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{
"id": "jvasp-61109",
"created_at": "2022-09-04T14:36:22.327729Z",
"updated_at": "2022-09-04T14:36:22.327759Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335948 4.335948 4.469422\n4.335948 -4.335948 4.469422\n4.335948 4.335948 -4.469422\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.665778 0.622904 0.650903 Na\n0.972001 0.014875 0.349098 Na\n0.985125 0.334222 0.957127 Na\n0.377096 0.027999 0.042874 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.518282 0.758391 0.267962 Si\n0.490429 0.250319 0.732038 Si\n0.241610 0.509572 0.759891 Si\n0.749681 0.481718 0.240110 Si\n0.000000 0.000000 0.000000 Cl\n0.571441 0.288382 0.982199 O\n0.711618 0.693817 0.283058 O\n0.698865 0.392234 0.389157 O\n0.607765 0.996923 0.306631 O\n0.690292 0.301135 0.693370 O\n0.443359 0.716274 0.433451 O\n0.282825 0.009910 0.566550 O\n0.990090 0.556640 0.272915 O\n0.283726 0.717175 0.727085 O\n0.410759 0.428560 0.716942 O\n0.306183 0.589241 0.017801 O\n0.003077 0.309708 0.610843 O\n",
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{
"id": "jvasp-32013",
"created_at": "2022-09-04T14:38:08.998100Z",
"updated_at": "2022-09-04T14:38:08.998125Z",
"structure_string": "Ni1 H16 C4 S4 N8 Cl2\n1.0\n-4.801061 4.801061 4.363707\n4.801061 -4.801061 4.363707\n4.801061 4.801061 -4.363707\nNi H C S N Cl\n1 16 4 4 8 2\ndirect\n-0.000161 -0.000161 -0.000000 Ni\n0.936261 0.943789 0.330968 H\n0.612819 0.605292 0.669031 H\n0.943789 0.612819 0.007527 H\n0.605292 0.936261 0.992473 H\n0.036031 0.028619 0.585608 H\n0.443012 0.450423 0.414391 H\n0.028619 0.443012 0.992588 H\n0.450423 0.036031 0.007412 H\n0.404751 0.616766 0.222088 H\n0.182662 0.404750 0.787984 H\n0.616766 0.394678 0.212016 H\n0.551911 0.198147 0.663595 H\n0.534552 0.888316 0.336405 H\n0.198147 0.534552 0.646236 H\n0.888316 0.551911 0.353764 H\n0.394678 0.182662 0.777912 H\n0.247353 0.074273 0.478127 C\n0.596146 0.769225 0.521873 C\n0.769225 0.247354 0.173080 C\n0.074273 0.596145 0.826920 C\n0.008318 0.284350 0.228953 S\n0.055396 0.779364 0.771046 S\n0.779364 0.008318 0.723968 S\n0.284350 0.055396 0.276032 S\n0.757482 0.410494 0.251453 N\n0.159041 0.506028 0.748547 N\n0.506029 0.757482 0.346986 N\n0.410494 0.159041 0.653013 N\n0.594800 0.060223 0.051442 N\n0.008780 0.543358 0.948558 N\n0.543358 0.594800 0.534578 N\n0.060222 0.008780 0.465422 N\n0.722544 0.722544 0.000000 Cl\n0.288557 0.288557 0.000000 Cl\n",
"nsites": 35,
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"elements": [
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"density_atomic": 0.08699174103918862,
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"volume_molar": 6.922658045534583,
"formula_full": "Ni1 H16 C4 S4 N8 Cl2",
"formula_reduced": "NiH16C4S4(N4Cl)2",
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{
"id": "jvasp-40245",
"created_at": "2022-09-04T14:38:31.303275Z",
"updated_at": "2022-09-04T14:38:31.303292Z",
"structure_string": "Rb2 Zn2 H4 Se4 Br2 O12\n1.0\n0.000000 6.510348 0.011376\n6.132864 0.000000 0.000000\n0.000000 -2.430922 -10.564017\nRb Zn H Se Br O\n2 2 4 4 2 12\ndirect\n0.000000 0.833424 0.250000 Rb\n0.000000 0.166575 0.750000 Rb\n0.500000 0.451325 0.250000 Zn\n0.500000 0.548675 0.750000 Zn\n0.071595 0.344074 0.091298 H\n0.928406 0.344074 0.408701 H\n0.071595 0.655925 0.591298 H\n0.928406 0.655925 0.908702 H\n0.705357 0.311747 0.013766 Se\n0.294643 0.311747 0.486234 Se\n0.705358 0.688252 0.513766 Se\n0.294643 0.688252 0.986234 Se\n0.500000 0.951541 0.750000 Br\n0.500000 0.048458 0.250000 Br\n0.968009 0.217109 0.078936 O\n0.683972 0.520509 0.115086 O\n0.242698 0.547554 0.114957 O\n0.757302 0.547554 0.385043 O\n0.316029 0.520509 0.384914 O\n0.031991 0.217109 0.421064 O\n0.968009 0.782891 0.578936 O\n0.683972 0.479491 0.615086 O\n0.242698 0.452445 0.614957 O\n0.757303 0.452445 0.885043 O\n0.316029 0.479491 0.884914 O\n0.031992 0.782891 0.921064 O\n",
