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{
"id": "jvasp-42024",
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"updated_at": "2022-09-04T14:37:34.355340Z",
"structure_string": "Pr4 B4 S12\n1.0\n6.024419 0.000000 0.000000\n0.000000 7.619293 0.000000\n0.000000 0.000000 8.982753\nPr B S\n4 4 12\ndirect\n0.928965 0.113554 0.433287 Pr\n0.071035 0.886446 0.933287 Pr\n0.428965 0.386446 0.933287 Pr\n0.571035 0.613553 0.433287 Pr\n0.403972 0.145943 0.604637 B\n0.596028 0.854057 0.104637 B\n0.903972 0.354057 0.104637 B\n0.096028 0.645942 0.604637 B\n0.595066 0.999147 0.945496 S\n0.404934 0.000852 0.445496 S\n0.635010 0.296200 0.636410 S\n0.364990 0.703800 0.136410 S\n0.135010 0.203800 0.136410 S\n0.836223 0.826013 0.225989 S\n0.336223 0.673986 0.725988 S\n0.663777 0.326014 0.225989 S\n0.904934 0.499147 0.945496 S\n0.163777 0.173986 0.725988 S\n0.864990 0.796200 0.636410 S\n0.095066 0.500852 0.445496 S\n",
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{
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"structure_string": "Sc4 Fe2 B4 Ir10\n1.0\n9.287181 0.000000 0.000000\n0.000000 9.287181 0.000000\n0.000000 -0.000000 3.101706\nSc Fe B Ir\n4 2 4 10\ndirect\n0.176590 0.676590 0.000000 Sc\n0.823410 0.323410 0.000000 Sc\n0.323410 0.176590 0.000000 Sc\n0.676590 0.823410 0.000000 Sc\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.124449 0.375551 0.000000 B\n0.624449 0.124449 0.000000 B\n0.375551 0.875551 0.000000 B\n0.875551 0.624449 0.000000 B\n0.214563 0.928912 0.500001 Ir\n0.500000 0.000000 0.500001 Ir\n0.714563 0.571088 0.500001 Ir\n0.571088 0.285437 0.500001 Ir\n0.428912 0.714563 0.500001 Ir\n0.285437 0.428912 0.500001 Ir\n0.000000 0.500000 0.500001 Ir\n0.928912 0.785437 0.500001 Ir\n0.785437 0.071088 0.500001 Ir\n0.071088 0.214563 0.500001 Ir\n",
"nsites": 20,
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{
"id": "jvasp-22277",
"created_at": "2022-09-04T14:37:53.148802Z",
"updated_at": "2022-09-04T14:37:53.148820Z",
"structure_string": "Tb4 Si10 Ru6\n1.0\n5.316168 -0.000000 1.924769\n2.061620 7.568599 2.609804\n0.013346 -0.009530 8.267090\nTb Si Ru\n4 10 6\ndirect\n0.635486 0.096789 0.632240 Tb\n0.864515 0.367760 0.903211 Tb\n0.135486 0.632240 0.096788 Tb\n0.364515 0.903211 0.367760 Tb\n0.095461 0.236157 0.572923 Si\n0.904540 0.763843 0.427077 Si\n0.250000 0.000000 0.000000 Si\n0.458751 0.291249 0.291249 Si\n0.041249 0.708751 0.708751 Si\n0.541250 0.708751 0.708751 Si\n0.958752 0.291249 0.291249 Si\n0.750000 0.000000 0.000000 Si\n0.404540 0.427077 0.763843 Si\n0.595461 0.572923 0.236157 Si\n0.854277 0.052039 0.239408 Ru\n0.750001 0.500000 0.500000 Ru\n0.354276 0.239409 0.052039 Ru\n0.645725 0.760592 0.947960 Ru\n0.145725 0.947961 0.760591 Ru\n0.250000 0.500000 0.500000 Ru\n",
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"elements": [
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"volume": 332.5341510947528,
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{
"id": "jvasp-58844",
"created_at": "2022-09-04T14:37:53.294334Z",
"updated_at": "2022-09-04T14:37:53.294355Z",
