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{
"id": "jvasp-11468",
"created_at": "2022-09-04T14:38:13.063253Z",
"updated_at": "2022-09-04T14:38:13.063272Z",
"structure_string": "Rb4 Ni6 Se8\n1.0\n5.963696 -0.000000 1.303720\n2.981848 5.319752 0.651860\n0.082255 0.000000 13.915658\nRb Ni Se\n4 6 8\ndirect\n0.298458 0.250000 0.403085 Rb\n0.701544 0.750000 0.596915 Rb\n0.548459 0.750000 0.903085 Rb\n0.451543 0.250000 0.096915 Rb\n0.625446 0.250000 0.749112 Ni\n0.875446 0.750000 0.249112 Ni\n0.125001 0.750000 0.750000 Ni\n0.124556 0.250000 0.750888 Ni\n0.374556 0.750000 0.250888 Ni\n0.875001 0.250000 0.250000 Ni\n0.236940 0.417276 0.863823 Se\n0.018039 0.082724 0.636177 Se\n0.899238 0.082724 0.863823 Se\n0.763062 0.582724 0.136177 Se\n0.981963 0.917276 0.363823 Se\n0.654216 0.582724 0.363823 Se\n0.100764 0.917276 0.136177 Se\n0.345785 0.417276 0.636177 Se\n",
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{
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"structure_string": "Te2 Mo3 S4\n1.0\n3.307719 0.000000 0.000000\n-1.653860 2.864581 0.000000\n0.000000 0.000000 29.101316\nTe Mo S\n2 3 4\ndirect\n0.333220 0.666439 0.412980 Te\n0.333220 0.666439 0.280985 Te\n0.333374 0.666748 0.114973 Mo\n0.333374 0.666748 0.578992 Mo\n0.666556 0.333111 0.346982 Mo\n0.666716 0.333431 0.062468 S\n0.666713 0.333425 0.526416 S\n0.666713 0.333425 0.167549 S\n0.666716 0.333431 0.631496 S\n",
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"volume": 275.74163332286986,
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"formula_anonymous": "A2B3C4",
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{
"id": "jvasp-10865",
"created_at": "2022-09-04T14:38:35.096419Z",
"updated_at": "2022-09-04T14:38:35.096446Z",
"structure_string": "Ba6 Si4 As8\n1.0\n7.500567 0.010362 -2.004839\n-3.383355 7.380706 -2.626198\n0.001794 -0.001432 10.043044\nBa Si As\n6 4 8\ndirect\n0.939567 0.189566 0.379133 Ba\n0.183850 0.433851 0.867700 Ba\n0.816151 0.566150 0.132300 Ba\n0.306833 0.056833 0.113667 Ba\n0.693168 0.943168 0.886332 Ba\n0.060434 0.810434 0.620867 Ba\n0.624335 0.467498 0.638558 Si\n0.485777 0.828939 0.361441 Si\n0.375666 0.532503 0.361441 Si\n0.514224 0.171061 0.638558 Si\n0.915329 0.669075 0.858088 As\n0.244069 0.952458 0.395541 As\n0.084672 0.330925 0.141911 As\n0.755932 0.047543 0.604459 As\n0.348529 0.556917 0.604459 As\n0.651472 0.443084 0.395540 As\n0.442760 0.189013 0.858088 As\n0.557241 0.810988 0.141911 As\n",
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},
{
"id": "jvasp-26046",
"created_at": "2022-09-04T14:38:35.401543Z",
"updated_at": "2022-09-04T14:38:35.401560Z",
"structure_string": "Al6 B4 Ru8\n1.0\n8.557340 0.000000 0.000000\n-0.000000 8.557340 -0.000000\n-0.000000 0.000000 2.943564\nAl B Ru\n6 4 8\ndirect\n0.000000 0.000000 0.499999 Al\n0.500000 0.500000 0.499999 Al\n0.000000 0.346740 0.499999 Al\n0.346740 0.000000 0.499999 Al\n0.653260 0.000000 0.499999 Al\n0.000000 0.653260 0.499999 Al\n0.693437 0.693437 0.499999 B\n0.693437 0.306564 0.499999 B\n0.306564 0.306564 0.499999 B\n0.306564 0.693437 0.499999 B\n0.243489 0.500000 0.000000 Ru\n0.823611 0.823611 0.000000 Ru\n0.823611 0.176389 0.000000 Ru\n0.176389 0.823611 0.000000 Ru\n0.176389 0.176389 0.000000 Ru\n0.500000 0.756511 0.000000 Ru\n0.756511 0.500000 0.000000 Ru\n0.500000 0.243489 0.000000 Ru\n",
"nsites": 18,
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],
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"density": 7.809164762721847,
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{
"id": "jvasp-12898",
"created_at": "2022-09-04T14:38:35.097123Z",
"updated_at": "2022-09-04T14:38:35.097133Z",
