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{
"id": "jvasp-54433",
"created_at": "2022-09-04T14:37:39.507082Z",
"updated_at": "2022-09-04T14:37:39.507106Z",
"structure_string": "K2 Te2 O2 F6\n1.0\n0.000000 5.800824 -1.020505\n4.700363 0.000000 0.000000\n0.000000 -1.334707 -7.722524\nK Te O F\n2 2 2 6\ndirect\n0.255710 0.654165 0.631952 K\n0.744289 0.154166 0.368048 K\n0.750868 0.162144 0.849741 Te\n0.249131 0.662144 0.150260 Te\n0.543192 0.074627 0.688176 O\n0.456807 0.574627 0.311824 O\n0.581606 -0.007337 0.060580 F\n0.100476 0.279475 0.139348 F\n0.899523 0.779475 0.860652 F\n0.004733 0.703924 0.342544 F\n-0.004734 0.203924 0.657455 F\n0.418394 0.492662 -0.060579 F\n",
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{
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"structure_string": "Ho4 Se4 O12 F4\n1.0\n0.000000 6.602497 0.030501\n6.866468 0.000000 0.000000\n0.000000 -1.104126 -7.070181\nHo Se O F\n4 4 12 4\ndirect\n0.137752 0.140663 0.823854 Ho\n0.862248 0.859337 0.176146 Ho\n0.862247 0.640664 0.676146 Ho\n0.137753 0.359337 0.323854 Ho\n0.643750 0.383298 0.208626 Se\n0.356250 0.616703 0.791374 Se\n0.356251 0.883298 0.291374 Se\n0.643749 0.116702 0.708626 Se\n0.824868 0.535200 0.352383 O\n0.824868 0.964800 0.852383 O\n0.175132 0.035200 0.147617 O\n0.823049 0.304348 0.716695 O\n0.514535 0.811921 0.136886 O\n0.514534 0.688080 0.636886 O\n0.485465 0.311921 0.363114 O\n0.823049 0.195652 0.216695 O\n0.175132 0.464800 0.647617 O\n0.485465 0.188079 0.863114 O\n0.176951 0.695652 0.283305 O\n0.176951 0.804348 0.783305 O\n0.169203 0.110583 0.523331 F\n0.830797 0.610583 0.976669 F\n0.169203 0.389417 0.023331 F\n0.830797 0.889417 0.476669 F\n",
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{
"id": "jvasp-28675",
"created_at": "2022-09-04T14:37:35.940306Z",
"updated_at": "2022-09-04T14:37:35.940337Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.224911 -0.000006 0.000001\n-1.612460 2.792848 -0.000038\n-0.000002 -0.000434 34.112706\nMo W Se S\n2 2 2 6\ndirect\n0.333309 0.666622 0.096638 Mo\n0.666687 0.333371 0.658154 Mo\n0.333337 0.666667 0.468952 W\n0.666668 0.333340 0.279173 W\n0.666673 0.333340 0.418492 Se\n0.666666 0.333327 0.519411 Se\n0.333352 0.666708 0.325043 S\n0.333363 0.666725 0.703728 S\n0.666632 0.333266 0.051063 S\n0.666652 0.333310 0.142253 S\n0.333318 0.666640 0.233318 S\n0.333345 0.666684 0.612522 S\n",
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},
{
"id": "jvasp-10670",
"created_at": "2022-09-04T14:37:19.473648Z",
"updated_at": "2022-09-04T14:37:19.473683Z",
"structure_string": "Ba2 Y2 Ag2 Te6\n1.0\n4.517177 0.000000 0.000000\n-2.258588 7.521955 0.000000\n0.000000 0.000000 11.454225\nBa Y Ag Te\n2 2 2 6\ndirect\n0.243881 0.487762 0.250000 Ba\n0.756119 0.512237 0.750000 Ba\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.532454 0.064908 0.250000 Ag\n0.467546 0.935091 0.750000 Ag\n0.360546 0.721092 0.950447 Te\n0.919799 0.839598 0.250000 Te\n0.639454 0.278907 0.450448 Te\n0.639454 0.278907 0.049552 Te\n0.360546 0.721092 0.549552 Te\n0.080201 0.160402 0.750000 Te\n",
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"formula_full": "Ba2 Y2 Ag2 Te6",
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{
"id": "jvasp-29193",
"created_at": "2022-09-04T14:37:19.037115Z",
"updated_at": "2022-09-04T14:37:19.037130Z",
