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{
"id": "jvasp-120722",
"created_at": "2022-09-04T14:38:51.943560Z",
"updated_at": "2022-09-04T14:38:51.943586Z",
"structure_string": "Te12 Rh2 Br6\n1.0\n8.736720 0.089053 -2.855844\n-3.962490 7.786969 -2.855844\n0.053981 0.089053 9.191475\nTe Rh Br\n12 2 6\ndirect\n0.922519 0.169786 0.192802 Te\n0.330213 0.577481 0.307198 Te\n0.577481 0.307198 0.330213 Te\n0.830213 0.807198 0.077482 Te\n0.807198 0.077480 0.830213 Te\n0.077481 0.830213 0.807198 Te\n0.307198 0.330213 0.577481 Te\n0.422519 0.692802 0.669787 Te\n0.692802 0.669787 0.422519 Te\n0.169787 0.192801 0.922518 Te\n0.192802 0.922519 0.169787 Te\n0.669787 0.422518 0.692802 Te\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n0.478384 0.750000 0.021617 Br\n0.978384 0.521616 0.250000 Br\n0.250000 0.978384 0.521616 Br\n0.521616 0.249999 0.978384 Br\n0.750000 0.021616 0.478384 Br\n0.021616 0.478384 0.750000 Br\n",
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{
"id": "jvasp-122042",
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"updated_at": "2022-09-04T14:38:52.042641Z",
"structure_string": "Tb4 Ge10 Rh6\n1.0\n7.853013 0.081000 2.917157\n-1.306040 7.744071 2.917157\n0.062515 0.074719 5.998515\nTb Ge Rh\n4 10 6\ndirect\n0.864279 0.593723 0.770977 Tb\n0.406277 0.135721 0.729024 Tb\n0.135720 0.406278 0.229024 Tb\n0.593722 0.864279 0.270977 Tb\n0.220237 0.779762 0.250000 Ge\n0.779762 0.220238 0.750000 Ge\n0.499993 0.500007 0.250000 Ge\n0.500006 0.499993 0.750000 Ge\n0.779772 0.220228 0.250001 Ge\n0.260239 0.067592 0.336113 Ge\n0.932407 0.739761 0.163888 Ge\n0.739760 0.932408 0.663888 Ge\n0.067592 0.260239 0.836112 Ge\n0.220227 0.779772 0.750000 Ge\n-0.000012 0.000011 0.750000 Rh\n0.250833 0.535767 0.606710 Rh\n0.464232 0.749166 0.893291 Rh\n0.749166 0.464233 0.393291 Rh\n0.535767 0.250834 0.106710 Rh\n0.000011 -0.000011 0.250000 Rh\n",
"nsites": 20,
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{
"id": "jvasp-120742",
"created_at": "2022-09-04T14:38:52.148025Z",
"updated_at": "2022-09-04T14:38:52.148039Z",
"structure_string": "Li1 Mn5 Cu2 O12\n1.0\n4.987137 -0.078421 -0.320065\n2.169687 4.491119 0.320064\n-0.009678 0.015697 9.041874\nLi Mn Cu O\n1 5 2 12\ndirect\n0.920451 0.920452 0.750000 Li\n0.082705 0.082705 0.250000 Mn\n0.425049 0.425050 0.250000 Mn\n0.575653 0.575654 0.750000 Mn\n0.512188 -0.003835 0.511088 Mn\n-0.003836 0.512189 0.988912 Mn\n0.243983 0.243984 0.750000 Cu\n0.752890 0.752891 0.250000 Cu\n0.665807 0.799795 0.885597 O\n0.762486 0.415835 0.141812 O\n0.748517 0.089989 0.358678 O\n0.415835 0.762486 0.358188 O\n0.552008 0.262581 0.635882 O\n0.089989 0.748518 0.141322 O\n0.262580 0.552009 0.864118 O\n0.316600 0.188418 0.122236 O\n0.915882 0.269694 0.860776 O\n0.188417 0.316600 0.377764 O\n0.269693 0.915883 0.639223 O\n0.799794 0.665808 0.614403 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Li1 Mn5 Cu2 O12",
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"formula_anonymous": "AB2C5D12",
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},
{
"id": "jvasp-120491",
"created_at": "2022-09-04T14:38:52.182600Z",
"updated_at": "2022-09-04T14:38:52.182625Z",
