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{
"id": "jvasp-107752",
"created_at": "2022-09-04T14:36:14.623280Z",
"updated_at": "2022-09-04T14:36:14.623307Z",
"structure_string": "Mg1 Ti1 Bi2 O6\n1.0\n4.861754 -0.016397 2.907542\n1.641065 4.576442 2.907542\n-0.023383 -0.016397 5.664795\nMg Ti Bi O\n1 1 2 6\ndirect\n0.786577 0.786576 0.786578 Mg\n0.285392 0.285392 0.285393 Ti\n0.507211 0.507210 0.507212 Bi\n0.013337 0.013337 0.013337 Bi\n0.119855 0.985205 0.557833 O\n0.557833 0.119855 0.985207 O\n0.985205 0.557831 0.119856 O\n0.079858 0.457246 0.620685 O\n0.620684 0.079857 0.457247 O\n0.457246 0.620684 0.079858 O\n",
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{
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"structure_string": "Mg1 Te1 Pb2 O6\n1.0\n4.924820 0.000000 2.843346\n1.641607 4.643165 2.843346\n-0.000000 -0.000000 5.686692\nMg Te Pb O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500001 Te\n0.750001 0.749999 0.750001 Pb\n0.250000 0.250000 0.250000 Pb\n0.741724 0.258276 0.258277 O\n0.741724 0.741723 0.258277 O\n0.258277 0.258276 0.741724 O\n0.741724 0.258276 0.741724 O\n0.258277 0.741723 0.258277 O\n0.258277 0.741723 0.741724 O\n",
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{
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"updated_at": "2022-09-04T14:37:00.803888Z",
"structure_string": "Mg1 Te1 Pb2 O6\n1.0\n4.949490 0.002399 2.847793\n1.652982 4.622172 2.850825\n0.007658 0.006780 5.713397\nMg Te Pb O\n1 1 2 6\ndirect\n0.994942 0.000183 0.002537 Mg\n0.494999 0.499989 0.502603 Te\n0.744129 0.753906 0.751182 Pb\n0.245548 0.247121 0.253667 Pb\n0.213814 0.744175 0.740389 O\n0.295279 0.745107 0.220340 O\n0.734671 0.742312 0.302760 O\n0.776260 0.255415 0.265162 O\n0.694699 0.254498 0.784945 O\n0.255658 0.257292 0.702417 O\n",
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"density_atomic": 0.0766163301039932,
"volume": 130.5204776374274,
"volume_molar": 7.860126883950199,
"formula_full": "Mg1 Te1 Pb2 O6",
"formula_reduced": "MgTe(PbO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 148
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{
"id": "jvasp-55698",
"created_at": "2022-09-04T14:38:09.610275Z",
"updated_at": "2022-09-04T14:38:09.610285Z",
"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.908585 -0.055287 -0.811275\n-0.922805 5.836340 -0.811275\n-0.047682 -0.055287 5.963830\nMg Te H O\n1 1 12 9\ndirect\n0.002956 0.002956 0.002956 Mg\n0.553387 0.553387 0.553386 Te\n0.031900 0.538961 0.957487 H\n0.957488 0.031900 0.538961 H\n0.632312 0.737348 0.127370 H\n0.127371 0.632312 0.737348 H\n0.176003 0.814579 0.384308 H\n0.422779 0.283104 0.080128 H\n0.080128 0.422779 0.283104 H\n0.283105 0.080128 0.422779 H\n0.384309 0.176003 0.814579 H\n0.814580 0.384309 0.176003 H\n0.737349 0.127371 0.632312 H\n0.538961 0.957487 0.031899 H\n0.141813 0.965214 0.340112 O\n0.965215 0.340113 0.141813 O\n0.340114 0.141813 0.965214 O\n0.874730 0.050729 0.672354 O\n0.050729 0.672354 0.874728 O\n0.672355 0.874729 0.050728 O\n0.501508 0.239254 0.589752 O\n0.239254 0.589753 0.501507 O\n0.589753 0.501508 0.239254 O\n",
"nsites": 23,
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],
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"density_atomic": 0.11229307623546544,
"volume": 204.82117661263186,
"volume_molar": 5.362878070391692,
"formula_full": "Mg1 Te1 H12 O9",
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{
"id": "jvasp-32180",
"created_at": "2022-09-04T14:37:37.019787Z",
"updated_at": "2022-09-04T14:37:37.019808Z",
"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.907928 -0.055939 -0.811757\n-0.923354 5.835593 -0.811757\n-0.048245 -0.055939 5.963239\nMg Te H O\n1 1 12 9\ndirect\n0.002920 0.002920 0.002920 Mg\n0.553498 0.553497 0.553497 Te\n0.031877 0.538887 0.957494 H\n0.957494 0.031877 0.538887 H\n0.632232 0.737366 0.127389 H\n0.127389 0.632231 0.737366 H\n0.175994 0.814577 0.384352 H\n0.422807 0.283153 0.080178 H\n0.080178 0.422807 0.283153 H\n0.283153 0.080178 0.422807 H\n0.384352 0.175993 0.814577 H\n0.814578 0.384352 0.175993 H\n0.737366 0.127389 0.632231 H\n0.538888 0.957494 0.031877 H\n0.141822 0.965205 0.340101 O\n0.965206 0.340101 0.141821 O\n0.340101 0.141821 0.965206 O\n0.874680 0.050635 0.672253 O\n0.050634 0.672253 0.874680 O\n0.672254 0.874679 0.050634 O\n0.501580 0.239302 0.589791 O\n0.239303 0.589791 0.501580 O\n0.589792 0.501580 0.239302 O\n",
