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{
"id": "jvasp-28624",
"created_at": "2022-09-04T14:38:09.037639Z",
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"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n3.408458 -0.000004 -0.000012\n-1.704233 2.951807 -0.000012\n-0.000120 -0.000211 36.382649\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.333333 0.666674 0.331082 Te\n0.333358 0.666704 0.709715 Te\n0.333334 0.666659 0.227443 Te\n0.333336 0.666660 0.606740 Te\n0.333324 0.666651 0.096601 Mo\n0.333336 0.666671 0.468789 Mo\n0.666680 0.333350 0.658270 Mo\n0.666666 0.333335 0.279295 W\n0.666661 0.333323 0.423503 Se\n0.666675 0.333354 0.514066 Se\n0.666654 0.333310 0.055380 S\n0.666659 0.333325 0.137868 S\n",
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{
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"structure_string": "Li4 Sc2 P2 C2 O14\n1.0\n0.000000 4.804979 0.090515\n6.528101 0.000000 0.000000\n0.000000 -0.291243 -8.777435\nLi Sc P C O\n4 2 2 2 14\ndirect\n0.789881 0.000680 0.199651 Li\n0.789881 0.499319 0.199651 Li\n0.210120 0.500680 0.800350 Li\n0.210120 -0.000680 0.800350 Li\n0.233850 0.250000 0.359077 Sc\n0.766151 0.750000 0.640924 Sc\n0.280294 0.750000 0.408590 P\n0.719707 0.250000 0.591411 P\n0.261086 0.250000 0.062355 C\n0.738915 0.750000 0.937646 C\n0.525027 0.750000 0.837641 O\n0.832970 0.058897 0.675688 O\n0.832970 0.441103 0.675688 O\n0.197653 0.750000 0.578209 O\n0.394883 0.250000 0.583486 O\n0.605118 0.750000 0.416515 O\n0.018670 0.250000 0.122885 O\n0.167031 0.558897 0.324313 O\n0.167031 0.941103 0.324313 O\n0.474974 0.250000 0.162361 O\n0.981331 0.750000 0.877116 O\n0.709666 0.750000 0.080220 O\n0.802348 0.250000 0.421792 O\n0.290335 0.250000 0.919781 O\n",
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"density_atomic": 0.08722416140194172,
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{
"id": "jvasp-44558",
"created_at": "2022-09-04T14:38:12.925216Z",
"updated_at": "2022-09-04T14:38:12.925230Z",
"structure_string": "K6 Zn2 P2 C2 O14\n1.0\n0.000000 5.600674 -0.021348\n6.815533 0.000000 0.000000\n0.000000 -0.069025 -9.544491\nK Zn P C O\n6 2 2 2 14\ndirect\n0.755929 0.250000 0.070774 K\n0.255220 0.009547 0.284590 K\n0.255220 0.490453 0.284590 K\n0.744780 0.509547 0.715410 K\n0.744780 0.990453 0.715410 K\n0.244071 0.750000 0.929226 K\n0.759432 0.750000 0.356624 Zn\n0.240569 0.250000 0.643377 Zn\n0.264580 0.750000 0.580510 P\n0.735420 0.250000 0.419490 P\n0.745294 0.750000 0.081003 C\n0.254706 0.250000 0.918997 C\n0.452128 0.250000 0.846483 O\n0.240598 0.933946 0.675682 O\n0.240598 0.566054 0.675682 O\n0.516411 0.750000 0.511464 O\n0.929227 0.250000 0.535075 O\n0.070773 0.750000 0.464925 O\n0.258455 0.250000 0.054377 O\n0.759402 0.433946 0.324318 O\n0.759402 0.066054 0.324318 O\n0.547872 0.750000 0.153518 O\n0.946277 0.750000 0.150368 O\n0.053723 0.250000 0.849632 O\n0.483589 0.250000 0.488536 O\n0.741545 0.750000 0.945623 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.07136224176290137,
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"formula_full": "K6 Zn2 P2 C2 O14",
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{