"structure_string": "Zr10 Al2 Ni8\n1.0\n7.165628 -0.000000 0.000000\n0.000000 7.165628 0.000000\n0.000000 -0.000000 6.622876\nZr Al Ni\n10 2 8\ndirect\n0.316658 0.816658 0.250000 Zr\n0.000000 0.000000 0.000000 Zr\n0.341311 0.841311 0.750000 Zr\n0.658690 0.158690 0.750000 Zr\n0.158690 0.341311 0.250000 Zr\n0.500000 0.500000 0.500000 Zr\n0.816658 0.683342 0.750000 Zr\n0.183342 0.316658 0.750000 Zr\n0.683342 0.183342 0.250000 Zr\n0.841311 0.658690 0.250000 Zr\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 -0.000000 Al\n0.625528 0.874410 0.030525 Ni\n0.125590 0.625528 0.969476 Ni\n0.874410 0.374472 0.969476 Ni\n0.374410 0.125528 0.469475 Ni\n0.625590 0.874472 0.469475 Ni\n0.874472 0.374410 0.530525 Ni\n0.125528 0.625590 0.530525 Ni\n0.374472 0.125590 0.030525 Ni\n",
"nsites": 20,
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],
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"density_atomic": 0.05881320616810947,
"volume": 340.05967882167056,
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"formula_full": "Zr10 Al2 Ni8",
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"formula_anonymous": "AB4C5",
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{
"id": "jvasp-119690",
"created_at": "2022-09-04T14:38:52.216749Z",
"updated_at": "2022-09-04T14:38:52.216778Z",
"structure_string": "Li8 Cr4 O8\n1.0\n3.481875 0.123466 -0.697767\n1.414856 9.776639 1.572172\n-0.003302 0.015627 5.787218\nLi Cr O\n8 4 8\ndirect\n0.807113 0.740342 0.894422 Li\n0.307127 0.990336 0.644448 Li\n0.807137 0.240341 0.394422 Li\n0.307145 0.490338 0.144446 Li\n0.192856 0.759663 0.605552 Li\n0.692868 0.009660 0.355576 Li\n0.192877 0.259665 0.105554 Li\n0.692890 0.509660 0.855580 Li\n0.500021 0.250002 0.749995 Cr\n-0.000024 0.000001 0.000002 Cr\n0.500008 0.750000 0.249990 Cr\n0.000000 0.499998 0.500012 Cr\n0.732507 0.666012 0.597517 O\n0.232521 0.916009 0.347527 O\n0.732524 0.166013 0.097522 O\n0.232540 0.416014 0.847527 O\n0.267462 0.833988 0.902476 O\n0.767483 0.083987 0.652480 O\n0.267483 0.333992 0.402472 O\n0.767492 0.583991 0.152481 O\n",
"nsites": 20,
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"elements": [
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],
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"density_atomic": 0.10210968697985492,
"volume": 195.86780247348884,
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"formula_full": "Li8 Cr4 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 12
},
{
"id": "jvasp-122046",
"created_at": "2022-09-04T14:38:52.232976Z",
"updated_at": "2022-09-04T14:38:52.233004Z",
"structure_string": "Ho8 Sn4 Au8\n1.0\n7.890231 0.000000 0.000000\n0.000000 7.890231 0.000000\n-0.000000 -0.000000 7.453818\nHo Sn Au\n8 4 8\ndirect\n0.839950 0.160050 0.500000 Ho\n0.160050 0.839950 0.500000 Ho\n0.339950 0.339950 -0.000000 Ho\n0.660050 0.660050 -0.000000 Ho\n0.679131 0.679131 0.500000 Ho\n0.320869 0.320869 0.500000 Ho\n0.179131 0.820869 -0.000000 Ho\n0.820869 0.179131 -0.000000 Ho\n-0.000000 0.500000 0.250000 Sn\n0.500000 -0.000000 0.750000 Sn\n-0.000000 0.500000 0.750000 Sn\n0.500000 -0.000000 0.250000 Sn\n0.628249 0.371751 0.269641 Au\n0.371751 0.628249 0.269641 Au\n0.128249 0.128249 0.769642 Au\n0.871751 0.871751 0.769642 Au\n0.371751 0.628249 0.730359 Au\n0.628249 0.371751 0.730359 Au\n0.871751 0.871751 0.230359 Au\n0.128249 0.128249 0.230359 Au\n",
"nsites": 20,
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],
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"volume": 464.0429944238404,
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"formula_full": "Ho8 Sn4 Au8",
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},
{
"id": "jvasp-119207",