"structure_string": "Sr6 In4 P8\n1.0\n4.348030 0.000000 0.000000\n0.000000 6.834273 -0.000000\n0.000000 -0.000000 16.376944\nSr In P\n6 4 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.289872 0.801825 Sr\n0.500000 0.210128 0.301825 Sr\n0.500000 0.789872 0.698174 Sr\n0.000000 0.710128 0.198174 Sr\n0.000000 0.000000 0.000000 Sr\n0.500000 0.636439 0.913986 In\n0.000000 0.863560 0.413986 In\n0.500000 0.363560 0.086014 In\n0.000000 0.136439 0.586014 In\n0.500000 0.259960 0.667554 P\n0.500000 0.740040 0.332446 P\n0.500000 0.258516 0.931543 P\n0.000000 0.241483 0.431543 P\n0.000000 0.758516 0.568456 P\n0.500000 0.741483 0.068457 P\n0.000000 0.759959 0.832446 P\n0.000000 0.240040 0.167554 P\n",
"nsites": 18,
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"volume": 486.6511107002298,
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"formula_full": "Sr6 In4 P8",
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{
"id": "jvasp-42519",
"created_at": "2022-09-04T14:37:51.377380Z",
"updated_at": "2022-09-04T14:37:51.377413Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.574142 -0.000000 0.000000\n0.000000 4.574142 0.000000\n0.000000 0.000000 9.021535\nMn O F\n6 8 4\ndirect\n0.000000 0.000000 0.183143 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.816857 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.500000 0.316857 Mn\n0.500000 0.500000 0.683144 Mn\n0.803920 0.196080 0.664357 O\n0.803920 0.196080 0.335644 O\n0.696080 0.696080 0.835644 O\n0.696080 0.696080 0.164356 O\n0.303920 0.303920 0.164356 O\n0.196080 0.803920 0.664357 O\n0.196080 0.803920 0.335644 O\n0.303920 0.303920 0.835644 O\n0.685291 0.685291 0.500000 F\n0.185291 0.814708 0.000000 F\n0.314709 0.314709 0.500000 F\n0.814708 0.185291 0.000000 F\n",
"nsites": 18,
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"density": 4.694389252849326,
"density_atomic": 0.09536143577670908,
"volume": 188.7555472858798,
"volume_molar": 6.315069305480023,
"formula_full": "Mn6 O8 F4",
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"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-119516",
"created_at": "2022-09-04T14:38:34.639035Z",
"updated_at": "2022-09-04T14:38:34.639062Z",
"structure_string": "Bi8 Te6 N4\n1.0\n7.666064 -0.000000 0.000000\n0.000000 16.397955 0.000000\n0.000000 0.000000 4.115547\nBi Te N\n8 6 4\ndirect\n0.691233 0.937428 0.500000 Bi\n0.308766 0.062571 0.500000 Bi\n0.191234 0.562571 -0.000000 Bi\n0.808766 0.437428 -0.000000 Bi\n0.792122 0.642141 0.500000 Bi\n0.207877 0.357859 0.500000 Bi\n0.292123 0.857859 -0.000000 Bi\n0.707877 0.142141 -0.000000 Bi\n0.656573 0.780573 -0.000000 Te\n0.343427 0.219427 -0.000000 Te\n0.156573 0.719427 0.500000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.843427 0.280573 0.500000 Te\n0.110246 0.426272 -0.000000 N\n0.610246 0.073728 0.500000 N\n0.389753 0.926272 0.500000 N\n0.889753 0.573728 -0.000000 N\n",
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"density_atomic": 0.034792273485969895,
"volume": 517.3562459854359,
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"formula_full": "Bi8 Te6 N4",
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"spacegroup": 58
},
{
"id": "jvasp-33979",
"created_at": "2022-09-04T14:38:33.933242Z",
"updated_at": "2022-09-04T14:38:33.933265Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-0.352353 -5.950695 0.000009\n0.000003 -0.000016 13.951637\n-4.973492 3.272952 -0.000004\nTe Mo S\n8 6 4\ndirect\n0.998415 0.880654 0.682006 Te\n0.998420 0.119350 0.316405 Te\n0.998416 0.619347 0.682006 Te\n0.334908 0.880653 0.350260 Te\n0.334917 0.380651 0.984658 Te\n0.334918 0.119350 0.984658 Te\n0.334910 0.619347 0.350260 Te\n0.998419 0.380650 0.316405 Te\n0.354723 0.250000 0.339073 Mo\n0.666665 0.750000 0.704819 Mo\n0.666669 0.250000 0.961851 Mo\n0.978606 0.750000 0.327590 Mo\n0.978617 0.250000 0.651018 Mo\n0.354721 0.750000 0.015648 Mo\n0.666670 0.861270 0.016270 S\n0.666671 0.638730 0.016270 S\n0.666666 0.138735 0.650399 S\n0.666665 0.361266 0.650399 S\n",
