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{
"id": "jvasp-26728",
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"structure_string": "Rb1 Au1 S2 O8\n1.0\n-4.237159 0.002262 0.020615\n1.357309 4.787682 0.005396\n-0.216746 -1.985650 -8.651590\nRb Au S O\n1 1 2 8\ndirect\n-0.000000 0.500000 -0.000000 Rb\n0.000000 -0.000000 0.500000 Au\n0.546732 0.123843 0.263779 S\n0.453268 0.876156 0.736220 S\n0.539291 0.630756 0.765399 O\n0.317183 0.040739 0.862748 O\n0.682818 0.959260 0.137251 O\n0.217777 0.754522 0.591657 O\n0.782224 0.245477 0.408342 O\n0.247746 0.901765 0.308658 O\n0.752255 0.098234 0.691341 O\n0.460710 0.369243 0.234600 O\n",
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{
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{
"id": "jvasp-42166",
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"updated_at": "2022-09-04T14:37:55.322025Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.149024 -0.112854 -0.054432\n0.126917 5.969120 0.050397\n0.083040 1.602439 7.912070\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.915907 0.537662 0.147619 Li\n0.427133 0.032160 0.648048 Li\n0.572867 0.967840 0.351952 Li\n0.084092 0.462338 0.852382 Li\n0.906876 0.257814 0.502579 Mn\n0.093124 0.742187 0.497422 Mn\n0.423231 0.793312 0.014756 Fe\n0.576768 0.206689 0.985245 Fe\n0.590277 0.571159 0.670161 B\n0.928524 0.904432 0.827839 B\n0.071475 0.095569 0.172161 B\n0.409722 0.428842 0.329840 B\n0.060865 0.002920 0.682925 O\n0.950390 0.248669 0.044218 O\n0.939135 0.997081 0.317076 O\n0.336167 0.045176 0.160196 O\n0.554410 0.549316 0.196235 O\n0.518568 0.253052 0.448212 O\n0.146455 0.482541 0.342395 O\n0.853544 0.517459 0.657606 O\n0.481431 0.746949 0.551789 O\n0.445590 0.450685 0.803765 O\n0.663833 0.954825 0.839805 O\n0.049609 0.751332 0.955783 O\n",
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{
"id": "jvasp-32899",
"created_at": "2022-09-04T14:37:55.873545Z",
"updated_at": "2022-09-04T14:37:55.873571Z",
"structure_string": "Co1 Sn2 H12 O6 F6\n1.0\n6.146463 -0.023640 2.214333\n0.790788 6.910172 1.626801\n0.174235 0.113491 6.909515\nCo Sn H O F\n1 2 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.351229 0.371657 0.323850 Sn\n0.648770 0.628342 0.676150 Sn\n0.886227 0.262882 0.253347 H\n0.274412 0.271003 0.899324 H\n0.345516 0.818171 0.092342 H\n0.725587 0.728996 0.100676 H\n0.758116 0.032489 0.745742 H\n0.754829 0.075794 0.370844 H\n0.083335 0.363981 0.800989 H\n0.654483 0.181829 0.907658 H\n0.916664 0.636018 0.199011 H\n0.245170 0.924205 0.629157 H\n0.241883 0.967511 0.254259 H\n0.113772 0.737117 0.746654 H\n0.821586 0.758214 0.171041 O\n0.178413 0.241785 0.828960 O\n0.207569 0.892951 0.166999 O\n0.204279 0.826113 0.764910 O\n0.795720 0.173887 0.235090 O\n0.792430 0.107049 0.833002 O\n0.700393 0.926515 0.595961 F\n0.030047 0.421247 0.287182 F\n0.969952 0.578752 0.712819 F\n0.440894 0.321841 0.006411 F\n0.559105 0.678159 0.993589 F\n0.299606 0.073485 0.404040 F\n",
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{
"id": "jvasp-25859",
"created_at": "2022-09-04T14:37:55.866269Z",
"updated_at": "2022-09-04T14:37:55.866292Z",
"structure_string": "Cd2 Hg4 Se2 O12\n1.0\n6.994555 0.010564 0.054941\n3.187031 6.551788 -0.019383\n2.858649 0.883143 6.969537\nCd Hg Se O\n2 4 2 12\ndirect\n0.332567 0.135549 0.212915 Cd\n0.667434 0.864450 0.787086 Cd\n0.841591 0.642138 0.209869 Hg\n0.158410 0.357861 0.790132 Hg\n0.660938 0.360623 0.791027 Hg\n0.339063 0.639376 0.208973 Hg\n0.796835 0.132142 0.311243 Se\n0.203165 0.867857 0.688757 Se\n0.853573 0.524668 0.748835 O\n0.365091 0.791619 0.831119 O\n0.549342 0.800618 0.136938 O\n0.223634 0.083650 0.546666 O\n0.146428 0.475332 0.251166 O\n0.450658 0.199381 0.863062 O\n0.776367 0.916349 0.453334 O\n0.938379 0.924024 0.836353 O\n0.720208 0.323251 0.434520 O\n0.634910 0.208380 0.168882 O\n0.279793 0.676748 0.565480 O\n0.061621 0.075975 0.163647 O\n",
