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{
"id": "jvasp-117389",
"created_at": "2022-09-04T14:38:27.181874Z",
"updated_at": "2022-09-04T14:38:27.181894Z",
"structure_string": "Ca3 Tb1 Mn4 O12\n1.0\n7.496390 -0.000000 0.000000\n0.000000 5.281788 0.012758\n-0.000000 0.002600 5.383361\nTb Ca Mn O\n1 3 4 12\ndirect\n-0.000000 0.488865 0.444934 Tb\n-0.000000 0.009959 0.952612 Ca\n0.500000 0.508786 0.545247 Ca\n0.500000 0.989214 0.047005 Ca\n0.251986 0.998281 0.500417 Mn\n0.747921 0.501263 0.996491 Mn\n0.748014 0.998281 0.500417 Mn\n0.252079 0.501263 0.996491 Mn\n-0.000000 0.916373 0.517011 O\n-0.000000 0.576568 0.017213 O\n0.206681 0.295808 0.705754 O\n0.796435 0.213535 0.215021 O\n0.716128 0.703201 0.295399 O\n0.793319 0.295808 0.705754 O\n0.283872 0.703201 0.295399 O\n0.710073 0.794525 0.792895 O\n0.500000 0.421469 0.983850 O\n0.203565 0.213535 0.215021 O\n0.289927 0.794525 0.792895 O\n0.500000 0.075541 0.480175 O\n",
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{
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"updated_at": "2022-09-04T14:38:10.600713Z",
"structure_string": "Lu6 Al2 O12\n1.0\n4.309798 5.391755 0.000000\n-4.309798 5.391755 0.000000\n0.000000 0.000000 5.265811\nLu Al O\n6 2 12\ndirect\n0.297568 0.912992 0.477633 Lu\n0.087007 0.702431 0.977633 Lu\n0.397863 0.397863 0.429667 Lu\n0.602136 0.602136 0.929666 Lu\n0.702431 0.087007 0.977633 Lu\n0.912992 0.297568 0.477633 Lu\n0.195233 0.195233 0.010089 Al\n0.804767 0.804767 0.510089 Al\n0.892391 0.579545 0.682533 O\n0.420454 0.107608 0.182533 O\n0.958231 0.958231 0.641308 O\n0.784709 0.784709 0.175682 O\n0.215290 0.215290 0.675682 O\n0.321106 0.642893 0.704141 O\n0.579545 0.892391 0.682533 O\n0.107608 0.420454 0.182533 O\n0.678893 0.357106 0.204141 O\n0.357106 0.678893 0.204141 O\n0.041769 0.041769 0.141308 O\n0.642893 0.321106 0.704141 O\n",
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"formula_full": "Lu6 Al2 O12",
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"spacegroup": 36
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{
"id": "jvasp-35264",
"created_at": "2022-09-04T14:38:05.084123Z",
"updated_at": "2022-09-04T14:38:05.084136Z",
"structure_string": "Na8 Zn4 Se8\n1.0\n0.000000 7.172996 0.014435\n7.373204 0.000000 0.000000\n0.000000 -0.483773 -9.114575\nNa Zn Se\n8 4 8\ndirect\n0.539996 0.684064 0.676740 Na\n0.960005 0.184065 0.323261 Na\n0.460005 0.315935 0.323261 Na\n0.039996 0.815935 0.676740 Na\n0.512210 0.765013 0.058480 Na\n0.987792 0.265013 0.941522 Na\n0.487792 0.234986 0.941521 Na\n0.012209 0.734986 0.058480 Na\n0.342341 0.906792 0.371674 Zn\n0.157660 0.406793 0.628327 Zn\n0.657660 0.093207 0.628327 Zn\n0.842341 0.593207 0.371674 Zn\n0.299886 0.101732 0.599235 Se\n0.200114 0.601731 0.400766 Se\n0.700115 0.898268 0.400766 Se\n0.799887 0.398268 0.599235 Se\n0.244544 0.046500 0.140631 Se\n0.255457 0.546499 0.859370 Se\n0.755458 0.953500 0.859370 Se\n0.744544 0.453500 0.140631 Se\n",
"nsites": 20,
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"volume": 481.9998145058077,
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"formula_full": "Na8 Zn4 Se8",
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{
"id": "jvasp-59263",
"created_at": "2022-09-04T14:38:09.522359Z",
"updated_at": "2022-09-04T14:38:09.522379Z",
