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{
"id": "oqmd-25453",
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"structure_string": "Ga4 Hg11 As4 Br16\n1.0\n0.000000 -7.874012 0.000000\n-6.886395 3.937007 0.020637\n3.540233 0.000000 -22.913204\nAs Br Ga Hg\n4 16 4 11\ndirect\n0.057305 0.114610 0.232251 As\n0.414637 0.829275 0.329259 As\n0.585362 0.170725 0.670741 As\n0.942695 0.885391 0.767750 As\n0.336207 0.672414 0.009337 Br\n0.049783 0.583772 0.150692 Br\n0.533989 0.583772 0.150692 Br\n0.532013 0.064028 0.150886 Br\n0.738003 0.476006 0.281546 Br\n0.433418 0.359491 0.414472 Br\n0.926074 0.359491 0.414472 Br\n0.927975 0.855952 0.420995 Br\n0.072024 0.144048 0.579005 Br\n0.073928 0.640510 0.585528 Br\n0.566582 0.640510 0.585528 Br\n0.261997 0.523993 0.718454 Br\n0.467986 0.935972 0.849114 Br\n0.466012 0.416228 0.849308 Br\n0.950216 0.416228 0.849308 Br\n0.663792 0.327586 0.990662 Br\n0.361590 0.723180 0.110923 Ga\n0.758235 0.516471 0.385157 Ga\n0.241764 0.483529 0.614843 Ga\n0.638409 0.276820 0.889077 Ga\n0.000000 0.000000 0.000000 Hg\n0.031716 0.063431 0.117061 Hg\n0.234852 0.967353 0.278584 Hg\n0.732501 0.967353 0.278584 Hg\n0.234076 0.468153 0.283491 Hg\n0.473509 0.947017 0.442161 Hg\n0.526491 0.052983 0.557839 Hg\n0.765923 0.531847 0.716509 Hg\n0.267499 0.032647 0.721415 Hg\n0.765149 0.032647 0.721415 Hg\n0.968283 0.936568 0.882939 Hg\n",
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{
"id": "oqmd-22774",
"created_at": "2022-09-04T15:17:43.204109Z",
"updated_at": "2022-09-04T15:17:43.204128Z",
"structure_string": "Cs6 Mo4 I18\n1.0\n8.378724 -0.000000 0.000000\n-4.189362 7.257595 0.000000\n0.000000 0.000000 20.420270\nCs I Mo\n6 18 4\ndirect\n0.333332 0.666663 0.063593 Cs\n0.000000 0.000000 0.250000 Cs\n0.333332 0.666663 0.436407 Cs\n0.666670 0.333338 0.563593 Cs\n0.000000 0.000000 0.750000 Cs\n0.666670 0.333338 0.936407 Cs\n0.353257 0.176623 0.095890 I\n0.823367 0.176623 0.095890 I\n0.823367 0.646735 0.095893 I\n0.503230 0.006458 0.250000 I\n0.503335 0.496725 0.250000 I\n0.993390 0.496725 0.250000 I\n0.823367 0.646735 0.404107 I\n0.353257 0.176623 0.404110 I\n0.823367 0.176623 0.404110 I\n0.176634 0.823377 0.595890 I\n0.646744 0.823377 0.595890 I\n0.176632 0.353264 0.595893 I\n0.006609 0.503274 0.750000 I\n0.496665 0.503274 0.750000 I\n0.496771 0.993541 0.750000 I\n0.176632 0.353264 0.904107 I\n0.176634 0.823377 0.904110 I\n0.646744 0.823377 0.904110 I\n0.666776 0.333550 0.177414 Mo\n0.666776 0.333550 0.322585 Mo\n0.333226 0.666452 0.677415 Mo\n0.333226 0.666452 0.822585 Mo\n",
"nsites": 28,
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{
"id": "oqmd-1340912",
"created_at": "2022-09-04T15:46:31.853738Z",
"updated_at": "2022-09-04T15:46:31.853755Z",
