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{
"id": "jvasp-96470",
"created_at": "2022-09-04T14:35:52.901473Z",
"updated_at": "2022-09-04T14:35:52.901498Z",
"structure_string": "Ca4 Se6 O16\n1.0\n5.511787 0.031172 -0.583800\n-1.015970 8.071834 -0.303162\n-0.019035 0.052960 8.758125\nCa Se O\n4 6 16\ndirect\n0.757855 0.042972 0.651628 Ca\n0.242145 0.957027 0.348372 Ca\n0.712009 0.841838 0.041464 Ca\n0.287991 0.158161 0.958536 Ca\n0.729823 0.670768 0.425007 Se\n0.773850 0.445063 0.819973 Se\n0.226149 0.554936 0.180027 Se\n0.180259 0.801083 0.764316 Se\n0.819741 0.198917 0.235684 Se\n0.270177 0.329231 0.574993 Se\n0.007760 0.085220 0.138727 O\n0.992239 0.914779 0.861272 O\n0.544516 0.076915 0.179337 O\n0.551568 0.814222 0.478930 O\n0.086064 0.863425 0.584090 O\n0.253548 0.429264 0.030285 O\n0.746452 0.570735 0.969714 O\n0.318528 0.750489 0.129943 O\n0.681472 0.249511 0.870057 O\n0.507490 0.513789 0.313180 O\n0.492509 0.486210 0.686819 O\n0.125013 0.238048 0.718033 O\n0.874986 0.761952 0.281967 O\n0.448432 0.185777 0.521070 O\n0.913936 0.136574 0.415909 O\n0.455484 0.923083 0.820663 O\n",
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{
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"structure_string": "Rb2 In1 Sb1 Br6\n1.0\n7.093599 0.000000 4.095491\n2.364533 6.687910 4.095491\n0.000000 0.000000 8.190984\nRb In Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.757258 0.242742 0.242742 Br\n0.242742 0.242742 0.757257 Br\n0.242742 0.757258 0.757257 Br\n0.242742 0.757258 0.242742 Br\n0.757258 0.242742 0.757257 Br\n0.757258 0.757258 0.242742 Br\n",
"nsites": 10,
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"density_atomic": 0.02573397460517925,
"volume": 388.5913526155182,
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"formula_full": "Rb2 In1 Sb1 Br6",
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{
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"structure_string": "Mn2 F8\n1.0\n5.244455 0.000000 -0.078832\n0.000000 4.738090 0.000000\n-2.250974 0.000000 4.651060\nMn F\n2 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.116307 0.316633 0.860082 F\n0.116307 0.183367 0.360082 F\n0.339421 0.643046 0.624382 F\n0.339420 0.856954 0.124382 F\n0.660582 0.143046 0.875619 F\n0.660581 0.356954 0.375619 F\n0.883695 0.816633 0.639919 F\n0.883695 0.683367 0.139919 F\n",
"nsites": 10,
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"formula_full": "Mn2 F8",
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"spacegroup": 14
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{
"id": "jvasp-90812",
"created_at": "2022-09-04T14:35:45.778278Z",
"updated_at": "2022-09-04T14:35:45.778316Z",
"structure_string": "Pr1 Al1 H6\n1.0\n3.246245 1.874220 2.087605\n-3.246245 1.874220 2.087605\n-0.000000 -3.748443 2.087605\nPr Al H\n1 1 6\ndirect\n0.500001 0.500001 0.500001 Pr\n0.000000 0.000000 0.000000 Al\n0.936530 0.294142 0.294142 H\n0.294142 0.294142 0.936529 H\n0.294142 0.936530 0.294142 H\n0.063473 0.705861 0.705860 H\n0.705860 0.705860 0.063473 H\n0.705861 0.063473 0.705860 H\n",
"nsites": 8,
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"volume": 76.20819442431272,
