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{
"id": "jvasp-116519",
"created_at": "2022-09-04T14:38:31.980672Z",
"updated_at": "2022-09-04T14:38:31.980708Z",
"structure_string": "Li4 Fe6 F16\n1.0\n5.222541 0.035805 0.446676\n0.070879 5.532184 1.308975\n0.003615 -0.620812 9.901336\nLi Fe F\n4 6 16\ndirect\n0.303113 0.212869 0.801077 Li\n0.803753 0.900297 0.806443 Li\n0.196246 0.099703 0.193557 Li\n0.696887 0.787132 0.198923 Li\n0.752336 0.340134 -0.000547 Fe\n0.739956 0.176901 0.485226 Fe\n0.247664 0.659866 0.000547 Fe\n0.707357 0.603115 0.511611 Fe\n0.260044 0.823100 0.514774 Fe\n0.292642 0.396886 0.488390 Fe\n0.112302 0.151899 0.385485 F\n0.873644 0.077469 0.132182 F\n0.373683 0.841397 0.131522 F\n0.588260 0.920341 0.382857 F\n0.060565 0.665157 0.385034 F\n0.601240 0.456959 0.340044 F\n0.887697 0.848101 0.614516 F\n0.126356 0.922532 0.867819 F\n0.939434 0.334843 0.614967 F\n0.411739 0.079660 0.617144 F\n0.626316 0.158604 0.868478 F\n0.400493 0.352256 0.105383 F\n0.599506 0.647744 0.894617 F\n0.092920 0.419615 0.893344 F\n0.398759 0.543041 0.659956 F\n0.907079 0.580385 0.106656 F\n",
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{
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"structure_string": "Li2 Fe3 F8\n1.0\n5.181737 -0.129968 0.195482\n-2.694363 5.216424 -0.072880\n0.156867 -1.925444 5.393432\nLi Fe F\n2 3 8\ndirect\n0.588160 0.095792 0.756338 Li\n0.411841 0.904207 0.243661 Li\n0.000000 0.000000 0.000000 Fe\n0.720259 0.522337 0.385526 Fe\n0.279742 0.477662 0.614473 Fe\n0.458502 0.221170 0.068588 F\n0.468690 0.224480 0.548993 F\n0.038822 0.724006 0.685511 F\n0.005606 0.765747 0.190839 F\n0.994396 0.234252 0.809161 F\n0.961179 0.275993 0.314488 F\n0.531311 0.775519 0.451006 F\n0.541499 0.778829 0.931411 F\n",
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{
"id": "jvasp-99213",
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"updated_at": "2022-09-04T14:36:37.688763Z",
"structure_string": "Co6 P4 O16\n1.0\n4.743296 0.000000 0.000000\n0.000000 5.904400 -0.122975\n0.000000 -0.025240 10.242793\nCo P O\n6 4 16\ndirect\n0.515388 0.238606 0.777210 Co\n0.984613 0.238606 0.277210 Co\n0.015388 0.761394 0.722790 Co\n0.484613 0.761394 0.222790 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.927968 0.746231 0.402816 P\n0.572033 0.746231 0.902816 P\n0.072033 0.253769 0.597184 P\n0.427967 0.253769 0.097184 P\n0.248625 0.732325 0.898842 O\n0.751376 0.267675 0.101158 O\n0.777720 0.532582 0.335350 O\n0.308442 0.055888 0.177431 O\n0.310388 0.254325 0.955846 O\n0.808443 0.944112 0.322569 O\n0.748625 0.267675 0.601158 O\n0.251376 0.732325 0.398842 O\n0.691558 0.944112 0.822569 O\n0.277720 0.467418 0.164650 O\n0.222280 0.467418 0.664650 O\n0.810389 0.745675 0.544154 O\n0.189612 0.254325 0.455846 O\n0.722281 0.532582 0.835350 O\n0.689613 0.745675 0.044154 O\n0.191558 0.055888 0.677431 O\n",
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"formula_full": "Co6 P4 O16",
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{
"id": "jvasp-55356",
"created_at": "2022-09-04T14:36:53.797999Z",
"updated_at": "2022-09-04T14:36:53.798019Z",
"structure_string": "Mg6 V4 O16\n1.0\n6.076864 0.000000 0.000000\n-3.038432 5.764521 -0.000002\n0.000000 -0.000003 8.351098\nMg V O\n6 4 16\ndirect\n0.114008 0.728014 0.250000 Mg\n0.385993 0.271986 0.750000 Mg\n0.614007 0.728014 0.250000 Mg\n0.885992 0.271986 0.750000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.879888 0.759776 0.620067 V\n0.620111 0.240224 0.120067 V\n0.379889 0.759776 0.879933 V\n0.120112 0.240224 0.379933 V\n0.996913 0.993827 0.245593 O\n0.003087 0.006174 0.754407 O\n0.751584 0.503167 0.727635 O\n0.112464 0.764758 0.500553 O\n0.251583 0.503167 0.772366 O\n0.496913 0.993827 0.254407 O\n0.503087 0.006174 0.745593 O\n0.847705 0.235242 0.000553 O\n0.612463 0.764758 -0.000553 O\n0.652294 0.764758 0.500553 O\n0.887536 0.235242 0.499447 O\n0.152294 0.764758 -0.000553 O\n0.387536 0.235242 0.000553 O\n0.347706 0.235242 0.499447 O\n0.748417 0.496833 0.227635 O\n0.248416 0.496833 0.272366 O\n",