"structure_string": "Ca24 Sb16\n1.0\n-6.144078 6.144078 8.222971\n6.144078 -6.144078 8.222971\n6.144078 6.144078 -8.222971\nCa Sb\n24 16\ndirect\n0.783241 0.058194 0.129892 Ca\n0.558194 0.283241 0.129892 Ca\n0.071698 0.346651 0.129892 Ca\n0.846651 0.571698 0.129892 Ca\n0.330980 0.830980 0.161959 Ca\n0.346651 0.216759 0.274953 Ca\n0.428302 0.558194 0.274953 Ca\n0.716759 0.846651 0.274953 Ca\n0.058194 0.928302 0.274953 Ca\n0.634527 0.134527 0.500000 Ca\n0.169020 0.330980 0.500000 Ca\n0.865473 0.365473 0.500000 Ca\n0.134527 0.634527 0.500000 Ca\n0.830980 0.669020 0.500000 Ca\n0.365473 0.865473 0.500000 Ca\n0.941806 0.071698 0.725047 Ca\n0.283241 0.153349 0.725047 Ca\n0.571698 0.441806 0.725047 Ca\n0.653349 0.783241 0.725047 Ca\n0.669020 0.169020 0.838041 Ca\n0.153349 0.428302 0.870108 Ca\n0.928302 0.653349 0.870108 Ca\n0.441806 0.716759 0.870108 Ca\n0.216759 0.941806 0.870108 Ca\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.000000 Sb\n0.500000 0.500000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.521866 0.021866 0.169248 Sb\n0.147381 0.647381 0.169248 Sb\n0.869198 0.369198 0.238395 Sb\n0.369198 0.130802 0.500000 Sb\n0.978134 0.147381 0.500000 Sb\n0.647381 0.478134 0.500000 Sb\n0.352619 0.521866 0.500000 Sb\n0.021866 0.852619 0.500000 Sb\n0.630802 0.869198 0.500000 Sb\n0.130802 0.630802 0.761605 Sb\n0.852619 0.352619 0.830752 Sb\n0.478134 0.978134 0.830752 Sb\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ca-Sb",
"density": 3.8917476444765735,
"density_atomic": 0.03221497512815744,
"volume": 1241.6585715454446,
"volume_molar": 18.693606734267995,
"formula_full": "Ca24 Sb16",
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"formula_anonymous": "A2B3",
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"spacegroup": 140
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{
"id": "oqmd-105220",
"created_at": "2022-09-04T15:52:18.740850Z",
"updated_at": "2022-09-04T15:52:18.740878Z",
"structure_string": "Sb8 H48 C16 I8\n1.0\n6.810528 0.000000 0.000000\n0.000000 10.878140 0.000000\n0.000000 0.000000 16.759681\nC H I Sb\n16 48 8 8\ndirect\n0.480669 0.286626 0.087810 C\n0.019331 0.786626 0.087810 C\n0.069674 0.427894 0.095887 C\n0.430326 0.927894 0.095887 C\n0.569674 0.427894 0.404113 C\n0.930326 0.927894 0.404113 C\n0.980669 0.286626 0.412190 C\n0.519331 0.786626 0.412190 C\n0.480669 0.213374 0.587810 C\n0.019331 0.713374 0.587810 C\n0.069674 0.072106 0.595887 C\n0.430326 0.572106 0.595887 C\n0.569674 0.072106 0.904113 C\n0.930326 0.572106 0.904113 C\n0.980669 0.213374 0.912190 C\n0.519331 0.713374 0.912190 C\n0.488876 0.348544 0.036233 H\n0.011124 0.848544 0.036233 H\n0.141660 0.476563 0.046654 H\n0.358340 0.976563 0.046654 H\n0.413785 0.199031 0.070293 H\n0.086215 0.699031 0.070293 H\n0.993429 0.346317 0.073049 H\n0.506571 0.846317 0.073049 H\n0.627297 0.270122 0.112615 H\n0.872703 0.770122 0.112615 H\n0.965815 0.488119 0.127022 H\n0.534185 0.988119 0.127022 H\n0.465815 0.488119 0.372978 H\n0.034185 0.988119 0.372978 H\n0.127297 0.270122 0.387385 H\n0.372703 0.770122 0.387385 H\n0.493429 0.346317 0.426951 H\n0.006571 0.846317 0.426951 H\n0.913785 0.199031 0.429707 H\n0.586215 0.699031 0.429707 H\n0.641660 0.476563 0.453346 H\n0.858340 0.976563 0.453346 H\n0.988876 0.348544 0.463767 H\n0.511124 0.848544 0.463767 H\n0.488876 0.151456 0.536233 H\n0.011124 0.651456 0.536233 H\n0.141660 0.023437 0.546654 H\n0.358340 0.523437 0.546654 H\n0.413785 0.300969 0.570293 H\n0.086215 0.800969 0.570293 H\n0.993429 0.153683 0.573049 H\n0.506571 0.653683 0.573049 H\n0.627297 0.229878 0.612615 H\n0.872703 0.729878 0.612615 H\n0.965815 0.011881 0.627022 