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{
"id": "jvasp-90191",
"created_at": "2022-09-04T14:36:21.124142Z",
"updated_at": "2022-09-04T14:36:21.124168Z",
"structure_string": "Rb2 Mn1 Cl4 O2\n1.0\n5.663518 0.230622 0.475173\n0.853679 5.986423 2.810406\n0.326174 0.412261 6.622972\nRb Mn Cl O\n2 1 4 2\ndirect\n0.782875 0.830795 0.859449 Rb\n0.217125 0.169204 0.140551 Rb\n-0.000000 0.500000 0.500000 Mn\n0.238984 0.131229 0.652096 Cl\n0.761016 0.868770 0.347904 Cl\n0.721816 0.365429 0.812176 Cl\n0.278184 0.634570 0.187824 Cl\n0.142390 0.577283 0.646412 O\n0.857610 0.422716 0.353588 O\n",
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{
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"structure_string": "Hg8 Cl4 O4\n1.0\n7.461892 0.428640 0.783638\n-3.555575 5.278449 -1.810707\n1.256037 0.180948 9.137779\nHg Cl O\n8 4 4\ndirect\n0.812093 0.089084 0.889777 Hg\n0.249647 0.150232 0.396290 Hg\n0.371952 -0.000359 0.707407 Hg\n0.627727 0.000539 0.290206 Hg\n-0.000160 0.500089 0.498804 Hg\n0.187554 0.911060 0.107829 Hg\n0.750010 0.849919 0.601316 Hg\n0.499828 0.500079 0.998812 Hg\n0.694095 0.590033 0.330016 Cl\n-0.030853 0.663202 0.884158 Cl\n0.030506 0.336961 0.113441 Cl\n0.305553 0.410117 0.667589 Cl\n0.740087 0.172840 0.504097 O\n0.259604 0.827337 0.493523 O\n0.475936 0.159377 0.924703 O\n0.523719 0.840785 0.072910 O\n",
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"formula_anonymous": "ABC2",
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{
"id": "jvasp-95439",
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"updated_at": "2022-09-04T14:36:21.734144Z",
"structure_string": "K4 S4 N2 O14\n1.0\n6.663855 -0.529896 2.723624\n1.058785 6.910754 0.982058\n-0.087427 -0.004711 7.496012\nK S N O\n4 4 2 14\ndirect\n0.147243 0.298484 0.341379 K\n0.282686 0.802951 0.924051 K\n0.852758 0.701515 0.658620 K\n0.717315 0.197048 0.075948 K\n0.255892 0.354646 0.830670 S\n0.308894 0.818527 0.373788 S\n0.691108 0.181472 0.626212 S\n0.744109 0.645353 0.169329 S\n0.472871 0.335549 0.607254 N\n0.527131 0.664450 0.392745 N\n0.555207 0.643848 0.551203 O\n0.350978 0.391886 0.961848 O\n0.138922 0.516888 0.775009 O\n0.189537 0.691260 0.330714 O\n0.839518 0.824629 0.122956 O\n0.217714 0.892773 0.560266 O\n0.782288 0.107226 0.439734 O\n0.861080 0.483111 0.224990 O\n0.649023 0.608113 0.038151 O\n0.395631 0.962796 0.214764 O\n0.604370 0.037204 0.785235 O\n0.160483 0.175370 0.877043 O\n0.444794 0.356151 0.448796 O\n0.810464 0.308739 0.669285 O\n",
"nsites": 24,
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"elements": [
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{
"id": "jvasp-95133",
"created_at": "2022-09-04T14:36:21.938004Z",
"updated_at": "2022-09-04T14:36:21.938020Z",
"structure_string": "Re4 Cl10 O8\n1.0\n5.361234 0.034724 0.913612\n1.110679 8.090739 3.385769\n0.159948 0.062308 11.027948\nRe Cl O\n4 10 8\ndirect\n0.211321 0.405616 0.351224 Re\n0.334613 0.893312 0.810415 Re\n0.788678 0.594383 0.648776 Re\n0.665387 0.106687 0.189586 Re\n0.568235 0.109409 0.700734 Cl\n0.979626 0.364142 0.787303 Cl\n0.431764 0.890591 0.299266 Cl\n0.218964 0.928568 0.609456 Cl\n0.020374 0.635857 0.212697 Cl\n0.781036 0.071432 0.390544 Cl\n0.772134 0.373068 0.108657 Cl\n0.583668 0.803350 0.979820 Cl\n0.227866 0.626932 0.891344 Cl\n0.416332 0.196650 0.020180 Cl\n0.479493 0.447414 0.387027 O\n0.983986 0.670280 0.503163 O\n0.702389 0.746288 0.719193 O\n0.073137 0.990524 0.872660 O\n0.297611 0.253712 0.280808 O\n0.926862 0.009476 0.127340 O\n0.016014 0.329720 0.496838 O\n0.520507 0.552586 0.612973 O\n",