"id": "jvasp-12712",
"created_at": "2022-09-04T14:38:14.749412Z",
"updated_at": "2022-09-04T14:38:14.749437Z",
"structure_string": "Li2 V2 P2 O8 F2\n1.0\n5.174304 -0.020492 0.001662\n-0.740951 5.278286 0.009173\n-2.347359 -2.449414 6.431068\nLi V P O F\n2 2 2 8 2\ndirect\n0.264712 0.616831 0.190076 Li\n0.735287 0.383170 0.809923 Li\n0.000000 0.000000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.320211 0.637742 0.763354 P\n0.679788 0.362260 0.236645 P\n0.313048 0.336805 0.659621 O\n0.686951 0.663197 0.340378 O\n0.370092 0.239610 0.078941 O\n0.754333 0.221741 0.395774 O\n0.629907 0.760392 0.921059 O\n0.245666 0.778261 0.604225 O\n0.120160 0.657367 0.886084 O\n0.879839 0.342635 0.113915 O\n0.134635 0.932841 0.266265 F\n0.865364 0.067161 0.733734 F\n",
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"density_atomic": 0.09107235101389798,
"volume": 175.68449504019438,
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"formula_full": "Li2 V2 P2 O8 F2",
"formula_reduced": "LiVPO4F",
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{
"id": "jvasp-44783",
"created_at": "2022-09-04T14:38:08.939646Z",
"updated_at": "2022-09-04T14:38:08.939671Z",
"structure_string": "Li4 Ti2 V3 Cr3 O16\n1.0\n5.819213 0.001316 -0.000446\n-2.909545 -5.040913 0.005644\n-0.048175 0.017256 -9.463685\nLi Ti V Cr O\n4 2 3 3 16\ndirect\n0.659706 0.329859 0.103751 Li\n0.001270 0.000640 0.005410 Li\n0.004019 0.002046 0.505126 Li\n0.328117 0.664065 0.607425 Li\n0.669425 0.334745 0.505439 Ti\n0.335250 0.667621 0.002489 Ti\n0.172868 0.821171 0.283211 V\n0.348967 0.174472 0.780811 V\n0.172855 0.351723 0.283207 V\n0.662777 0.831407 0.286702 Cr\n0.827331 0.658566 0.785616 Cr\n0.827330 0.168773 0.785615 Cr\n0.666356 0.833181 0.903832 O\n0.167465 0.833968 0.902214 O\n0.335011 0.667522 0.401262 O\n0.479576 0.519772 0.160758 O\n0.479575 0.959824 0.160755 O\n0.334581 0.167313 0.400849 O\n0.515497 0.034868 0.657926 O\n0.957286 0.478645 0.661979 O\n0.837214 0.169935 0.403409 O\n0.005174 0.002602 0.193865 O\n0.003656 0.001832 0.693348 O\n0.659245 0.329629 0.897567 O\n0.029257 0.514640 0.156025 O\n0.837219 0.667328 0.403419 O\n0.515495 0.480632 0.657929 O\n0.167463 0.333495 0.902217 O\n",
"nsites": 28,
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"density_atomic": 0.10087456469082524,
"volume": 277.57244936638284,
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"formula_full": "Li4 Ti2 V3 Cr3 O16",
"formula_reduced": "Li4Ti2V3Cr3O16",
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},
{
"id": "jvasp-44614",
"created_at": "2022-09-04T14:38:14.722084Z",
"updated_at": "2022-09-04T14:38:14.722111Z",
"structure_string": "Li4 Mn2 C2 S2 O14\n1.0\n0.000000 4.814294 0.198961\n6.389873 0.000000 0.000000\n0.000000 -0.737084 -9.101688\nLi Mn C S O\n4 2 2 2 14\ndirect\n0.783544 0.483337 0.168034 Li\n0.783544 0.016663 0.168034 Li\n0.216456 0.516662 0.831966 Li\n0.216456 0.983337 0.831966 Li\n0.255754 0.250000 0.366122 Mn\n0.744246 0.750000 0.633879 Mn\n0.272821 0.250000 0.070820 C\n0.727179 0.750000 0.929181 C\n0.234891 0.750000 0.396767 S\n0.765109 0.250000 0.603233 S\n0.518565 0.750000 0.820528 O\n0.873103 0.063344 0.687802 O\n0.873103 0.436655 0.687802 O\n0.150675 0.750000 0.546961 O\n0.452692 0.250000 0.586822 O\n0.547308 0.750000 0.413178 O\n0.022022 0.250000 0.107781 O\n0.126897 0.563344 0.312198 O\n0.126897 0.936655 0.312198 O\n0.481436 0.250000 0.179473 O\n0.977978 0.750000 0.892220 O\n0.677601 0.750000 0.063740 O\n0.849325 0.250000 0.453039 O\n0.322399 0.250000 0.936261 O\n",
