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{
"id": "jvasp-111706",
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"structure_string": "Li8 Mn2 Ge4 S14\n1.0\n9.097344 0.013842 0.638857\n6.632948 6.226222 0.638857\n-0.032032 -0.012707 10.102776\nLi Mn Ge S\n8 2 4 14\ndirect\n0.568658 0.271505 0.292995 Li\n0.271506 0.568657 0.792996 Li\n0.025037 0.679683 0.140177 Li\n0.679684 0.025036 0.640177 Li\n0.975806 0.305970 0.218693 Li\n0.305971 0.975805 0.718693 Li\n0.894675 0.529704 0.858076 Li\n0.529705 0.894674 0.358076 Li\n0.818837 0.169330 0.940004 Mn\n0.169331 0.818836 0.440004 Mn\n0.396417 0.741597 0.079339 Ge\n0.741598 0.396416 0.579339 Ge\n0.448264 0.117752 0.018821 Ge\n0.117753 0.448264 0.518821 Ge\n0.568126 0.190754 0.853096 S\n0.508677 0.846522 0.926846 S\n0.846523 0.508676 0.426846 S\n0.678203 0.391571 0.129090 S\n0.391572 0.678203 0.629090 S\n0.271646 0.925786 0.265500 S\n0.925787 0.271645 0.765500 S\n0.143448 0.796361 0.985828 S\n0.796362 0.143446 0.485828 S\n0.652445 0.983039 0.192028 S\n0.983041 0.652444 0.692028 S\n0.098959 0.394943 0.052534 S\n0.394944 0.098958 0.552534 S\n0.190755 0.568125 0.353096 S\n",
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{
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"structure_string": "Li16 U4 F32\n1.0\n5.801366 0.000000 -0.000000\n0.000000 10.057529 0.000000\n0.000000 0.000000 9.794113\nLi U F\n16 4 32\ndirect\n0.870229 0.419778 0.899670 Li\n0.629772 0.419778 0.399670 Li\n0.129771 0.580222 0.100330 Li\n0.878713 0.946919 0.628307 Li\n0.378713 0.053081 0.871693 Li\n0.121288 0.446919 0.371693 Li\n0.621288 0.553081 0.128307 Li\n0.621288 0.946919 0.128307 Li\n0.121288 0.053081 0.371693 Li\n0.378713 0.446919 0.871693 Li\n0.370229 0.919778 0.600330 Li\n0.870229 0.080222 0.899670 Li\n0.629772 0.080222 0.399670 Li\n0.129771 0.919778 0.100330 Li\n0.370229 0.580222 0.600330 Li\n0.878713 0.553081 0.628307 Li\n0.868351 0.750000 0.363075 U\n0.368351 0.250000 0.136925 U\n0.131650 0.250000 0.636924 U\n0.631650 0.750000 0.863075 U\n0.625934 0.969991 0.760773 F\n0.114266 0.613808 0.481271 F\n0.114266 0.886193 0.481271 F\n0.614267 0.386193 0.018728 F\n0.874067 0.530009 0.260773 F\n0.867059 0.889885 0.983478 F\n0.367058 0.110115 0.516522 F\n0.132942 0.389885 0.016522 F\n0.632942 0.610115 0.483478 F\n0.132942 0.110115 0.016522 F\n0.632942 0.889885 0.483478 F\n0.867059 0.610115 0.983478 F\n0.367058 0.389885 0.516522 F\n0.385734 0.886193 0.981271 F\n0.885734 0.113808 0.518728 F\n0.129937 0.750000 0.199753 F\n0.629937 0.250000 0.300247 F\n0.870064 0.250000 0.800247 F\n0.370063 0.750000 0.699753 F\n0.622104 0.750000 0.190341 F\n0.122103 0.250000 0.309659 F\n0.377897 0.250000 0.809659 F\n0.877897 0.750000 0.690341 F\n0.125934 0.469991 0.739227 F\n0.625934 0.530009 0.760773 F\n0.385734 0.613808 0.981271 F\n0.374067 0.030009 0.239227 F\n0.614267 0.113808 0.018728 F\n0.374067 0.469991 0.239227 F\n0.125934 0.030009 0.739227 F\n0.885734 0.386193 0.518728 F\n0.874067 0.969991 0.260773 F\n",
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{
"id": "jvasp-96984",
"created_at": "2022-09-04T14:36:19.366889Z",
"updated_at": "2022-09-04T14:36:19.366903Z",
