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{
"id": "jvasp-21347",
"created_at": "2022-09-04T14:37:08.033075Z",
"updated_at": "2022-09-04T14:37:08.033109Z",
"structure_string": "Ca2 Cr2 Si4 O12\n1.0\n5.157354 -0.005868 1.056897\n1.237638 6.640718 0.594138\n-0.037810 -0.011614 6.781027\nCa Cr Si O\n2 2 4 12\ndirect\n0.750000 0.300762 0.699239 Ca\n0.250001 0.699238 0.300764 Ca\n0.249999 0.095273 0.904729 Cr\n0.749999 0.904730 0.095272 Cr\n0.274101 0.193518 0.379647 Si\n0.225898 0.620354 0.806483 Si\n0.774101 0.379647 0.193518 Si\n0.725899 0.806483 0.620354 Si\n0.639996 0.975460 0.789334 O\n0.860004 0.210665 0.024541 O\n0.672308 0.606531 0.116576 O\n0.827690 0.883426 0.393469 O\n0.327690 0.393468 0.883426 O\n0.982687 0.628063 0.675175 O\n0.017312 0.371937 0.324826 O\n0.482688 0.675175 0.628065 O\n0.360003 0.024541 0.210667 O\n0.517312 0.324827 0.371936 O\n0.172309 0.116574 0.606532 O\n0.139997 0.789335 0.975460 O\n",
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{
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"updated_at": "2022-09-04T14:37:10.488669Z",
"structure_string": "K2 Na1 Tl1 F6\n1.0\n5.365972 -0.000000 3.098046\n1.788658 5.059087 3.098046\n-0.000000 -0.000000 6.196090\nK Na Tl F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750001 K\n0.500000 0.500000 0.500001 Na\n0.000000 0.000000 0.000000 Tl\n0.248322 0.751678 0.751678 F\n0.248322 0.751678 0.248322 F\n0.751678 0.248322 0.751679 F\n0.248322 0.248322 0.751678 F\n0.751678 0.248322 0.248323 F\n0.751678 0.751678 0.248323 F\n",
"nsites": 10,
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"density_atomic": 0.05945135159346797,
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"formula_full": "K2 Na1 Tl1 F6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-100773",
"created_at": "2022-09-04T14:37:11.096480Z",
"updated_at": "2022-09-04T14:37:11.096507Z",
"structure_string": "Ba2 U1 Hg1 O6\n1.0\n5.392953 -0.000000 3.113623\n1.797651 5.084525 3.113623\n-0.000000 -0.000000 6.227245\nBa U Hg O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.749999 0.750000 Ba\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Hg\n0.735919 0.264081 0.264081 O\n0.264081 0.735919 0.735920 O\n0.264081 0.735919 0.264081 O\n0.735919 0.264081 0.735920 O\n0.264081 0.264081 0.735920 O\n0.735919 0.735919 0.264081 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.869899625855996,
"density_atomic": 0.05856350011636345,
"volume": 170.7548213499941,
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"formula_full": "Ba2 U1 Hg1 O6",
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"spacegroup": 225
},
{
"id": "jvasp-101383",
"created_at": "2022-09-04T14:37:07.523732Z",
"updated_at": "2022-09-04T14:37:07.523754Z",
"structure_string": "K1 Rb2 In1 Br6\n1.0\n6.999701 -0.000000 4.041279\n2.333234 6.599382 4.041279\n0.000000 0.000000 8.082559\nK Rb In Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 In\n0.765507 0.234493 0.234494 Br\n0.234493 0.234493 0.765507 Br\n0.234493 0.765507 0.765507 Br\n0.234493 0.765507 0.234494 Br\n0.765507 0.234493 0.765507 Br\n0.765506 0.765507 0.234494 Br\n",
"nsites": 10,
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"elements": [
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"In",
"Br"
],
"chemical_system": "Br-In-K-Rb",
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"density_atomic": 0.026783563564028636,
"volume": 373.3633120213468,
"volume_molar": 22.484464196123504,
"formula_full": "K1 Rb2 In1 Br6",
"formula_reduced": "KRb2InBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-9775",
"created_at": "2022-09-04T14:37:10.490475Z",
"updated_at": "2022-09-04T14:37:10.490492Z",
"structure_string": "Sr2 Cu1 Te1 O6\n1.0\n4.802857 0.000000 -2.593164\n-1.400105 4.594251 -2.593164\n0.029754 0.040172 5.799430\nSr Cu Te O\n2 1 1 6\ndirect\n0.249999 0.750000 0.500000 Sr\n0.750000 0.250000 0.500001 Sr\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000001 Te\n0.691970 0.805200 0.000001 O\n0.194799 0.691970 0.000000 O\n0.805200 0.308030 0.000001 O\n0.308030 0.194800 0.000000 O\n0.274911 0.274911 0.549823 O\n0.725088 0.725088 0.450177 O\n",
