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{
"id": "jvasp-11193",
"created_at": "2022-09-04T14:37:10.827428Z",
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"structure_string": "K6 Ge2 S6\n1.0\n7.291231 0.010522 -1.931081\n-3.135178 6.582767 -1.931081\n0.006831 0.010836 8.169380\nK Ge S\n6 2 6\ndirect\n0.215771 0.215772 0.684239 K\n0.784228 0.784229 0.315761 K\n-0.000000 0.500000 0.000000 K\n0.500000 -0.000000 0.000000 K\n0.334556 0.665445 0.500000 K\n0.665444 0.334556 0.500000 K\n0.880324 0.880325 0.842963 Ge\n0.119675 0.119675 0.157037 Ge\n0.247597 0.948325 0.302645 S\n0.051676 0.752404 0.697356 S\n0.627888 0.627889 0.859659 S\n0.372112 0.372112 0.140341 S\n0.752403 0.051676 0.697356 S\n0.948324 0.247597 0.302644 S\n",
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{
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"structure_string": "Si8 O16\n1.0\n4.805242 0.000000 1.129147\n2.402620 7.601787 0.564574\n0.009096 0.000000 10.750546\nSi O\n8 16\ndirect\n0.886425 0.379843 0.615971 Si\n0.113575 0.620157 0.384029 Si\n0.382239 0.120157 0.884030 Si\n0.497604 0.120157 0.615971 Si\n0.617761 0.879843 0.115971 Si\n0.502396 0.879843 0.384029 Si\n0.266268 0.620157 0.115971 Si\n0.733732 0.379843 0.884030 Si\n0.500000 -0.000000 0.500000 O\n0.423012 0.750000 0.153975 O\n0.038162 0.250000 0.923676 O\n0.498729 0.002542 0.750000 O\n0.500000 0.500000 -0.000000 O\n0.826987 0.750000 0.346025 O\n0.173013 0.250000 0.653976 O\n0.248729 0.502543 0.250000 O\n0.961838 0.750000 0.076324 O\n0.501271 0.997458 0.250000 O\n0.000000 0.500000 0.500000 O\n0.711838 0.250000 0.576324 O\n0.576988 0.250000 0.846025 O\n0.288162 0.750000 0.423676 O\n0.751271 0.497458 0.750000 O\n0.500000 -0.000000 0.000000 O\n",
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{
"id": "jvasp-112785",
"created_at": "2022-09-04T14:38:42.534125Z",
"updated_at": "2022-09-04T14:38:42.534153Z",
"structure_string": "Ba4 Cr4 F20\n1.0\n4.888534 -0.000000 0.000000\n0.000000 5.731658 0.000000\n-0.000000 -0.000000 14.010815\nBa Cr F\n4 4 20\ndirect\n0.727194 0.658175 0.658473 Ba\n0.227195 0.841826 0.341527 Ba\n0.272805 0.158175 0.841527 Ba\n0.772804 0.341825 0.158473 Ba\n0.331726 0.145653 0.583817 Cr\n0.831726 0.354347 0.416182 Cr\n0.668273 0.645654 0.916182 Cr\n0.168273 0.854347 0.083818 Cr\n0.302381 0.603171 0.161926 F\n0.638423 0.151787 0.667027 F\n0.138424 0.348213 0.332973 F\n0.012395 0.126046 0.498785 F\n0.861575 0.848213 0.167027 F\n0.512395 0.373954 0.501215 F\n0.802381 0.896830 0.838074 F\n0.361576 0.651787 0.832972 F\n0.697618 0.103171 0.338074 F\n0.182708 0.921602 0.670074 F\n0.817291 0.421601 0.829926 F\n0.317292 0.078399 0.170074 F\n0.487604 0.873954 0.998785 F\n0.682707 0.578399 0.329926 F\n0.517534 0.396436 0.987789 F\n0.017534 0.103564 0.012211 F\n0.482465 0.896436 0.512210 F\n0.982465 0.603564 0.487789 F\n0.197618 0.396829 0.661925 F\n0.987604 0.626046 0.001215 F\n",
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{
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"created_at": "2022-09-04T14:38:02.984719Z",
"updated_at": "2022-09-04T14:38:02.984746Z",
"structure_string": "Ir4 F24\n1.0\n4.940801 -0.000000 0.000000\n-0.000000 8.527015 0.000000\n0.000000 0.000000 9.315857\nIr F\n4 24\ndirect\n0.589064 0.250000 0.126754 Ir\n0.910936 0.250000 0.626754 Ir\n0.410936 0.750000 0.873246 Ir\n0.089064 0.750000 0.373246 Ir\n0.931110 0.594504 0.257971 F\n0.068889 0.094504 0.742030 F\n0.103121 0.750000 0.754802 F\n0.896879 0.250000 0.245199 F\n0.568889 0.594504 0.757971 F\n0.603121 0.250000 0.745199 F\n0.068889 0.405497 0.742030 F\n0.431110 0.094504 0.242030 F\n0.251956 0.594416 0.988306 F\n0.717490 0.750000 0.992273 F\n0.782509 0.750000 0.492273 F\n0.431110 0.405497 0.242030 F\n0.396879 0.750000 0.254801 F\n0.751955 0.405585 0.511694 F\n0.248044 0.905585 0.488306 F\n0.282510 0.250000 0.007727 F\n0.568889 0.905497 0.757971 F\n0.748044 0.094416 0.011694 F\n0.217490 0.250000 0.507727 F\n0.931110 0.905497 0.257971 F\n0.251956 0.905585 0.988306 F\n0.248044 0.594416 0.488306 F\n0.748044 0.405585 0.011694 F\n0.751955 0.094416 0.511694 F\n",
