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{
"id": "jvasp-116669",
"created_at": "2022-09-04T14:38:44.159630Z",
"updated_at": "2022-09-04T14:38:44.159656Z",
"structure_string": "Na3 Sm3 F12\n1.0\n5.471677 0.002683 2.598697\n1.778279 5.976196 3.290136\n-0.007596 -0.005676 7.057427\nNa Sm F\n3 3 12\ndirect\n0.666186 0.483646 0.166816 Na\n0.663651 0.005214 0.679680 Na\n0.330128 0.427548 0.908194 Na\n0.002646 0.999773 0.997680 Sm\n0.997670 0.499192 0.503337 Sm\n0.335585 0.921258 0.409075 Sm\n0.975950 0.887500 0.383682 F\n0.981418 0.381999 0.882157 F\n0.276747 0.130427 0.624005 F\n0.257383 0.625779 0.128924 F\n0.046869 0.819012 0.771047 F\n0.594865 0.166065 0.197839 F\n0.591833 0.708018 0.659158 F\n0.754763 0.735398 0.231624 F\n0.365303 0.541779 0.501452 F\n0.367547 0.007082 0.031973 F\n0.037671 0.279161 0.315261 F\n0.753788 0.244141 0.745109 F\n",
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{
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"created_at": "2022-09-04T14:38:13.729366Z",
"updated_at": "2022-09-04T14:38:13.729385Z",
"structure_string": "Sr4 Mn4 O10\n1.0\n3.816492 0.000000 0.000000\n0.000000 5.538927 0.000000\n0.000000 -0.000000 10.889500\nSr Mn O\n4 4 10\ndirect\n0.000000 0.215138 0.866815 Sr\n0.000000 0.784862 0.133185 Sr\n0.000000 0.715139 0.633185 Sr\n0.000000 0.284862 0.366815 Sr\n0.500000 0.239592 0.623746 Mn\n0.500000 0.760408 0.376254 Mn\n0.500000 0.739592 0.876254 Mn\n0.500000 0.260408 0.123746 Mn\n0.000000 0.798071 0.398778 O\n0.000000 0.201930 0.601222 O\n0.500000 0.528987 0.233351 O\n0.500000 0.471014 0.766649 O\n0.500000 0.500000 0.500000 O\n0.500000 0.971014 0.733351 O\n0.500000 0.000000 0.000000 O\n0.000000 0.298071 0.101222 O\n0.500000 0.028987 0.266649 O\n0.000000 0.701930 0.898778 O\n",
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"volume": 230.19608702538275,
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"formula_full": "Sr4 Mn4 O10",
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{
"id": "jvasp-116672",
"created_at": "2022-09-04T14:38:32.868668Z",
"updated_at": "2022-09-04T14:38:32.868694Z",
"structure_string": "Mo3 Cl18\n1.0\n10.401797 0.000000 0.000000\n-5.200899 9.008220 0.000000\n-0.000000 -0.000000 5.530763\nMo Cl\n3 18\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.503682 Mo\n0.666667 0.333333 0.496318 Mo\n0.562049 0.437952 0.254692 Cl\n0.437952 0.875903 0.745308 Cl\n0.124097 0.562048 0.745308 Cl\n0.437952 0.562048 0.745308 Cl\n0.771247 0.542495 0.737731 Cl\n0.457505 0.228753 0.737731 Cl\n0.771247 0.228753 0.737731 Cl\n0.228753 0.457505 0.262268 Cl\n0.542495 0.771247 0.262268 Cl\n0.228753 0.771247 0.262268 Cl\n0.895399 0.790796 0.241458 Cl\n0.209204 0.104602 0.241458 Cl\n0.895399 0.104602 0.241458 Cl\n0.104602 0.209204 0.758542 Cl\n0.790796 0.895398 0.758542 Cl\n0.104601 0.895398 0.758542 Cl\n0.875903 0.437952 0.254692 Cl\n0.562049 0.124097 0.254692 Cl\n",
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"elements": [
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"density": 2.9669859054189742,
"density_atomic": 0.04052162825224242,
"volume": 518.2417613941237,
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"formula_full": "Mo3 Cl18",
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},
{
"id": "jvasp-116673",
"created_at": "2022-09-04T14:38:32.886735Z",
"updated_at": "2022-09-04T14:38:32.886761Z",
"structure_string": "Mo6 Pb1 Se4 S4\n1.0\n6.695124 -0.071110 0.243455\n0.049759 6.777495 0.127744\n0.088645 -0.076823 6.798069\nMo Pb Se S\n6 1 4 4\ndirect\n0.567356 0.235314 0.422010 Mo\n0.421457 0.554078 0.242030 Mo\n0.235742 0.413384 0.569297 Mo\n0.436838 0.760401 0.583171 Mo\n0.576477 0.434621 0.765622 Mo\n0.768689 0.578391 0.436113 Mo\n-0.005789 0.049748 0.958264 Pb\n0.630981 0.877433 0.248481 Se\n0.240648 0.617504 0.892977 Se\n0.242621 0.221556 0.251483 Se\n0.758268 0.759694 0.760840 Se\n0.132329 0.722564 0.396798 S\n0.386046 0.121731 0.734477 S\n0.738270 0.386111 0.125880 S\n0.870058 0.267479 0.612562 S\n",
