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{
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{
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{
"id": "jvasp-87211",
"created_at": "2022-09-04T14:38:17.839324Z",
"updated_at": "2022-09-04T14:38:17.839348Z",
"structure_string": "Pb12 Br8 O8\n1.0\n5.943695 -0.000000 0.000000\n-0.000000 9.911420 0.000000\n0.000000 0.000000 12.317916\nPb Br O\n12 8 8\ndirect\n0.250000 0.077421 0.079299 Pb\n0.749999 0.922579 0.920702 Pb\n0.749999 0.577421 0.420701 Pb\n0.250000 0.422579 0.579299 Pb\n0.250000 0.366103 0.287357 Pb\n0.749999 0.633897 0.712643 Pb\n0.749999 0.866103 0.212643 Pb\n0.250000 0.133897 0.787357 Pb\n0.250000 0.790468 0.556369 Pb\n0.749999 0.209532 0.443631 Pb\n0.749999 0.290468 0.943631 Pb\n0.250000 0.709531 0.056369 Pb\n0.250000 0.693629 0.309971 Br\n0.749999 0.306371 0.690029 Br\n0.749999 0.193629 0.190029 Br\n0.250000 0.806371 0.809972 Br\n0.749999 0.927276 0.629386 Br\n0.749999 0.572724 0.129385 Br\n0.250000 0.072724 0.370615 Br\n0.250000 0.427276 0.870615 Br\n0.996457 0.112330 0.922692 O\n0.996457 0.387670 0.422692 O\n0.496457 0.612330 0.577309 O\n0.003542 0.887670 0.077308 O\n0.503542 0.112330 0.922692 O\n0.003542 0.612330 0.577309 O\n0.503542 0.387670 0.422692 O\n0.496457 0.887670 0.077308 O\n",
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{
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"created_at": "2022-09-04T14:38:14.649034Z",
"updated_at": "2022-09-04T14:38:14.649063Z",
"structure_string": "Rb8 Se4 O16\n1.0\n6.148392 -0.000000 0.000000\n0.000000 7.992986 0.000000\n0.000000 0.000000 10.806558\nRb Se O\n8 4 16\ndirect\n0.750000 0.667347 0.589129 Rb\n0.750000 0.167347 0.910871 Rb\n0.250000 0.832653 0.089129 Rb\n0.750000 0.989047 0.296800 Rb\n0.250000 0.010953 0.703201 Rb\n0.750000 0.489047 0.203201 Rb\n0.250000 0.510953 0.796800 Rb\n0.250000 0.332653 0.410871 Rb\n0.750000 0.229603 0.579218 Se\n0.250000 0.770398 0.420782 Se\n0.750000 0.729603 0.920783 Se\n0.250000 0.270397 0.079218 Se\n0.250000 0.479288 0.082597 O\n0.750000 0.520712 0.917403 O\n0.972403 0.803044 0.849396 O\n0.750000 0.301798 0.433195 O\n0.250000 0.698202 0.566805 O\n0.750000 0.801798 0.066805 O\n0.250000 0.198202 0.933195 O\n0.972403 0.303044 0.650604 O\n0.472404 0.696957 0.349396 O\n0.527596 0.803044 0.849396 O\n0.027596 0.196956 0.150604 O\n0.027596 0.696957 0.349396 O\n0.527596 0.303044 0.650604 O\n0.472404 0.196956 0.150604 O\n0.750000 0.020712 0.582597 O\n0.250000 0.979289 0.417403 O\n",
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"formula_full": "Rb8 Se4 O16",
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{
"id": "jvasp-87209",
"created_at": "2022-09-04T14:35:53.983250Z",
"updated_at": "2022-09-04T14:35:53.983279Z",
"structure_string": "Sr4 Ru4 O12\n1.0\n5.592091 0.000000 0.000000\n0.000000 5.592091 -0.000000\n0.000000 0.000000 7.908598\nSr Ru O\n4 4 12\ndirect\n0.000000 0.000000 0.250000 Sr\n0.500000 0.500000 0.250000 Sr\n0.500000 0.500000 0.750000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.500000 0.500000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.500000 0.000000 0.000000 Ru\n0.250000 0.750000 0.500000 O\n0.750000 0.750000 0.000000 O\n0.500000 0.000000 0.250000 O\n0.250000 0.750000 0.000000 O\n0.750000 0.750000 0.500000 O\n0.250000 0.250000 0.000000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.000000 0.750000 O\n0.000000 0.500000 0.750000 O\n0.000000 0.500000 0.250000 O\n0.750000 0.250000 0.000000 O\n0.250000 0.250000 0.500000 O\n",
