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{
"id": "jvasp-57075",
"created_at": "2022-09-04T14:37:41.860507Z",
"updated_at": "2022-09-04T14:37:41.860528Z",
"structure_string": "Cd2 Hg4 S2 O12\n1.0\n6.863074 0.022566 0.051200\n3.292233 6.529179 -0.033359\n3.017050 0.928499 6.737465\nCd Hg S O\n2 4 2 12\ndirect\n0.671192 0.871237 0.775086 Cd\n0.328807 0.128764 0.224913 Cd\n0.162903 0.361718 0.779781 Hg\n0.334576 0.635228 0.220405 Hg\n0.665422 0.364774 0.779594 Hg\n0.837096 0.638283 0.220218 Hg\n0.207964 0.864834 0.699038 S\n0.792035 0.135167 0.300961 S\n0.682946 0.308442 0.418544 O\n0.142642 0.467192 0.273320 O\n0.199848 0.064395 0.566719 O\n0.857357 0.532809 0.726679 O\n0.800151 0.935606 0.433280 O\n0.967841 0.886023 0.830869 O\n0.341391 0.825891 0.830820 O\n0.545562 0.798483 0.136531 O\n0.317053 0.691559 0.581456 O\n0.032158 0.113978 0.169130 O\n0.454437 0.201518 0.863468 O\n0.658608 0.174110 0.169179 O\n",
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{
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"created_at": "2022-09-04T14:38:55.461283Z",
"updated_at": "2022-09-04T14:38:55.461303Z",
"structure_string": "Na2 Ce2 C4 O12\n1.0\n5.174171 -0.000000 0.000000\n0.000000 6.413190 0.000000\n-0.000000 -0.000000 7.094157\nNa Ce C O\n2 2 4 12\ndirect\n-0.000000 0.481164 0.030251 Na\n-0.000000 0.518836 0.530251 Na\n0.500000 0.134329 0.325685 Ce\n0.500000 0.865670 0.825685 Ce\n0.500000 0.586956 0.245192 C\n0.500000 0.413044 0.745192 C\n-0.000000 0.034071 0.996523 C\n-0.000000 0.965929 0.496523 C\n0.780254 0.124031 0.032010 O\n0.219746 0.875969 0.532010 O\n0.780254 0.875969 0.532010 O\n0.219746 0.124031 0.032010 O\n0.713206 0.490870 0.282570 O\n-0.000000 0.854299 0.913563 O\n0.713206 0.509130 0.782570 O\n0.286794 0.490870 0.282570 O\n0.500000 0.229503 0.665628 O\n-0.000000 0.145701 0.413563 O\n0.286794 0.509130 0.782570 O\n0.500000 0.770497 0.165628 O\n",
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"formula_full": "Na2 Ce2 C4 O12",
"formula_reduced": "NaCe(CO3)2",
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"spacegroup": 26
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{
"id": "jvasp-111313",
"created_at": "2022-09-04T14:38:48.906154Z",
"updated_at": "2022-09-04T14:38:48.906181Z",
"structure_string": "Ba2 Ho1 Mo1 O6\n1.0\n5.153240 -0.000000 2.975225\n1.717747 4.858522 2.975225\n-0.000000 -0.000000 5.950449\nBa Ho Mo O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750001 0.750000 0.749999 Ba\n0.500000 0.500000 0.499999 Ho\n0.000000 0.000000 0.000000 Mo\n0.764968 0.235032 0.235032 O\n0.235033 0.764967 0.764967 O\n0.235033 0.764967 0.235031 O\n0.764968 0.235032 0.764967 O\n0.235032 0.235032 0.764967 O\n0.764968 0.764967 0.235031 O\n",
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"density_atomic": 0.06712212850399008,
"volume": 148.98216464344617,
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"formula_full": "Ba2 Ho1 Mo1 O6",
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{
"id": "jvasp-120525",
"created_at": "2022-09-04T14:38:53.176095Z",
"updated_at": "2022-09-04T14:38:53.176129Z",