"structure_string": "Hg8 As4 Cl8\n1.0\n8.191866 -0.002150 0.920134\n3.903114 7.202247 0.920134\n-0.008533 -0.005080 8.970806\nHg As Cl\n8 4 8\ndirect\n0.219371 0.219371 0.518477 Hg\n0.723869 0.723869 0.956779 Hg\n0.276132 0.276132 0.043220 Hg\n0.229216 0.734781 0.756283 Hg\n0.265219 0.770784 0.243717 Hg\n0.770784 0.265219 0.243717 Hg\n0.734781 0.229216 0.756283 Hg\n0.780629 0.780629 0.481523 Hg\n0.556295 0.556296 0.091900 As\n0.443705 0.443705 0.908100 As\n0.957332 0.957333 0.389381 As\n0.042668 0.042668 0.610618 As\n0.607788 0.607789 0.521317 Cl\n0.392212 0.392212 0.478682 Cl\n0.109495 0.109494 0.984499 Cl\n0.890505 0.890506 0.015500 Cl\n0.994364 0.543333 0.739015 Cl\n0.456667 0.005636 0.260984 Cl\n0.005636 0.456667 0.260984 Cl\n0.543333 0.994364 0.739016 Cl\n",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:36:48.746982Z",
"updated_at": "2022-09-04T14:36:48.747009Z",
"structure_string": "H12 C4 N4\n1.0\n4.207819 -0.004418 -1.172037\n-2.241567 5.307405 -1.748723\n-0.082799 0.060066 6.021143\nH C N\n12 4 4\ndirect\n0.169002 0.979640 0.881038 H\n0.760379 0.439479 0.590298 H\n0.757941 0.940596 0.091523 H\n0.758786 0.690301 0.341007 H\n0.298071 0.531868 0.932831 H\n0.297425 0.031391 0.432015 H\n0.759561 0.189762 0.840800 H\n0.297915 0.781953 0.682431 H\n0.168489 0.730013 0.130427 H\n0.170593 0.230165 0.631256 H\n0.170085 0.480546 0.380636 H\n0.297581 0.281296 0.182422 H\n0.067010 0.809355 0.710235 C\n0.067225 0.309624 0.210337 C\n0.067327 0.059649 0.460488 C\n0.066907 0.559331 0.960084 C\n0.854902 0.100370 0.251206 N\n0.854913 0.849935 0.500712 N\n0.854923 0.349461 0.000329 N\n0.854935 0.599041 0.749848 N\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.14870745593905954,
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},
{
"id": "jvasp-47525",
"created_at": "2022-09-04T14:36:55.520971Z",
"updated_at": "2022-09-04T14:36:55.521000Z",
"structure_string": "Co4 Ag4 O12\n1.0\n6.854999 -0.876076 0.764039\n-1.324824 6.782578 -0.764039\n-0.809319 0.757753 4.815198\nCo Ag O\n4 4 12\ndirect\n0.092491 0.092491 0.750000 Co\n0.272746 0.272746 0.250000 Co\n0.727254 0.727254 0.750000 Co\n0.907509 0.907508 0.250000 Co\n0.143978 0.609857 0.726942 Ag\n0.390143 0.856022 0.226942 Ag\n0.609857 0.143977 0.773059 Ag\n0.856022 0.390142 0.273058 Ag\n0.823906 -0.008517 0.902917 O\n0.598110 0.495921 0.541610 O\n0.672998 0.868781 0.425251 O\n0.504079 0.401890 0.041610 O\n0.495922 0.598109 0.958390 O\n0.131219 0.327002 0.925251 O\n0.401890 0.504078 0.458390 O\n0.176094 0.008515 0.097083 O\n0.868782 0.672997 0.074749 O\n-0.008515 0.823906 0.597083 O\n0.327003 0.131218 0.574750 O\n0.008516 0.176093 0.402917 O\n",
"nsites": 20,
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],
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"density": 6.3369269197985165,
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"volume": 225.14579921884206,
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"formula_full": "Co4 Ag4 O12",
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"spacegroup": 15
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{
"id": "jvasp-5230",
