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{
"id": "jvasp-52267",
"created_at": "2022-09-04T14:38:09.004340Z",
"updated_at": "2022-09-04T14:38:09.004361Z",
"structure_string": "Li2 Cu2 F8\n1.0\n0.000000 5.557526 -0.021841\n4.719298 0.000000 0.000000\n0.000000 -2.818644 -5.058091\nLi Cu F\n2 2 8\ndirect\n0.500001 0.000000 0.500000 Li\n0.500000 0.500000 -0.000000 Li\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.152672 0.711497 0.799161 F\n0.152672 0.788503 0.299161 F\n0.322875 0.307678 0.640942 F\n0.677127 0.807678 0.859057 F\n0.322874 0.192322 0.140943 F\n0.677126 0.692322 0.359057 F\n0.847329 0.211497 0.700839 F\n0.847329 0.288503 0.200839 F\n",
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{
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"updated_at": "2022-09-04T14:38:09.114310Z",
"structure_string": "Mg4 Cl8 O4\n1.0\n7.501112 0.000000 -0.773037\n0.000000 5.527039 0.000000\n-1.270631 0.000000 7.697483\nMg Cl O\n4 8 4\ndirect\n0.163552 0.741652 0.830138 Mg\n0.163552 0.758349 0.330138 Mg\n0.836448 0.241652 0.669861 Mg\n0.836448 0.258349 0.169862 Mg\n0.192153 0.284377 0.959047 Cl\n0.192153 0.215623 0.459048 Cl\n0.357898 0.768377 0.630914 Cl\n0.357898 0.731623 0.130914 Cl\n0.642102 0.268377 0.869085 Cl\n0.642102 0.231623 0.369085 Cl\n0.807847 0.784377 0.540952 Cl\n0.807847 0.715623 0.040953 Cl\n0.940894 0.576551 0.679466 O\n0.940894 0.923449 0.179466 O\n0.059105 0.076551 0.820533 O\n0.059105 0.423449 0.320533 O\n",
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{
"id": "jvasp-45926",
"created_at": "2022-09-04T14:38:09.216452Z",
"updated_at": "2022-09-04T14:38:09.216474Z",
"structure_string": "Cr4 O4 F4\n1.0\n0.000000 5.070669 -0.004055\n4.513224 0.000000 0.000000\n0.000000 -0.134663 -5.535599\nCr O F\n4 4 4\ndirect\n0.273721 0.479723 0.649431 Cr\n0.273721 0.020276 0.149431 Cr\n0.726280 0.979723 0.850568 Cr\n0.726280 0.520276 0.350568 Cr\n0.426320 0.227830 0.887540 O\n0.426320 0.272169 0.387540 O\n0.573681 0.727830 0.612459 O\n0.573681 0.772169 0.112459 O\n0.080154 0.756503 0.887289 F\n0.080153 0.743496 0.387289 F\n0.919848 0.256503 0.612710 F\n0.919847 0.243497 0.112710 F\n",
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"density_atomic": 0.09472312652425803,
"volume": 126.68500756176867,
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{
"id": "jvasp-47240",
"created_at": "2022-09-04T14:38:09.256175Z",
"updated_at": "2022-09-04T14:38:09.256206Z",
"structure_string": "Li4 V4 F16\n1.0\n0.000000 7.251101 -0.021095\n4.971560 0.000000 0.000000\n0.000000 -1.556457 -7.297494\nLi V F\n4 4 16\ndirect\n0.337979 0.250876 0.641419 Li\n0.837979 0.249124 0.641419 Li\n0.162020 0.750876 0.358580 Li\n0.662020 0.749123 0.358580 Li\n0.182992 0.745774 0.816657 V\n0.682992 0.754226 0.816657 V\n0.317007 0.245774 0.183342 V\n0.817007 0.254226 0.183342 V\n0.566162 0.411901 0.188167 F\n0.917644 0.573394 0.305157 F\n0.066162 0.088099 0.188167 F\n0.417644 0.926606 0.305158 F\n0.806370 0.079266 0.409258 F\n0.306370 0.420734 0.409258 F\n0.693630 0.579266 0.590741 F\n0.082356 0.426606 0.694841 F\n0.582356 0.073394 0.694841 F\n0.933837 0.911901 0.811832 F\n0.194702 0.566991 0.053868 F\n0.433838 0.588099 0.811832 F\n0.805298 0.433009 0.946131 F\n0.305298 0.066991 0.946131 F\n0.193630 0.920734 0.590741 F\n0.694702 0.933009 0.053868 F\n",
"nsites": 24,
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"formula_full": "Li4 V4 F16",
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{
"id": "jvasp-12044",
"created_at": "2022-09-04T14:38:09.297638Z",
"updated_at": "2022-09-04T14:38:09.297648Z",