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{
"id": "jvasp-116674",
"created_at": "2022-09-04T14:38:42.632528Z",
"updated_at": "2022-09-04T14:38:42.632554Z",
"structure_string": "Mn2 Cd2 Se8\n1.0\n6.417245 -0.000000 0.000000\n0.000000 6.410341 0.125468\n-0.000000 0.042160 6.397387\nMn Cd Se\n2 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n-0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.500000 Cd\n0.640096 0.140821 0.082984 Se\n0.140097 0.359179 0.917017 Se\n0.404850 0.600713 0.364889 Se\n0.904850 0.899287 0.635112 Se\n0.359903 0.859179 0.917017 Se\n0.859903 0.640821 0.082984 Se\n0.595149 0.399287 0.635112 Se\n0.095149 0.100713 0.364889 Se\n",
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"formula_full": "Mn2 Cd2 Se8",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-116675",
"created_at": "2022-09-04T14:38:44.365497Z",
"updated_at": "2022-09-04T14:38:44.365526Z",
"structure_string": "Mn1 Cd1 Ga4 Se8\n1.0\n5.734072 -0.000000 0.000000\n0.000000 5.734072 0.000000\n-0.000000 -0.000000 10.968993\nMn Cd Ga Se\n1 1 4 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 -0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n-0.000000 0.500000 0.251888 Ga\n0.500000 0.000000 0.748111 Ga\n0.253568 0.766957 0.367230 Se\n0.748050 0.279867 0.858264 Se\n0.746432 0.233042 0.367230 Se\n0.251949 0.720133 0.858264 Se\n0.720133 0.748050 0.141736 Se\n0.233042 0.253568 0.632770 Se\n0.279867 0.251949 0.141736 Se\n0.766957 0.746432 0.632770 Se\n",
"nsites": 14,
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"density_atomic": 0.03881816418606094,
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"formula_full": "Mn1 Cd1 Ga4 Se8",
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"formula_anonymous": "ABC4D8",
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},
{
"id": "jvasp-116676",
"created_at": "2022-09-04T14:38:50.864813Z",
"updated_at": "2022-09-04T14:38:50.864839Z",
"structure_string": "Mn2 Cr3 Ga1 S8\n1.0\n6.205985 0.006784 3.602238\n2.077397 5.847967 3.602238\n0.009598 0.006784 7.175672\nMn Cr Ga S\n2 3 1 8\ndirect\n0.374968 0.374967 0.374968 Mn\n0.625033 0.625032 0.625033 Mn\n0.500000 -0.000000 0.000000 Cr\n0.000000 -0.000000 0.500000 Cr\n0.000000 0.500000 -0.000000 Cr\n0.000000 0.000000 0.000000 Ga\n0.240000 0.240000 0.240000 S\n0.779271 0.243546 0.243548 S\n0.243547 0.243546 0.779271 S\n0.243547 0.779271 0.243547 S\n0.760000 0.759999 0.760000 S\n0.220730 0.756453 0.756453 S\n0.756453 0.756453 0.220730 S\n0.756453 0.220728 0.756453 S\n",
"nsites": 14,
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"formula_full": "Mn2 Cr3 Ga1 S8",
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{
"id": "jvasp-116677",
"created_at": "2022-09-04T14:38:44.398502Z",
"updated_at": "2022-09-04T14:38:44.398531Z",
"structure_string": "Mn4 Co2 O8\n1.0\n5.212105 -0.000174 2.745375\n-1.438881 5.017138 2.731226\n0.235834 0.329081 5.872257\nMn Co O\n4 2 8\ndirect\n0.625000 0.374999 0.749999 Mn\n0.625001 0.374999 0.250003 Mn\n0.124996 0.374999 0.250003 Mn\n0.625000 0.875004 0.749999 Mn\n0.250005 0.750002 0.500002 Co\n-0.000005 -0.000002 -0.000001 Co\n0.400743 0.133471 0.733067 O\n0.866192 0.133482 0.733062 O\n0.383806 0.616519 0.766939 O\n0.849256 0.616531 0.766934 O\n0.866529 0.133810 0.266941 O\n0.866533 0.599243 0.266935 O\n0.383465 0.150757 0.233069 O\n0.383470 0.616192 0.233062 O\n",
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"volume": 144.3241280067194,
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"formula_full": "Mn4 Co2 O8",
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},
{
"id": "jvasp-116679",
"created_at": "2022-09-04T14:38:52.483664Z",
"updated_at": "2022-09-04T14:38:52.483690Z",