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"density": 2.676463831015512,
"density_atomic": 0.08600434632610657,
"volume": 279.05566433815,
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"formula_full": "Li4 Mn2 C2 S2 O14",
"formula_reduced": "Li2MnCSO7",
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{
"id": "jvasp-44472",
"created_at": "2022-09-04T14:38:13.295910Z",
"updated_at": "2022-09-04T14:38:13.295934Z",
"structure_string": "Li4 Cu2 Sb2 P4 O16\n1.0\n0.000000 4.758281 0.256818\n6.895640 0.000000 0.000000\n0.000000 -1.109395 -10.294860\nLi Cu Sb P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.967685 0.250000 0.260246 Cu\n0.032316 0.750000 0.739754 Cu\n0.441331 0.750000 0.218576 Sb\n0.558670 0.250000 0.781424 Sb\n0.562532 0.750000 0.926323 P\n0.098476 0.250000 0.567217 P\n0.901525 0.750000 0.432783 P\n0.437469 0.250000 0.073676 P\n0.673519 0.934227 0.867485 O\n0.673519 0.565773 0.867485 O\n0.259602 0.424398 0.648602 O\n0.259602 0.075602 0.648602 O\n0.778150 0.250000 0.565482 O\n0.808741 0.750000 0.568606 O\n0.191260 0.250000 0.431393 O\n0.764292 0.250000 0.079033 O\n0.740399 0.924398 0.351398 O\n0.740399 0.575602 0.351398 O\n0.326482 0.434227 0.132514 O\n0.326482 0.065773 0.132514 O\n0.235709 0.750000 0.920967 O\n0.716367 0.750000 0.076289 O\n0.221851 0.750000 0.434518 O\n0.283633 0.250000 0.923711 O\n",
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{
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"created_at": "2022-09-04T14:36:05.335332Z",
"updated_at": "2022-09-04T14:36:05.335358Z",
"structure_string": "Li3 V2 P4 H2 O16\n1.0\n4.845402 -0.008293 -0.009861\n1.893135 7.216016 -0.030518\n0.058206 0.043004 7.938686\nLi V P H O\n3 2 4 2 16\ndirect\n0.385509 0.155367 0.867038 Li\n0.607273 0.842388 0.131588 Li\n0.897055 0.647118 0.627867 Li\n0.493317 0.006984 0.501545 V\n0.002657 0.496606 0.003295 V\n0.634501 0.239818 0.160108 P\n0.869265 0.265518 0.654031 P\n0.130873 0.738150 0.345670 P\n0.371217 0.763920 0.845919 P\n0.466805 0.510423 0.491001 H\n0.974319 0.012111 0.011489 H\n0.651670 0.145392 0.680398 O\n0.848548 0.358453 0.172518 O\n0.741111 0.446362 0.563700 O\n0.623754 0.651756 0.953795 O\n0.485909 0.808134 0.673077 O\n0.762403 0.052760 0.061248 O\n0.350161 0.855114 0.321781 O\n0.149797 0.647091 0.825185 O\n0.543526 0.184338 0.332202 O\n0.378949 0.338110 0.049370 O\n0.254104 0.557898 0.447336 O\n0.987348 0.307802 0.827224 O\n0.020998 0.690322 0.174435 O\n0.127168 0.142515 0.555168 O\n0.251777 0.945296 0.943079 O\n0.874423 0.845558 0.452903 O\n",
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"formula_full": "Li3 V2 P4 H2 O16",
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{
"id": "jvasp-48011",
"created_at": "2022-09-04T14:35:55.461894Z",