"structure_string": "Cr4 H4 O8\n1.0\n2.557479 -0.000030 4.075318\n-0.029903 6.030124 18.282447\n-0.014930 -0.000027 9.141231\nCr H O\n4 4 8\ndirect\n0.011738 0.000209 0.992496 Cr\n0.011737 0.249790 0.993333 Cr\n0.988264 0.500209 0.006668 Cr\n0.988264 0.749790 0.007506 Cr\n0.489947 0.250666 0.484882 H\n0.510054 0.499333 0.515120 H\n0.510057 0.750664 0.512458 H\n0.489946 0.999334 0.487545 H\n0.596926 0.001276 0.590691 O\n0.410812 0.251776 0.403657 O\n0.596928 0.248715 0.595814 O\n0.403074 0.501284 0.404188 O\n0.589190 0.498223 0.596345 O\n0.403075 0.748723 0.409311 O\n0.589191 0.751768 0.589255 O\n0.410811 0.998231 0.410747 O\n",
"nsites": 16,
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"volume": 141.34345760710738,
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"formula_full": "Cr4 H4 O8",
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"spacegroup": 14
},
{
"id": "jvasp-46396",
"created_at": "2022-09-04T14:38:09.530023Z",
"updated_at": "2022-09-04T14:38:09.530039Z",
"structure_string": "Na4 Mn4 O6\n1.0\n0.000000 5.691439 0.056448\n6.299065 0.000000 0.000000\n0.000000 -2.691217 -5.527442\nNa Mn O\n4 4 6\ndirect\n0.064780 0.362670 0.758451 Na\n0.564780 0.137330 0.758451 Na\n0.435219 0.862670 0.241549 Na\n0.935219 0.637331 0.241548 Na\n0.480320 0.621182 0.697986 Mn\n0.019679 0.121182 0.302013 Mn\n0.980320 0.878819 0.697986 Mn\n0.519679 0.378818 0.302013 Mn\n0.500000 0.500000 -0.000000 O\n0.000000 0.000000 0.000000 O\n0.241668 0.879108 0.552817 O\n0.258331 0.379108 0.447182 O\n0.741668 0.620893 0.552817 O\n0.758331 0.120893 0.447182 O\n",
"nsites": 14,
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"density_atomic": 0.07099175688888183,
"volume": 197.20599423836163,
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"formula_full": "Na4 Mn4 O6",
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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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],
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{
"id": "jvasp-9096",
"created_at": "2022-09-04T14:38:09.671617Z",
"updated_at": "2022-09-04T14:38:09.671635Z",
"structure_string": "K8 Sb8\n1.0\n0.000000 7.172029 0.004235\n6.985208 0.000000 0.000000\n0.000000 -5.657418 -12.135283\nK Sb\n8 8\ndirect\n0.222209 0.598943 0.330831 K\n0.777790 0.098943 0.169168 K\n0.777790 0.401057 0.669168 K\n0.222209 0.901057 0.830831 K\n0.239861 0.332430 0.033970 K\n0.760138 0.832430 0.466030 K\n0.760138 0.667570 0.966030 K\n0.239861 0.167570 0.533969 K\n0.318226 0.099161 0.288032 Sb\n0.681774 0.599161 0.211968 Sb\n0.681774 0.900840 0.711968 Sb\n0.318226 0.400839 0.788032 Sb\n0.314305 0.831999 0.119526 Sb\n0.685694 0.331999 0.380474 Sb\n0.685694 0.168001 0.880473 Sb\n0.314305 0.668001 0.619526 Sb\n",
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{
"id": "jvasp-9835",
"created_at": "2022-09-04T14:38:09.812070Z",
"updated_at": "2022-09-04T14:38:09.812096Z",
"structure_string": "Cr2 W2 O12\n1.0\n0.000000 4.986085 -0.005069\n5.166559 0.000000 0.000000\n0.000000 -4.976142 -7.171670\nCr W O\n2 2 12\ndirect\n0.500000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.500000 W\n0.000000 0.500000 0.000000 W\n0.743360 0.305287 0.447799 O\n0.256640 0.805287 0.052201 O\n0.256640 0.694713 0.552201 O\n0.743360 0.194713 0.947799 O\n0.361779 0.208646 0.551280 O\n0.638221 0.708646 0.948721 O\n0.638220 0.791354 0.448721 O\n0.361779 0.291354 0.051279 O\n0.155522 0.480892 0.257193 O\n0.844478 0.980892 0.242808 O\n0.155522 0.019108 0.757193 O\n0.844478 0.519108 0.742808 O\n",
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"volume": 184.8790120376883,
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"spacegroup": 14
},
{
"id": "jvasp-54745",
"created_at": "2022-09-04T14:38:09.885950Z",
"updated_at": "2022-09-04T14:38:09.885972Z",