"structure_string": "Ca4 V12 O28\n1.0\n5.295766 -0.000000 0.000000\n0.000000 10.388904 0.000000\n0.000000 0.000000 10.386648\nCa V O\n4 12 28\ndirect\n0.701766 0.750000 0.915546 Ca\n0.201766 0.250000 0.584454 Ca\n0.298235 0.250000 0.084454 Ca\n0.798235 0.750000 0.415546 Ca\n0.720323 0.980277 0.684010 V\n0.779678 0.980277 0.184010 V\n0.720323 0.519722 0.684010 V\n0.279677 0.019723 0.315990 V\n0.288241 0.750000 0.203751 V\n0.788241 0.250000 0.296249 V\n0.711760 0.250000 0.796249 V\n0.211760 0.750000 0.703751 V\n0.779678 0.519722 0.184010 V\n0.279677 0.480277 0.315990 V\n0.220323 0.480277 0.815990 V\n0.220323 0.019723 0.815990 V\n0.761716 0.936958 0.031883 O\n0.738285 0.936958 0.531883 O\n0.238285 0.063042 0.968117 O\n0.261716 0.436958 0.468117 O\n0.761716 0.563042 0.031883 O\n0.261716 0.063042 0.468117 O\n0.953300 0.120045 0.730632 O\n0.302533 0.750000 0.045041 O\n0.453299 0.879955 0.769368 O\n0.046701 0.620045 0.269368 O\n0.546701 0.379955 0.230632 O\n0.046701 0.879955 0.269368 O\n0.546701 0.120045 0.230632 O\n0.953300 0.379955 0.730632 O\n0.453299 0.620045 0.769368 O\n0.479839 0.120097 0.724369 O\n0.238285 0.436958 0.968117 O\n0.979840 0.879902 0.775631 O\n0.020161 0.379902 0.224369 O\n0.520161 0.879902 0.275631 O\n0.020161 0.120097 0.224369 O\n0.479839 0.379902 0.724369 O\n0.979840 0.620097 0.775631 O\n0.197467 0.750000 0.545041 O\n0.697468 0.250000 0.954959 O\n0.802533 0.250000 0.454959 O\n0.520161 0.620097 0.275631 O\n0.738285 0.563042 0.531883 O\n",
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"elements": [
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"chemical_system": "Ca-O-V",
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"volume": 571.4443379212672,
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"formula_full": "Ca4 V12 O28",
"formula_reduced": "CaV3O7",
"formula_anonymous": "AB3C7",
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},
{
"id": "jvasp-40899",
"created_at": "2022-09-04T14:38:34.779663Z",
"updated_at": "2022-09-04T14:38:34.779692Z",
"structure_string": "Er16 Ga6 Co2\n1.0\n4.915150 -8.513291 0.000000\n4.915150 8.513291 0.000000\n-0.000000 -0.000000 6.827752\nEr Ga Co\n16 6 2\ndirect\n0.000000 0.000000 0.267422 Er\n0.536637 0.073273 0.793300 Er\n0.926727 0.463363 0.793300 Er\n0.073273 0.536637 0.293301 Er\n0.463363 0.926727 0.293301 Er\n0.463363 0.536637 0.293301 Er\n0.666667 0.333333 0.173145 Er\n0.333333 0.666667 0.673145 Er\n0.536637 0.463363 0.793300 Er\n0.345602 0.172802 0.489243 Er\n0.654398 0.827199 0.989243 Er\n0.172802 0.345602 0.989243 Er\n0.827198 0.172802 0.489243 Er\n0.172802 0.827198 0.989243 Er\n0.000000 0.000000 0.767422 Er\n0.827199 0.654398 0.489243 Er\n0.163721 0.836279 0.542432 Ga\n0.836279 0.163721 0.042433 Ga\n0.163721 0.327442 0.542432 Ga\n0.672558 0.836279 0.542432 Ga\n0.327442 0.163721 0.042433 Ga\n0.836279 0.672558 0.042433 Ga\n0.333333 0.666667 0.057562 Co\n0.666667 0.333333 0.557562 Co\n",
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"elements": [
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],
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"density": 9.335331592584266,
"density_atomic": 0.04200193061468932,
"volume": 571.402305769404,
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{
"id": "jvasp-98257",
"created_at": "2022-09-04T14:35:46.138928Z",
"updated_at": "2022-09-04T14:35:46.138960Z",