"updated_at": "2022-09-04T14:35:55.461926Z",
"structure_string": "Li4 Mn2 Cr3 Co3 O16\n1.0\n5.668435 -0.004395 0.005322\n2.804418 4.925991 0.003057\n0.027524 0.020142 9.214438\nLi Mn Cr Co O\n4 2 3 3 16\ndirect\n0.332180 0.332183 0.107943 Li\n0.006704 0.006832 0.004932 Li\n0.004622 0.004546 0.502502 Li\n0.665300 0.665329 0.601919 Li\n0.331980 0.331972 0.508379 Mn\n0.665133 0.665188 0.013149 Mn\n0.172445 0.654895 0.786312 Cr\n0.654815 0.172521 0.786310 Cr\n0.826549 0.826516 0.285890 Cr\n0.831000 0.341433 0.287124 Co\n0.171523 0.171596 0.786939 Co\n0.341467 0.830968 0.287125 Co\n0.834530 0.834613 0.902419 O\n0.334208 0.832976 0.901060 O\n0.663594 0.663563 0.396196 O\n0.960796 0.517432 0.156418 O\n0.517446 0.960801 0.156433 O\n0.167501 0.167469 0.399047 O\n0.477592 0.037984 0.656746 O\n0.480550 0.480626 0.655482 O\n0.668537 0.164711 0.401347 O\n0.001740 0.001697 0.193799 O\n0.001140 0.001223 0.692419 O\n0.332549 0.332622 0.900521 O\n0.520192 0.520161 0.162645 O\n0.164757 0.668489 0.401332 O\n0.037948 0.477650 0.656735 O\n0.832887 0.334306 0.901038 O\n",
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"formula_full": "Li4 Mn2 Cr3 Co3 O16",
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{
"id": "jvasp-97474",
"created_at": "2022-09-04T14:36:04.598959Z",
"updated_at": "2022-09-04T14:36:04.598980Z",
"structure_string": "H24 W6 C8 N2 Cl18\n1.0\n10.667366 0.000000 0.000000\n-5.333683 9.238209 -0.000000\n0.000000 -0.000000 8.416756\nH W C N Cl\n24 6 8 2 18\ndirect\n0.875120 0.353414 0.692245 H\n0.478295 0.124880 0.692245 H\n0.277348 0.554696 0.071600 H\n0.521706 0.646586 0.307755 H\n0.646586 0.124880 0.692245 H\n0.819144 0.409572 0.518120 H\n0.353414 0.478294 0.307755 H\n0.590428 0.180856 0.518120 H\n0.445305 0.722652 0.071600 H\n0.124881 0.646586 0.307755 H\n0.277348 0.722652 0.071600 H\n0.180856 0.590428 0.481880 H\n0.478295 0.353414 0.692245 H\n0.124881 0.478294 0.307755 H\n0.554696 0.277348 0.928400 H\n0.521706 0.875120 0.307755 H\n0.353414 0.875120 0.307755 H\n0.590428 0.409572 0.518120 H\n0.722653 0.445305 0.928400 H\n0.409572 0.590428 0.481880 H\n0.646586 0.521706 0.692245 H\n0.409572 0.819144 0.481880 H\n0.722653 0.277348 0.928400 H\n0.875120 0.521706 0.692245 H\n0.813917 0.906958 0.871600 W\n0.093042 0.186083 0.871600 W\n0.093042 0.906958 0.871600 W\n0.906959 0.813917 0.128400 W\n0.186083 0.093042 0.128400 W\n0.906959 0.093042 0.128400 W\n0.666667 0.333333 0.886671 C\n0.589575 0.179150 0.648008 C\n0.179150 0.589575 0.351992 C\n0.589575 0.410425 0.648008 C\n0.333333 0.666667 0.113330 C\n0.410425 0.589575 0.351992 C\n0.410425 0.820850 0.351992 C\n0.820850 0.410425 0.648008 C\n0.666667 0.333333 0.707625 N\n0.333333 0.666667 0.292376 N\n0.896787 0.793573 0.679356 Cl\n0.103214 0.206427 0.320645 Cl\n0.206427 0.103214 0.679356 Cl\n0.326366 0.000000 0.000000 Cl\n0.673634 0.673634 0.000000 Cl\n0.000000 0.326366 0.000000 Cl\n0.103214 0.896787 0.320645 Cl\n0.201055 0.798945 0.698735 Cl\n0.201055 0.402110 0.698735 Cl\n0.798945 0.201055 0.301265 Cl\n0.798946 0.597890 0.301265 Cl\n0.793574 0.896787 0.320645 Cl\n0.000000 0.673634 0.000000 Cl\n0.673634 0.000000 0.000000 Cl\n0.597891 0.798945 0.698735 Cl\n0.326366 0.326366 0.000000 Cl\n0.402110 0.201055 0.301265 Cl\n0.896787 0.103214 0.679356 Cl\n",