H\n0.534185 0.511881 0.627022 H\n0.465815 0.011881 0.872978 H\n0.034185 0.511881 0.872978 H\n0.127297 0.229878 0.887385 H\n0.372703 0.729878 0.887385 H\n0.493429 0.153683 0.926951 H\n0.006571 0.653683 0.926951 H\n0.913785 0.300969 0.929707 H\n0.586215 0.800969 0.929707 H\n0.641660 0.023437 0.953346 H\n0.858340 0.523437 0.953346 H\n0.988876 0.151456 0.963767 H\n0.511124 0.651456 0.963767 H\n0.003224 0.097205 0.169603 I\n0.496776 0.597205 0.169603 I\n0.503224 0.097205 0.330397 I\n0.996776 0.597205 0.330397 I\n0.003224 0.402795 0.669603 I\n0.496776 0.902795 0.669603 I\n0.503224 0.402795 0.830397 I\n0.996776 0.902795 0.830397 I\n0.293131 0.366149 0.179518 Sb\n0.206869 0.866149 0.179518 Sb\n0.793131 0.366149 0.320482 Sb\n0.706869 0.866149 0.320482 Sb\n0.293131 0.133851 0.679518 Sb\n0.206869 0.633851 0.679518 Sb\n0.793131 0.133851 0.820482 Sb\n0.706869 0.633851 0.820482 Sb\n",
"nsites": 80,
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"elements": [
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"volume": 1241.6556660959577,
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"formula_full": "Sb8 H48 C16 I8",
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{
"id": "oqmd-1339315",
"created_at": "2022-09-04T15:46:05.011269Z",
"updated_at": "2022-09-04T15:46:05.011291Z",
"structure_string": "Na20 Li35\n1.0\n14.233332 -2.847374 0.000000\n14.233332 2.847374 0.000000\n-3.444407 0.000000 15.313967\nLi Na\n35 20\ndirect\n0.670403 0.670403 0.036437 Li\n0.649569 0.137975 0.100794 Li\n0.137975 0.649569 0.100794 Li\n0.313146 0.313146 0.140001 Li\n0.984909 0.478383 0.174665 Li\n0.478383 0.984909 0.174665 Li\n0.481055 0.481055 0.177589 Li\n0.649389 0.649389 0.212357 Li\n0.819665 0.318357 0.245905 Li\n0.318357 0.819665 0.245905 Li\n0.402343 0.402343 0.265294 Li\n0.741098 0.741098 0.336068 Li\n0.077878 0.077878 0.405995 Li\n0.658746 0.166342 0.428518 Li\n0.166342 0.658746 0.428518 Li\n0.832378 0.832378 0.464511 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.167622 0.167622 0.535489 Li\n0.833658 0.341254 0.571482 Li\n0.341254 0.833658 0.571482 Li\n0.922122 0.922122 0.594005 Li\n0.258903 0.258903 0.663932 Li\n0.597658 0.597658 0.734706 Li\n0.681643 0.180335 0.754095 Li\n0.180335 0.681643 0.754095 Li\n0.350611 0.350611 0.787643 Li\n0.518946 0.518946 0.822411 Li\n0.521617 0.015091 0.825335 Li\n0.015091 0.521617 0.825335 Li\n0.686854 0.686854 0.859999 Li\n0.862026 0.350431 0.899207 Li\n0.350431 0.862026 0.899207 Li\n0.329597 0.329597 0.963563 Li\n0.785622 0.785622 0.026206 Na\n0.558044 0.558044 0.046283 Na\n0.993712 0.993712 0.094062 Na\n0.124385 0.124385 0.099061 Na\n0.839523 0.839523 0.252272 Na\n0.965102 0.965102 0.285230 Na\n0.177794 0.177794 0.324393 Na\n0.303881 0.303881 0.351960 Na\n0.515493 0.515493 0.396005 Na\n0.641686 0.641686 0.422638 Na\n0.358314 0.358314 0.577362 Na\n0.484507 0.484507 0.603995 Na\n0.696119 0.696119 0.648040 Na\n0.822207 0.822207 0.675607 Na\n0.034898 0.034898 0.714770 Na\n0.160476 0.160476 0.747727 Na\n0.875616 0.875616 0.900940 Na\n0.006288 0.006288 0.905938 Na\n0.441956 0.441956 0.953717 Na\n0.214379 0.214379 0.973794 Na\n",
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{