"structure_string": "Li4 Be4 H32 C4 N4 O4 F16\n1.0\n4.745512 0.000000 0.000000\n0.000000 9.819957 -1.644965\n0.000000 0.181006 12.227003\nLi Be H C N O F\n4 4 32 4 4 4 16\ndirect\n0.674482 0.149699 0.494784 Li\n0.325517 0.850302 0.505217 Li\n0.174482 0.350302 0.505216 Li\n0.825517 0.649699 0.494784 Li\n0.826527 0.883394 0.369367 Be\n0.326527 0.616607 0.630633 Be\n0.173473 0.116607 0.630633 Be\n0.673472 0.383394 0.369367 Be\n0.916445 0.329392 0.731460 H\n0.413355 0.259391 0.988021 H\n0.242856 0.573498 0.085649 H\n0.535407 0.539397 0.852218 H\n0.762549 0.748084 0.123182 H\n0.938992 0.824171 0.731625 H\n0.237450 0.251917 0.876818 H\n0.964592 0.039397 0.852218 H\n0.586645 0.740610 0.011979 H\n0.088797 0.446203 0.155802 H\n0.913355 0.240610 0.011979 H\n0.416446 0.170608 0.268540 H\n0.911203 0.553797 0.844199 H\n0.767086 0.943863 0.673748 H\n0.737450 0.248083 0.123182 H\n0.267086 0.556137 0.326253 H\n0.438992 0.675830 0.268375 H\n0.257143 0.073497 0.085649 H\n0.035407 0.960604 0.147782 H\n0.742856 0.926503 0.914351 H\n0.583554 0.829392 0.731460 H\n0.411203 0.946204 0.155802 H\n0.232914 0.056137 0.326253 H\n0.061008 0.175830 0.268375 H\n0.588797 0.053797 0.844198 H\n0.083554 0.670608 0.268540 H\n0.561008 0.324171 0.731625 H\n0.732914 0.443863 0.673747 H\n0.262550 0.751917 0.876818 H\n0.757143 0.426503 0.914351 H\n0.086645 0.759391 0.988021 H\n0.464593 0.460603 0.147782 H\n0.234544 0.016350 0.154687 C\n0.765455 0.983650 0.845314 C\n0.265456 0.516351 0.154687 C\n0.734544 0.483650 0.845314 C\n0.764364 0.887900 0.738589 N\n0.235636 0.112101 0.261411 N\n0.735635 0.387899 0.738589 N\n0.264364 0.612101 0.261411 N\n0.274228 0.780250 0.957422 O\n0.725771 0.219750 0.042578 O\n0.225771 0.280250 0.957422 O\n0.774228 0.719751 0.042578 O\n0.208385 0.675724 0.526647 F\n0.214213 0.472019 0.632977 F\n0.708385 0.824276 0.473354 F\n0.751530 0.280297 0.262957 F\n0.844616 0.111862 0.621616 F\n0.655383 0.611862 0.621617 F\n0.714213 0.027982 0.367023 F\n0.344617 0.388139 0.378384 F\n0.791614 0.324276 0.473354 F\n0.248470 0.719704 0.737043 F\n0.291615 0.175724 0.526646 F\n0.748470 0.780297 0.262957 F\n0.251530 0.219703 0.737043 F\n0.285787 0.972019 0.632977 F\n0.155383 0.888139 0.378384 F\n0.785786 0.527982 0.367024 F\n",
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"density": 1.651551170164124,
"density_atomic": 0.11904758596323928,
"volume": 571.200158741545,
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"formula_full": "Li4 Be4 H32 C4 N4 O4 F16",
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{
"id": "jvasp-12048",
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"structure_string": "Bi4 Br12\n1.0\n7.164619 0.000000 -0.197611\n0.000000 12.416967 0.000000\n-2.188132 0.000000 6.479051\nBi Br\n4 12\ndirect\n0.500341 0.333647 0.000276 Bi\n-0.000341 0.833647 -0.000276 Bi\n0.000341 0.166353 0.000276 Bi\n0.499659 0.666354 -0.000276 Bi\n0.247590 0.168439 0.742949 Br\n0.254405 0.499822 0.736420 Br\n0.253406 0.331328 0.257909 Br\n0.246594 0.831328 0.742091 Br\n0.245595 -0.000178 0.263580 Br\n0.747590 0.331561 0.742949 Br\n0.252410 0.668439 0.257051 Br\n0.754405 0.000178 0.736420 Br\n0.753406 0.168672 0.257909 Br\n0.746594 0.668672 0.742092 Br\n0.745595 0.500178 0.263580 Br\n0.752410 0.831561 0.257051 Br\n",