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],
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"density_atomic": 0.07753851971974997,
"volume": 128.9681571964919,
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"formula_full": "Sr2 Cu1 Te1 O6",
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"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-57438",
"created_at": "2022-09-04T14:37:28.100253Z",
"updated_at": "2022-09-04T14:37:28.100273Z",
"structure_string": "Ba4 Pr2 Ir2 O12\n1.0\n6.085285 -0.000000 0.000000\n0.000000 6.085285 -0.000000\n-0.000000 -0.000000 8.613992\nBa Pr Ir O\n4 2 2 12\ndirect\n0.500000 0.000000 0.250000 Ba\n0.500000 0.000000 0.750000 Ba\n0.000000 0.500000 0.750000 Ba\n0.000000 0.500000 0.250000 Ba\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.740015 0.279964 0.500000 O\n0.259985 0.720036 0.500000 O\n0.500000 0.500000 0.730105 O\n0.000000 0.000000 0.230105 O\n0.279964 0.259985 0.500000 O\n0.500000 0.500000 0.269895 O\n0.220036 0.759986 0.000000 O\n0.000000 0.000000 0.769895 O\n0.759986 0.779965 0.000000 O\n0.779965 0.240015 0.000000 O\n0.720036 0.740015 0.500000 O\n0.240015 0.220036 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 7.327345155509714,
"density_atomic": 0.06269944343555899,
"volume": 318.98209783242385,
"volume_molar": 9.604775465334738,
"formula_full": "Ba4 Pr2 Ir2 O12",
"formula_reduced": "Ba2PrIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.182065389,
"spacegroup": 128
},
{
"id": "jvasp-21352",
"created_at": "2022-09-04T14:37:14.762322Z",
"updated_at": "2022-09-04T14:37:14.762336Z",
"structure_string": "Ca2 Si4 W2 O12\n1.0\n4.943198 -0.053343 0.961701\n1.042048 6.732058 0.965328\n-0.174646 0.386164 6.867220\nCa Si W O\n2 4 2 12\ndirect\n0.750000 0.278863 0.721137 Ca\n0.250001 0.721137 0.278864 Ca\n0.290896 0.206220 0.397814 Si\n0.209103 0.602186 0.793780 Si\n0.790896 0.397815 0.206220 Si\n0.709104 0.793780 0.602186 Si\n0.249998 0.066039 0.933962 W\n0.749999 0.933964 0.066038 W\n0.639566 0.942565 0.767435 O\n0.860434 0.232565 0.057435 O\n0.677494 0.622440 0.112577 O\n0.822506 0.887425 0.377560 O\n0.322505 0.377559 0.887423 O\n0.942872 0.601836 0.678360 O\n0.057127 0.398164 0.321640 O\n0.442873 0.678360 0.601837 O\n0.360433 0.057436 0.232565 O\n0.557128 0.321641 0.398163 O\n0.177494 0.112575 0.622440 O\n0.139567 0.767436 0.942565 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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],
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{
"id": "jvasp-111861",
"created_at": "2022-09-04T14:38:41.819405Z",
"updated_at": "2022-09-04T14:38:41.819440Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n7.023279 0.039976 1.793536\n0.282321 7.017716 1.793536\n-0.020151 -0.019467 5.494416\nMg Si Sn O\n2 4 2 12\ndirect\n0.703561 0.296440 0.250001 Mg\n0.296440 0.703561 0.750001 Mg\n0.826696 0.635822 0.782182 Si\n0.364179 0.173304 0.717821 Si\n0.635821 0.826697 0.282181 Si\n0.173304 0.364179 0.217820 Si\n0.851112 0.148888 0.750001 Sn\n0.148888 0.851113 0.250001 Sn\n0.947787 0.330438 0.327387 O\n0.669563 0.052213 0.172614 O\n0.411993 0.772639 0.380332 O\n0.227362 0.588007 0.119670 O\n0.588007 0.227362 0.619670 O\n0.259793 0.282784 0.951594 O\n0.740208 0.717217 0.048408 O\n0.282784 0.259793 0.451594 O\n0.052213 0.669563 0.672615 O\n0.717216 0.740208 0.548408 O\n0.772638 0.411993 0.880332 O\n0.330437 0.947787 0.827388 O\n",
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"elements": [
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],
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"volume": 271.23088997482733,
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"formula_full": "Mg2 Si4 Sn2 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-113006",