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"formula_full": "Pr1 Al1 H6",
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},
{
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"created_at": "2022-09-04T14:36:19.702733Z",
"updated_at": "2022-09-04T14:36:19.702760Z",
"structure_string": "Li1 Ti4 O8\n1.0\n0.000000 4.995609 0.009765\n2.973636 0.000000 0.000000\n0.000000 -0.204242 -9.627904\nLi Ti O\n1 4 8\ndirect\n0.068200 0.500001 0.541150 Li\n0.952480 0.000000 0.137288 Ti\n0.541722 0.000000 0.642886 Ti\n0.465638 0.500001 0.355190 Ti\n0.050023 0.500001 0.868735 Ti\n0.837824 0.000000 0.770016 O\n0.802176 0.500001 0.030971 O\n0.700395 0.500001 0.531699 O\n0.669737 0.000000 0.272140 O\n0.316341 0.500001 0.717478 O\n0.286019 0.000000 0.468545 O\n0.206198 0.000000 0.966619 O\n0.164249 0.500001 0.227779 O\n",
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{
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"created_at": "2022-09-04T14:36:11.046335Z",
"updated_at": "2022-09-04T14:36:11.046361Z",
"structure_string": "Sr2 Be1 Cu1\n1.0\n-2.231111 2.231111 5.452985\n2.231111 -2.231111 5.452985\n2.231111 2.231111 -5.452985\nSr Be Cu\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Be\n0.750000 0.250000 0.500000 Cu\n",
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{
"id": "jvasp-110308",
"created_at": "2022-09-04T14:38:16.641034Z",
"updated_at": "2022-09-04T14:38:16.641052Z",
"structure_string": "Al1 Cu1 F5\n1.0\n4.938284 0.004043 -1.378420\n-0.928421 3.216586 -3.883081\n-0.019601 -0.004043 5.127018\nAl Cu F\n1 1 5\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Cu\n0.794956 0.500000 0.294957 F\n0.205044 0.500001 0.705045 F\n0.253694 0.253694 0.000000 F\n0.746305 0.746306 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 7,
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{
"id": "jvasp-36877",
"created_at": "2022-09-04T14:38:05.435173Z",
"updated_at": "2022-09-04T14:38:05.435207Z",
"structure_string": "Ca1 Tl1 Cl3\n1.0\n5.357127 -0.034240 0.032704\n-0.032265 5.357023 -0.035630\n0.035709 -0.033622 5.357310\nCa Tl Cl\n1 1 3\ndirect\n0.515517 0.496490 0.501604 Ca\n0.959267 0.052809 0.943409 Tl\n0.533124 -0.006134 0.520478 Cl\n0.018137 0.478501 0.520186 Cl\n0.533956 0.478338 0.004318 Cl\n",
"nsites": 5,
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],
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"volume": 153.72692226140197,
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{
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"created_at": "2022-09-04T14:38:03.972018Z",
"updated_at": "2022-09-04T14:38:03.972048Z",
"structure_string": "Li3 Mn6 F18\n1.0\n8.703971 0.000000 0.000000\n-4.351985 7.537556 -0.000021\n0.000000 0.000035 4.624912\nLi Mn F\n3 6 18\ndirect\n0.333336 0.666675 0.506526 Li\n-0.000009 0.000000 0.000000 Li\n0.666660 0.333326 0.493474 Li\n0.685028 0.685031 0.499998 Mn\n0.314961 0.000000 0.500000 Mn\n0.649389 0.000000 0.000000 Mn\n-0.000002 0.314970 0.500002 Mn\n-0.000005 0.649391 -0.000004 Mn\n0.350604 0.350609 0.000004 Mn\n0.439566 0.225211 0.729319 F\n0.774784 0.214363 0.729318 F\n0.785639 0.560418 0.729314 F\n0.893594 0.773578 0.231911 F\n0.540915 0.106815 0.257077 F\n0.565894 0.459076 0.257087 F\n0.773583 0.893606 0.768075 F\n0.459082 0.565902 0.742930 F\n0.120017 0.226423 0.768089 F\n0.560420 0.785638 0.270682 F\n0.225222 0.439583 0.270685 F\n0.893180 0.434099 0.257069 F\n0.434100 0.893186 0.742923 F\n0.106819 0.540925 0.742913 F\n0.214357 0.774791 0.270681 F\n0.106387 0.879985 0.768073 F\n0.226403 0.120016 0.231927 F\n0.879977 0.106396 0.231925 F\n",