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],
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"density": 7.181863569947531,
"density_atomic": 0.06281367608429932,
"volume": 318.40199852590905,
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"formula_full": "Cd2 Hg4 Se2 O12",
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{
"id": "jvasp-42258",
"created_at": "2022-09-04T14:37:55.980945Z",
"updated_at": "2022-09-04T14:37:55.980975Z",
"structure_string": "Li2 Fe4 O3 F8\n1.0\n4.977268 -0.003372 -0.013007\n-0.764735 6.390240 -0.104134\n-1.835603 -2.433246 6.001510\nLi Fe O F\n2 4 3 8\ndirect\n0.669928 0.195521 0.400586 Li\n0.330072 0.804478 0.599414 Li\n0.908267 0.248514 0.969670 Fe\n0.345489 0.374857 0.780071 Fe\n0.654511 0.625143 0.219929 Fe\n0.091734 0.751485 0.030330 Fe\n0.728997 0.530327 0.943602 O\n0.271003 0.469673 0.056398 O\n0.000000 0.000000 0.000000 O\n0.050459 0.796701 0.344116 F\n0.473961 0.113800 0.809014 F\n0.949541 0.203299 0.655884 F\n0.379277 0.285961 0.500509 F\n0.789833 0.368382 0.250616 F\n0.210167 0.631617 0.749384 F\n0.620723 0.714038 0.499492 F\n0.526039 0.886200 0.190986 F\n",
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{
"id": "jvasp-29761",
"created_at": "2022-09-04T14:37:56.123501Z",
"updated_at": "2022-09-04T14:37:56.123521Z",
"structure_string": "V4 P8 S26\n1.0\n8.489813 -0.034740 3.279956\n2.411176 8.963510 2.940957\n0.063296 -0.042638 11.597907\nV P S\n4 8 26\ndirect\n0.599188 0.012048 0.608799 V\n0.102013 0.509180 0.109040 V\n0.400812 0.987952 0.391202 V\n0.897987 0.490820 0.890960 V\n0.495790 0.741920 0.610929 P\n0.872670 0.767947 0.978578 P\n0.127331 0.232053 0.021423 P\n0.777464 0.064172 0.752816 P\n0.758751 0.429460 0.721816 P\n0.504211 0.258080 0.389072 P\n0.241250 0.570540 0.278185 P\n0.222537 0.935827 0.247185 P\n0.088685 0.633398 0.885537 S\n0.304523 0.293899 0.045755 S\n0.876678 0.727301 0.159120 S\n0.323618 0.612798 0.088590 S\n0.914973 0.559012 0.665773 S\n0.123322 0.272699 0.840881 S\n0.695478 0.706101 0.954246 S\n0.710510 0.202340 0.439629 S\n0.676382 0.387202 0.911411 S\n0.656544 0.845793 0.459244 S\n0.534036 0.132825 0.785122 S\n0.097955 0.765094 0.355922 S\n0.465965 0.867175 0.214878 S\n0.085028 0.440988 0.334227 S\n0.343457 0.154207 0.540757 S\n0.472320 0.820958 0.761427 S\n0.866348 0.910854 0.643867 S\n0.567145 0.504736 0.632654 S\n0.289491 0.797660 0.560371 S\n0.527681 0.179041 0.238574 S\n0.911316 0.366602 0.114464 S\n0.902046 0.234906 0.644079 S\n0.856632 0.001072 0.919447 S\n0.143369 0.998927 0.080553 S\n0.432855 0.495264 0.367347 S\n0.133653 0.089146 0.356134 S\n",
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{
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"created_at": "2022-09-04T14:37:56.162455Z",
"updated_at": "2022-09-04T14:37:56.162472Z",
"structure_string": "Sn2 C4 S4 N4\n1.0\n4.759771 0.008281 -0.572490\n-0.438603 5.615151 -1.034724\n0.044410 0.034787 10.319198\nSn C S N\n2 4 4 4\ndirect\n0.817629 0.803915 0.255996 Sn\n0.182371 0.196086 0.744005 Sn\n0.795217 0.251334 0.002674 C\n0.204783 0.748666 0.997326 C\n0.809282 0.601760 0.626737 C\n0.190718 0.398240 0.373264 C\n0.615999 0.282494 0.127334 S\n0.736256 0.859393 0.593283 S\n0.263745 0.140607 0.406718 S\n0.384002 0.717506 0.872667 S\n0.147691 0.588779 0.349299 N\n0.916800 0.225155 0.908288 N\n0.083200 0.774845 0.091712 N\n0.852310 0.411221 0.650702 N\n",
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{
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"created_at": "2022-09-04T14:37:56.771674Z",
"updated_at": "2022-09-04T14:37:56.771693Z",