"nsites": 26,
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"elements": [
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],
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"formula_full": "Rb2 Zn2 H4 Se4 Br2 O12",
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},
{
"id": "jvasp-52936",
"created_at": "2022-09-04T14:36:58.488129Z",
"updated_at": "2022-09-04T14:36:58.488155Z",
"structure_string": "Na2 Al2 H4 C2 O10\n1.0\n-3.372025 5.196913 2.811792\n3.372025 -5.196913 2.811792\n3.372025 5.196913 -2.811792\nNa Al H C O\n2 2 4 2 10\ndirect\n0.000033 0.990883 0.490916 Na\n-0.000033 0.490884 -0.009149 Na\n0.500000 0.491013 0.991013 Al\n-0.000000 0.991013 0.991013 Al\n0.279512 0.936344 0.715856 H\n0.720488 0.436345 0.656832 H\n0.720518 0.045706 0.266225 H\n0.279481 0.545705 0.325186 H\n0.500436 0.241004 0.241440 C\n0.499563 0.741003 0.740567 C\n0.775228 0.557735 0.832964 O\n0.622494 0.241022 0.363515 O\n0.377506 0.741021 0.618527 O\n0.764408 0.942524 0.803882 O\n0.235591 0.039474 0.178116 O\n0.638641 0.442525 0.178116 O\n0.361358 0.539474 0.803882 O\n0.224764 0.424290 0.149054 O\n0.775235 0.924290 0.199527 O\n0.224771 0.057736 0.782507 O\n",
"nsites": 20,
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],
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"density_atomic": 0.10147301888389282,
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"formula_full": "Na2 Al2 H4 C2 O10",
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"spacegroup": 74
},
{
"id": "jvasp-103838",
"created_at": "2022-09-04T14:36:57.709216Z",
"updated_at": "2022-09-04T14:36:57.709231Z",
"structure_string": "H3 C5 S2 N1 O1\n1.0\n4.506539 -0.063622 -0.500701\n-2.252441 5.269644 -1.355491\n0.119485 -0.089849 5.967313\nH C S N O\n3 5 2 1 1\ndirect\n0.147593 0.008608 0.892508 H\n0.793593 0.239858 0.205727 H\n0.637184 0.472453 0.585358 H\n0.640133 0.142129 0.311284 C\n0.554593 0.266281 0.509735 C\n0.365486 0.095534 0.617548 C\n0.509634 0.875846 0.256018 C\n0.553750 0.698796 0.061654 C\n0.273278 0.778643 0.459656 S\n0.179207 0.413423 0.936608 S\n0.274610 0.155920 0.830018 N\n0.792719 0.746245 0.966476 O\n",
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{
"id": "jvasp-43661",
"created_at": "2022-09-04T14:36:58.357681Z",
"updated_at": "2022-09-04T14:36:58.357700Z",
"structure_string": "Li4 Mn3 Co3 Sn2 O16\n1.0\n5.764210 -0.025613 0.025828\n-2.849158 5.010921 0.020642\n-0.041841 -0.065057 9.572744\nLi Mn Co Sn O\n4 3 3 2 16\ndirect\n0.332942 0.667036 0.101723 Li\n0.998224 0.001831 0.003954 Li\n0.998403 0.001623 0.506023 Li\n0.666409 0.333621 0.607494 Li\n0.169438 0.830616 0.784886 Mn\n0.830956 0.661449 0.284559 Mn\n0.338525 0.169013 0.284549 Mn\n0.168577 0.338957 0.785041 Co\n0.829962 0.170023 0.284629 Co\n0.661108 0.831480 0.785043 Co\n0.336452 0.663569 0.509718 Sn\n0.668600 0.331438 0.004713 Sn\n0.844778 0.155288 0.897091 O\n0.845311 0.687110 0.896904 O\n0.665632 0.334351 0.390014 O\n0.513145 0.031506 0.167273 O\n0.968483 0.486840 0.167278 O\n0.158761 0.841226 0.397228 O\n0.029699 0.515922 0.667798 O\n0.484432 0.515629 0.670590 O\n0.159404 0.312234 0.396693 O\n-0.000969 0.000922 0.190232 O\n0.000068 0.000002 0.691483 O\n0.332466 0.667604 0.888864 O\n0.514640 0.485317 0.166978 O\n0.687775 0.840594 0.396698 O\n0.484138 0.970343 0.667802 O\n0.312935 0.154752 0.896900 O\n",
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"formula_full": "Li4 Mn3 Co3 Sn2 O16",
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{
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"created_at": "2022-09-04T14:36:47.169506Z",
"updated_at": "2022-09-04T14:36:47.169534Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.346440 0.000000 0.000000\n-1.673220 2.898130 -0.000000\n0.000000 -0.000005 37.980493\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.333356 0.666711 0.707417 Te\n0.333356 0.666712 0.607648 Te\n0.333313 0.666626 0.093930 Mo\n0.333317 0.666634 0.469626 Mo\n0.666686 0.333372 0.657601 Mo\n0.666682 0.333363 0.281793 W\n0.333349 0.666699 0.325880 Se\n0.666648 0.333297 0.425746 Se\n0.666648 0.333296 0.513475 Se\n0.333350 0.666701 0.237685 Se\n0.666648 0.333296 0.054073 S\n0.666650 0.333299 0.133875 S\n",