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"volume": 303.4250699808415,
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"formula_full": "Li3 Mn6 F18",
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{
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"created_at": "2022-09-04T14:38:14.436212Z",
"updated_at": "2022-09-04T14:38:14.436245Z",
"structure_string": "Na3 Nd5 Cl18\n1.0\n3.774314 -6.537300 -0.000000\n3.774310 6.537302 -0.000000\n0.000000 -0.000000 12.685118\nNa Nd Cl\n3 5 18\ndirect\n0.666667 0.333333 0.500000 Na\n0.000000 0.000000 0.273271 Na\n0.000000 0.000000 0.726729 Na\n0.666667 0.333333 0.831277 Nd\n0.666667 0.333333 0.168724 Nd\n0.333333 0.666667 0.000000 Nd\n0.333333 0.666667 0.340526 Nd\n0.333333 0.666667 0.659474 Nd\n0.614093 0.700892 0.835740 Cl\n0.290829 0.905631 0.500000 Cl\n0.299107 0.913201 0.164260 Cl\n0.299107 0.913201 0.835740 Cl\n0.919062 0.612308 0.673173 Cl\n0.919062 0.612308 0.326827 Cl\n0.914727 0.609641 0.000000 Cl\n0.094368 0.385198 0.500000 Cl\n0.693246 0.080937 0.326827 Cl\n0.086799 0.385906 0.835740 Cl\n0.693246 0.080937 0.673173 Cl\n0.614093 0.700892 0.164260 Cl\n0.694915 0.085273 0.000000 Cl\n0.387691 0.306753 0.673173 Cl\n0.387691 0.306753 0.326827 Cl\n0.390359 0.305084 0.000000 Cl\n0.086799 0.385906 0.164260 Cl\n0.614802 0.709171 0.500000 Cl\n",
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{
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"structure_string": "Ba2 Li2 P2\n1.0\n2.253662 -3.903457 0.000000\n2.253662 3.903457 0.000000\n0.000000 0.000000 8.731803\nBa Li P\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666667 0.750000 Li\n0.666667 0.333332 0.250000 Li\n0.333332 0.666667 0.250000 P\n0.666667 0.333332 0.750000 P\n",
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{
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"updated_at": "2022-09-04T14:38:41.774916Z",
"structure_string": "Li2 Er2 S4 O16\n1.0\n7.443968 -0.000000 0.000000\n0.000000 7.443968 0.000000\n-0.000000 -0.000000 5.796162\nLi Er S O\n2 2 4 16\ndirect\n-0.000000 0.500000 0.750000 Li\n0.500000 0.000000 0.250000 Li\n-0.000000 0.500000 0.250000 Er\n0.500000 0.000000 0.750000 Er\n0.775707 0.724294 0.750000 S\n0.224293 0.275707 0.750000 S\n0.724294 0.224293 0.250000 S\n0.275707 0.775707 0.250000 S\n0.709801 0.406958 0.348393 O\n0.290199 0.593042 0.348393 O\n0.093042 0.790199 0.151607 O\n0.906958 0.209801 0.151607 O\n0.406958 0.290199 0.651606 O\n0.593042 0.709801 0.651606 O\n0.186673 0.414887 0.933746 O\n0.414887 0.813327 0.066253 O\n0.313327 0.914888 0.433747 O\n0.686673 0.085113 0.433747 O\n0.209801 0.093042 0.848393 O\n0.585113 0.186673 0.066253 O\n0.085113 0.313327 0.566253 O\n0.914888 0.686673 0.566253 O\n0.813327 0.585113 0.933746 O\n0.790199 0.906958 0.848393 O\n",
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]
}