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{
"id": "jvasp-48697",
"created_at": "2022-09-04T14:35:53.404642Z",
"updated_at": "2022-09-04T14:35:53.404662Z",
"structure_string": "Mn6 O8 F4\n1.0\n0.000000 5.473527 0.011785\n4.538518 0.000000 0.000000\n0.000000 -0.430945 -7.566175\nMn O F\n6 8 4\ndirect\n0.568421 0.532065 0.842404 Mn\n0.231356 0.491284 0.497194 Mn\n0.906650 0.492597 0.181271 Mn\n0.768643 0.991284 0.502806 Mn\n0.431578 0.032065 0.157596 Mn\n0.093349 0.992597 0.818729 Mn\n0.788610 0.805322 0.732624 O\n0.281630 0.692870 0.722465 O\n0.622312 0.696326 0.073225 O\n0.953035 0.692591 0.399656 O\n0.377688 0.196325 0.926775 O\n0.046964 0.192591 0.600344 O\n0.718369 0.192870 0.277535 O\n0.211389 0.305322 0.267376 O\n0.453563 0.802117 0.402309 F\n0.885845 0.294831 0.937351 F\n0.546437 0.302117 0.597691 F\n0.114155 0.794831 0.062649 F\n",
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{
"id": "jvasp-101291",
"created_at": "2022-09-04T14:37:46.853521Z",
"updated_at": "2022-09-04T14:37:46.853543Z",
"structure_string": "K4 Mn6 S8\n1.0\n5.934593 0.000000 0.000000\n0.000000 6.903280 -2.072238\n0.000000 0.002163 10.599486\nK Mn S\n4 6 8\ndirect\n0.508109 0.750000 0.250000 K\n0.491890 0.250000 0.750000 K\n0.000000 0.500000 -0.000000 K\n0.000000 -0.000000 0.500000 K\n0.249866 0.967791 0.968958 Mn\n0.249866 0.532208 0.531042 Mn\n0.750135 0.032208 0.031042 Mn\n0.750135 0.467792 0.468958 Mn\n0.249283 0.250000 0.250000 Mn\n0.750716 0.750000 0.750000 Mn\n0.533110 0.723252 0.937163 S\n0.533110 0.776748 0.562838 S\n0.031132 0.955764 0.169662 S\n0.031132 0.544236 0.330338 S\n0.466890 0.223252 0.437163 S\n0.968868 0.455764 0.669662 S\n0.968868 0.044236 0.830338 S\n0.466890 0.276748 0.062838 S\n",
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"formula_full": "K4 Mn6 S8",
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{
"id": "jvasp-34022",
"created_at": "2022-09-04T14:38:30.367577Z",
"updated_at": "2022-09-04T14:38:30.367604Z",
"structure_string": "Te4 Mo6 S8\n1.0\n1.821522 2.775105 0.000019\n-0.000106 0.000038 -13.601111\n-6.258954 6.093975 0.000029\nTe Mo S\n4 6 8\ndirect\n0.875329 0.613392 0.249326 Te\n0.457992 0.113391 0.084011 Te\n0.458002 0.386608 0.084008 Te\n0.875338 0.886609 0.249324 Te\n0.233710 0.249999 0.532578 Mo\n0.439168 0.750001 0.121676 Mo\n0.894163 0.249999 0.211658 Mo\n0.757981 0.750000 0.484045 Mo\n0.575360 0.249999 0.849290 Mo\n0.099627 0.750001 0.800756 Mo\n0.547565 0.863626 0.904892 S\n0.547556 0.636376 0.904894 S\n0.785773 0.136374 0.428443 S\n0.126605 0.364292 0.746823 S\n0.206743 0.864294 0.586509 S\n0.206734 0.635707 0.586511 S\n0.126596 0.135706 0.746825 S\n0.785781 0.363624 0.428441 S\n",
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{
"id": "jvasp-90296",
"created_at": "2022-09-04T14:36:10.452712Z",
"updated_at": "2022-09-04T14:36:10.452739Z",
"structure_string": "W3 Se2 S4\n1.0\n3.235352 0.000000 0.000000\n-1.617677 2.798705 -0.132765\n0.000000 -0.969167 19.215872\nW Se S\n3 2 4\ndirect\n0.223557 0.447116 0.017412 W\n0.444732 0.889468 0.680612 W\n0.665019 0.330040 0.342910 W\n0.748014 0.496027 0.591003 Se\n0.808107 0.616216 0.770199 Se\n0.359014 0.718030 0.424416 S\n0.529563 0.059123 0.935949 S\n0.584232 0.168466 0.098906 S\n0.304351 0.608704 0.261431 S\n",
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}
]
}