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"structure_string": "Ca10 As6 O24 F2\n1.0\n-7.013699 -0.044991 -0.046609\n-0.171886 -9.604162 0.017067\n0.313265 4.769583 8.470602\nCa As O F\n10 6 24 2\ndirect\n0.995377 0.358284 0.703925 Ca\n0.004624 0.641716 0.296075 Ca\n0.770278 0.225391 -0.006285 Ca\n0.269558 0.251837 0.248856 Ca\n0.730444 0.748162 0.751144 Ca\n0.498615 0.690419 0.345722 Ca\n0.501387 0.309581 0.654278 Ca\n0.741052 0.008964 0.244071 Ca\n0.258949 0.991036 0.755930 Ca\n0.229723 0.774609 0.006285 Ca\n0.764723 0.387269 0.370449 As\n0.766523 0.974425 0.604612 As\n0.721553 0.627466 0.024497 As\n0.235279 0.612730 0.629551 As\n0.233478 0.025574 0.395388 As\n0.278449 0.372534 0.975503 As\n0.448436 0.098383 0.377470 O\n0.781982 0.308099 0.494448 O\n0.200338 0.124194 0.596271 O\n0.285888 0.483986 0.880086 O\n0.714113 0.516014 0.119914 O\n0.706967 0.587145 0.468868 O\n0.241390 0.822246 0.308024 O\n0.452527 0.228528 0.896288 O\n0.293035 0.412855 0.531132 O\n0.547474 0.771472 0.103712 O\n0.799664 0.875806 0.403729 O\n0.398214 0.730549 0.775632 O\n0.711699 0.520359 0.822129 O\n0.062751 0.276053 0.915146 O\n0.218019 0.691901 0.505553 O\n0.929655 0.925200 0.709546 O\n0.034790 0.628149 0.733771 O\n0.758612 0.177754 0.691976 O\n0.288302 0.479641 0.177871 O\n0.601788 0.269451 0.224368 O\n0.551566 0.901617 0.622531 O\n0.937250 0.723947 0.084854 O\n0.070346 0.074799 0.290454 O\n0.965212 0.371851 0.266229 O\n0.756682 0.978474 0.992145 F\n0.243319 0.021526 0.007855 F\n",
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{
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"structure_string": "Li4 Ga20 O32\n1.0\n8.295704 0.000000 -0.000000\n-0.000000 8.295704 -0.000000\n0.000000 0.000000 8.295704\nLi Ga O\n4 20 32\ndirect\n0.625000 0.625000 0.625000 Li\n0.375000 0.125000 0.875000 Li\n0.875000 0.375000 0.125000 Li\n0.125000 0.875000 0.375000 Li\n0.253718 0.253718 0.253718 Ga\n0.003718 0.496282 0.503718 Ga\n0.496282 0.503718 0.003718 Ga\n0.503718 0.003718 0.496282 Ga\n0.753717 0.246282 0.746282 Ga\n0.246282 0.746282 0.753717 Ga\n0.746282 0.753717 0.246282 Ga\n0.996282 0.996282 0.996282 Ga\n0.614964 0.875000 0.864964 Ga\n0.125000 0.364964 0.885035 Ga\n0.635035 0.385036 0.375000 Ga\n0.364964 0.885035 0.125000 Ga\n0.885035 0.125000 0.364964 Ga\n0.114964 0.625000 0.135036 Ga\n0.385036 0.375000 0.635035 Ga\n0.864964 0.614964 0.875000 Ga\n0.135036 0.114964 0.625000 Ga\n0.625000 0.135036 0.114964 Ga\n0.375000 0.635035 0.385036 Ga\n0.875000 0.864964 0.614964 Ga\n0.387181 0.387181 0.387181 O\n0.874302 0.884358 0.380293 O\n0.130293 0.865641 0.124302 O\n0.630293 0.634358 0.875697 O\n0.865641 0.124302 0.130293 O\n0.134358 0.624302 0.369707 O\n0.124302 0.130293 0.865641 O\n0.375698 0.869707 0.365641 O\n0.380293 0.874302 0.884358 O\n0.880292 0.625698 0.115642 O\n0.619707 0.374302 0.615641 O\n0.625698 0.115642 0.880292 O\n0.615641 0.619707 0.374302 O\n0.115642 0.880292 0.625698 O\n0.112819 0.612818 0.887181 O\n0.884358 0.380293 0.874302 O\n0.374302 0.615641 0.619707 O\n0.125698 0.384358 0.119707 O\n0.384358 0.119707 0.125698 O\n0.365641 0.375698 0.869707 O\n0.369707 0.134358 0.624302 O\n0.869707 0.365641 0.375698 O\n0.119707 0.125698 0.384358 O\n0.862818 0.862818 0.862818 O\n0.634358 0.875697 0.630293 O\n0.887181 0.112819 0.612818 O\n0.612818 0.887181 0.112819 O\n0.875697 0.630293 0.634358 O\n0.637181 0.137181 0.362818 O\n0.137181 0.362818 0.637181 O\n0.624302 0.369707 0.134358 O\n0.362818 0.637181 0.137181 O\n",
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