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{
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"created_at": "2022-09-04T14:36:46.672334Z",
"updated_at": "2022-09-04T14:36:46.672366Z",
"structure_string": "La1 Ti1 Al1 Pb1 O6\n1.0\n4.750337 -0.000000 2.742608\n1.583446 4.478660 2.742608\n-0.000000 -0.000000 5.485216\nLa Ti Al Pb O\n1 1 1 1 6\ndirect\n0.500001 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750001 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Pb\n0.503352 0.503351 0.996650 O\n0.996651 0.996649 0.503351 O\n0.996650 0.503351 0.503351 O\n0.503352 0.996649 0.996650 O\n0.996650 0.503351 0.996650 O\n0.503352 0.996649 0.503351 O\n",
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{
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"created_at": "2022-09-04T14:36:48.091042Z",
"updated_at": "2022-09-04T14:36:48.091065Z",
"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.411136 -0.000002 0.000002\n-1.705569 2.954085 -0.000038\n0.000025 -0.000480 38.436742\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333368 0.666734 0.706294 Te\n0.666638 0.333273 0.045411 Te\n0.666648 0.333294 0.142664 Te\n0.333356 0.666709 0.608474 Te\n0.333312 0.666622 0.093875 Mo\n0.333327 0.666652 0.469648 W\n0.666688 0.333372 0.281815 W\n0.666694 0.333386 0.657537 W\n0.333364 0.666728 0.324848 Se\n0.333356 0.666712 0.238857 Se\n0.666631 0.333257 0.430460 S\n0.666639 0.333275 0.508863 S\n",
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{
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"created_at": "2022-09-04T14:36:58.383012Z",
"updated_at": "2022-09-04T14:36:58.383038Z",
"structure_string": "H3 C6 S1 N1 O2\n1.0\n3.762837 0.014676 0.724225\n0.443411 4.868445 0.514676\n-0.039192 0.032541 7.436941\nH C S N O\n3 6 1 1 2\ndirect\n0.217343 0.387698 0.242438 H\n0.154742 0.371393 0.604129 H\n0.492031 0.223574 0.902094 H\n0.346242 0.226275 0.326721 C\n0.312409 0.217744 0.520648 C\n0.493050 0.983455 0.593920 C\n0.558171 0.000615 0.256681 C\n0.530831 0.852822 0.778851 C\n0.671608 0.888505 0.078230 C\n0.703796 0.776199 0.427407 S\n0.539495 0.012797 0.920694 N\n0.569122 0.597931 0.798004 O\n0.876692 0.675391 0.070174 O\n",
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{
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"created_at": "2022-09-04T14:36:37.067100Z",
"updated_at": "2022-09-04T14:36:37.067131Z",
"structure_string": "Ba1 Y1 Cu1 Ag1 O5\n1.0\n3.987332 0.000000 0.000000\n0.000000 3.987332 0.000000\n-0.000000 0.000000 7.775524\nBa Y Cu Ag O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.016877 Ba\n0.000000 0.000000 0.544557 Y\n0.500000 0.500000 0.758202 Cu\n0.500000 0.500000 0.309443 Ag\n0.500000 0.000000 0.363665 O\n0.000000 0.500000 0.363665 O\n0.500000 0.000000 0.719890 O\n0.000000 0.500000 0.719890 O\n0.500000 0.500000 0.015858 O\n",
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{
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"created_at": "2022-09-04T14:36:38.513046Z",
"updated_at": "2022-09-04T14:36:38.513065Z",
"structure_string": "K2 Na1 Mo1 O3 F3\n1.0\n5.200870 0.004903 3.014023\n1.853095 4.845686 2.873257\n0.012994 -0.018788 5.887280\nK Na Mo O F\n2 1 1 3 3\ndirect\n0.760609 0.760610 0.739391 K\n0.260609 0.260610 0.239390 K\n0.503250 0.503251 0.496750 Na\n0.021288 0.021289 0.978711 Mo\n0.196141 0.763245 0.803859 O\n0.225936 0.225937 0.774064 O\n0.763244 0.196142 0.236756 O\n0.240170 0.766007 0.233994 F\n0.762737 0.762738 0.237262 F\n0.766006 0.240171 0.759829 F\n",
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],
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]
}