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{
"id": "jvasp-40900",
"created_at": "2022-09-04T14:37:36.784140Z",
"updated_at": "2022-09-04T14:37:36.784167Z",
"structure_string": "Li2 Si2 Bi2 O8\n1.0\n5.067155 -0.004352 0.009945\n-2.537347 4.394814 -0.019889\n0.001979 -0.003428 8.171641\nLi Si Bi O\n2 2 2 8\ndirect\n0.406513 0.691483 0.046688 Li\n0.593486 0.284970 0.546688 Li\n0.290450 0.646465 0.452055 Si\n0.709548 0.356014 0.952055 Si\n0.069669 0.977923 0.214270 Bi\n-0.069671 0.908253 0.714270 Bi\n-0.037900 0.634667 0.486128 O\n0.394189 0.816116 0.271326 O\n0.535963 0.883104 0.588619 O\n0.254120 0.306891 0.452396 O\n0.464035 0.347140 0.088619 O\n0.605809 0.421925 0.771326 O\n0.745879 0.052772 -0.047604 O\n0.037899 0.672567 -0.013872 O\n",
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{
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"updated_at": "2022-09-04T14:37:35.707822Z",
"structure_string": "Ca1 Cu3 Ru4 O12\n1.0\n6.083207 0.000000 -2.150738\n-3.041603 5.268211 -2.150738\n-0.000000 -0.000000 6.452214\nCa Cu Ru O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500001 0.500000 -0.000000 Cu\n0.500000 -0.000000 -0.000000 Ru\n0.000000 0.500000 -0.000000 Ru\n0.500001 0.500000 0.499999 Ru\n0.000000 0.000000 0.500000 Ru\n0.173461 0.866567 0.693106 O\n0.133433 0.306893 0.826539 O\n0.693107 0.173460 0.866566 O\n0.519647 0.693106 0.826539 O\n0.826540 0.133433 0.306893 O\n0.866568 0.693106 0.173460 O\n0.480354 0.306893 0.173460 O\n0.173461 0.480354 0.306893 O\n0.693107 0.826540 0.519646 O\n0.306894 0.826540 0.133433 O\n0.306894 0.173460 0.480353 O\n0.826540 0.519646 0.693106 O\n",
"nsites": 20,
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"elements": [
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"volume": 206.778089737091,
"volume_molar": 6.2262338124033665,
"formula_full": "Ca1 Cu3 Ru4 O12",
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"formula_anonymous": "AB3C4D12",
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{
"id": "jvasp-109101",
"created_at": "2022-09-04T14:37:50.884005Z",
"updated_at": "2022-09-04T14:37:50.884027Z",
"structure_string": "Ho2 Mn4 Si2 C2\n1.0\n5.578188 0.000934 0.000000\n-4.360960 3.478248 0.000000\n-0.000000 -0.000000 6.952551\nHo Mn Si C\n2 4 2 2\ndirect\n0.543592 0.456408 0.250000 Ho\n0.456408 0.543592 0.750000 Ho\n0.831620 0.168379 0.061560 Mn\n0.168380 0.831621 0.938440 Mn\n0.168380 0.831621 0.561559 Mn\n0.831620 0.168379 0.438440 Mn\n0.264698 0.735302 0.250000 Si\n0.735302 0.264697 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density": 7.7511531310357125,
"density_atomic": 0.07411582778488701,
"volume": 134.9239467313769,
"volume_molar": 8.125309991110937,
"formula_full": "Ho2 Mn4 Si2 C2",
"formula_reduced": "HoMn2SiC",
"formula_anonymous": "ABCD2",
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"spacegroup": 63
},
{
"id": "jvasp-29499",
"created_at": "2022-09-04T14:37:53.446089Z",
"updated_at": "2022-09-04T14:37:53.446106Z",
"structure_string": "Cd2 Bi2 S4 Br2\n1.0\n4.058357 -0.000000 0.000000\n-2.029178 6.541732 -0.148550\n0.000000 -0.041374 9.562708\nCd Bi S Br\n2 2 4 2\ndirect\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.279031 0.558062 0.698607 Bi\n0.720970 0.441939 0.301394 Bi\n0.355630 0.711259 0.444774 S\n0.918481 0.836962 0.745438 S\n0.644371 0.288742 0.555227 S\n0.081519 0.163038 0.254562 S\n0.359340 0.718679 0.071206 Br\n0.640661 0.281321 0.928794 Br\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Bi-Br-Cd-S",