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"formula_full": "Sr4 Ru4 O12",
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{
"id": "jvasp-87207",
"created_at": "2022-09-04T14:35:46.037561Z",
"updated_at": "2022-09-04T14:35:46.037587Z",
"structure_string": "Mn2 Se4 O12\n1.0\n5.110667 0.000000 -0.087358\n0.000000 6.651073 0.000000\n0.003923 0.000000 7.317468\nMn Se O\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.484355 0.823825 0.805043 Se\n0.984355 0.676174 0.305042 Se\n0.515645 0.176175 0.194957 Se\n0.015645 0.323825 0.694958 Se\n0.802325 0.228469 0.079265 O\n0.697676 0.728469 0.420735 O\n0.695338 0.836940 0.998250 O\n0.556361 0.575443 0.748180 O\n0.195338 0.663059 0.498250 O\n0.302324 0.271530 0.579265 O\n0.197675 0.771530 0.920735 O\n0.056361 0.924556 0.248180 O\n0.443639 0.424556 0.251820 O\n0.943639 0.075443 0.751820 O\n0.304662 0.163061 0.001750 O\n0.804662 0.336940 0.501750 O\n",
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{
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"created_at": "2022-09-04T14:36:10.947268Z",
"updated_at": "2022-09-04T14:36:10.947297Z",
"structure_string": "Hg9 S3 O18\n1.0\n7.144479 0.000000 0.000000\n-3.572239 6.187299 0.000000\n0.000000 0.000000 10.159414\nHg S O\n9 3 18\ndirect\n0.311755 0.810848 0.980027 Hg\n0.499092 0.688245 0.646694 Hg\n0.701866 0.000125 0.327253 Hg\n-0.000125 0.701741 0.660585 Hg\n0.298259 0.298134 0.993919 Hg\n0.811223 0.312854 0.008403 Hg\n0.687146 0.498368 0.341736 Hg\n0.501632 0.188777 0.675070 Hg\n0.189152 0.500908 0.313360 Hg\n0.224233 0.005992 0.326379 S\n0.994008 0.218241 0.659712 S\n0.781759 0.775767 0.993045 S\n0.096502 0.105964 0.724431 O\n0.009462 0.903498 0.391097 O\n0.894036 0.990538 0.057764 O\n0.145834 0.380069 0.562437 O\n0.484266 0.154892 0.944235 O\n0.667633 0.605320 0.094841 O\n0.394681 0.062313 0.428174 O\n0.937687 0.332367 0.761507 O\n0.150699 0.478620 0.045116 O\n0.521380 0.672080 0.378448 O\n0.327920 0.849301 0.711781 O\n0.936714 0.730353 0.920711 O\n0.269647 0.206360 0.254044 O\n0.793640 0.063286 0.587378 O\n0.619931 0.765764 0.895770 O\n0.234236 0.854166 0.229104 O\n0.845108 0.329375 0.277569 O\n0.670625 0.515734 0.610902 O\n",
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{
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"created_at": "2022-09-04T14:36:08.256363Z",
"updated_at": "2022-09-04T14:36:08.256397Z",
"structure_string": "Sb16 Mo8 Se8\n1.0\n6.606681 0.000000 0.000000\n0.000000 6.598154 -0.493385\n0.000000 0.007967 18.654417\nSb Mo Se\n16 8 8\ndirect\n0.624724 0.923830 0.924830 Sb\n0.375276 0.076170 0.075170 Sb\n0.875276 0.923830 0.424830 Sb\n0.124913 0.923957 0.925103 Sb\n0.624913 0.076043 0.574897 Sb\n0.875087 0.076043 0.074897 Sb\n0.375087 0.923957 0.425103 Sb\n0.649801 0.795724 0.772393 Sb\n0.149801 0.204276 0.727607 Sb\n0.350199 0.204276 0.227607 Sb\n0.850199 0.795723 0.272393 Sb\n0.099731 0.795980 0.772615 Sb\n0.599731 0.204021 0.727385 Sb\n0.900269 0.204020 0.227385 Sb\n0.400269 0.795979 0.272615 Sb\n0.124724 0.076170 0.575170 Sb\n0.874673 0.672459 0.005750 Mo\n0.125326 0.327541 0.994251 Mo\n0.625326 0.672459 0.505750 Mo\n0.624494 0.327796 0.994357 Mo\n0.124494 0.672204 0.505643 Mo\n0.375505 0.672203 0.005643 Mo\n0.875505 0.327796 0.494357 Mo\n0.374674 0.327541 0.494251 Mo\n0.874824 0.410574 0.899452 Se\n0.374824 0.589426 0.600548 Se\n0.125176 0.589426 0.100548 Se\n0.625176 0.410574 0.399452 Se\n0.624987 0.588737 0.100682 Se\n0.124987 0.411262 0.399318 Se\n0.375013 0.411262 0.899318 Se\n0.875012 0.588738 0.600682 Se\n",
