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{
"id": "jvasp-113210",
"created_at": "2022-09-04T14:38:47.901357Z",
"updated_at": "2022-09-04T14:38:47.901390Z",
"structure_string": "Li1 Mn2 P2 O8\n1.0\n4.887867 -0.039003 0.124586\n-0.237601 4.882242 -0.124603\n0.042998 -0.041261 7.080957\nLi Mn P O\n1 2 2 8\ndirect\n0.493742 0.493741 0.000001 Li\n0.961384 0.961381 -0.000001 Mn\n0.549840 0.549842 0.500003 Mn\n0.479833 0.016245 0.250475 P\n0.016245 0.479832 0.749526 P\n0.562695 0.710760 0.239378 O\n0.638524 0.152633 0.076566 O\n0.147219 0.570644 0.561375 O\n0.171691 0.044797 0.222553 O\n0.044795 0.171687 0.777447 O\n0.570641 0.147219 0.438625 O\n0.152636 0.638523 0.923436 O\n0.710758 0.562697 0.760626 O\n",
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"formula_full": "Li1 Mn2 P2 O8",
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{
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"updated_at": "2022-09-04T14:38:35.279029Z",
"structure_string": "Ca1 Bi4 O8\n1.0\n3.489496 0.004615 0.003432\n1.735092 6.872268 0.604221\n1.732608 2.429330 9.080281\nCa Bi O\n1 4 8\ndirect\n0.675265 0.872184 0.789258 Ca\n0.390675 0.754304 0.476344 Bi\n0.903920 0.350279 0.853857 Bi\n0.135194 0.611545 0.130045 Bi\n0.668046 0.227351 0.448549 Bi\n0.062446 0.517237 0.369855 O\n0.558407 0.826189 0.068969 O\n0.511865 0.231460 0.756788 O\n0.860451 0.628628 0.662460 O\n0.839506 -0.030378 0.363348 O\n0.242508 0.624762 0.902193 O\n0.207507 0.002366 0.594606 O\n0.721808 0.393441 0.174934 O\n",
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"volume": 212.53562268311467,
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"formula_full": "Ca1 Bi4 O8",
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"formula_anonymous": "AB4C8",
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{
"id": "jvasp-52108",
"created_at": "2022-09-04T14:38:30.608601Z",
"updated_at": "2022-09-04T14:38:30.608631Z",
"structure_string": "Th1 Al8 Cr4\n1.0\n4.671580 0.000000 1.884079\n2.335790 6.383569 0.942040\n-0.051875 0.000000 6.862261\nTh Al Cr\n1 8 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.725951 0.774049 0.774049 Al\n0.500001 0.225951 0.774049 Al\n0.500000 0.774049 0.225951 Al\n0.274050 0.225951 0.225951 Al\n0.655863 0.344138 0.344138 Al\n0.344138 0.655862 0.655862 Al\n0.000001 0.344138 0.655862 Al\n0.000000 0.655862 0.344138 Al\n0.000001 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n-0.000000 0.500000 -0.000000 Cr\n0.500000 -0.000000 0.500000 Cr\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Al-Cr-Th",
"density": 5.305830692803651,
"density_atomic": 0.06333251263100607,
"volume": 205.26581782317464,
"volume_molar": 9.50876652421288,
"formula_full": "Th1 Al8 Cr4",
"formula_reduced": "Th(Al2Cr)4",
"formula_anonymous": "AB4C8",
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"spacegroup": 139
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{
"id": "jvasp-112036",
"created_at": "2022-09-04T14:38:43.706136Z",
"updated_at": "2022-09-04T14:38:43.706161Z",
"structure_string": "H3 C6 S2 N1 O1\n1.0\n3.727682 0.028704 0.030479\n0.354214 5.288701 1.636983\n0.051932 0.022215 7.520348\nH C S N O\n3 6 2 1 1\ndirect\n0.765834 0.820538 0.675195 H\n0.783062 0.823007 0.330852 H\n0.257066 0.216738 0.006301 H\n0.891626 0.668515 0.628708 C\n0.901689 0.668270 0.443225 C\n0.076983 0.450741 0.417065 C\n0.062949 0.449394 0.748792 C\n0.001259 0.512923 0.061462 C\n0.152137 0.366872 0.255414 C\n0.744261 0.781010 0.011365 S\n0.234532 0.241954 0.629830 S\n0.109478 0.383433 0.939227 N\n0.346193 0.167601 0.269451 O\n",
"nsites": 13,
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"elements": [
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"O"
],
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"density": 1.898120409434712,
"density_atomic": 0.08781238026643812,
"volume": 148.04290648489115,