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{
"id": "jvasp-11803",
"created_at": "2022-09-04T14:37:00.635571Z",
"updated_at": "2022-09-04T14:37:00.635596Z",
"structure_string": "Ba3 Mn2 O8\n1.0\n5.362059 0.004197 5.853876\n2.278615 4.853824 5.853876\n0.006602 0.004197 7.938482\nBa Mn O\n3 2 8\ndirect\n0.793087 0.793088 0.793089 Ba\n0.206912 0.206912 0.206913 Ba\n0.000000 0.000000 0.000000 Ba\n0.592602 0.592603 0.592604 Mn\n0.407397 0.407397 0.407398 Mn\n0.670784 0.670785 0.670786 O\n0.329214 0.329215 0.329215 O\n0.273258 0.757909 0.273259 O\n0.757909 0.273259 0.273259 O\n0.273258 0.273259 0.757909 O\n0.726741 0.726742 0.242092 O\n0.242090 0.726742 0.726743 O\n0.726741 0.242092 0.726742 O\n",
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],
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"formula_full": "Ba3 Mn2 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 166
},
{
"id": "jvasp-52303",
"created_at": "2022-09-04T14:36:45.717848Z",
"updated_at": "2022-09-04T14:36:45.717871Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.066849 -0.131146 -0.089370\n2.388252 5.598382 0.187905\n2.170287 2.089211 5.458207\nLi Cu F\n2 3 8\ndirect\n0.655885 0.105635 0.052839 Li\n0.344116 0.894364 0.947160 Li\n0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 -0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.261557 0.162426 0.070019 F\n0.787425 0.414418 0.846249 F\n0.779902 0.357232 0.417873 F\n0.784354 0.933951 0.347850 F\n0.215647 0.066048 0.652150 F\n0.220099 0.642767 0.582127 F\n0.212576 0.585581 0.153751 F\n0.738444 0.837573 0.929981 F\n",
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"formula_full": "Li2 Cu3 F8",
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{
"id": "jvasp-13377",
"created_at": "2022-09-04T14:37:03.240702Z",
"updated_at": "2022-09-04T14:37:03.240728Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n5.881013 0.071791 0.050764\n3.002680 5.200794 0.000000\n3.002680 1.733598 4.903356\nTi Zn O\n3 2 8\ndirect\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.971825 0.009392 0.009391 Zn\n0.278174 0.240608 0.240608 Zn\n0.415355 0.372985 0.372985 O\n0.415354 0.372985 0.838675 O\n0.415355 0.838674 0.372985 O\n0.854817 0.381728 0.381728 O\n0.395182 0.868272 0.868273 O\n0.834645 0.877014 0.411325 O\n0.834645 0.411325 0.877015 O\n0.834645 0.877014 0.877015 O\n",
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"density_atomic": 0.08760801685155935,
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"formula_full": "Ti3 Zn2 O8",
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"spacegroup": 166
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{
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"created_at": "2022-09-04T14:37:57.419953Z",
"updated_at": "2022-09-04T14:37:57.419986Z",
"structure_string": "Ca3 P2 O8\n1.0\n4.869789 -0.006378 4.932160\n2.020479 4.430864 4.932160\n-0.009932 -0.006378 6.931158\nCa P O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.202655 0.202655 0.202655 Ca\n0.797346 0.797343 0.797345 Ca\n0.404979 0.404978 0.404979 P\n0.595022 0.595021 0.595022 P\n0.727440 0.727438 0.246175 O\n0.727440 0.246174 0.727439 O\n0.246175 0.727438 0.727439 O\n0.753826 0.272561 0.272561 O\n0.272562 0.272561 0.753826 O\n0.322900 0.322899 0.322899 O\n0.677102 0.677100 0.677101 O\n0.272562 0.753825 0.272561 O\n",
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"volume": 149.9524943715748,
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{
