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{
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{
"id": "jvasp-112672",
"created_at": "2022-09-04T14:38:41.697403Z",
"updated_at": "2022-09-04T14:38:41.697430Z",
"structure_string": "La3 Si7 Ni3\n1.0\n13.288338 -0.007329 0.000000\n-12.636243 4.111611 0.000000\n0.000000 0.000000 4.240083\nLa Si Ni\n3 7 3\ndirect\n0.000680 0.999320 -0.000000 La\n0.686129 0.313871 0.500000 La\n0.318468 0.681532 0.500000 La\n0.593603 0.406397 -0.000000 Si\n0.408778 0.591222 -0.000000 Si\n0.776955 0.223044 -0.000000 Si\n0.224471 0.775529 -0.000000 Si\n0.908637 0.091363 0.500000 Si\n0.094202 0.905798 0.500000 Si\n0.538020 0.461980 0.500000 Si\n0.866498 0.133502 -0.000000 Ni\n0.132631 0.867369 -0.000000 Ni\n0.450930 0.549070 0.500000 Ni\n",
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{
"id": "jvasp-56803",
"created_at": "2022-09-04T14:37:07.967475Z",
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"structure_string": "Ba6 Fe6 Se14\n1.0\n5.514801 -9.551917 -0.000000\n5.514801 9.551917 -0.000000\n0.000000 -0.000000 7.103052\nBa Fe Se\n6 6 14\ndirect\n0.814473 0.628946 0.491850 Ba\n0.185527 0.371054 0.991850 Ba\n0.628946 0.814473 0.991850 Ba\n0.185527 0.814473 0.991850 Ba\n0.371054 0.185527 0.491850 Ba\n0.814473 0.185527 0.491850 Ba\n0.744744 0.255256 0.009702 Fe\n0.744744 0.489487 0.009702 Fe\n0.255256 0.510512 0.509702 Fe\n0.489487 0.744744 0.509702 Fe\n0.510512 0.255256 0.009702 Fe\n0.255256 0.744744 0.509702 Fe\n0.543615 0.456384 0.182742 Se\n0.543616 0.087232 0.182742 Se\n0.863671 0.727343 0.936484 Se\n0.727343 0.863671 0.436484 Se\n0.912768 0.456384 0.182742 Se\n0.272657 0.136328 0.936484 Se\n0.136328 0.272657 0.436484 Se\n0.333333 0.666667 0.240165 Se\n0.666667 0.333333 0.740165 Se\n0.136328 0.863672 0.436484 Se\n0.456384 0.543615 0.682742 Se\n0.456384 0.912768 0.682742 Se\n0.087232 0.543616 0.682742 Se\n0.863672 0.136328 0.936484 Se\n",
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{
"id": "jvasp-112240",
"created_at": "2022-09-04T14:38:46.569151Z",
"updated_at": "2022-09-04T14:38:46.569182Z",
"structure_string": "H28 C12 O12\n1.0\n4.374837 0.000000 -2.265654\n0.000000 18.138726 0.000000\n-0.085453 0.000000 4.856830\nH C O\n28 12 12\ndirect\n0.670669 0.510170 0.242481 H\n0.129549 0.630583 -0.023999 H\n0.870451 0.130583 0.024000 H\n0.049849 0.206111 0.778986 H\n0.571077 0.778472 0.219530 H\n0.428925 0.278472 0.780472 H\n0.763043 0.849268 0.647794 H\n0.236958 0.349268 0.352208 H\n0.127282 0.919444 0.031699 H\n0.872720 0.419444 0.968302 H\n0.021808 0.018207 0.257622 H\n0.978194 0.518207 0.742379 H\n0.584971 0.609757 -0.014769 H\n0.415030 0.109757 0.014770 H\n-0.049848 0.706111 0.221014 H\n0.615259 0.065170 0.386294 H\n0.329332 0.010170 0.757521 H\n0.425810 0.469368 0.378252 H\n0.431862 0.390271 0.991772 H\n0.568140 0.890271 0.008230 H\n0.892641 0.325272 0.627861 H\n0.574191 0.969368 0.621749 H\n0.859717 0.247032 