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{
"id": "jvasp-64584",
"created_at": "2022-09-04T14:35:41.603769Z",
"updated_at": "2022-09-04T14:35:41.603796Z",
"structure_string": "Ba4 Na1 Ge1\n1.0\n0.000000 5.104615 5.104615\n5.104615 -0.000000 5.104615\n5.104615 5.104615 0.000000\nBa Na Ge\n4 1 1\ndirect\n0.131019 0.622995 0.622995 Ba\n0.622995 0.622995 0.622995 Ba\n0.622995 0.131019 0.622995 Ba\n0.622995 0.622995 0.131019 Ba\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Ge\n",
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{
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"structure_string": "Li4 Mn3 V3 Cr2 O16\n1.0\n5.705991 0.019026 -0.044594\n2.836196 4.972569 -0.036857\n0.073896 0.014813 9.392569\nLi Mn V Cr O\n4 3 3 2 16\ndirect\n0.664835 0.670313 0.892613 Li\n0.000409 0.999437 0.993517 Li\n0.997484 0.004924 0.497096 Li\n0.330913 0.338179 0.395187 Li\n0.833755 0.332587 0.212831 Mn\n0.655934 0.177053 0.713261 Mn\n0.166949 0.177043 0.713264 Mn\n0.349572 0.829332 0.214174 V\n0.176367 0.647190 0.712425 V\n0.821192 0.829345 0.214149 V\n0.665662 0.668641 0.490273 Cr\n0.331083 0.337915 0.987960 Cr\n0.169066 0.661992 0.102300 O\n0.663699 0.161285 0.098161 O\n0.338011 0.323916 0.597179 O\n0.038015 0.479889 0.844754 O\n0.482057 0.479917 0.844731 O\n0.830426 0.339098 0.601079 O\n0.519811 0.523324 0.341477 O\n0.515756 0.968593 0.347225 O\n0.335043 0.830749 0.601309 O\n0.997778 0.004342 0.806896 O\n0.000104 -0.000114 0.309812 O\n0.672694 0.654724 0.098016 O\n0.477487 0.044947 0.837154 O\n0.834137 0.830743 0.601324 O\n0.956890 0.523366 0.341484 O\n0.175189 0.161272 0.098193 O\n",
"nsites": 28,
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"volume_molar": 5.721252574949733,
"formula_full": "Li4 Mn3 V3 Cr2 O16",
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{
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"created_at": "2022-09-04T14:36:17.493829Z",
"updated_at": "2022-09-04T14:36:17.493855Z",
"structure_string": "Ti4 Sn4 Sb4\n1.0\n5.304585 0.000000 1.520439\n2.652292 4.919770 0.760219\n-0.047460 -0.000000 10.179251\nTi Sn Sb\n4 4 4\ndirect\n0.001441 0.250000 0.997118 Ti\n0.748558 0.250000 0.502882 Ti\n0.998558 0.750000 0.002882 Ti\n0.251440 0.750000 0.497119 Ti\n0.707741 0.584517 0.250000 Sn\n0.042258 0.915483 0.250000 Sn\n0.292258 0.415483 0.750000 Sn\n0.957741 0.084517 0.750000 Sn\n0.452539 0.250000 0.094921 Sb\n0.297460 0.250000 0.405080 Sb\n0.547459 0.750000 0.905080 Sb\n0.702539 0.750000 0.594921 Sb\n",
"nsites": 12,
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"volume": 266.0063661895069,
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"formula_full": "Ti4 Sn4 Sb4",
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"formula_anonymous": "ABC",
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"spacegroup": 70
},
{
"id": "jvasp-48193",
"created_at": "2022-09-04T14:37:56.696911Z",
"updated_at": "2022-09-04T14:37:56.696922Z",
