z",
"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905629 -0.020422 -0.010809\n0.065083 6.157406 -0.085337\n0.100960 2.142724 7.588650\nLi Al B O\n6 2 4 12\ndirect\n0.668359 0.263358 0.388603 Li\n0.331640 0.736643 0.611396 Li\n0.820180 0.105070 0.071932 Li\n0.179819 0.894931 0.928068 Li\n0.675319 0.969654 0.738345 Li\n0.324680 0.030347 0.261655 Li\n0.150633 0.551851 0.271629 Al\n0.849366 0.448149 0.728371 Al\n0.664929 0.672598 0.088471 B\n0.335071 0.327403 0.911528 B\n0.840324 0.822699 0.429192 B\n0.159675 0.177302 0.570807 B\n0.794036 0.835053 0.966151 O\n0.111543 0.759954 0.396011 O\n0.888457 0.240046 0.603988 O\n0.707768 0.990735 0.317288 O\n0.292231 0.009265 0.682712 O\n0.724318 0.706842 0.590806 O\n0.275682 0.293159 0.409194 O\n0.380312 0.663637 0.100875 O\n0.619688 0.336364 0.899125 O\n0.810160 0.513114 0.215759 O\n0.189839 0.486887 0.784240 O\n0.205963 0.164947 0.033849 O\n",
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{
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"created_at": "2022-09-04T14:37:09.897090Z",
"updated_at": "2022-09-04T14:37:09.897112Z",
"structure_string": "Mn4 Zn1 S8\n1.0\n6.876443 0.002498 0.001766\n3.440384 5.958920 0.000000\n3.440384 1.986306 5.618125\nMn Zn S\n4 1 8\ndirect\n-0.000001 0.500000 0.500000 Mn\n0.499999 0.500000 0.000000 Mn\n0.499999 0.500000 0.500000 Mn\n0.499999 0.000001 0.500000 Mn\n0.500000 0.000000 0.000000 Zn\n0.263144 0.254078 0.254078 S\n0.263143 0.254079 0.728700 S\n0.263143 0.728700 0.254078 S\n0.729058 0.256980 0.256980 S\n0.270940 0.743021 0.743020 S\n0.736855 0.745922 0.271300 S\n0.736855 0.271301 0.745922 S\n0.736854 0.745923 0.745922 S\n",
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"updated_at": "2022-09-04T14:37:55.588197Z",
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{
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"created_at": "2022-09-04T14:36:07.847161Z",
"updated_at": "2022-09-04T14:36:07.847177Z",
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{
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"structure_string": "Li8 V2 F12\n1.0\n3.007837 0.000000 0.000000\n0.000000 8.169880 -0.000000\n0.000000 -0.000000 9.365739\nLi V F\n8 2 12\ndirect\n0.500001 0.807739 0.186503 Li\n0.000000 0.363816 0.579464 Li\n0.000000 0.136184 0.079464 Li\n0.500001 0.692261 0.686503 Li\n0.500001 0.307739 0.313497 Li\n0.000000 0.863816 0.920536 Li\n0.000000 0.636185 0.420536 Li\n0.500001 0.192261 0.813497 Li\n0.500001 0.000000 0.500000 V\n0.500001 0.500000 0.000000 V\n0.000000 0.902799 0.627726 F\n0.000000 0.597201 0.127726 F\n0.500001 0.728075 0.885758 F\n0.000000 0.415642 0.381647 F\n0.000000 0.584358 0.618353 F\n0.000000 0.915642 0.118353 F\n0.000000 0.402799 0.872274 F\n0.000000 0.097201 0.372274 F\n0.500001 0.228075 0.614242 F\n0.500001 0.771925 0.385758 F\n0.500001 0.271925 0.114242 F\n0.000000 0.084358 0.881647 F\n",
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}
]
}