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{
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"created_at": "2022-09-04T14:38:39.809659Z",
"updated_at": "2022-09-04T14:38:39.809683Z",
"structure_string": "Ag6 P2 Se8\n1.0\n6.681601 0.000000 0.000000\n0.000000 7.374814 0.000000\n0.000000 0.000000 7.962352\nAg P Se\n6 2 8\ndirect\n0.036024 0.776294 0.702369 Ag\n0.536024 0.223705 0.797631 Ag\n0.536024 0.223705 0.202369 Ag\n0.036024 0.776294 0.297631 Ag\n0.910494 0.337200 0.000000 Ag\n0.410494 0.662799 0.500000 Ag\n0.005086 0.298053 0.500000 P\n0.505086 0.701947 0.000000 P\n0.909554 0.133560 0.272738 Se\n0.409554 0.866440 0.227262 Se\n0.336363 0.435294 0.000000 Se\n0.836363 0.564705 0.500000 Se\n0.409554 0.866440 0.772738 Se\n0.909554 0.133560 0.727262 Se\n0.342990 0.310601 0.500000 Se\n0.842990 0.689398 0.000000 Se\n",
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"volume": 392.34939032175606,
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"formula_full": "Ag6 P2 Se8",
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"formula_anonymous": "AB3C4",
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"spacegroup": 31
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{
"id": "jvasp-49890",
"created_at": "2022-09-04T14:37:03.649854Z",
"updated_at": "2022-09-04T14:37:03.649882Z",
"structure_string": "Ba8 Ir2 O12\n1.0\n5.157791 2.977851 4.256922\n-5.157791 2.977851 4.256922\n-0.000000 -5.955704 4.256922\nBa Ir O\n8 2 12\ndirect\n0.116593 0.750000 0.383407 Ba\n0.250000 0.616593 0.883407 Ba\n0.616593 0.883407 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.383407 0.116593 0.750000 Ba\n0.750000 0.383407 0.116593 Ba\n0.883407 0.250000 0.616593 Ba\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.561335 0.228772 0.427289 O\n0.927289 0.728772 0.061335 O\n0.771227 0.572710 0.438665 O\n0.572710 0.438665 0.771227 O\n0.427289 0.561335 0.228772 O\n0.061335 0.927289 0.728772 O\n0.228772 0.427289 0.561335 O\n0.438665 0.771228 0.572710 O\n0.271228 0.938664 0.072711 O\n0.728772 0.061335 0.927289 O\n0.072711 0.271228 0.938664 O\n0.938665 0.072710 0.271228 O\n",
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"formula_full": "Ba8 Ir2 O12",
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"spacegroup": 167
},
{
"id": "jvasp-29266",
"created_at": "2022-09-04T14:38:04.236790Z",
"updated_at": "2022-09-04T14:38:04.236800Z",
"structure_string": "Tb5 Br8\n1.0\n3.780344 -0.000000 0.704581\n1.697954 9.808444 1.383615\n-0.011547 -0.186178 10.555731\nTb Br\n5 8\ndirect\n0.155159 0.359738 0.329942 Tb\n0.844838 0.640261 0.670057 Tb\n0.483300 0.648304 0.385095 Tb\n0.516698 0.351696 0.614905 Tb\n0.000000 0.000000 0.000000 Tb\n0.039695 0.159656 0.760953 Br\n0.960303 0.840343 0.239047 Br\n0.709902 0.154528 0.425667 Br\n0.290096 0.845471 0.574333 Br\n0.362288 0.177702 0.097720 Br\n0.329655 0.497538 0.843150 Br\n0.670342 0.502461 0.156850 Br\n0.637709 0.822297 0.902279 Br\n",
"nsites": 13,
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"density": 6.070364303319456,
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"volume": 392.2299142836044,
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"formula_full": "Tb5 Br8",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:37:49.054732Z",
"updated_at": "2022-09-04T14:37:49.054748Z",
"structure_string": "Na2 Sr6\n1.0\n8.209531 0.000000 0.000000\n-4.104767 7.109662 0.000000\n-0.000000 -0.000000 6.718441\nNa Sr\n2 6\ndirect\n0.333333 0.666666 0.750000 Na\n0.666666 0.333333 0.250000 Na\n0.166857 0.833142 0.250000 Sr\n0.833142 0.666286 0.750000 Sr\n0.333714 0.166857 0.750000 Sr\n0.833142 0.166857 0.750000 Sr\n0.166857 0.333714 0.250000 Sr\n0.666286 0.833142 0.250000 Sr\n",
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{
"id": "jvasp-34458",