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"elements": [
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{
"id": "jvasp-85711",
"created_at": "2022-09-04T14:36:21.883402Z",
"updated_at": "2022-09-04T14:36:21.883420Z",
"structure_string": "Li2 Al2 P2 H2 O10\n1.0\n2.787375 3.864974 -1.674099\n-3.171860 3.878085 1.491344\n0.003325 -0.004612 7.072909\nLi Al P H O\n2 2 2 2 10\ndirect\n0.249410 0.389907 0.683452 Li\n0.750589 0.610092 0.316547 Li\n0.000000 0.000000 0.000000 Al\n-0.000000 0.000001 0.500000 Al\n0.674373 0.639966 0.732032 P\n0.325626 0.360033 0.267967 P\n0.652172 0.072026 0.150927 H\n0.347827 0.927974 0.849072 H\n0.261740 0.211399 0.104464 O\n0.738259 0.788601 0.895536 O\n0.881400 0.670942 0.610558 O\n0.118599 0.329057 0.389442 O\n0.305646 0.668569 0.162371 O\n0.643506 0.238560 0.430106 O\n0.694353 0.331431 0.837628 O\n0.856914 0.960925 0.224124 O\n0.356493 0.761439 0.569893 O\n0.143085 0.039075 0.775875 O\n",
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"elements": [
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"density": 2.9690674607781733,
"density_atomic": 0.11029466162626202,
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"formula_full": "Li2 Al2 P2 H2 O10",
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{
"id": "jvasp-88587",
"created_at": "2022-09-04T14:36:21.887564Z",
"updated_at": "2022-09-04T14:36:21.887593Z",
"structure_string": "Bi2 Xe2 F18\n1.0\n5.365810 0.042370 1.784514\n0.008627 7.644677 1.479228\n0.137175 -0.047857 8.552638\nBi Xe F\n2 2 18\ndirect\n0.207804 0.343730 0.743351 Bi\n0.792197 0.656270 0.256648 Bi\n0.301844 0.169799 0.214096 Xe\n0.698158 0.830200 0.785903 Xe\n0.942067 0.882713 0.268645 F\n0.971056 0.209365 0.390668 F\n0.142047 0.549456 0.174910 F\n0.875385 0.779982 0.985100 F\n0.266979 0.449697 0.498068 F\n0.662341 0.457861 0.181316 F\n0.462621 0.123203 0.392365 F\n0.456399 0.784024 0.287439 F\n0.543602 0.215976 0.712561 F\n0.337660 0.542139 0.818683 F\n0.028945 0.790635 0.609331 F\n0.124616 0.220018 0.014900 F\n0.733023 0.550303 0.501931 F\n0.537381 0.876797 0.607635 F\n0.638312 0.123265 0.045180 F\n0.857954 0.450544 0.825089 F\n0.057935 0.117287 0.731355 F\n0.361690 0.876735 0.954819 F\n",
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{
"id": "jvasp-85934",
"created_at": "2022-09-04T14:36:21.892093Z",
"updated_at": "2022-09-04T14:36:21.892114Z",
"structure_string": "Li2 U2 As2 O12\n1.0\n5.021007 -0.003429 -0.651124\n-1.397828 5.203560 0.009631\n0.015470 0.078432 10.107198\nLi U As O\n2 2 2 12\ndirect\n0.953809 0.561533 0.226626 Li\n0.046191 0.438467 0.773374 Li\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.411857 0.015847 0.741312 As\n0.588143 0.984153 0.258688 As\n0.183374 0.824821 0.836995 O\n0.538202 0.172897 0.382077 O\n0.273730 0.858074 0.164093 O\n0.461798 0.827103 0.617923 O\n0.280486 0.256338 0.669688 O\n0.726270 0.141925 0.835908 O\n0.719514 0.743662 0.330312 O\n0.823721 0.502572 0.606806 O\n0.235932 0.310587 0.972481 O\n0.176279 0.497427 0.393194 O\n0.816626 0.175178 0.163005 O\n0.764068 0.689412 0.027520 O\n",