"structure_string": "Li4 Ti3 Co3 Ni2 O16\n1.0\n5.696647 -0.015190 0.056707\n2.788546 4.967183 0.059999\n0.129287 0.065771 9.388334\nLi Ti Co Ni O\n4 3 3 2 16\ndirect\n0.324579 0.324669 0.892056 Li\n0.022906 0.022672 0.994469 Li\n0.016709 0.016181 0.496181 Li\n0.656086 0.656313 0.401854 Li\n0.660322 0.162469 0.212488 Ti\n0.161970 0.660351 0.212467 Ti\n0.832526 0.832619 0.709980 Ti\n0.828471 0.341361 0.713361 Co\n0.341518 0.828288 0.713365 Co\n0.174748 0.174680 0.212958 Co\n0.332012 0.331958 0.489640 Ni\n0.664404 0.664441 0.981674 Ni\n0.838102 0.838209 0.099550 O\n0.836721 0.336390 0.103026 O\n0.664584 0.664323 0.604333 O\n0.511786 0.953363 0.842546 O\n0.953336 0.511829 0.842536 O\n0.166935 0.166712 0.608289 O\n0.030685 0.471836 0.342285 O\n0.473861 0.474102 0.343705 O\n0.166005 0.675835 0.599582 O\n0.003179 0.003122 0.811460 O\n0.002832 0.002947 0.311110 O\n0.338682 0.338604 0.096492 O\n0.513145 0.513088 0.827508 O\n0.676138 0.165782 0.599541 O\n0.471675 0.030942 0.342325 O\n0.336409 0.836607 0.103062 O\n",
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"volume": 266.0040608311527,
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"formula_full": "Li4 Ti3 Co3 Ni2 O16",
"formula_reduced": "Li4Ti3Co3(NiO8)2",
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{
"id": "jvasp-64219",
"created_at": "2022-09-04T14:36:12.081557Z",
"updated_at": "2022-09-04T14:36:12.081585Z",
"structure_string": "Ba4 Sc1 Hg1\n1.0\n0.000000 5.104469 5.104469\n5.104469 -0.000000 5.104469\n5.104469 5.104469 -0.000000\nBa Sc Hg\n4 1 1\ndirect\n0.125654 0.624782 0.624782 Ba\n0.624782 0.624782 0.624782 Ba\n0.624782 0.125654 0.624782 Ba\n0.624782 0.624782 0.125654 Ba\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Hg\n",
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],
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"spacegroup": 216
},
{
"id": "jvasp-117371",
"created_at": "2022-09-04T14:38:27.103793Z",
"updated_at": "2022-09-04T14:38:27.103826Z",
"structure_string": "Sm2 Ga2 Fe15 C2\n1.0\n6.398149 -0.012205 0.802546\n0.678717 6.362060 0.802546\n-0.004556 -0.004088 6.532044\nSm Ga Fe C\n2 2 15 2\ndirect\n0.343683 0.343682 0.323446 Sm\n0.653266 0.653265 0.671006 Sm\n0.336649 0.837685 0.337466 Ga\n0.837685 0.336648 0.337466 Ga\n0.343767 0.343767 0.854671 Fe\n0.152830 0.658537 0.667833 Fe\n0.658537 0.152830 0.667833 Fe\n0.663366 0.663365 0.131814 Fe\n0.995131 0.995130 0.510911 Fe\n0.496859 0.003079 0.999573 Fe\n0.003080 0.496859 0.999573 Fe\n0.276914 0.722636 0.993494 Fe\n0.005557 0.288671 0.710490 Fe\n0.722636 0.276913 0.993494 Fe\n0.990365 0.709150 0.285755 Fe\n0.288671 0.005557 0.710490 Fe\n0.902381 0.902380 0.906820 Fe\n0.092970 0.092970 0.091011 Fe\n0.709151 0.990364 0.285755 Fe\n0.512618 0.013884 0.510554 C\n0.013885 0.512618 0.510554 C\n",
"nsites": 21,
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],
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"density": 8.12747981382057,
"density_atomic": 0.07895161401664319,
"volume": 265.985695942494,
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"formula_full": "Sm2 Ga2 Fe15 C2",
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{
"id": "jvasp-62904",
"created_at": "2022-09-04T14:35:57.699039Z",
"updated_at": "2022-09-04T14:35:57.699055Z",