"created_at": "2022-09-04T14:38:52.241732Z",
"updated_at": "2022-09-04T14:38:52.241757Z",
"structure_string": "Ca2 La2 Ti3 Cu1 O12\n1.0\n3.874420 -0.000000 0.000000\n0.000000 3.874420 0.000000\n-0.000000 -0.000000 15.849741\nCa La Ti Cu O\n2 2 3 1 12\ndirect\n0.500000 0.500000 0.621433 Ca\n0.500000 0.500000 0.378567 Ca\n0.500000 0.500000 0.883818 La\n0.500000 0.500000 0.116182 La\n0.000000 0.000000 0.745180 Ti\n0.000000 0.000000 0.254820 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.377851 O\n0.000000 0.000000 0.622149 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.000000 -0.000000 O\n-0.000000 0.500000 0.254134 O\n0.000000 0.000000 0.134116 O\n-0.000000 0.500000 0.745866 O\n0.500000 0.000000 0.745866 O\n0.500000 0.000000 0.500000 O\n0.000000 0.000000 0.865884 O\n0.500000 0.000000 0.254134 O\n-0.000000 0.500000 0.500000 O\n",
"nsites": 20,
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"elements": [
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"volume": 237.9225279491829,
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"formula_full": "Ca2 La2 Ti3 Cu1 O12",
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},
{
"id": "jvasp-55527",
"created_at": "2022-09-04T14:37:06.262755Z",
"updated_at": "2022-09-04T14:37:06.262783Z",
"structure_string": "P4 Pb4 Se12\n1.0\n0.000000 7.046857 -0.001882\n7.700721 0.000000 0.000000\n0.000000 -6.723276 -9.809311\nP Pb Se\n4 4 12\ndirect\n0.879020 0.141133 0.715401 P\n0.879020 0.858867 0.215401 P\n0.126641 0.358849 0.842798 P\n0.126641 0.641151 0.342798 P\n0.785715 0.639957 0.526198 Pb\n0.219946 0.139972 0.532016 Pb\n0.219946 0.860028 0.032016 Pb\n0.785715 0.360043 0.026198 Pb\n0.112478 0.059392 0.223432 Se\n0.380192 0.247866 0.046810 Se\n0.726449 0.956052 0.324392 Se\n0.112478 0.940608 0.723432 Se\n0.625470 0.747884 0.011388 Se\n0.893178 0.559377 0.834757 Se\n0.726449 0.043948 0.824392 Se\n0.893178 0.440623 0.334757 Se\n0.380191 0.752134 0.546810 Se\n0.279211 0.543961 0.233807 Se\n0.625469 0.252116 0.511388 Se\n0.279211 0.456039 0.733807 Se\n",
"nsites": 20,
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"spacegroup": 14
},
{
"id": "jvasp-18996",
"created_at": "2022-09-04T14:36:47.895673Z",
"updated_at": "2022-09-04T14:36:47.895682Z",
"structure_string": "As8 O12\n1.0\n6.727915 -0.000000 3.884364\n2.242639 6.343140 3.884364\n0.000000 0.000000 7.768728\nAs O\n8 12\ndirect\n0.768688 0.768688 0.768687 As\n0.806063 0.231312 0.231312 As\n0.231313 0.806062 0.231312 As\n0.193938 0.768688 0.768687 As\n0.768688 0.193938 0.768687 As\n0.768688 0.768688 0.193937 As\n0.231312 0.231312 0.231312 As\n0.231312 0.231312 0.806062 As\n0.054172 0.695828 0.695828 O\n0.695828 0.695828 0.054171 O\n0.945828 0.304172 0.304171 O\n0.054172 0.695828 0.054172 O\n0.695828 0.054172 0.695827 O\n0.945828 0.304172 0.945827 O\n0.945829 0.945828 0.304171 O\n0.304172 0.304172 0.945828 O\n0.304173 0.945828 0.304172 O\n0.695828 0.054172 0.054172 O\n0.304173 0.945828 0.945827 O\n0.054172 0.054172 0.695828 O\n",
"nsites": 20,
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},
{
"id": "jvasp-14262",
"created_at": "2022-09-04T14:36:53.978899Z",
"updated_at": "2022-09-04T14:36:53.978915Z",