"structure_string": "La4 V2 Fe2 O12\n1.0\n5.447325 0.000050 0.000519\n0.000036 7.732548 0.002223\n-0.000768 0.001789 5.484872\nLa V Fe O\n4 2 2 12\ndirect\n0.522256 0.250685 0.503931 La\n0.022334 0.249304 0.996311 La\n0.477738 0.749313 0.496064 La\n0.977673 0.750700 0.003687 La\n0.000006 -0.000000 0.499999 V\n0.499994 0.499999 -0.000000 V\n0.000001 0.500000 0.500000 Fe\n0.499999 0.000000 0.000001 Fe\n0.723082 0.966822 0.276242 O\n0.223083 0.533262 0.223756 O\n0.724420 0.533121 0.275861 O\n0.224391 0.966819 0.224089 O\n0.275587 0.466876 0.724137 O\n0.493680 0.249523 0.063081 O\n0.506325 0.750479 0.936919 O\n0.006207 0.749524 0.562981 O\n0.776919 0.466741 0.776243 O\n0.993793 0.250477 0.437021 O\n0.775608 0.033182 0.775912 O\n0.276915 0.033178 0.723758 O\n",
"nsites": 20,
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{
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"created_at": "2022-09-04T14:38:49.443311Z",
"updated_at": "2022-09-04T14:38:49.443337Z",
"structure_string": "Ho4 V2 Fe2 O12\n1.0\n5.578820 0.000000 0.000000\n-0.000000 4.197939 2.974144\n-0.000000 0.003435 9.100418\nHo V Fe O\n4 2 2 12\ndirect\n0.575820 0.727371 0.749514 Ho\n0.075821 0.272631 0.750486 Ho\n0.424179 0.272630 0.250486 Ho\n0.924179 0.727370 0.249514 Ho\n0.000000 0.500000 -0.000000 V\n0.500000 0.500001 0.500000 V\n0.000000 0.000001 0.500000 Fe\n0.500000 0.000000 -0.000000 Fe\n0.694469 0.242173 0.448326 O\n0.194470 0.757828 0.051674 O\n0.700062 0.633250 0.053334 O\n0.200063 0.366751 0.446665 O\n0.305530 0.757828 0.551674 O\n0.466527 0.143630 0.749471 O\n0.533473 0.856371 0.250529 O\n0.033473 0.143630 0.249471 O\n0.799937 0.633251 0.553334 O\n0.966527 0.856371 0.750529 O\n0.805530 0.242174 0.948326 O\n0.299937 0.366751 0.946665 O\n",
"nsites": 20,
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],
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"density_atomic": 0.09386557307741948,
"volume": 213.07066418807437,
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"formula_full": "Ho4 V2 Fe2 O12",
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"formula_anonymous": "ABC2D6",
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{
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"created_at": "2022-09-04T14:38:48.910425Z",
"updated_at": "2022-09-04T14:38:48.910458Z",
"structure_string": "K2 Ga1 Ag1 I6\n1.0\n7.078445 -0.000000 4.086742\n2.359482 6.673622 4.086742\n-0.000000 -0.000000 8.173485\nK Ga Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.499999 Ag\n0.754203 0.245798 0.245797 I\n0.245798 0.245798 0.754201 I\n0.245798 0.754202 0.754201 I\n0.245798 0.754202 0.245798 I\n0.754203 0.245798 0.754201 I\n0.754202 0.754202 0.245797 I\n",
"nsites": 10,
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],
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"density": 4.374767276496669,
"density_atomic": 0.025899612355560927,
"volume": 386.1061649385224,
"volume_molar": 23.251856735635588,
"formula_full": "K2 Ga1 Ag1 I6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-111362",
"created_at": "2022-09-04T14:38:49.592597Z",
"updated_at": "2022-09-04T14:38:49.592621Z",
"structure_string": "K2 Mg1 Cu1 F6\n1.0\n5.697388 -0.000000 0.000000\n0.000000 5.697388 0.000000\n-0.000000 -0.000000 4.015025\nK Mg Cu F\n2 1 1 6\ndirect\n-0.000000 0.500000 0.500001 K\n0.500000 0.000000 0.500001 K\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Cu\n0.253003 0.253003 -0.000000 F\n0.746997 0.746997 -0.000000 F\n0.746997 0.253003 -0.000000 F\n0.253003 0.746997 -0.000000 F\n0.000000 0.000000 0.500001 F\n0.500000 0.500000 0.500001 F\n",
"nsites": 10,
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"F"
],
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"density_atomic": 0.07672910866019696,
"volume": 130.32863504626474,