"structure_string": "Cd6 B4 O12\n1.0\n4.827212 -0.000000 0.000000\n-0.000000 6.046765 0.000000\n0.000000 0.000000 9.111875\nCd B O\n6 4 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.689208 Cd\n0.000000 0.500000 0.810791 Cd\n0.500000 0.000000 0.310791 Cd\n0.000000 0.500000 0.189208 Cd\n0.466491 0.739877 0.000000 B\n0.533508 0.260124 0.000000 B\n0.966491 0.760125 0.500000 B\n0.033509 0.239876 0.500000 B\n0.678127 0.217905 0.130337 O\n0.321872 0.782096 0.130337 O\n0.821872 0.717905 0.630337 O\n0.178127 0.282095 0.630337 O\n0.321872 0.782096 0.869663 O\n0.257886 0.321281 0.000000 O\n0.242114 0.821282 0.500000 O\n0.757886 0.178719 0.500000 O\n0.742114 0.678720 0.000000 O\n0.821872 0.717905 0.369663 O\n0.678127 0.217905 0.869663 O\n0.178127 0.282095 0.369663 O\n",
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"elements": [
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"formula_full": "Cd6 B4 O12",
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"formula_anonymous": "A2B3C6",
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"spacegroup": 58
},
{
"id": "jvasp-50031",
"created_at": "2022-09-04T14:37:18.068251Z",
"updated_at": "2022-09-04T14:37:18.068265Z",
"structure_string": "Sr2 Ti6 N2 O11\n1.0\n3.849566 -0.002357 -0.000044\n-1.920324 7.512245 0.004905\n-0.000754 -1.496625 9.197391\nSr Ti N O\n2 6 2 11\ndirect\n0.459619 0.916426 0.211459 Sr\n0.553515 0.104223 0.753366 Sr\n0.878354 0.753872 0.900003 Ti\n0.835562 0.668319 0.571837 Ti\n0.768756 0.534729 0.237503 Ti\n0.237550 0.472305 0.768372 Ti\n0.165726 0.328659 0.433542 Ti\n0.123442 0.244110 0.078896 Ti\n0.767533 0.532269 0.751977 N\n0.159822 0.316876 0.902219 N\n0.127937 0.253079 0.612328 O\n0.637636 0.272493 0.124326 O\n0.702378 0.401957 0.429114 O\n0.240644 0.478499 0.244753 O\n0.938956 0.875101 0.711006 O\n0.367410 0.732007 0.897056 O\n0.835529 0.668236 0.091746 O\n0.873485 0.744212 0.382347 O\n0.063717 0.124624 0.307069 O\n0.306000 0.609200 0.566251 O\n-0.000868 0.995476 0.012988 O\n",
"nsites": 21,
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"elements": [
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],
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"density_atomic": 0.0789578237620847,
"volume": 265.9647771356654,
"volume_molar": 7.6270348814905065,
"formula_full": "Sr2 Ti6 N2 O11",
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{
"id": "jvasp-119670",
"created_at": "2022-09-04T14:38:52.427408Z",
"updated_at": "2022-09-04T14:38:52.427431Z",
"structure_string": "Hf8 Mg1 N8 O4\n1.0\n4.954206 -0.002547 2.363241\n2.560699 4.659845 1.054700\n-0.003331 -0.046919 11.517409\nHf Mg N O\n8 1 8 4\ndirect\n0.050166 0.441334 0.279448 Hf\n0.163641 0.069093 0.804068 Hf\n0.353633 0.424146 0.977729 Hf\n0.535310 0.059659 0.507882 Hf\n0.246121 0.776298 0.449799 Hf\n0.757376 0.122177 0.216778 Hf\n0.624208 0.762865 0.049393 Hf\n0.945927 0.706248 0.744974 Hf\n0.700045 0.409699 0.656605 Mg\n0.740014 0.031758 0.892663 N\n0.165084 0.957733 0.629073 N\n0.898701 0.730876 0.130253 N\n0.500926 0.683842 0.839221 N\n0.496798 0.433839 0.121358 N\n0.368760 0.317659 0.668474 N\n0.352414 0.108453 0.360319 N\n0.647864 0.397517 0.379332 N\n0.026822 0.433395 0.914377 O\n0.190969 0.126864 0.130774 O\n0.980429 0.810172 0.347878 O\n0.859535 0.703403 0.581120 O\n",
"nsites": 21,
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],
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"volume": 265.96200724498357,
"volume_molar": 7.626955449721099,
"formula_full": "Hf8 Mg1 N8 O4",
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},
{
"id": "jvasp-96513",
"created_at": "2022-09-04T14:35:58.177912Z",