"volume_molar": 6.857963241319471,
"formula_full": "H3 C6 S2 N1 O1",
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"formula_anonymous": "ABC2D3E6",
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},
{
"id": "jvasp-117228",
"created_at": "2022-09-04T14:38:43.856174Z",
"updated_at": "2022-09-04T14:38:43.856203Z",
"structure_string": "Al5 S8\n1.0\n6.070602 -0.000000 3.504863\n2.023534 5.723418 3.504863\n-0.000000 -0.000000 7.009727\nAl S\n5 8\ndirect\n0.633242 0.633243 0.100272 Al\n0.633242 0.100273 0.633242 Al\n0.100272 0.633243 0.633243 Al\n0.633242 0.633243 0.633242 Al\n0.250000 0.250000 0.250000 Al\n0.871786 0.871787 0.384638 S\n0.871786 0.384639 0.871787 S\n0.384638 0.871787 0.871787 S\n0.871786 0.871787 0.871787 S\n0.383488 0.383488 0.849536 S\n0.383487 0.849536 0.383488 S\n0.849536 0.383488 0.383488 S\n0.383488 0.383488 0.383488 S\n",
"nsites": 13,
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"elements": [
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"density": 2.6687771813768437,
"density_atomic": 0.05337710585425006,
"volume": 243.5501099572055,
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"formula_full": "Al5 S8",
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"formula_anonymous": "A5B8",
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"spacegroup": 216
},
{
"id": "jvasp-112029",
"created_at": "2022-09-04T14:38:42.970262Z",
"updated_at": "2022-09-04T14:38:42.970287Z",
"structure_string": "Zn1 H4 C4 O4\n1.0\n3.462663 -0.075018 -0.045871\n-1.221714 4.313145 -0.197644\n0.104626 -0.036652 7.278432\nZn H C O\n1 4 4 4\ndirect\n0.359657 0.851040 0.271778 Zn\n0.574878 0.046915 0.678443 H\n0.061855 0.089304 0.754097 H\n0.657626 0.612714 0.789429 H\n0.144582 0.655072 0.865098 H\n0.029154 0.328950 0.515275 C\n0.868365 0.221471 0.701630 C\n0.851082 0.480528 0.841904 C\n0.690255 0.373068 0.028258 C\n0.958842 0.123867 0.379346 O\n0.234642 0.612132 0.502852 O\n0.760556 0.578163 0.164181 O\n0.484730 0.089891 0.040682 O\n",
"nsites": 13,
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"elements": [
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"density_atomic": 0.12033562063542798,
"volume": 108.03118753494569,
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"formula_full": "Zn1 H4 C4 O4",
"formula_reduced": "ZnH4(CO)4",
"formula_anonymous": "AB4C4D4",
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"spacegroup": 2
},
{
"id": "jvasp-11012",
"created_at": "2022-09-04T14:37:10.632002Z",
"updated_at": "2022-09-04T14:37:10.632024Z",
"structure_string": "Zn1 Cr4 S8\n1.0\n6.891658 0.015990 0.011306\n3.459676 5.992334 0.000000\n3.459676 1.997444 5.649627\nZn Cr S\n1 4 8\ndirect\n0.500000 -0.000000 0.000000 Zn\n0.000001 0.499999 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500001 0.499999 0.500001 Cr\n0.500000 -0.000001 0.500001 Cr\n0.256396 0.255151 0.255152 S\n0.256397 0.255151 0.733301 S\n0.256397 0.733300 0.255152 S\n0.732611 0.255795 0.255796 S\n0.267391 0.744203 0.744205 S\n0.743605 0.744848 0.266700 S\n0.743605 0.266699 0.744850 S\n0.743605 0.744847 0.744850 S\n",
"nsites": 13,
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],
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"density": 3.779096700038367,
"density_atomic": 0.05583125085248175,
"volume": 232.8445055681954,
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"formula_full": "Zn1 Cr4 S8",
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{
"id": "jvasp-9525",
"created_at": "2022-09-04T14:37:17.904700Z",
"updated_at": "2022-09-04T14:37:17.904710Z",
"structure_string": "Zn2 Ni3 O8\n1.0\n4.741780 0.174455 -1.157179\n-0.829846 4.932083 -2.656914\n0.202776 -0.193305 5.613646\nZn Ni O\n2 3 8\ndirect\n0.613583 0.707048 0.414096 Zn\n0.386416 0.292954 0.585906 Zn\n0.499999 0.999999 0.000000 Ni\n0.999999 0.748751 0.000000 Ni\n0.999999 0.251251 0.000000 Ni\n0.078306 0.390412 0.780824 O\n0.921694 0.609588 0.219178 O\n0.120544 0.898959 0.797918 O\n0.879457 0.101041 0.202082 O\n0.370529 0.339379 0.227115 O\n0.370528 0.887736 0.227115 O\n0.629473 0.112265 0.772887 O\n0.629473 0.660622 0.772887 O\n",