0.214661 H\n0.140284 0.747032 0.785341 H\n0.395650 0.186055 0.409737 H\n0.604352 0.686055 0.590265 H\n0.107360 0.825272 0.372141 H\n0.384743 0.565170 0.613708 H\n0.649205 0.251650 0.239512 C\n0.378187 0.611879 0.754209 C\n0.621814 0.111879 0.245792 C\n0.380425 0.683393 0.589501 C\n0.619577 0.183393 0.410501 C\n0.350796 0.751650 0.760490 C\n0.331015 0.824051 0.587115 C\n0.351032 0.892063 0.784915 C\n0.648970 0.392063 0.215087 C\n0.351669 0.963983 0.622899 C\n0.648332 0.463983 0.377103 C\n0.668986 0.324051 0.412886 C\n0.100324 0.966233 0.308281 O\n0.899677 0.466233 0.691720 O\n0.103434 0.603135 0.785800 O\n0.896567 0.103134 0.214201 O\n0.149102 0.681892 0.265937 O\n0.615657 0.750696 0.066304 O\n0.384344 0.250696 0.933697 O\n0.561080 0.828119 0.487103 O\n0.438921 0.328118 0.512899 O\n0.905285 0.388070 0.151767 O\n0.850899 0.181892 0.734064 O\n0.094716 0.888070 0.848235 O\n",
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{
"id": "jvasp-117443",
"created_at": "2022-09-04T14:38:26.599744Z",
"updated_at": "2022-09-04T14:38:26.599768Z",
"structure_string": "Li5 Mn3 O5 F3\n1.0\n5.075330 -0.003771 -2.655104\n-1.580527 4.916602 -2.754606\n0.003095 -0.019115 5.982829\nLi Mn O F\n5 3 5 3\ndirect\n0.877733 0.122581 0.247005 Li\n0.864431 0.131377 0.741249 Li\n0.854108 0.603973 0.725653 Li\n0.388011 0.135827 0.271093 Li\n0.377976 0.613570 0.740670 Li\n0.860718 0.611990 0.220394 Mn\n0.375381 0.626525 0.251268 Mn\n0.383259 0.133317 0.749259 Mn\n0.607546 0.386530 0.227355 O\n0.122787 0.405310 0.249621 O\n0.631315 0.850339 0.258375 O\n0.616626 0.368637 0.739742 O\n0.144628 0.868004 0.284707 O\n0.659110 0.878301 0.790023 F\n0.145066 0.891105 0.791647 F\n0.091293 0.372603 0.711931 F\n",
"nsites": 16,
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"elements": [
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"F"
],
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"density": 3.7515512474133175,
"density_atomic": 0.1074192358771801,
"volume": 148.9491139025967,
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"formula_full": "Li5 Mn3 O5 F3",
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{
"id": "jvasp-98615",
"created_at": "2022-09-04T14:35:46.913743Z",
"updated_at": "2022-09-04T14:35:46.913756Z",
"structure_string": "Ca6 La6 B10 O30\n1.0\n10.549237 0.000000 -0.000000\n-5.274619 9.135907 0.000000\n-0.000000 0.000000 6.395150\nCa La B O\n6 6 10 30\ndirect\n0.526812 0.473188 0.261793 Ca\n0.053624 0.526812 0.761793 Ca\n0.473188 0.946377 0.761793 Ca\n0.526812 0.053624 0.261793 Ca\n0.946377 0.473188 0.261793 Ca\n0.473188 0.526812 0.761793 Ca\n0.843715 0.156285 0.580823 La\n0.156285 0.312571 0.080823 La\n0.843715 0.687430 0.580823 La\n0.312571 0.156285 0.580823 La\n0.156285 0.843715 0.080823 La\n0.687430 0.843715 0.080823 La\n0.000000 0.000000 0.748216 B\n0.199063 0.800937 0.547159 B\n0.333333 0.666667 0.098751 B\n0.666667 0.333333 0.598751 B\n0.000000 0.000000 0.248216 