"updated_at": "2022-09-04T14:35:58.177925Z",
"structure_string": "Cd6 B4 O12\n1.0\n4.826968 0.000000 0.000000\n0.000000 6.046836 0.000000\n0.000000 0.000000 9.111821\nCd B O\n6 4 12\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.000000 0.689206 Cd\n0.000000 0.500000 0.810794 Cd\n0.500000 0.000000 0.310794 Cd\n0.000000 0.500000 0.189206 Cd\n0.500000 0.500000 0.500000 Cd\n0.033528 0.239860 0.500000 B\n0.533528 0.260140 0.000000 B\n0.966473 0.760141 0.500000 B\n0.466472 0.739860 0.000000 B\n0.678149 0.217904 0.130339 O\n0.821852 0.717904 0.369661 O\n0.178149 0.282096 0.369661 O\n0.821852 0.717904 0.630339 O\n0.242094 0.821320 0.500000 O\n0.757907 0.178680 0.500000 O\n0.257906 0.321320 0.000000 O\n0.678149 0.217904 0.869660 O\n0.178149 0.282096 0.630339 O\n0.321851 0.782097 0.869660 O\n0.321851 0.782097 0.130339 O\n0.742094 0.678681 0.000000 O\n",
"nsites": 22,
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],
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"density": 5.679901962637372,
"density_atomic": 0.08272083156654106,
"volume": 265.95477322182245,
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"formula_full": "Cd6 B4 O12",
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"formula_anonymous": "A2B3C6",
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"spacegroup": 58
},
{
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"created_at": "2022-09-04T14:37:28.979425Z",
"updated_at": "2022-09-04T14:37:28.979447Z",
"structure_string": "Li4 Mn2 Cr6 O16\n1.0\n2.885502 -4.997836 0.000000\n2.885502 4.997836 -0.000000\n0.000000 -0.000000 9.220791\nLi Mn Cr O\n4 2 6 16\ndirect\n0.333332 0.666667 0.107004 Li\n0.000000 0.000000 0.004054 Li\n0.000000 0.000000 0.504054 Li\n0.666667 0.333332 0.607004 Li\n0.333332 0.666667 0.513403 Mn\n0.666667 0.333332 0.013403 Mn\n0.829039 0.658080 0.287345 Cr\n0.829040 0.170959 0.287345 Cr\n0.341919 0.170960 0.287345 Cr\n0.170959 0.829040 0.787345 Cr\n0.170960 0.341919 0.787345 Cr\n0.658080 0.829039 0.787345 Cr\n0.338422 0.169210 0.900414 O\n0.830790 0.169209 0.900414 O\n0.666667 0.333332 0.399713 O\n0.521386 0.478613 0.154871 O\n0.521387 0.042772 0.154871 O\n0.661577 0.830789 0.400414 O\n0.478612 0.957227 0.654871 O\n0.042772 0.521387 0.654871 O\n0.169209 0.830790 0.400414 O\n0.000000 0.000000 0.193989 O\n0.000000 0.000000 0.693989 O\n0.333332 0.666667 0.899713 O\n0.957227 0.478612 0.154871 O\n0.169210 0.338422 0.400414 O\n0.478613 0.521386 0.654871 O\n0.830789 0.661577 0.900414 O\n",
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],
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"volume": 265.9509553089656,
"volume_molar": 5.719978886168071,
"formula_full": "Li4 Mn2 Cr6 O16",
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},
{
"id": "jvasp-64531",
"created_at": "2022-09-04T14:35:54.861489Z",
"updated_at": "2022-09-04T14:35:54.861514Z",
"structure_string": "Ba4 Ca1 P1\n1.0\n-0.000000 5.104082 5.104082\n5.104082 0.000000 5.104082\n5.104082 5.104082 -0.000000\nBa Ca P\n4 1 1\ndirect\n0.118519 0.627160 0.627160 Ba\n0.627160 0.627160 0.627160 Ba\n0.627160 0.118519 0.627160 Ba\n0.627160 0.627160 0.118519 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 P\n",
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],
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}
]
}