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"formula_full": "H24 W6 C8 N2 Cl18",
"formula_reduced": "H12W3C4NCl9",
"formula_anonymous": "AB3C4D9E12",
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},
{
"id": "jvasp-63014",
"created_at": "2022-09-04T14:36:05.406779Z",
"updated_at": "2022-09-04T14:36:05.406806Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842816 0.001983\n7.642957 0.000000 0.000000\n0.000000 -0.034316 -9.706679\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991971 0.393734 0.836443 Ca\n0.008028 0.893734 0.663558 Ca\n0.008029 0.606266 0.163558 Ca\n0.991972 0.106266 0.336443 Ca\n0.529274 0.732432 0.915928 Si\n0.470726 0.232431 0.584072 Si\n0.470726 0.267569 0.084072 Si\n0.529274 0.767569 0.415928 Si\n0.428438 0.911357 0.159021 B\n0.571563 0.411357 0.340979 B\n0.571562 0.088644 0.840979 B\n0.428438 0.588644 0.659021 B\n0.809998 0.535167 0.577346 H\n0.190002 0.035167 0.922654 H\n0.809999 0.964834 0.077346 H\n0.190002 0.464834 0.422654 H\n0.678278 0.335247 0.211213 O\n0.261002 0.413732 0.336695 O\n0.738999 0.913732 0.163305 O\n0.687371 0.588975 0.354286 O\n0.312629 0.088975 0.145715 O\n0.312629 0.411025 0.645715 O\n0.687371 0.911026 0.854286 O\n0.321723 0.835248 0.288787 O\n0.678277 0.164753 0.711213 O\n0.241707 0.095476 0.535992 O\n0.325932 0.697581 0.542353 O\n0.674068 0.197580 0.957648 O\n0.674069 0.302420 0.457648 O\n0.325932 0.802420 0.042353 O\n0.758293 0.904525 0.464009 O\n0.241707 0.404524 0.035991 O\n0.261001 0.086268 0.836695 O\n0.758293 0.595476 0.964009 O\n0.321723 0.664753 0.788787 O\n0.738999 0.586269 0.663305 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "B-Ca-H-O-Si",
"density": 2.9576299620212554,
"density_atomic": 0.10020123559687784,
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{
"id": "jvasp-86554",
"created_at": "2022-09-04T14:36:05.409346Z",
"updated_at": "2022-09-04T14:36:05.409376Z",
"structure_string": "Hg2 C2 S2 O6 F6\n1.0\n5.064907 -0.026199 -0.647031\n-0.398761 5.217588 -0.397606\n-0.082654 0.334347 9.885966\nHg C S O F\n2 2 2 6 6\ndirect\n0.168093 0.133114 0.587221 Hg\n0.831909 0.866887 0.412779 Hg\n0.335437 0.238775 0.126898 C\n0.664565 0.761226 0.873102 C\n0.355334 0.434288 0.290232 S\n0.644668 0.565712 0.709768 S\n0.083196 0.476414 0.304748 O\n0.916805 0.523587 0.695252 O\n0.507758 0.719841 0.607670 O\n0.515613 0.669031 0.262307 O\n0.484389 0.330969 0.737693 O\n0.492243 0.280160 0.392331 O\n0.169277 0.028676 0.132815 F\n0.579289 0.167214 0.112272 F\n0.243435 0.370958 0.019435 F\n0.830725 -0.028676 0.867186 F\n0.756567 0.629043 0.980565 F\n0.420713 0.832787 0.887728 F\n",
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"elements": [
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],
"chemical_system": "C-F-Hg-O-S",
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"density_atomic": 0.06879974973397138,
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"formula_full": "Hg2 C2 S2 O6 F6",
"formula_reduced": "HgCS(OF)3",
"formula_anonymous": "ABCD3E3",
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]
}