"volume_molar": 7.848573853072754,
"formula_full": "K2 Mg1 Cu1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 123
},
{
"id": "jvasp-111203",
"created_at": "2022-09-04T14:38:49.037517Z",
"updated_at": "2022-09-04T14:38:49.037538Z",
"structure_string": "Na2 Tl1 Cu1 Br6\n1.0\n6.599524 0.000000 3.810237\n2.199841 6.222091 3.810237\n-0.000000 -0.000000 7.620474\nNa Tl Cu Br\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cu\n0.737239 0.262760 0.262761 Br\n0.262760 0.262760 0.737240 Br\n0.262760 0.737240 0.737240 Br\n0.262760 0.737240 0.262761 Br\n0.737239 0.262760 0.737240 Br\n0.737239 0.737240 0.262761 Br\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.031957223738755654,
"volume": 312.9182960869234,
"volume_molar": 18.8443802541481,
"formula_full": "Na2 Tl1 Cu1 Br6",
"formula_reduced": "Na2TlCuBr6",
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"spacegroup": 225
},
{
"id": "jvasp-111219",
"created_at": "2022-09-04T14:38:49.033128Z",
"updated_at": "2022-09-04T14:38:49.033146Z",
"structure_string": "Rb2 Cu1 Bi1 Br6\n1.0\n6.721847 -0.000000 3.880860\n2.240616 6.337418 3.880860\n0.000000 -0.000000 7.761721\nRb Cu Bi Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Bi\n0.738830 0.261170 0.261170 Br\n0.261171 0.261170 0.738829 Br\n0.261171 0.738830 0.738829 Br\n0.261171 0.738830 0.261170 Br\n0.738830 0.261170 0.738829 Br\n0.738830 0.738830 0.261170 Br\n",
"nsites": 10,
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"formula_full": "Rb2 Cu1 Bi1 Br6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-110712",
"created_at": "2022-09-04T14:38:50.230744Z",
"updated_at": "2022-09-04T14:38:50.230774Z",
"structure_string": "K2 Rb1 Bi1 Br6\n1.0\n7.355198 -0.000000 4.246526\n2.451733 6.934548 4.246526\n-0.000000 -0.000000 8.493052\nK Rb Bi Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n0.762792 0.237208 0.237209 Br\n0.237208 0.237208 0.762792 Br\n0.237208 0.762792 0.762792 Br\n0.237208 0.762792 0.237209 Br\n0.762792 0.237208 0.762792 Br\n0.762792 0.762792 0.237209 Br\n",
"nsites": 10,
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-111341",
"created_at": "2022-09-04T14:38:49.811794Z",
"updated_at": "2022-09-04T14:38:49.811822Z",
"structure_string": "Sr1 Mn2 Bi1 O6\n1.0\n5.508288 -0.000043 -0.069223\n-2.754362 3.869422 2.788870\n-0.000634 0.000043 5.508723\nSr Mn Bi O\n1 2 1 6\ndirect\n0.028639 0.000002 0.971361 Sr\n0.782428 0.500009 0.717577 Mn\n0.282424 0.500009 0.217572 Mn\n0.488822 0.000022 0.511179 Bi\n0.541892 0.000000 0.938007 O\n0.061993 0.000001 0.458108 O\n0.541855 0.479894 0.458145 O\n0.061979 0.520124 0.938022 O\n0.542210 0.499968 0.957809 O\n0.042191 0.499968 0.457790 O\n",
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"formula_full": "Sr1 Mn2 Bi1 O6",
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"formula_anonymous": "ABC2D6",
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},
{
"id": "jvasp-117071",
"created_at": "2022-09-04T14:38:48.306735Z",
"updated_at": "2022-09-04T14:38:48.306768Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
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],
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"density_atomic": 0.09454640035421703,
"volume": 211.53634538248122,
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"formula_full": "Li2 Mn4 Ni2 O12",
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"formula_anonymous": "ABC2D6",
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}
]
}