"structure_string": "Tm8 S12\n1.0\n3.798141 -0.000000 0.000000\n-0.000000 10.358138 0.000000\n0.000000 0.000000 10.477675\nTm S\n8 12\ndirect\n0.250000 0.996801 0.807627 Tm\n0.750000 0.687068 0.011200 Tm\n0.250000 0.312932 0.988800 Tm\n0.750000 0.812932 0.511200 Tm\n0.750000 0.496800 0.692373 Tm\n0.750000 0.003200 0.192373 Tm\n0.250000 0.187068 0.488800 Tm\n0.250000 0.503200 0.307627 Tm\n0.250000 0.873414 0.045927 S\n0.250000 0.304952 0.726720 S\n0.250000 0.195048 0.226720 S\n0.250000 0.626586 0.545927 S\n0.750000 0.373414 0.454072 S\n0.250000 0.944190 0.381277 S\n0.250000 0.555811 0.881277 S\n0.750000 0.055810 0.618722 S\n0.750000 0.695048 0.273279 S\n0.750000 0.444190 0.118723 S\n0.750000 0.804952 0.773279 S\n0.750000 0.126586 0.954072 S\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.994305175274802,
"density_atomic": 0.04851905085489275,
"volume": 412.209217773335,
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"formula_full": "Tm8 S12",
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},
{
"id": "jvasp-48137",
"created_at": "2022-09-04T14:36:46.297369Z",
"updated_at": "2022-09-04T14:36:46.297397Z",
"structure_string": "Li4 Mn4 F12\n1.0\n5.230421 0.000000 0.000000\n0.000000 5.220419 0.000000\n0.000000 0.000000 8.359539\nLi Mn F\n4 4 12\ndirect\n0.483413 0.863413 0.002073 Li\n0.983413 0.363413 0.497927 Li\n0.483413 0.636587 0.502073 Li\n0.983413 0.136587 0.997927 Li\n0.450321 0.353505 0.175492 Mn\n0.950321 0.853505 0.324508 Mn\n0.450321 0.146495 0.675493 Mn\n0.950321 0.646495 0.824508 Mn\n0.728211 0.994148 0.837667 F\n0.228211 0.494148 0.662334 F\n0.724394 0.454841 0.651092 F\n0.646933 0.953457 0.493350 F\n0.146933 0.046543 0.506650 F\n0.724394 0.045159 0.151092 F\n0.728211 0.505852 0.337667 F\n0.228211 0.005852 0.162334 F\n0.224394 0.954841 0.848908 F\n0.646933 0.546543 -0.006650 F\n0.224394 0.545159 0.348908 F\n0.146933 0.453457 0.006650 F\n",
"nsites": 20,
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],
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"density": 3.459175200190724,
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"volume": 228.2571218310899,
"volume_molar": 6.8729825856964615,
"formula_full": "Li4 Mn4 F12",
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"formula_anonymous": "ABC3",
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},
{
"id": "jvasp-45389",
"created_at": "2022-09-04T14:37:00.990812Z",
"updated_at": "2022-09-04T14:37:00.990832Z",
"structure_string": "Rb12 Al2 Sb6\n1.0\n0.000000 10.616288 0.011612\n6.230563 0.000000 0.000000\n0.000000 -2.308118 -12.161553\nRb Al Sb\n12 2 6\ndirect\n0.120172 0.750000 0.672991 Rb\n0.904927 0.250000 0.633994 Rb\n0.095073 0.750000 0.366006 Rb\n0.755047 0.750000 0.784560 Rb\n0.541051 0.250000 0.077636 Rb\n0.458949 0.750000 0.922364 Rb\n0.244953 0.250000 0.215440 Rb\n0.447732 0.750000 0.549158 Rb\n0.867699 0.250000 0.980646 Rb\n0.132301 0.750000 0.019354 Rb\n0.879828 0.250000 0.327009 Rb\n0.552268 0.250000 0.450842 Rb\n0.676581 0.750000 0.280234 Al\n0.323419 0.250000 0.719765 Al\n0.821612 0.750000 0.122762 Sb\n0.424640 0.750000 0.228130 Sb\n0.575360 0.250000 0.771870 Sb\n0.788804 0.750000 0.489772 Sb\n0.211196 0.250000 0.510228 Sb\n0.178388 0.250000 0.877238 Sb\n",
"nsites": 20,
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"elements": [
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],
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"density": 3.7373313975589246,
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"formula_full": "Rb12 Al2 Sb6",
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"formula_anonymous": "AB3C6",
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"spacegroup": 11
}
]
}