"created_at": "2022-09-04T14:36:41.459591Z",
"updated_at": "2022-09-04T14:36:41.459609Z",
"structure_string": "Sn4 Br16\n1.0\n0.000000 10.226287 -0.098152\n6.910093 0.000000 0.000000\n0.000000 -2.199473 -10.106702\nSn Br\n4 16\ndirect\n0.246630 0.080380 0.870701 Sn\n0.753371 0.580380 0.629298 Sn\n0.753371 0.919620 0.129299 Sn\n0.246630 0.419620 0.370701 Sn\n0.562373 0.089090 0.194246 Br\n0.437628 0.589089 0.305753 Br\n0.313575 0.418271 0.932922 Br\n0.686425 0.918270 0.567077 Br\n0.686425 0.581729 0.067077 Br\n0.313575 0.081729 0.432922 Br\n0.053603 0.077627 0.680951 Br\n0.946397 0.922373 0.319048 Br\n0.562373 0.410910 0.694246 Br\n0.053603 0.422373 0.180951 Br\n0.186464 0.591770 0.560669 Br\n0.813537 0.091770 0.939330 Br\n0.813536 0.408230 0.439330 Br\n0.186464 0.908230 0.060669 Br\n0.946398 0.577627 0.819048 Br\n0.437628 0.910910 0.805753 Br\n",
"nsites": 20,
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"elements": [
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"volume": 715.677765032516,
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{
"id": "jvasp-49669",
"created_at": "2022-09-04T14:36:41.546862Z",
"updated_at": "2022-09-04T14:36:41.546884Z",
"structure_string": "Mg4 Ta2 Sb2 O12\n1.0\n0.000000 5.528799 0.000229\n7.855421 0.000000 0.000000\n0.000000 -0.294080 -5.530057\nMg Ta Sb O\n4 2 2 12\ndirect\n0.515027 0.750000 0.467403 Mg\n0.484973 0.250000 0.532597 Mg\n0.981114 0.750000 0.968750 Mg\n0.018887 0.250000 0.031251 Mg\n0.500000 0.500000 -0.000000 Ta\n0.500000 0.000000 -0.000000 Ta\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.366976 0.570139 0.679127 O\n0.630204 0.750000 0.087006 O\n0.633024 0.070139 0.320873 O\n0.142645 0.250000 0.385236 O\n0.191963 0.928392 0.140958 O\n0.808037 0.071608 0.859043 O\n0.191963 0.571608 0.140958 O\n0.366976 0.929861 0.679127 O\n0.857355 0.750000 0.614764 O\n0.633024 0.429861 0.320873 O\n0.808037 0.428392 0.859043 O\n0.369796 0.250000 0.912994 O\n",
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"spacegroup": 11
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{
"id": "jvasp-21236",
"created_at": "2022-09-04T14:36:55.344069Z",
"updated_at": "2022-09-04T14:36:55.344095Z",
"structure_string": "Ca4 C4 O12\n1.0\n4.995220 -0.000000 0.000000\n0.000000 5.699303 0.000000\n0.000000 0.000000 7.961601\nCa C O\n4 4 12\ndirect\n0.250000 0.760851 0.085218 Ca\n0.750000 0.239149 0.914782 Ca\n0.250000 0.260851 0.414782 Ca\n0.750000 0.739148 0.585218 Ca\n0.250000 0.913374 0.736431 C\n0.750000 0.086625 0.263569 C\n0.250000 0.413375 0.763569 C\n0.750000 0.586625 0.236431 C\n0.025809 0.411711 0.681065 O\n0.525809 0.588289 0.318935 O\n0.250000 0.902028 0.574798 O\n0.750000 0.097971 0.425201 O\n0.250000 0.402029 0.925201 O\n0.974192 0.588289 0.318935 O\n0.525809 0.088289 0.181065 O\n0.025809 0.911710 0.818935 O\n0.974192 0.088289 0.181065 O\n0.474192 0.411711 0.681065 O\n0.750000 0.597971 0.074799 O\n0.474192 0.911710 0.818935 O\n",
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},
{
"id": "jvasp-21242",
"created_at": "2022-09-04T14:36:55.330639Z",
"updated_at": "2022-09-04T14:36:55.330665Z",