"structure_string": "Li10 Ga2 O8\n1.0\n6.381627 -0.000000 0.000000\n-0.000000 6.381627 0.000000\n0.000000 0.000000 4.685440\nLi Ga O\n10 2 8\ndirect\n0.000000 0.500000 0.976369 Li\n0.763995 0.763995 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.523631 Li\n0.236005 0.236005 0.500000 Li\n0.000000 0.500000 0.476369 Li\n0.736006 0.263995 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.023631 Li\n0.263995 0.736006 0.000000 Li\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.994304 0.241124 0.234191 O\n0.758877 0.005697 0.765809 O\n0.741124 0.505697 0.734191 O\n0.241124 0.994304 0.765809 O\n0.258876 0.494303 0.734191 O\n0.494303 0.258876 0.265809 O\n0.505697 0.741124 0.265809 O\n0.005697 0.758877 0.234191 O\n",
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"volume": 190.81530850979289,
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"formula_full": "Li10 Ga2 O8",
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"spacegroup": 94
},
{
"id": "jvasp-54973",
"created_at": "2022-09-04T14:38:10.600161Z",
"updated_at": "2022-09-04T14:38:10.600184Z",
"structure_string": "Na2 B2 C8 N8\n1.0\n7.213470 0.000000 4.164699\n2.404490 6.800925 4.164699\n-0.000000 -0.000000 8.329398\nNa B C N\n2 2 8 8\ndirect\n0.625000 0.625000 0.625000 Na\n0.375000 0.375000 0.375000 Na\n0.875000 0.874999 0.875001 B\n0.125000 0.125000 0.125000 B\n0.108188 0.797270 0.797271 C\n0.797271 0.797270 0.797271 C\n0.797271 0.108187 0.797271 C\n0.202729 0.202729 0.202729 C\n0.202729 0.891812 0.202729 C\n0.202729 0.202729 0.891813 C\n0.797271 0.797270 0.108188 C\n0.891813 0.202729 0.202729 C\n0.740444 0.278667 0.740444 N\n0.259556 0.721332 0.259557 N\n0.259556 0.259556 0.259556 N\n0.278668 0.740443 0.740444 N\n0.740444 0.740443 0.740444 N\n0.721332 0.259556 0.259556 N\n0.740444 0.740443 0.278668 N\n0.259556 0.259556 0.721333 N\n",
"nsites": 20,
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"elements": [
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"density": 1.120531841684711,
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"volume": 408.62584319210475,
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"formula_full": "Na2 B2 C8 N8",
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"formula_anonymous": "ABC4D4",
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{
"id": "jvasp-117396",
"created_at": "2022-09-04T14:38:27.294923Z",
"updated_at": "2022-09-04T14:38:27.294943Z",
"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n6.528099 -0.008921 1.888233\n-0.130080 6.526809 1.888233\n-0.028826 -0.029366 5.278862\nZn Cu Si O\n2 2 4 12\ndirect\n0.763046 0.236954 0.749999 Zn\n0.236954 0.763046 0.249999 Zn\n0.895607 0.104393 0.249999 Cu\n0.104393 0.895607 0.749999 Cu\n0.386594 0.216171 0.243415 Si\n0.783829 0.613406 0.256584 Si\n0.216171 0.386594 0.743415 Si\n0.613406 0.783829 0.756584 Si\n0.790575 0.967661 0.634393 O\n0.032338 0.209424 0.865606 O\n0.137518 0.614930 0.626962 O\n0.385069 0.862482 0.873037 O\n0.862482 0.385070 0.373037 O\n0.677321 0.615816 0.011313 O\n0.322679 0.384183 0.988686 O\n0.615816 0.677321 0.511313 O\n0.209424 0.032339 0.365606 O\n0.384184 0.322679 0.488686 O\n0.614930 0.137518 0.126962 O\n0.967661 0.790576 0.134392 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.137717856773442,
"density_atomic": 0.08863726037934468,
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"formula_full": "Zn2 Cu2 Si4 O12",
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{
"id": "jvasp-54743",
"created_at": "2022-09-04T14:38:18.183467Z",
"updated_at": "2022-09-04T14:38:18.183491Z",