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"elements": [
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],
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"density_atomic": 0.0681447908318863,
"volume": 264.1434478008177,
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{
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"created_at": "2022-09-04T14:36:21.916874Z",
"updated_at": "2022-09-04T14:36:21.916901Z",
"structure_string": "Li5 Ti2 Cu3 O10\n1.0\n5.063355 -0.020311 -0.003814\n-1.524534 5.323257 0.029322\n-1.745750 -2.262615 7.018643\nLi Ti Cu O\n5 2 3 10\ndirect\n0.214442 0.878867 0.381449 Li\n0.401843 0.318283 0.800311 Li\n0.500000 0.500000 0.500000 Li\n0.598156 0.681717 0.199689 Li\n0.785557 0.121133 0.618551 Li\n0.096207 0.698424 0.691451 Ti\n0.903793 0.301576 0.308549 Ti\n0.698830 0.887187 0.899720 Cu\n0.301169 0.112813 0.100280 Cu\n0.000000 0.500000 -0.000000 Cu\n0.648874 0.327722 0.066093 O\n0.061692 0.031835 0.838615 O\n0.351126 0.672278 0.933907 O\n0.129507 0.332142 0.548958 O\n0.220494 0.527716 0.245824 O\n0.460936 0.872789 0.660399 O\n0.539064 0.127211 0.339601 O\n0.779506 0.472284 0.754176 O\n0.870493 0.667858 0.451042 O\n0.938308 0.968165 0.161385 O\n",
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"density_atomic": 0.10568126159447057,
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"formula_full": "Li5 Ti2 Cu3 O10",
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{
"id": "jvasp-103967",
"created_at": "2022-09-04T14:36:30.893046Z",
"updated_at": "2022-09-04T14:36:30.893083Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n4.021440 0.085083 0.140409\n0.859958 3.987264 0.730895\n0.061545 0.236442 10.197469\nCd H C O\n1 8 6 4\ndirect\n0.698199 0.971888 0.205013 Cd\n0.505777 -0.004498 0.502602 H\n0.382166 0.401564 0.546542 H\n0.977676 0.846499 0.615747 H\n0.526866 0.699202 0.746026 H\n0.014183 0.542302 0.863459 H\n0.890570 0.948320 0.907444 H\n0.869480 0.244756 0.663995 H\n0.418614 0.097428 0.794303 H\n0.323374 0.614636 0.013305 C\n0.109437 0.751855 0.887113 C\n0.310347 0.898664 0.767555 C\n0.072995 0.329155 0.396715 C\n0.286909 0.191988 0.522912 C\n0.085977 0.045259 0.642478 C\n0.257124 0.765675 0.112816 O\n0.829294 0.589458 0.395311 O\n0.139293 0.178126 0.297204 O\n0.567023 0.354288 0.014710 O\n",
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],
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"density_atomic": 0.11723431655739829,
"volume": 162.0685867239013,
"volume_molar": 5.136841273818952,
"formula_full": "Cd1 H8 C6 O4",
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{
"id": "jvasp-95442",
"created_at": "2022-09-04T14:36:22.052653Z",
"updated_at": "2022-09-04T14:36:22.052672Z",