"structure_string": "Zn4 Se4 O12\n1.0\n5.111892 -0.000000 0.000000\n-0.000000 5.941747 0.000000\n0.000000 0.000000 7.729847\nZn Se O\n4 4 12\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.015694 0.978169 0.750000 Se\n0.515694 0.521832 0.250000 Se\n0.484306 0.478169 0.750000 Se\n0.984306 0.021832 0.250000 Se\n0.820076 0.423754 0.750000 O\n0.320076 0.076246 0.250000 O\n0.864420 0.185904 0.077494 O\n0.364420 0.314097 0.922506 O\n0.635579 0.685904 0.422506 O\n0.364420 0.314097 0.577494 O\n0.135580 0.814097 0.922506 O\n0.635579 0.685904 0.077494 O\n0.179924 0.576247 0.250000 O\n0.864420 0.185904 0.422506 O\n0.135580 0.814097 0.577494 O\n0.679923 0.923754 0.750000 O\n",
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"volume": 234.7830408686044,
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"formula_full": "Zn4 Se4 O12",
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{
"id": "jvasp-21300",
"created_at": "2022-09-04T14:36:47.372009Z",
"updated_at": "2022-09-04T14:36:47.372036Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n5.348505 0.140080 1.253231\n1.467332 7.065121 0.703999\n0.118031 0.027594 7.249132\nMg Si Sn O\n2 4 2 12\ndirect\n0.750001 0.296252 0.703747 Mg\n0.250001 0.703748 0.296253 Mg\n0.217886 0.173398 0.364228 Si\n0.282113 0.635771 0.826601 Si\n0.717886 0.364228 0.173398 Si\n0.782115 0.826601 0.635771 Si\n0.249999 0.148891 0.851109 Sn\n0.749999 0.851110 0.148890 Sn\n0.672670 0.052085 0.669652 O\n0.827331 0.330346 0.947914 O\n0.619617 0.588083 0.227296 O\n0.880383 0.772705 0.411917 O\n0.380382 0.411915 0.772704 O\n0.048188 0.739931 0.717249 O\n0.951812 0.260068 0.282750 O\n0.548189 0.717249 0.739932 O\n0.327330 0.947914 0.330347 O\n0.451812 0.282752 0.260067 O\n0.119618 0.227294 0.588083 O\n0.172670 0.669654 0.052086 O\n",
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"formula_full": "Mg2 Si4 Sn2 O12",
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"spacegroup": 15
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{
"id": "jvasp-54729",
"created_at": "2022-09-04T14:36:48.478586Z",
"updated_at": "2022-09-04T14:36:48.478604Z",
"structure_string": "Mo2 H8 O10\n1.0\n3.978350 -0.000226 -0.000054\n0.000299 6.607505 0.106331\n0.000148 1.714950 7.712228\nMo H O\n2 8 10\ndirect\n0.037602 -0.014436 0.247287 Mo\n0.962518 -0.014437 0.747287 Mo\n-0.239143 0.661577 0.175787 H\n0.358019 0.426784 0.553005 H\n0.836285 0.369733 0.625750 H\n0.239251 0.661579 0.675791 H\n0.642110 0.426786 0.053003 H\n0.163843 0.369737 0.125749 H\n0.368122 0.595471 0.943926 H\n0.632005 0.595469 0.443929 H\n0.040907 0.271852 0.649252 O\n-0.002051 -0.026238 0.969574 O\n0.002167 -0.026240 0.469576 O\n0.460031 0.528548 0.060863 O\n0.540102 0.528545 0.560868 O\n0.472129 -0.006125 0.221439 O\n0.527991 -0.006127 0.721438 O\n0.908359 0.699313 0.265881 O\n-0.040790 0.271858 0.149253 O\n0.091751 0.699317 0.765882 O\n",
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"formula_full": "Mo2 H8 O10",
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"formula_anonymous": "AB4C5",
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"spacegroup": 7
}
]
}