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"structure_string": "Ba3 P2 O8\n1.0\n5.259608 -0.001801 5.712720\n2.228122 4.764342 5.712720\n-0.002832 -0.001801 7.765220\nBa P O\n3 2 8\ndirect\n0.208328 0.208328 0.208328 Ba\n0.791672 0.791672 0.791672 Ba\n0.000000 0.000000 0.000000 Ba\n0.407725 0.407725 0.407724 P\n0.592276 0.592275 0.592275 P\n0.282764 0.282764 0.733266 O\n0.282764 0.733266 0.282764 O\n0.733266 0.282764 0.282763 O\n0.266734 0.717236 0.717236 O\n0.717236 0.717236 0.266734 O\n0.665442 0.665442 0.665442 O\n0.334558 0.334558 0.334558 O\n0.717236 0.266734 0.717236 O\n",
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{
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"created_at": "2022-09-04T14:37:34.287667Z",
"updated_at": "2022-09-04T14:37:34.287685Z",
"structure_string": "Ba3 P2 S8\n1.0\n6.660362 -0.013545 -0.000192\n-3.318462 5.774810 0.000192\n-0.000198 0.000116 8.730165\nBa P S\n3 2 8\ndirect\n0.333316 0.666684 0.369250 Ba\n0.666684 0.333316 0.630750 Ba\n0.000000 0.000000 0.000000 Ba\n0.666652 0.333347 0.216928 P\n0.333348 0.666653 0.783071 P\n0.831200 0.662443 0.308249 S\n0.168799 0.337556 0.691751 S\n0.662444 0.831201 0.691751 S\n0.333357 0.666642 0.014843 S\n0.666642 0.333358 0.985157 S\n0.337556 0.168799 0.308249 S\n0.831204 0.168795 0.308251 S\n0.168796 0.831205 0.691749 S\n",
"nsites": 13,
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],
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"volume": 335.39003553591755,
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},
{
"id": "jvasp-27065",
"created_at": "2022-09-04T14:37:58.706077Z",
"updated_at": "2022-09-04T14:37:58.706101Z",
"structure_string": "K6 Mn4 O16\n1.0\n0.000000 7.830516 0.017806\n5.735990 0.000000 0.000000\n0.000000 -3.607993 -9.012097\nK Mn O\n6 4 16\ndirect\n0.343063 0.250000 0.953479 K\n0.656938 0.750000 0.046521 K\n0.156930 0.250000 0.546524 K\n0.249918 0.750000 0.249917 K\n0.843070 0.750000 0.453476 K\n0.750082 0.250000 0.750083 K\n0.564773 0.250000 0.342612 Mn\n0.435228 0.750000 0.657388 Mn\n0.064834 0.750000 0.842582 Mn\n0.935167 0.250000 0.157418 Mn\n0.460273 0.517071 0.761318 O\n0.960234 0.482932 0.261349 O\n0.727295 0.250000 0.028445 O\n0.039767 0.982932 0.738651 O\n0.039767 0.517068 0.738651 O\n0.539727 0.017071 0.238682 O\n0.460273 0.982929 0.761318 O\n0.411277 0.250000 0.419315 O\n0.227379 0.750000 0.528390 O\n0.772622 0.250000 0.471610 O\n0.588724 0.750000 0.580685 O\n0.088617 0.250000 0.080665 O\n0.960234 0.017068 0.261349 O\n0.272706 0.750000 0.971555 O\n0.539727 0.482929 0.238682 O\n0.911384 0.750000 0.919335 O\n",
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],
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"volume": 404.41669670213054,
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"formula_full": "K6 Mn4 O16",
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},
{
"id": "jvasp-22027",
"created_at": "2022-09-04T14:38:14.683727Z",
"updated_at": "2022-09-04T14:38:14.683748Z",
"structure_string": "Mg6 P4 O16\n1.0\n0.000000 5.117886 0.012960\n8.249468 0.000000 0.000000\n0.000000 -4.566525 -7.618615\nMg P O\n6 4 16\ndirect\n0.511048 0.857225 0.607609 Mg\n0.488950 0.357225 0.892390 Mg\n0.488951 0.142775 0.392390 Mg\n0.511049 0.642776 0.107610 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.160822 0.695293 0.697594 P\n0.839177 0.195293 0.802405 P\n0.160822 0.804708 0.197594 P\n0.839178 0.304707 0.302405 P\n0.814347 0.699103 0.622342 O\n0.236593 0.644841 0.556599 O\n0.763406 0.144841 0.943400 O\n0.763407 0.355159 0.443401 O\n0.236593 0.855159 0.056599 O\n0.185652 0.199103 0.877657 O\n0.315636 0.634987 0.259362 O\n0.694094 0.424809 0.145732 O\n0.684364 0.365013 0.740637 O\n0.315635 0.865013 0.759362 O\n0.305906 0.924810 0.354268 O\n0.814347 0.800897 0.122343 O\n0.694093 0.075191 0.645731 O\n0.305906 0.575191 0.854268 O\n0.684364 0.134987 0.240638 O\n0.185653 0.300897 0.377657 O\n",
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],
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"formula_full": "Mg6 P4 O16",
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"formula_anonymous": "A2B3C8",
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}
]
}