"structure_string": "Zn4 H8 O8\n1.0\n0.000000 4.825981 -0.017585\n8.580348 0.000000 0.000000\n0.000000 -0.018190 -5.104011\nZn H O\n4 8 8\ndirect\n0.676532 0.632901 0.642287 Zn\n0.823493 0.380215 0.142204 Zn\n0.176507 0.880215 0.857795 Zn\n0.323468 0.132901 0.357712 Zn\n0.289072 0.416674 0.360030 H\n0.210968 0.596450 0.860155 H\n0.710928 0.916674 0.639969 H\n0.789031 0.096450 0.139844 H\n0.994585 0.909337 0.328935 H\n0.005415 0.409337 0.671064 H\n0.494687 0.603820 0.171181 H\n0.505313 0.103820 0.828818 H\n0.362879 0.675381 0.885270 O\n0.568666 0.533098 0.311597 O\n0.931442 0.480032 0.811538 O\n0.068558 0.980032 0.188461 O\n0.431334 0.033098 0.688402 O\n0.862855 0.837753 0.614863 O\n0.637121 0.175381 0.114729 O\n0.137145 0.337753 0.385136 O\n",
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],
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"density_atomic": 0.09462856281863281,
"volume": 211.35267623510714,
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"formula_full": "Zn4 H8 O8",
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"formula_anonymous": "AB2C2",
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"spacegroup": 19
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{
"id": "jvasp-55691",
"created_at": "2022-09-04T14:38:10.489188Z",
"updated_at": "2022-09-04T14:38:10.489207Z",
"structure_string": "Na4 Mg4 H12\n1.0\n5.342049 0.000000 0.000000\n0.000000 5.429977 0.000000\n0.000000 0.000000 7.627233\nNa Mg H\n4 4 12\ndirect\n0.005798 0.031868 0.250000 Na\n0.494202 0.531869 0.250000 Na\n0.505798 0.468132 0.750000 Na\n0.994202 0.968132 0.750000 Na\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.795542 0.206017 0.543052 H\n0.417377 0.025945 0.750000 H\n0.704459 0.706017 0.956947 H\n0.704459 0.706017 0.543052 H\n0.295541 0.293984 0.043052 H\n0.295541 0.293984 0.456947 H\n0.582623 0.974055 0.250000 H\n0.795542 0.206017 0.956947 H\n0.082623 0.525946 0.750000 H\n0.204459 0.793984 0.043052 H\n0.917377 0.474055 0.250000 H\n0.204459 0.793984 0.456947 H\n",
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"volume": 221.24469750665867,
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"formula_full": "Na4 Mg4 H12",
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"spacegroup": 62
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{
"id": "jvasp-37537",
"created_at": "2022-09-04T14:38:09.651165Z",
"updated_at": "2022-09-04T14:38:09.651199Z",
"structure_string": "Sm4 Mg2 Ir2 O12\n1.0\n0.000000 5.403398 -0.007046\n5.754971 0.000000 0.000000\n0.000000 -5.361674 -7.758351\nSm Mg Ir O\n4 2 2 12\ndirect\n0.268923 0.430788 0.249166 Sm\n0.731079 0.930787 0.250834 Sm\n0.268923 0.069212 0.749166 Sm\n0.731079 0.569212 0.750834 Sm\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500001 0.500000 0.000000 Ir\n0.500001 0.000000 0.500000 Ir\n0.145111 0.465814 0.751240 O\n0.854891 0.965814 0.748760 O\n0.365306 0.300121 0.553940 O\n0.246885 0.801976 0.553428 O\n0.753117 0.198024 0.446573 O\n0.365306 0.199879 0.053940 O\n0.145111 0.034186 0.251240 O\n0.854890 0.534186 0.248760 O\n0.634696 0.800121 0.946061 O\n0.246884 0.698023 0.053428 O\n0.634695 0.699878 0.446061 O\n0.753117 0.301976 0.946573 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Sm4 Mg2 Ir2 O12",
"formula_reduced": "Sm2MgIrO6",
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},
{
"id": "jvasp-27717",
"created_at": "2022-09-04T14:38:16.366825Z",
"updated_at": "2022-09-04T14:38:16.366860Z",