"structure_string": "Te2 Mo2 W2 Se6\n1.0\n3.383684 -0.000003 0.000012\n-1.691844 2.930370 -0.000035\n0.000131 -0.000323 36.079222\nTe Mo W Se\n2 2 2 6\ndirect\n0.333331 0.666671 0.334189 Te\n0.333330 0.666645 0.229754 Te\n0.333326 0.666617 0.090348 Mo\n0.666660 0.333320 0.281971 Mo\n0.333341 0.666668 0.474388 W\n0.666675 0.333396 0.656204 W\n0.333343 0.666736 0.702232 Se\n0.666647 0.333261 0.044542 Se\n0.666675 0.333332 0.428289 Se\n0.666652 0.333280 0.136246 Se\n0.666682 0.333355 0.520459 Se\n0.333343 0.666725 0.610126 Se\n",
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{
"id": "jvasp-9765",
"created_at": "2022-09-04T14:38:03.534232Z",
"updated_at": "2022-09-04T14:38:03.534242Z",
"structure_string": "Li3 Cd3 B3 O9\n1.0\n4.186701 -7.251580 0.000000\n4.186701 7.251580 -0.000000\n0.000000 -0.000000 3.267125\nLi Cd B O\n3 3 3 9\ndirect\n0.291047 0.007309 0.500001 Li\n0.716262 0.708953 0.500001 Li\n0.992691 0.283737 0.500001 Li\n0.631160 0.995642 0.000000 Cd\n0.004358 0.635519 0.000000 Cd\n0.364481 0.368839 0.000000 Cd\n0.666667 0.333333 0.500001 B\n0.333333 0.666667 0.500001 B\n0.000000 0.000000 0.000000 B\n0.857161 0.414828 0.500001 O\n0.188359 0.061773 0.000000 O\n0.938227 0.126587 0.000000 O\n0.873412 0.811641 0.000000 O\n0.246842 0.475377 0.500001 O\n0.228535 0.753158 0.500001 O\n0.524623 0.771465 0.500001 O\n0.585171 0.442333 0.500001 O\n0.557667 0.142838 0.500001 O\n",
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"density_atomic": 0.09073444140708774,
"volume": 198.38111879965712,
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"formula_full": "Li3 Cd3 B3 O9",
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"spacegroup": 174
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{
"id": "jvasp-29160",
"created_at": "2022-09-04T14:37:55.509979Z",
"updated_at": "2022-09-04T14:37:55.510004Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290984 0.000000 0.000000\n-1.645492 2.850119 0.000059\n0.000000 0.000713 34.445938\nMo W Se S\n2 2 6 2\ndirect\n0.333335 0.666670 0.095120 Mo\n0.666691 0.333383 0.659670 Mo\n0.333348 0.666695 0.467127 W\n0.666621 0.333245 0.281001 W\n0.333343 0.666688 0.708569 Se\n0.666683 0.333366 0.046221 Se\n0.666692 0.333384 0.417902 Se\n0.666664 0.333329 0.144066 Se\n0.666671 0.333343 0.516366 Se\n0.333366 0.666734 0.610711 Se\n0.333280 0.666562 0.325788 S\n0.333298 0.666598 0.236209 S\n",
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{
"id": "jvasp-29358",
"created_at": "2022-09-04T14:37:58.537774Z",
"updated_at": "2022-09-04T14:37:58.537798Z",
"structure_string": "Y4 Cu4 Pb4 S12\n1.0\n3.930661 0.000000 0.000000\n0.000000 10.257310 0.000000\n0.000000 0.000000 12.987701\nY Cu Pb S\n4 4 4 12\ndirect\n0.750000 0.517486 0.759258 Y\n0.250000 0.482515 0.240742 Y\n0.750000 0.017485 0.740742 Y\n0.250000 0.982515 0.259258 Y\n0.750000 0.235694 0.219605 Cu\n0.250000 0.764306 0.780395 Cu\n0.750000 0.735694 0.280395 Cu\n0.250000 0.264306 0.719605 Cu\n0.750000 0.778075 0.999624 Pb\n0.250000 0.221925 0.000376 Pb\n0.750000 0.278075 0.500376 Pb\n0.250000 0.721925 0.499624 Pb\n0.750000 0.411880 0.106939 S\n0.750000 0.763505 0.673491 S\n0.250000 0.236495 0.326509 S\n0.750000 0.263505 0.826509 S\n0.250000 0.736495 0.173491 S\n0.750000 0.546638 0.382555 S\n0.250000 0.453362 0.617445 S\n0.750000 0.046638 0.117445 S\n0.250000 0.953362 0.882555 S\n0.750000 0.911880 0.393061 S\n0.250000 0.088120 0.606939 S\n0.250000 0.588120 0.893061 S\n",