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"created_at": "2022-09-04T14:36:32.110406Z",
"updated_at": "2022-09-04T14:36:32.110428Z",
"structure_string": "Tm1 Cu5\n1.0\n4.289416 0.000000 2.476496\n1.429806 4.044101 2.476496\n0.000000 0.000000 4.952990\nTm Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Tm\n0.250000 0.250000 0.250000 Cu\n0.623994 0.623993 0.623993 Cu\n0.623994 0.623993 0.128022 Cu\n0.128022 0.623993 0.623993 Cu\n0.623994 0.128021 0.623993 Cu\n",
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{
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"created_at": "2022-09-04T14:36:03.794445Z",
"updated_at": "2022-09-04T14:36:03.794463Z",
"structure_string": "Ba4 V8 Cd4 O28\n1.0\n5.755142 -0.000000 0.000000\n0.000000 7.458863 0.000000\n0.000000 0.000000 15.515453\nBa V Cd O\n4 8 4 28\ndirect\n0.250000 0.142707 0.287874 Ba\n0.250000 0.357292 0.787874 Ba\n0.750000 0.857292 0.712126 Ba\n0.750000 0.642707 0.212126 Ba\n0.750000 0.304478 0.440222 V\n0.250000 0.804477 0.059778 V\n0.750000 0.195522 0.940222 V\n0.250000 0.695522 0.559778 V\n0.750000 0.164465 0.141744 V\n0.250000 0.835534 0.858256 V\n0.250000 0.664465 0.358256 V\n0.750000 0.335534 0.641744 V\n0.250000 0.119586 0.551129 Cd\n0.750000 0.880414 0.448871 Cd\n0.750000 0.619586 0.948871 Cd\n0.250000 0.380414 0.051129 Cd\n0.488998 0.698350 0.848666 O\n0.250000 0.979489 0.775015 O\n0.750000 0.020511 0.224984 O\n0.750000 0.479489 0.724984 O\n0.250000 0.520511 0.275015 O\n0.988998 0.301649 0.151334 O\n0.250000 0.920964 0.151439 O\n0.011002 0.698350 0.848666 O\n0.750000 0.079036 0.848560 O\n0.750000 0.420964 0.348561 O\n0.250000 0.579035 0.651439 O\n0.990424 0.337087 0.942200 O\n0.490425 0.662913 0.057800 O\n0.009575 0.837087 0.557800 O\n0.509575 0.162913 0.442200 O\n0.009575 0.662913 0.057800 O\n0.511002 0.198351 0.651334 O\n0.509575 0.337087 0.942200 O\n0.490425 0.837087 0.557800 O\n0.250000 0.942837 0.964044 O\n0.750000 0.057162 0.035956 O\n0.750000 0.442838 0.535956 O\n0.250000 0.557162 0.464044 O\n0.488998 0.801649 0.348666 O\n0.988998 0.198351 0.651334 O\n0.511002 0.301649 0.151334 O\n0.990424 0.162913 0.442200 O\n0.011002 0.801649 0.348666 O\n",
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{
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"created_at": "2022-09-04T14:36:01.269319Z",
"updated_at": "2022-09-04T14:36:01.269346Z",
"structure_string": "Sm4 Fe4 O12\n1.0\n5.327331 -0.000000 0.000000\n0.000000 5.566075 0.000000\n0.000000 0.000000 7.590600\nSm Fe O\n4 4 12\ndirect\n0.514623 0.561811 0.250000 Sm\n0.985378 0.061812 0.250000 Sm\n0.485377 0.438188 0.750000 Sm\n0.014623 0.938188 0.750000 Sm\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.499999 Fe\n0.000000 0.500000 0.499999 Fe\n0.416610 0.981993 0.250000 O\n0.916610 0.518005 0.750000 O\n0.703589 0.295772 0.456087 O\n0.703589 0.295772 0.043914 O\n0.203591 0.204227 0.956086 O\n0.796409 0.795772 0.456087 O\n0.296410 0.704227 0.543913 O\n0.296410 0.704227 0.956086 O\n0.796409 0.795772 0.043914 O\n0.203591 0.204227 0.543913 O\n0.083391 0.481994 0.250000 O\n0.583389 0.018006 0.750000 O\n",
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"density": 7.501623450902076,
"density_atomic": 0.08885771769486192,
"volume": 225.07892976364926,
"volume_molar": 6.777284985734247,
"formula_full": "Sm4 Fe4 O12",
"formula_reduced": "SmFeO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 2.076586975,
"spacegroup": 62
}
]
}