"structure_string": "Mg2 Fe2 Ge4 O12\n1.0\n5.091518 -0.248802 0.869760\n0.986275 6.539438 0.651797\n-0.355296 0.004608 6.635930\nMg Fe Ge O\n2 2 4 12\ndirect\n0.750000 0.272324 0.727677 Mg\n0.250001 0.727677 0.272324 Mg\n0.750001 0.918898 0.081102 Fe\n0.249999 0.081103 0.918898 Fe\n0.787609 0.402282 0.204263 Ge\n0.712392 0.795738 0.597719 Ge\n0.212391 0.597719 0.795737 Ge\n0.287609 0.204263 0.402281 Ge\n0.636136 0.975699 0.783401 O\n0.863865 0.216600 0.024302 O\n0.613710 0.634498 0.137785 O\n0.886292 0.862216 0.365502 O\n0.386291 0.365503 0.862215 O\n0.897263 0.565922 0.706426 O\n0.102738 0.434079 0.293575 O\n0.397263 0.706426 0.565921 O\n0.136135 0.783401 0.975698 O\n0.602738 0.293575 0.434079 O\n0.113709 0.137785 0.634498 O\n0.363865 0.024302 0.216599 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.751900884388879,
"density_atomic": 0.08903007348882234,
"volume": 224.64319320719179,
"volume_molar": 6.764164651347924,
"formula_full": "Mg2 Fe2 Ge4 O12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-55702",
"created_at": "2022-09-04T14:38:09.751988Z",
"updated_at": "2022-09-04T14:38:09.752008Z",
"structure_string": "Tc2 H8 N2 O8\n1.0\n5.577592 -0.000004 -2.228232\n-0.890169 5.506098 -2.228236\n-0.244490 -0.287187 7.482889\nTc H N O\n2 8 2 8\ndirect\n0.125000 0.375000 0.250000 Tc\n0.875000 0.625000 0.750000 Tc\n0.279558 0.207365 0.650712 H\n0.720442 0.792635 0.349288 H\n0.707365 0.871155 0.150712 H\n0.556652 0.220442 0.849288 H\n0.371154 0.943347 0.650712 H\n0.443347 0.779558 0.150712 H\n0.628845 0.056653 0.349288 H\n0.292635 0.128845 0.849288 H\n0.625000 0.875001 0.250000 N\n0.375000 0.125000 0.750000 N\n0.843150 0.416787 0.090272 O\n0.916786 0.747123 0.590272 O\n0.156850 0.583214 0.909727 O\n0.326514 0.656850 0.409728 O\n0.083214 0.252878 0.409728 O\n0.247122 0.173486 0.090272 O\n0.673486 0.343150 0.590272 O\n0.752877 0.826514 0.909728 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "H-N-O-Tc",
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"density_atomic": 0.08982031573050454,
"volume": 222.66677463044869,
"volume_molar": 6.704653296998795,
"formula_full": "Tc2 H8 N2 O8",
"formula_reduced": "TcH4NO4",
"formula_anonymous": "ABC4D4",
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"spacegroup": 88
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{
"id": "jvasp-55692",
"created_at": "2022-09-04T14:38:10.412568Z",
"updated_at": "2022-09-04T14:38:10.412606Z",
"structure_string": "K4 Li2 Al2 H12\n1.0\n5.330199 0.000944 7.991785\n2.421303 4.748507 7.991785\n0.001541 0.000944 9.606230\nK Li Al H\n4 2 2 12\ndirect\n0.714264 0.714263 0.714264 K\n0.872789 0.872789 0.872789 K\n0.127211 0.127210 0.127211 K\n0.285736 0.285736 0.285736 K\n0.592941 0.592940 0.592941 Li\n0.407059 0.407059 0.407059 Li\n0.500000 0.499999 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.830823 0.393727 0.393727 H\n0.169177 0.606272 0.606272 H\n0.189779 0.189778 0.732799 H\n0.393727 0.830822 0.393727 H\n0.393728 0.393727 0.830822 H\n0.810222 0.267200 0.810222 H\n0.810221 0.810221 0.267201 H\n0.267201 0.810221 0.810222 H\n0.732799 0.189778 0.189778 H\n0.189778 0.732799 0.189778 H\n0.606273 0.169177 0.606273 H\n0.606272 0.606272 0.169177 H\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Al-H-K-Li",
"density": 1.6147448025977373,
"density_atomic": 0.08229233809444365,
"volume": 243.03599172315157,
"volume_molar": 7.317984759515069,
"formula_full": "K4 Li2 Al2 H12",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 166
}
]
}