"structure_string": "Mg3 Fe3 P4 O16\n1.0\n5.136158 -0.005393 0.010027\n-0.582794 7.592835 -0.063099\n0.000897 -0.083072 8.261855\nMg Fe P O\n3 3 4 16\ndirect\n-0.000743 0.500226 0.500024 Mg\n0.502367 0.998195 0.000195 Mg\n0.403346 0.891598 0.641289 Mg\n0.906652 0.394429 0.865752 Fe\n0.594355 0.114218 0.361615 Fe\n0.090352 0.607482 0.135159 Fe\n0.041506 0.189881 0.195956 P\n0.536555 0.693471 0.304931 P\n0.459964 0.307304 0.697279 P\n0.961238 0.808973 0.800746 P\n0.549315 0.249698 0.868288 O\n0.693823 0.887015 0.797961 O\n0.192628 0.388182 0.699990 O\n0.955253 0.252376 0.367646 O\n0.449370 0.752501 0.134021 O\n0.052470 0.744466 0.631339 O\n0.826157 0.051310 0.138259 O\n0.552996 0.853483 0.425157 O\n0.183752 0.944639 0.855569 O\n0.676632 0.442813 0.638908 O\n0.060128 0.349159 0.080099 O\n0.805644 0.614669 0.302034 O\n0.938610 0.652465 0.920111 O\n0.436007 0.143442 0.581807 O\n0.320767 0.555065 0.359620 O\n0.310880 0.112957 0.196235 O\n",
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"formula_full": "Mg3 Fe3 P4 O16",
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{
"id": "jvasp-11668",
"created_at": "2022-09-04T14:38:11.113328Z",
"updated_at": "2022-09-04T14:38:11.113347Z",
"structure_string": "Cr4 Si2 O8\n1.0\n5.607191 -0.209826 -1.287309\n-3.176080 4.625703 -1.287309\n0.020034 0.036390 6.303406\nCr Si O\n4 2 8\ndirect\n0.777931 0.222067 0.750000 Cr\n0.472067 0.527931 0.750000 Cr\n0.222068 0.777931 0.250000 Cr\n0.527931 0.472068 0.250000 Cr\n0.124999 0.874999 0.750000 Si\n0.874999 0.124999 0.250000 Si\n0.269296 0.223854 0.903846 O\n0.320008 0.865451 0.596154 O\n0.776145 0.730701 0.596154 O\n0.134547 0.679991 0.903845 O\n0.730702 0.776145 0.096154 O\n0.679990 0.134547 0.403845 O\n0.865451 0.320008 0.096154 O\n0.223853 0.269297 0.403845 O\n",
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"formula_full": "Cr4 Si2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 70
},
{
"id": "jvasp-116680",
"created_at": "2022-09-04T14:38:44.437994Z",
"updated_at": "2022-09-04T14:38:44.438026Z",
"structure_string": "Mg1 Mo6 Se8\n1.0\n6.793690 -0.030954 -0.546471\n-0.633797 6.796093 -0.093130\n-0.049039 0.035337 6.853289\nMg Mo Se\n1 6 8\ndirect\n0.870994 0.085240 0.004179 Mg\n0.584819 0.448848 0.763108 Mo\n0.409578 0.552266 0.235558 Mo\n0.460375 0.763379 0.581082 Mo\n0.540904 0.237028 0.422187 Mo\n0.766390 0.590729 0.454855 Mo\n0.234141 0.410041 0.544514 Mo\n0.807569 0.774629 0.782089 Se\n0.203617 0.212964 0.217061 Se\n0.871995 0.262900 0.635580 Se\n0.131282 0.732290 0.365356 Se\n0.629088 0.884712 0.260641 Se\n0.373688 0.112924 0.736138 Se\n0.273418 0.612984 0.863954 Se\n0.726139 0.394070 0.134696 Se\n",
"nsites": 15,
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"volume": 316.13799523437945,
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"formula_full": "Mg1 Mo6 Se8",
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"formula_anonymous": "AB6C8",
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"spacegroup": 1
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{
"id": "jvasp-116681",
"created_at": "2022-09-04T14:38:44.890941Z",
"updated_at": "2022-09-04T14:38:44.890962Z",
"structure_string": "Li1 V1 Fe4 O8\n1.0\n4.852332 0.086720 2.726726\n-3.245047 4.521842 0.101467\n-0.225106 0.003975 5.747107\nLi V Fe O\n1 1 4 8\ndirect\n0.749999 0.375001 0.875002 Li\n0.250000 0.375000 0.375001 V\n0.507981 0.738471 0.753548 Fe\n0.992017 0.011530 -0.003546 Fe\n0.249999 0.875000 0.375001 Fe\n0.749999 0.375000 0.375001 Fe\n0.263137 0.120636 0.616227 O\n0.720369 0.118878 0.160754 O\n0.725426 0.611704 0.142079 O\n0.246217 0.132496 0.142078 O\n0.236862 0.629364 0.133774 O\n0.779630 0.631123 0.589249 O\n0.774573 0.138297 0.607923 O\n0.253782 0.617504 0.607923 O\n",
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"elements": [
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],
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}
]
}