"density": 6.089027762142555,
"density_atomic": 0.03939297499431948,
"volume": 253.8523683840079,
"volume_molar": 15.287346946678692,
"formula_full": "Cd2 Bi2 S4 Br2",
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"formula_anonymous": "ABCD2",
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"spacegroup": 12
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{
"id": "jvasp-109099",
"created_at": "2022-09-04T14:37:50.844246Z",
"updated_at": "2022-09-04T14:37:50.844271Z",
"structure_string": "Ba2 Pr1 Ta1 O6\n1.0\n5.327863 -0.000000 3.076043\n1.775954 5.023157 3.076043\n-0.000000 -0.000000 6.152086\nBa Pr Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.749999 0.750000 0.750000 Ba\n0.499999 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ta\n0.769480 0.230519 0.230519 O\n0.230518 0.769481 0.769481 O\n0.230518 0.769481 0.230519 O\n0.769480 0.230519 0.769481 O\n0.230519 0.230519 0.769481 O\n0.769480 0.769481 0.230519 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.984259947486129,
"density_atomic": 0.060736225786148554,
"volume": 164.64638476565645,
"volume_molar": 9.91523704683903,
"formula_full": "Ba2 Pr1 Ta1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-108603",
"created_at": "2022-09-04T14:38:03.167260Z",
"updated_at": "2022-09-04T14:38:03.167286Z",
"structure_string": "Rb2 Na1 Au1 Br6\n1.0\n6.689749 -0.000000 3.862328\n2.229916 6.307155 3.862328\n-0.000000 -0.000000 7.724656\nRb Na Au Br\n2 1 1 6\ndirect\n0.750000 0.750001 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.757235 0.242765 0.242765 Br\n0.242765 0.242765 0.757235 Br\n0.242765 0.757235 0.757235 Br\n0.242765 0.757235 0.242765 Br\n0.757235 0.242765 0.757235 Br\n0.757235 0.757235 0.242765 Br\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Au-Br-Na-Rb",
"density": 4.434080351464807,
"density_atomic": 0.030681566144441185,
"volume": 325.9286032832381,
"volume_molar": 19.627879266818578,
"formula_full": "Rb2 Na1 Au1 Br6",
"formula_reduced": "Rb2NaAuBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-29495",
"created_at": "2022-09-04T14:37:53.410792Z",
"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density": 3.929239773280671,
"density_atomic": 0.04382822253631008,
"volume": 501.9596672389305,
"volume_molar": 13.740326236161817,
"formula_full": "Cu4 As8 S6 Cl4",
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{
"id": "jvasp-26418",
"created_at": "2022-09-04T14:37:50.732071Z",
"updated_at": "2022-09-04T14:37:50.732095Z",
"structure_string": "Pr1 Bi2 Cl1 O4\n1.0\n3.968266 0.000000 0.000000\n0.000000 3.968266 0.000000\n0.000000 -0.000000 9.091713\nPr Bi Cl O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500001 0.500001 0.284941 Bi\n0.500001 0.500001 0.715059 Bi\n0.000000 0.000000 0.500000 Cl\n0.000000 0.500001 0.836115 O\n0.500001 0.000000 0.836115 O\n0.500001 0.000000 0.163885 O\n0.000000 0.500001 0.163885 O\n",
"nsites": 8,
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"density_atomic": 0.05587823981112943,
"volume": 143.16843241734713,
"volume_molar": 10.777255655072645,
"formula_full": "Pr1 Bi2 Cl1 O4",
"formula_reduced": "PrBi2ClO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 123
},
{