"created_at": "2022-09-04T14:38:44.750798Z",
"updated_at": "2022-09-04T14:38:44.750831Z",
"structure_string": "Sm4 Zn2 Pt2 O12\n1.0\n5.842721 0.000000 0.000000\n-0.000000 4.457508 3.090971\n0.000000 0.008080 9.443554\nSm Zn Pt O\n4 2 2 12\ndirect\n0.424622 0.228667 0.749385 Sm\n0.575378 0.771333 0.250615 Sm\n0.924622 0.771333 0.750614 Sm\n0.075378 0.228667 0.249385 Sm\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 -0.000000 Zn\n0.000000 0.000000 0.000000 Pt\n0.500000 -0.000000 0.500000 Pt\n0.808575 0.254399 0.054817 O\n0.191424 0.745601 0.945183 O\n0.800510 0.875755 0.442688 O\n0.199490 0.124245 0.557311 O\n0.300510 0.124245 0.057311 O\n0.960049 0.636629 0.248577 O\n0.460049 0.363371 0.251422 O\n0.539951 0.636629 0.748577 O\n0.691424 0.254399 0.554816 O\n0.039951 0.363371 0.751422 O\n0.699490 0.875755 0.942688 O\n0.308575 0.745601 0.445183 O\n",
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],
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"density_atomic": 0.08136637984873743,
"volume": 245.80176772249925,
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"formula_full": "Sm4 Zn2 Pt2 O12",
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},
{
"id": "jvasp-106448",
"created_at": "2022-09-04T14:38:45.792149Z",
"updated_at": "2022-09-04T14:38:45.792169Z",
"structure_string": "Rb2 Ce1 Ag1 Cl6\n1.0\n6.620291 -0.000000 3.822227\n2.206764 6.241670 3.822227\n-0.000000 -0.000000 7.644454\nRb Ce Ag Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750001 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.751757 0.248243 0.248243 Cl\n0.248243 0.248243 0.751757 Cl\n0.248243 0.751757 0.751757 Cl\n0.248243 0.751757 0.248244 Cl\n0.751757 0.248243 0.751757 Cl\n0.751756 0.751757 0.248244 Cl\n",
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{
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"created_at": "2022-09-04T14:38:34.826893Z",
"updated_at": "2022-09-04T14:38:34.826927Z",
"structure_string": "Ca4 Cr2 Sb2 O12\n1.0\n0.000000 5.410187 -0.002422\n7.802909 0.000000 0.000000\n0.000000 -0.004194 -5.568948\nCa Cr Sb O\n4 2 2 12\ndirect\n0.484071 0.250000 0.567060 Ca\n0.515930 0.750000 0.432940 Ca\n0.007338 0.250000 0.042613 Ca\n0.992664 0.750000 0.957387 Ca\n0.500000 0.500000 -0.000000 Cr\n0.500000 0.000000 -0.000000 Cr\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.297793 0.451273 0.299790 O\n0.588354 0.250000 0.972853 O\n0.702209 0.951273 0.700210 O\n0.098654 0.750000 0.530292 O\n0.198262 0.049248 0.794474 O\n0.801739 0.950752 0.205526 O\n0.198262 0.450752 0.794474 O\n0.297793 0.048727 0.299790 O\n0.901347 0.250000 0.469708 O\n0.702209 0.548727 0.700210 O\n0.801739 0.549248 0.205526 O\n0.411647 0.750000 0.027147 O\n",
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],
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"volume": 235.09431523913557,
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"formula_full": "Ca4 Cr2 Sb2 O12",
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{
"id": "jvasp-38129",
"created_at": "2022-09-04T14:38:32.938896Z",
"updated_at": "2022-09-04T14:38:32.938924Z",
"structure_string": "Sr6 Sn2 N1 F1\n1.0\n-0.000000 5.207956 5.207956\n5.207956 0.000000 5.207956\n5.207956 5.207956 -0.000000\nSr Sn N F\n6 2 1 1\ndirect\n0.242398 0.757602 0.757602 Sr\n0.242398 0.757602 0.242398 Sr\n0.757602 0.242398 0.757602 Sr\n0.757602 0.757602 0.242398 Sr\n0.242398 0.242398 0.757602 Sr\n0.757602 0.242398 0.242398 Sr\n0.250000 0.250000 0.250000 Sn\n0.750001 0.750001 0.750001 Sn\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 F\n",
"nsites": 10,
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],
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"formula_full": "Sr6 Sn2 N1 F1",
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"formula_anonymous": "ABC2D6",
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]
}