"structure_string": "Li2 Cr2 P2 O8 F2\n1.0\n5.133056 -0.015572 -0.003959\n-0.761002 5.239473 0.001751\n-2.262875 -2.437561 6.332492\nLi Cr P O F\n2 2 2 8 2\ndirect\n0.269199 0.618530 0.195925 Li\n0.730801 0.381470 0.804074 Li\n0.000000 0.000000 0.000000 Cr\n-0.000001 -0.000000 0.500000 Cr\n0.320611 0.641605 0.761541 P\n0.679389 0.358395 0.238459 P\n0.312813 0.337440 0.658610 O\n0.687187 0.662559 0.341389 O\n0.370704 0.236501 0.073393 O\n0.748457 0.217506 0.400215 O\n0.629296 0.763498 0.926606 O\n0.251543 0.782493 0.599784 O\n0.111137 0.660397 0.881569 O\n0.888862 0.339603 0.118431 O\n0.132340 0.938006 0.265902 F\n0.867660 0.061993 0.734098 F\n",
"nsites": 16,
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"elements": [
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{
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"created_at": "2022-09-04T14:37:56.569850Z",
"updated_at": "2022-09-04T14:37:56.569874Z",
"structure_string": "Li4 Fe2 Cu3 O10\n1.0\n5.017789 0.090060 0.077077\n-1.471491 5.002118 -0.132845\n-1.657772 -2.289933 6.970876\nLi Fe Cu O\n4 2 3 10\ndirect\n0.221463 0.914487 0.401406 Li\n0.395077 0.291279 0.773106 Li\n0.604924 0.708723 0.226896 Li\n0.778539 0.085515 0.598596 Li\n0.094897 0.680133 0.686078 Fe\n0.905105 0.319868 0.313924 Fe\n0.000000 0.500000 0.000000 Cu\n0.693197 0.876762 0.892088 Cu\n0.306804 0.123239 0.107914 Cu\n0.878894 0.674524 0.458041 O\n0.566382 0.102161 0.331377 O\n0.793492 0.475622 0.755539 O\n0.206510 0.524379 0.244462 O\n0.056468 0.021706 0.834417 O\n0.121108 0.325478 0.541961 O\n0.334216 0.660720 0.917073 O\n0.665786 0.339282 0.082928 O\n0.433620 0.897840 0.668625 O\n0.943533 0.978296 0.165585 O\n",
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{
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"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.265734 -0.054061 -0.005311\n0.244580 5.917744 0.010781\n0.276426 1.122394 7.595279\nLi Mn B O\n2 4 4 12\ndirect\n0.901736 0.631728 0.697654 Li\n0.098264 0.368271 0.302346 Li\n0.413790 0.426527 0.823530 Mn\n0.095560 0.062845 0.682518 Mn\n0.904440 0.937154 0.317482 Mn\n0.586210 0.573472 0.176470 Mn\n0.418234 0.752304 0.495020 B\n0.924126 0.270037 0.991331 B\n0.075873 0.729962 0.008669 B\n0.581766 0.247695 0.504980 B\n0.959527 0.670375 0.177028 O\n0.840130 0.191057 0.478303 O\n0.438157 0.351535 0.369792 O\n0.464393 0.185038 0.670775 O\n0.535607 0.814961 0.329225 O\n0.323099 0.649323 0.988749 O\n0.159870 0.808942 0.521697 O\n0.040472 0.329623 0.822973 O\n0.943241 0.836405 0.870561 O\n0.056759 0.163594 0.129439 O\n0.561843 0.648464 0.630208 O\n0.676901 0.350675 0.011251 O\n",
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{
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"created_at": "2022-09-04T14:37:56.624755Z",
"updated_at": "2022-09-04T14:37:56.624773Z",
"structure_string": "Sb2 Cl2 F16\n1.0\n5.084033 0.220909 -0.315084\n0.065553 5.599531 -0.009087\n-0.252552 0.249718 10.296942\nSb Cl F\n2 2 16\ndirect\n0.000000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.574860 0.394005 0.748997 Cl\n0.425139 0.605996 0.251002 Cl\n0.885356 0.728460 0.589060 F\n0.114643 0.271540 0.410939 F\n0.820755 0.836460 0.862209 F\n0.179244 0.163540 0.137791 F\n0.879368 0.211772 0.635942 F\n0.120631 0.788228 0.364058 F\n0.280973 0.045116 0.893127 F\n0.397634 0.455134 0.613986 F\n0.602366 0.544866 0.386013 F\n0.373801 0.527168 0.840439 F\n0.626198 0.472833 0.159561 F\n0.668280 0.041339 0.399549 F\n0.331720 0.958661 0.600451 F\n0.719026 0.954884 0.106873 F\n0.170620 0.691655 0.067414 F\n0.829379 0.308345 0.932586 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sb",
"Cl",
"F"
],
"chemical_system": "Cl-F-Sb",
"density": 3.5101231877576082,
"density_atomic": 0.06836494342105429,
"volume": 292.5475982159684,
"volume_molar": 8.808814077282435,
"formula_full": "Sb2 Cl2 F16",
"formula_reduced": "SbClF8",
"formula_anonymous": "ABC8",
"energy_above_hull": 0.0,
"spacegroup": 2
}
]
}