B\n0.800937 0.199063 0.047159 B\n0.601874 0.800937 0.547159 B\n0.199063 0.398126 0.547159 B\n0.800937 0.601874 0.047159 B\n0.398126 0.199063 0.047159 B\n0.075637 0.924363 0.741159 O\n0.151274 0.075637 0.241159 O\n0.924363 0.848727 0.241159 O\n0.075637 0.151274 0.741159 O\n0.590153 0.180306 0.597965 O\n0.924363 0.075637 0.241159 O\n0.180306 0.590153 0.097965 O\n0.373448 0.301548 0.945518 O\n0.848727 0.924363 0.741159 O\n0.409847 0.819694 0.097965 O\n0.698452 0.071900 0.945518 O\n0.071900 0.373448 0.445518 O\n0.819694 0.409847 0.597965 O\n0.409847 0.590153 0.097965 O\n0.227026 0.772974 0.745442 O\n0.454053 0.227026 0.245442 O\n0.772974 0.545948 0.245442 O\n0.772974 0.227026 0.245442 O\n0.227026 0.454053 0.745442 O\n0.928100 0.626552 0.945518 O\n0.545948 0.772974 0.745442 O\n0.698452 0.626552 0.945518 O\n0.928100 0.301548 0.945518 O\n0.590153 0.409847 0.597965 O\n0.301548 0.373448 0.445518 O\n0.373448 0.071900 0.945518 O\n0.301548 0.928100 0.445518 O\n0.626552 0.698452 0.445518 O\n0.626552 0.928100 0.445518 O\n0.071900 0.698452 0.445518 O\n",
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"formula_full": "Ca6 La6 B10 O30",
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{
"id": "jvasp-25587",
"created_at": "2022-09-04T14:38:28.529395Z",
"updated_at": "2022-09-04T14:38:28.529418Z",
"structure_string": "K6 Sn10 Cl6 F20\n1.0\n4.341867 -0.000000 -0.000000\n-2.170933 9.509442 0.000000\n-0.000000 -0.000000 20.755025\nK Sn Cl F\n6 10 6 20\ndirect\n0.000000 0.000000 0.000000 K\n0.441202 0.882404 0.163681 K\n0.441202 0.882404 0.336320 K\n0.558799 0.117596 0.663681 K\n0.558799 0.117596 0.836320 K\n0.000000 0.000000 0.500000 K\n0.672614 0.345227 0.501123 Sn\n0.870882 0.741763 0.648971 Sn\n0.327387 0.654773 0.001123 Sn\n0.129119 0.258237 0.351029 Sn\n0.672614 0.345227 -0.001123 Sn\n0.129119 0.258237 0.148971 Sn\n0.870882 0.741763 0.851029 Sn\n0.205008 0.410015 0.750000 Sn\n0.794993 0.589984 0.250000 Sn\n0.327387 0.654773 0.498877 Sn\n0.185809 0.371618 0.613144 Cl\n0.814192 0.628382 0.113144 Cl\n0.814192 0.628382 0.386856 Cl\n0.419400 0.838800 0.750000 Cl\n0.185809 0.371618 0.886856 Cl\n0.580601 0.161200 0.250000 Cl\n0.142375 0.284750 0.463269 F\n0.376614 0.753226 0.899436 F\n0.429112 0.858222 0.035635 F\n0.857626 0.715250 0.536731 F\n0.623387 0.246774 0.399436 F\n0.429112 0.858222 0.464365 F\n0.326828 0.653654 0.250000 F\n0.623387 0.246774 0.100564 F\n0.570889 0.141778 0.535636 F\n0.673174 0.346346 0.750000 F\n0.977083 0.954162 0.871488 F\n0.022919 0.045838 0.371488 F\n0.857626 0.715250 0.963269 F\n0.094128 0.188256 0.750000 F\n0.376614 0.753226 0.600564 F\n0.022919 0.045838 0.128512 F\n0.142375 0.284750 0.036731 F\n0.905873 0.811744 0.250000 F\n0.977083 0.954162 0.628513 F\n0.570889 0.141778 0.964365 F\n",
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{
"id": "jvasp-119229",
"created_at": "2022-09-04T14:38:44.126783Z",