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"created_at": "2022-09-04T15:30:54.502566Z",
"updated_at": "2022-09-04T15:30:54.502592Z",
"structure_string": "Eu8 Ag12 Hg12 O48\n1.0\n6.770218 6.770218 6.770218\n-6.770218 6.770218 -6.770218\n-6.770218 -6.770218 6.770218\nAg Eu Hg O\n12 8 12 48\ndirect\n0.375000 0.250000 0.125000 Ag\n0.250000 0.875001 0.125000 Ag\n0.875001 0.125000 0.250000 Ag\n0.375000 0.625001 0.250000 Ag\n0.750000 0.625000 0.375000 Ag\n0.125000 0.750000 0.375000 Ag\n0.875000 0.250000 0.625000 Ag\n0.250000 0.375000 0.625001 Ag\n0.125000 0.874999 0.749999 Ag\n0.625000 0.375000 0.750000 Ag\n0.749999 0.125000 0.874999 Ag\n0.625001 0.750000 0.875001 Ag\n0.000000 0.000000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.500000 0.500000 0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.500000 Eu\n0.874999 0.749999 0.125000 Hg\n0.750000 0.375000 0.125000 Hg\n0.125000 0.375000 0.250000 Hg\n0.625000 0.875000 0.250000 Hg\n0.250000 0.125000 0.375000 Hg\n0.625001 0.250000 0.375000 Hg\n0.375000 0.750000 0.625000 Hg\n0.750000 0.875001 0.625001 Hg\n0.375000 0.125000 0.750000 Hg\n0.875001 0.625001 0.750000 Hg\n0.250000 0.625000 0.875000 Hg\n0.125000 0.250000 0.875001 Hg\n0.711952 0.163066 0.038410 O\n0.826460 0.875345 0.038411 O\n0.336933 0.375344 0.048885 O\n0.211951 0.673542 0.048885 O\n0.951115 0.163067 0.124656 O\n0.673541 0.961590 0.124657 O\n0.211951 0.038411 0.163066 O\n0.451116 0.124657 0.163067 O\n0.624655 0.461589 0.173540 O\n0.048885 0.711952 0.173541 O\n0.538411 0.663067 0.211951 O\n0.173542 0.548886 0.211952 O\n0.451115 0.826459 0.288048 O\n0.336934 0.461591 0.288049 O\n0.538411 0.375344 0.326459 O\n0.288048 0.951115 0.326460 O\n0.875344 0.548885 0.336933 O\n0.961590 0.788048 0.336934 O\n0.836934 0.048885 0.375343 O\n0.038411 0.326459 0.375344 O\n0.326459 0.788048 0.451115 O\n0.624657 0.663067 0.451116 O\n0.836933 0.288048 0.461589 O\n0.124657 0.173542 0.461591 O\n0.163066 0.711951 0.538411 O\n0.875344 0.826459 0.538411 O\n0.673540 0.211951 0.548885 O\n0.375344 0.336934 0.548886 O\n0.961589 0.673540 0.624655 O\n0.163067 0.951116 0.624656 O\n0.124656 0.451115 0.663067 O\n0.038410 0.211951 0.663067 O\n0.711952 0.048885 0.673541 O\n0.461591 0.624657 0.673542 O\n0.548885 0.173540 0.711951 O\n0.663067 0.538411 0.711952 O\n0.461589 0.336933 0.788048 O\n0.826459 0.451116 0.788049 O\n0.951116 0.288049 0.826459 O\n0.375344 0.538411 0.826459 O\n0.788048 0.961589 0.836933 O\n0.548886 0.875344 0.836934 O\n0.326458 0.038410 0.875344 O\n0.048885 0.836934 0.875345 O\n0.663067 0.624655 0.951115 O\n0.788048 0.326459 0.951116 O\n0.173541 0.124656 0.961589 O\n0.288049 0.836933 0.961590 O\n",
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{
"id": "oqmd-1288394",
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"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"O",
"S",
"Tl"
],
"chemical_system": "Ca-O-S-Tl",
"density": 4.161150465728708,
"density_atomic": 0.061268211427814676,
"volume": 1240.447504976412,
"volume_molar": 9.829144053103622,
"formula_full": "Ca8 Tl8 S12 O48",
"formula_reduced": "Ca2Tl2(SO4)3",
"formula_anonymous": "A2B2C3D12",
"formation_energy": -2.18053437697816,
"spacegroup": 198
}
]
}