"structure_string": "Ba4 H8 O16\n1.0\n0.000000 4.167832 -0.023458\n9.465524 0.000000 0.000000\n0.000000 -1.233726 -8.265963\nBa H O\n4 8 16\ndirect\n0.355513 0.304155 0.376849 Ba\n0.644486 0.804155 0.123151 Ba\n0.644486 0.695845 0.623151 Ba\n0.355513 0.195845 0.876848 Ba\n0.232179 0.563144 0.872696 H\n0.767819 0.063145 0.627304 H\n0.232179 0.936855 0.372696 H\n0.767820 0.436855 0.127304 H\n0.938370 0.387531 0.657977 H\n0.938371 0.112469 0.157978 H\n0.061628 0.612469 0.342022 H\n0.061628 0.887531 0.842022 H\n0.064597 0.809903 0.430336 O\n0.639477 0.510162 0.188657 O\n0.360523 0.010162 0.311343 O\n0.064597 0.690096 0.930336 O\n0.935401 0.190096 0.569664 O\n0.935402 0.309904 0.069664 O\n0.214545 0.797227 0.831394 O\n0.169868 0.004206 0.145381 O\n0.785454 0.202772 0.168606 O\n0.214546 0.702772 0.331394 O\n0.830131 -0.004206 0.854619 O\n0.169867 0.495793 0.645381 O\n0.639476 0.989837 0.688657 O\n0.830132 0.504206 0.354619 O\n0.785453 0.297228 0.668606 O\n0.360522 0.489838 0.811343 O\n",
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"volume": 326.3720801042263,
"volume_molar": 7.019495023291594,
"formula_full": "Ba4 H8 O16",
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"spacegroup": 14
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{
"id": "jvasp-4453",
"created_at": "2022-09-04T14:38:09.989156Z",
"updated_at": "2022-09-04T14:38:09.989190Z",
"structure_string": "Li8 Tb4 F24\n1.0\n0.000000 7.863173 -0.010134\n4.320792 0.000000 0.000000\n0.000000 -3.042057 -11.672277\nTb Li F\n4 8 24\ndirect\n0.250870 0.535284 0.999444 Tb\n0.250871 0.964715 0.499444 Tb\n0.749129 0.464715 0.000555 Tb\n0.749129 0.035285 0.500556 Tb\n0.945358 0.971571 0.821819 Li\n0.945358 0.528428 0.321819 Li\n0.054641 0.028428 0.178181 Li\n0.054641 0.471572 0.678181 Li\n0.619981 0.446928 0.695942 Li\n0.619981 0.053072 0.195942 Li\n0.380018 0.553071 0.304058 Li\n0.380018 0.946928 0.804058 Li\n0.022153 0.754610 0.557630 F\n0.699659 0.949489 0.053967 F\n0.300340 0.449490 0.446033 F\n0.391207 0.837613 0.164495 F\n0.608793 0.337613 0.335505 F\n0.608793 0.162387 0.835505 F\n0.391206 0.662386 0.664495 F\n0.022154 0.745389 0.057630 F\n0.300340 0.050510 0.946033 F\n0.977846 0.254610 0.942370 F\n0.109701 0.838385 0.316946 F\n0.534834 0.423592 0.105121 F\n0.890298 0.161615 0.683054 F\n0.109701 0.661614 0.816946 F\n0.890298 0.338385 0.183054 F\n0.534834 0.076407 0.605121 F\n0.699659 0.550510 0.553967 F\n0.465165 0.923592 0.394879 F\n0.757588 0.713305 0.827388 F\n0.757588 0.786695 0.327388 F\n0.242411 0.286695 0.172612 F\n0.465165 0.576407 0.894879 F\n0.977846 0.245389 0.442370 F\n0.242411 0.213305 0.672612 F\n",
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],
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},
{
"id": "jvasp-42928",
"created_at": "2022-09-04T14:38:10.037966Z",
"updated_at": "2022-09-04T14:38:10.037999Z",
"structure_string": "Mn6 O4 F8\n1.0\n0.000000 4.702691 0.018705\n4.643922 0.000000 0.000000\n0.000000 -4.577506 -9.577620\nMn O F\n6 4 8\ndirect\n0.137930 0.027645 0.175086 Mn\n0.500000 0.000000 0.500000 Mn\n0.862070 0.972355 0.824915 Mn\n0.500000 0.500000 0.000000 Mn\n0.862070 0.527644 0.324915 Mn\n0.137929 0.472355 0.675086 Mn\n0.145859 0.832296 0.335388 O\n0.854141 0.332296 0.164613 O\n0.854141 0.167704 0.664613 O\n0.145858 0.667704 0.835388 O\n0.445374 0.763399 0.661837 F\n0.554625 0.236601 0.338163 F\n0.197720 0.201709 0.012096 F\n0.445375 0.736600 0.161837 F\n0.802280 0.701709 0.487905 F\n0.197719 0.298291 0.512096 F\n0.554625 0.263399 0.838163 F\n0.802280 0.798291 0.987905 F\n",
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"formula_full": "Mn6 O4 F8",
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}
]
}