"id": "jvasp-26384",
"created_at": "2022-09-04T14:37:53.393490Z",
"updated_at": "2022-09-04T14:37:53.393510Z",
"structure_string": "Ho1 Bi2 I1 O4\n1.0\n3.931076 0.000000 -0.000000\n0.000000 3.931076 -0.000000\n-0.000000 0.000000 9.634736\nHo Bi I O\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500001 0.500001 0.257446 Bi\n0.500001 0.500001 0.742555 Bi\n0.000000 0.000000 0.500000 I\n0.000000 0.500001 0.141150 O\n0.500001 0.000000 0.858851 O\n0.000000 0.500001 0.858851 O\n0.500001 0.000000 0.141150 O\n",
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"volume": 148.88902963212306,
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"spacegroup": 123
},
{
"id": "jvasp-25848",
"created_at": "2022-09-04T14:37:53.390342Z",
"updated_at": "2022-09-04T14:37:53.390365Z",
"structure_string": "Ba6 Na2 Bi2 O12\n1.0\n7.319448 -0.007560 -0.236069\n-0.243561 7.315398 -0.236069\n-0.007320 -0.007560 7.323250\nBa Na Bi O\n6 2 2 12\ndirect\n0.897637 0.250000 0.602363 Ba\n0.102364 0.750000 0.397636 Ba\n0.602364 0.897637 0.250000 Ba\n0.750000 0.397637 0.102363 Ba\n0.397637 0.102363 0.750000 Ba\n0.250000 0.602364 0.897636 Ba\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Bi\n0.417700 0.551592 0.218868 O\n0.551592 0.218868 0.417700 O\n0.281133 0.948408 0.082300 O\n0.082300 0.281132 0.948408 O\n0.781133 0.582300 0.448408 O\n0.917700 0.718868 0.051592 O\n0.051592 0.917700 0.718868 O\n0.948408 0.082300 0.281132 O\n0.718868 0.051592 0.917700 O\n0.218868 0.417700 0.551592 O\n0.582300 0.448408 0.781132 O\n0.448408 0.781133 0.582300 O\n",
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{
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"created_at": "2022-09-04T14:37:45.252332Z",
"updated_at": "2022-09-04T14:37:45.252356Z",
"structure_string": "Te2 W4 Se4 S2\n1.0\n3.348168 -0.000001 0.000001\n-1.674085 2.899597 0.000004\n0.000006 0.000050 37.870547\nTe W Se S\n2 4 4 2\ndirect\n0.333357 0.666709 0.707786 Te\n0.333359 0.666714 0.607200 Te\n0.333315 0.666626 0.094020 W\n0.333311 0.666616 0.469583 W\n0.666693 0.333383 0.281787 W\n0.666690 0.333377 0.657543 W\n0.333362 0.666719 0.326004 Se\n0.666648 0.333288 0.425381 Se\n0.666641 0.333277 0.513782 Se\n0.333357 0.666713 0.237561 Se\n0.666648 0.333293 0.053857 S\n0.666645 0.333290 0.134243 S\n",
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],
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"formula_full": "Te2 W4 Se4 S2",
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},
{
"id": "jvasp-28596",
"created_at": "2022-09-04T14:37:51.210207Z",
"updated_at": "2022-09-04T14:37:51.210242Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.292333 0.000000 -0.000000\n-1.646166 2.851489 -0.001116\n-0.000000 -0.015268 32.595315\nMo W Se S\n2 2 6 2\ndirect\n0.333761 0.667524 0.080090 Mo\n0.665837 0.331676 0.275645 Mo\n0.332888 0.665780 0.471509 W\n0.667578 0.335158 0.675673 W\n0.334452 0.668907 0.727614 Se\n0.666879 0.333762 0.028453 Se\n0.665902 0.331804 0.419525 Se\n0.667279 0.334560 0.131779 Se\n0.666494 0.332989 0.523504 Se\n0.334015 0.668035 0.623671 Se\n0.332670 0.665344 0.322735 S\n0.332228 0.664458 0.228552 S\n",
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"volume": 306.0064343642355,
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"formula_full": "Mo2 W2 Se6 S2",
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}
]
}