"created_at": "2022-09-04T14:37:16.007207Z",
"updated_at": "2022-09-04T14:37:16.007234Z",
"structure_string": "Cu4 Hg4 S4 Br4\n1.0\n4.099026 0.000000 0.000000\n0.000000 9.466352 -0.000000\n0.000000 -0.000000 10.105669\nCu Hg S Br\n4 4 4 4\ndirect\n0.000000 0.202209 0.075239 Cu\n0.000000 0.202209 0.424761 Cu\n0.000000 0.797790 0.575239 Cu\n0.000000 0.797790 0.924762 Cu\n0.500000 0.775198 0.250000 Hg\n0.500000 0.224801 0.750000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n0.500000 0.243206 0.990430 S\n0.500000 0.243206 0.509570 S\n0.500000 0.756794 0.009570 S\n0.500000 0.756794 0.490430 S\n0.000000 0.550183 0.750000 Br\n0.000000 0.449817 0.250000 Br\n0.000000 0.976729 0.750000 Br\n0.000000 0.023271 0.250000 Br\n",
"nsites": 16,
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{
"id": "jvasp-88512",
"created_at": "2022-09-04T14:35:46.315073Z",
"updated_at": "2022-09-04T14:35:46.315102Z",
"structure_string": "Nb8 Fe4 O24\n1.0\n5.066962 -0.000000 0.000000\n-0.000000 5.627102 0.000000\n0.000000 0.000000 13.751896\nNb Fe O\n8 4 24\ndirect\n0.721965 0.183988 0.844457 Nb\n0.278034 0.816012 0.155543 Nb\n0.778034 0.683988 0.344457 Nb\n0.221965 0.816012 0.844457 Nb\n0.221965 0.316012 0.655543 Nb\n0.278034 0.316012 0.344457 Nb\n0.778034 0.183988 0.155543 Nb\n0.721965 0.683988 0.655543 Nb\n0.750000 0.136921 0.500000 Fe\n0.250000 0.863078 0.500000 Fe\n0.750000 0.636921 0.000000 Fe\n0.250000 0.363079 0.000000 Fe\n0.391566 0.118011 0.913037 O\n0.075993 0.615514 0.072103 O\n0.575993 0.884485 0.427897 O\n0.424006 0.615514 0.927897 O\n0.924006 0.884485 0.572103 O\n0.891565 0.381988 0.586963 O\n0.946014 0.387502 0.256956 O\n0.108434 0.618011 0.413037 O\n0.446015 0.112498 0.243044 O\n0.553985 0.387502 0.743045 O\n0.053985 0.112498 0.756956 O\n0.053985 0.612498 0.743045 O\n0.553985 0.887502 0.756956 O\n0.446015 0.612498 0.256956 O\n0.108434 0.118011 0.086963 O\n0.946014 0.887502 0.243044 O\n0.424006 0.115514 0.572103 O\n0.575993 0.384486 0.072103 O\n0.075993 0.115514 0.427897 O\n0.891565 0.881988 0.913037 O\n0.391566 0.618011 0.586963 O\n0.608434 0.881988 0.086963 O\n0.924006 0.384486 0.927897 O\n0.608434 0.381988 0.413037 O\n",
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"volume": 392.0983494002648,
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"formula_full": "Nb8 Fe4 O24",
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"spacegroup": 60
},
{
"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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"elements": [
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"density_atomic": 0.056110796423810505,
"volume": 392.0814068264471,
"volume_molar": 10.732588278580407,
"formula_full": "Ba6 Na2 Bi2 O12",
"formula_reduced": "Ba3NaBiO6",
"formula_anonymous": "ABC3D6",
"energy_above_hull": 1.3245502009090906,
"spacegroup": 167
},
{
"id": "jvasp-88840",
"created_at": "2022-09-04T14:37:41.475246Z",
"updated_at": "2022-09-04T14:37:41.475272Z",
"structure_string": "Cu4 Sb4 Se8\n1.0\n4.034973 0.000000 0.000000\n0.000000 6.442853 0.000000\n0.000000 0.000000 15.081942\nCu Sb Se\n4 4 8\ndirect\n0.749999 0.749287 0.171796 Cu\n0.250000 0.250713 0.828204 Cu\n0.749999 0.249287 0.328204 Cu\n0.250000 0.750712 0.671796 Cu\n0.749999 0.771616 0.941377 Sb\n0.250000 0.728383 0.441377 Sb\n0.749999 0.271616 0.558623 Sb\n0.250000 0.228384 0.058623 Sb\n0.250000 0.375659 0.675582 Se\n0.749999 0.372056 0.903257 Se\n0.749999 0.624341 0.324418 Se\n0.250000 0.875658 0.824418 Se\n0.749999 0.872055 0.596743 Se\n0.250000 0.627944 0.096743 Se\n0.250000 0.127944 0.403257 Se\n0.749999 0.124341 0.175582 Se\n",
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"volume": 392.0812931663704,
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"formula_full": "Cu4 Sb4 Se8",
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"formula_anonymous": "ABC2",
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"spacegroup": 62
}
]
}