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"structure_string": "Ca6 Co6 N10\n1.0\n5.351411 0.003036 -1.394483\n-1.180982 6.241620 -2.170040\n-0.050933 0.010609 8.249708\nCa Co N\n6 6 10\ndirect\n0.813686 0.409470 0.610337 Ca\n0.186315 0.590531 0.389664 Ca\n0.658865 0.869401 0.872381 Ca\n0.341136 0.130600 0.127620 Ca\n0.659467 0.666362 0.199811 Ca\n0.340534 0.333639 0.800190 Ca\n0.896321 0.119304 0.288797 Co\n0.313674 0.054003 0.438766 Co\n0.103680 0.880697 0.711204 Co\n0.088035 0.679388 0.026299 Co\n0.911966 0.320613 0.973702 Co\n0.686327 0.945998 0.561235 Co\n0.231465 0.766505 0.882460 N\n0.935519 0.111885 0.777215 N\n0.064482 0.888116 0.222786 N\n0.822778 0.696564 0.511275 N\n0.177223 0.303437 0.488726 N\n0.747475 0.534592 0.903011 N\n0.252526 0.465409 0.096990 N\n0.373480 0.949359 0.625719 N\n0.626521 0.050642 0.374282 N\n0.768536 0.233496 0.117541 N\n",
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{
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"structure_string": "Sr6 Sb6 N10\n1.0\n6.060395 -0.030765 -0.897955\n-0.842122 7.304043 -1.374948\n-0.423389 -0.110699 10.314583\nSr Sb N\n6 6 10\ndirect\n0.726914 0.374519 0.537661 Sr\n0.273087 0.625480 0.462339 Sr\n0.734297 0.891317 0.947292 Sr\n0.265704 0.108682 0.052708 Sr\n0.730227 0.811783 0.266651 Sr\n0.269774 0.188215 0.733349 Sr\n0.799910 0.282402 0.226426 Sb\n0.266213 0.081119 0.376016 Sb\n0.200091 0.717596 0.773574 Sb\n0.220456 0.601752 0.083276 Sb\n0.779545 0.398246 0.916724 Sb\n0.733788 0.918880 0.623984 Sb\n0.351968 0.776455 0.977826 N\n-0.000236 0.925074 0.788817 N\n0.000236 0.074926 0.211182 N\n0.709861 0.685250 0.481298 N\n0.290140 0.314749 0.518702 N\n0.882148 0.638247 0.062931 N\n0.117853 0.361752 0.937069 N\n0.444363 0.875986 0.705565 N\n0.555638 0.124013 0.294435 N\n0.648033 0.223543 0.022174 N\n",
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{
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"created_at": "2022-09-04T14:38:48.221941Z",
"updated_at": "2022-09-04T14:38:48.221969Z",
"structure_string": "Sr6 Zr6 N10\n1.0\n5.908171 0.008828 -1.194319\n-2.515188 7.449002 -2.904621\n0.028110 -0.035135 9.021639\nSr Zr N\n6 6 10\ndirect\n0.746612 0.438958 0.591817 Sr\n0.253387 0.561042 0.408184 Sr\n0.645801 0.800642 0.898589 Sr\n0.354199 0.199358 0.101412 Sr\n0.728857 0.687080 0.253361 Sr\n0.271142 0.312921 0.746640 Sr\n0.891442 0.132783 0.297614 Zr\n0.332124 0.013292 0.358981 Zr\n0.108557 0.867218 0.702387 Zr\n0.123589 0.684122 0.005614 Zr\n0.876410 0.315879 0.994387 Zr\n0.667876 0.986708 0.641019 Zr\n0.180700 0.666295 0.776528 N\n0.995282 0.093601 0.843779 N\n0.004717 0.906399 0.156222 N\n0.731040 0.737493 0.562928 N\n0.268960 0.262508 0.437072 N\n0.763872 0.502117 0.913325 N\n0.236128 0.497884 0.086675 N\n0.271320 0.899055 0.524413 N\n0.728680 0.100945 0.475587 N\n0.819300 0.333705 0.223472 N\n",
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{
"id": "jvasp-98097",
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