"structure_string": "Cu1 C2 S2 O6 F6\n1.0\n4.695334 0.016955 1.049816\n2.388266 4.259605 0.120444\n0.037073 -0.072638 10.691707\nCu C S O F\n1 2 2 6 6\ndirect\n0.500000 0.500000 0.000000 Cu\n0.054538 0.713811 0.665279 C\n0.945462 0.286189 0.334722 C\n0.057703 0.222317 0.155171 S\n0.942296 0.777682 0.844829 S\n0.363487 0.234185 0.119046 O\n0.781084 0.489494 0.118700 O\n0.636513 0.765815 0.880953 O\n0.906115 0.083686 0.873696 O\n0.093884 0.916314 0.126306 O\n0.218915 0.510505 0.881300 O\n0.183655 0.051888 0.380375 F\n0.661042 0.286241 0.379957 F\n0.338958 0.713758 0.620044 F\n0.816345 0.948111 0.619625 F\n0.088884 0.435812 0.627212 F\n0.911116 0.564188 0.372788 F\n",
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"elements": [
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"density_atomic": 0.0797757577324605,
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"volume_molar": 7.548835550012721,
"formula_full": "Cu1 C2 S2 O6 F6",
"formula_reduced": "CuC2S2(OF)6",
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{
"id": "jvasp-43212",
"created_at": "2022-09-04T14:36:22.232713Z",
"updated_at": "2022-09-04T14:36:22.232748Z",
"structure_string": "Li5 Cr2 Co3 O10\n1.0\n4.978813 -0.034191 -0.010065\n0.764329 4.920912 -0.012240\n2.455522 2.066087 6.840295\nLi Cr Co O\n5 2 3 10\ndirect\n0.218809 0.498229 0.588458 Li\n0.411571 0.487643 0.209106 Li\n0.500000 0.000001 0.499999 Li\n0.588429 0.512358 0.790893 Li\n0.781191 0.501772 0.411541 Li\n0.106028 0.992809 0.304197 Cr\n0.893972 0.007192 0.695802 Cr\n0.698150 0.999746 0.101964 Co\n0.301850 0.000255 0.898035 Co\n0.000000 0.500000 -0.000000 Co\n0.642328 0.776130 0.948013 O\n0.038122 0.770009 0.134154 O\n0.357672 0.223871 0.051986 O\n0.135506 0.231446 0.451714 O\n0.222414 0.759972 0.767702 O\n0.445582 0.769072 0.335287 O\n0.554418 0.230929 0.664712 O\n0.777586 0.240029 0.232297 O\n0.864494 0.768555 0.548285 O\n0.961877 0.229992 0.865845 O\n",
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],
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"density": 4.69980782922274,
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"formula_full": "Li5 Cr2 Co3 O10",
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{
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"created_at": "2022-09-04T14:36:22.442030Z",
"updated_at": "2022-09-04T14:36:22.442052Z",
"structure_string": "Li2 Mn2 P4 O14\n1.0\n5.860566 0.075221 0.200377\n-1.751131 5.745467 0.157286\n-1.291699 -1.431767 7.590332\nLi Mn P O\n2 2 4 14\ndirect\n0.000000 0.000000 0.000000 Li\n-0.000000 -0.000000 0.500000 Li\n0.654527 0.306420 0.786970 Mn\n0.345474 0.693580 0.213030 Mn\n0.195063 0.471201 0.795589 P\n0.582706 0.774587 0.672162 P\n0.417295 0.225413 0.327839 P\n0.804938 0.528799 0.204412 P\n0.384621 0.013950 0.188313 O\n0.268175 0.371738 0.241440 O\n0.695345 0.383987 0.354825 O\n0.050199 0.697206 0.299256 O\n0.644412 0.833601 0.498248 O\n0.355589 0.166399 0.501753 O\n0.615380 -0.013951 0.811687 O\n0.304656 0.616013 0.645176 O\n0.731826 0.628262 0.758561 O\n0.650126 0.689334 0.151280 O\n0.349875 0.310666 0.848721 O\n0.187063 0.649128 0.942950 O\n0.949802 0.302794 0.700744 O\n0.812938 0.350872 0.057051 O\n",
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],
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"density_atomic": 0.08465671184943986,
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"formula_full": "Li2 Mn2 P4 O14",
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}
]
}