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"formula_full": "Zn2 Ni3 O8",
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{
"id": "jvasp-58619",
"created_at": "2022-09-04T14:37:30.753802Z",
"updated_at": "2022-09-04T14:37:30.753816Z",
"structure_string": "Zn1 Sb4 O8\n1.0\n5.375398 -0.549810 3.093726\n1.525386 5.183666 3.093726\n-0.818782 -0.549810 6.147817\nZn Sb O\n1 4 8\ndirect\n0.500001 0.500002 0.499999 Zn\n0.500002 1.000000 0.500001 Sb\n1.000000 0.500001 0.500002 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.741638 0.280823 0.741638 O\n0.258362 0.258363 0.719178 O\n0.258363 0.719179 0.258362 O\n0.719177 0.258363 0.258363 O\n0.264729 0.264730 0.264729 O\n0.735272 0.735272 0.735272 O\n0.280824 0.741639 0.741637 O\n0.741639 0.741639 0.280823 O\n",
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],
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"density": 5.720091335417389,
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"volume": 197.53254108816355,
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"formula_full": "Zn1 Sb4 O8",
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{
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"created_at": "2022-09-04T14:37:18.249878Z",
"updated_at": "2022-09-04T14:37:18.249898Z",
"structure_string": "Mg1 Sn4 O8\n1.0\n5.318788 -0.422818 3.288678\n1.621509 5.083207 3.288678\n-0.629664 -0.422818 6.221611\nMg Sn O\n1 4 8\ndirect\n0.500001 0.500001 0.499999 Mg\n0.500002 0.999999 0.500001 Sn\n1.000000 0.500000 0.500001 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.734286 0.304317 0.734284 O\n0.265715 0.265715 0.695683 O\n0.265715 0.695684 0.265714 O\n0.695683 0.265715 0.265715 O\n0.262196 0.262197 0.262196 O\n0.737805 0.737804 0.737804 O\n0.304319 0.734286 0.734284 O\n0.734286 0.734286 0.304317 O\n",
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{
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"created_at": "2022-09-04T14:37:07.285263Z",
"updated_at": "2022-09-04T14:37:07.285281Z",
"structure_string": "Zn2 Cu1 As2 O8\n1.0\n-5.143751 0.020185 -0.048735\n2.030860 4.955546 0.030067\n-0.373354 -2.403550 -6.311038\nZn Cu As O\n2 1 2 8\ndirect\n0.766406 0.265736 0.815858 Zn\n0.233593 0.734264 0.184142 Zn\n0.499999 0.500000 0.500000 Cu\n0.134270 0.860662 0.725022 As\n0.865729 0.139338 0.274977 As\n0.731869 0.294105 0.509604 O\n0.268130 0.705895 0.490395 O\n0.634231 0.797597 0.147672 O\n0.365768 0.202403 0.852327 O\n0.909610 0.348063 0.121894 O\n0.813986 0.873384 0.666714 O\n0.186012 0.126616 0.333285 O\n0.090389 0.651937 0.878105 O\n",
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"volume": 160.9034319182387,
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"formula_full": "Zn2 Cu1 As2 O8",
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},
{
"id": "jvasp-11324",
"created_at": "2022-09-04T14:37:17.282655Z",
"updated_at": "2022-09-04T14:37:17.282672Z",
"structure_string": "Mg2 Ti3 O8\n1.0\n4.731643 -0.004986 -1.487113\n-0.873803 5.193332 -2.797649\n-0.093050 -0.211278 5.992391\nMg Ti O\n2 3 8\ndirect\n0.652864 0.723713 0.447427 Mg\n0.347134 0.276287 0.552573 Mg\n0.500000 0.999998 -0.000000 Ti\n0.999999 0.732869 -0.000000 Ti\n0.999998 0.267129 -0.000000 Ti\n0.079937 0.394028 0.788057 O\n0.920063 0.605969 0.211942 O\n0.080547 0.891515 0.783031 O\n0.919453 0.108483 0.216968 O\n0.406507 0.341596 0.231200 O\n0.406507 0.889603 0.231200 O\n0.593493 0.110395 0.768800 O\n0.593494 0.658403 0.768799 O\n",
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"formula_full": "Mg2 Ti3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
}
]
}