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{
"id": "jvasp-40548",
"created_at": "2022-09-04T14:37:55.961067Z",
"updated_at": "2022-09-04T14:37:55.961080Z",
"structure_string": "Rb2 U2 Au2 Se6\n1.0\n4.185279 -0.000000 -0.000000\n2.092640 7.550686 -0.000135\n-0.000000 -0.000291 10.735672\nRb U Au Se\n2 2 2 6\ndirect\n0.251384 0.497230 0.249995 Rb\n0.748616 0.502769 0.750005 Rb\n0.000000 0.000000 0.000000 U\n-0.000000 0.000000 0.500000 U\n0.547728 0.904546 0.249991 Au\n0.452272 0.095453 0.750009 Au\n0.628342 0.743316 0.038839 Se\n0.933070 0.133860 0.250004 Se\n0.628338 0.743323 0.461137 Se\n0.371662 0.256676 0.538862 Se\n0.066930 0.866142 0.749996 Se\n0.371658 0.256685 0.961161 Se\n",
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"spacegroup": 63
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{
"id": "jvasp-28596",
"created_at": "2022-09-04T14:37:51.210207Z",
"updated_at": "2022-09-04T14:37:51.210242Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292333 0.000000 -0.000000\n-1.646166 2.851489 -0.001116\n-0.000000 -0.015268 32.595315\nMo W Se S\n2 2 6 2\ndirect\n0.333761 0.667524 0.080090 Mo\n0.665837 0.331676 0.275645 Mo\n0.332888 0.665780 0.471509 W\n0.667578 0.335158 0.675673 W\n0.334452 0.668907 0.727614 Se\n0.666879 0.333762 0.028453 Se\n0.665902 0.331804 0.419525 Se\n0.667279 0.334560 0.131779 Se\n0.666494 0.332989 0.523504 Se\n0.334015 0.668035 0.623671 Se\n0.332670 0.665344 0.322735 S\n0.332228 0.664458 0.228552 S\n",
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{
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"created_at": "2022-09-04T14:38:06.319184Z",
"updated_at": "2022-09-04T14:38:06.319214Z",
"structure_string": "Na2 Ni2 B2 O6\n1.0\n4.998981 -0.030014 0.017618\n-2.467402 -4.349129 -0.106328\n-1.097927 -0.112435 -5.439037\nNa Ni B O\n2 2 2 6\ndirect\n0.653126 0.320331 0.746012 Na\n0.343804 0.674248 0.250688 Na\n0.998451 0.997291 0.498367 Ni\n0.998439 0.997258 0.998363 Ni\n0.323416 0.657208 0.746887 B\n0.673471 0.337355 0.249811 B\n0.128795 0.344327 0.728365 O\n0.868082 0.650234 0.268355 O\n0.627790 0.782848 0.707035 O\n0.213305 0.842014 0.806428 O\n0.783616 0.152585 0.190271 O\n0.369098 0.211704 0.289660 O\n",
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"spacegroup": 2
},
{
"id": "jvasp-24307",
"created_at": "2022-09-04T14:38:06.237428Z",
"updated_at": "2022-09-04T14:38:06.237455Z",
"structure_string": "Sb4 Te4 Cl4 O12\n1.0\n5.456733 -0.000000 0.000000\n0.000000 7.135830 0.000000\n0.000000 0.000000 11.307374\nSb Te Cl O\n4 4 4 12\ndirect\n0.250000 0.920119 0.752803 Sb\n0.750000 0.079881 0.247197 Sb\n0.750000 0.420119 0.747197 Sb\n0.250000 0.579881 0.252803 Sb\n0.750000 0.826595 0.933329 Te\n0.750000 0.673405 0.433330 Te\n0.250000 0.173405 0.066670 Te\n0.250000 0.326595 0.566670 Te\n0.250000 0.600363 0.926080 Cl\n0.750000 0.399637 0.073920 Cl\n0.750000 0.100363 0.573919 Cl\n0.250000 0.899637 0.426080 Cl\n0.002342 0.499541 0.623365 O\n0.997657 0.999541 0.876635 O\n0.002342 0.000459 0.123365 O\n0.750000 0.797379 0.281809 O\n0.497658 0.499541 0.623365 O\n0.997657 0.500459 0.376635 O\n0.502342 0.500459 0.376635 O\n0.750000 0.702621 0.781808 O\n0.497658 0.000459 0.123365 O\n0.502342 0.999541 0.876635 O\n0.250000 0.202621 0.718191 O\n0.250000 0.297379 0.218191 O\n",
"nsites": 24,
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],
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}
]
}