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],
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"density_atomic": 0.1123369101110027,
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"formula_full": "Mg1 Te1 H12 O9",
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},
{
"id": "jvasp-19166",
"created_at": "2022-09-04T14:38:36.581548Z",
"updated_at": "2022-09-04T14:38:36.581577Z",
"structure_string": "Mg4 Ta4 Sn2 O16\n1.0\n-5.293614 0.001119 0.011148\n-0.000528 -6.029496 -0.001957\n0.328042 3.015201 10.409364\nMg Ta Sn O\n4 4 2 16\ndirect\n0.243480 0.870220 0.459740 Mg\n0.255517 0.410617 0.540244 Mg\n0.755563 0.128940 0.540204 Mg\n0.743519 0.588532 0.459697 Mg\n0.269018 0.042271 0.745441 Ta\n0.230009 0.296260 0.254564 Ta\n0.730030 0.956865 0.254503 Ta\n0.769045 0.702872 0.745382 Ta\n0.749517 0.305905 0.000525 Sn\n0.249543 0.693192 0.999411 Sn\n0.119803 0.157330 0.607010 O\n0.379257 0.550121 0.392948 O\n0.879237 0.841823 0.392941 O\n0.619783 0.449038 0.606989 O\n0.947291 0.301449 0.383170 O\n0.551835 0.918618 0.616898 O\n0.884498 0.547025 0.860215 O\n0.037280 0.999112 0.168334 O\n0.114549 0.452064 0.139710 O\n0.384167 0.313230 0.860286 O\n0.461561 0.831092 0.831609 O\n0.051768 0.697710 0.616780 O\n0.537513 0.168060 0.168343 O\n0.961793 0.000009 0.831627 O\n0.614872 0.685912 0.139659 O\n0.447210 0.080540 0.383048 O\n",
"nsites": 26,
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],
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"density_atomic": 0.07825784692568435,
"volume": 332.2350540092198,
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"formula_full": "Mg4 Ta4 Sn2 O16",
"formula_reduced": "Mg2Ta2SnO8",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 15
},
{
"id": "jvasp-19405",
"created_at": "2022-09-04T14:37:02.546642Z",
"updated_at": "2022-09-04T14:37:02.546662Z",
"structure_string": "Mg4 Ta2 Sn2 O12\n1.0\n0.000000 5.438320 -0.002722\n7.805217 0.000000 0.000000\n0.000000 -0.189528 -5.513233\nMg Ta Sn O\n4 2 2 12\ndirect\n0.013206 0.750000 0.964758 Mg\n0.488310 0.750000 0.462329 Mg\n0.511690 0.250000 0.537670 Mg\n0.986794 0.250000 0.035242 Mg\n-0.000000 0.000000 0.500000 Ta\n-0.000000 0.500000 0.500000 Ta\n0.500000 0.000000 -0.000000 Sn\n0.500000 0.500000 -0.000000 Sn\n0.859503 0.930581 0.179949 O\n0.369224 0.750000 0.098186 O\n0.140496 0.069419 0.820050 O\n0.687664 0.929089 0.649752 O\n0.312336 0.429089 0.350248 O\n0.687664 0.570912 0.649752 O\n0.312336 0.070911 0.350248 O\n0.859503 0.569420 0.179949 O\n0.630775 0.250000 0.901813 O\n0.140496 0.430581 0.820050 O\n0.868804 0.250000 0.417299 O\n0.131195 0.750000 0.582700 O\n",
"nsites": 20,
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"density": 6.304591169667772,
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"volume": 234.02570380270853,
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"formula_full": "Mg4 Ta2 Sn2 O12",
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"spacegroup": 11
},
{
"id": "jvasp-49669",
"created_at": "2022-09-04T14:36:41.546862Z",
"updated_at": "2022-09-04T14:36:41.546884Z",
"structure_string": "Mg4 Ta2 Sb2 O12\n1.0\n0.000000 5.528799 0.000229\n7.855421 0.000000 0.000000\n0.000000 -0.294080 -5.530057\nMg Ta Sb O\n4 2 2 12\ndirect\n0.515027 0.750000 0.467403 Mg\n0.484973 0.250000 0.532597 Mg\n0.981114 0.750000 0.968750 Mg\n0.018887 0.250000 0.031251 Mg\n0.500000 0.500000 -0.000000 Ta\n0.500000 0.000000 -0.000000 Ta\n0.000000 0.500000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.366976 0.570139 0.679127 O\n0.630204 0.750000 0.087006 O\n0.633024 0.070139 0.320873 O\n0.142645 0.250000 0.385236 O\n0.191963 0.928392 0.140958 O\n0.808037 0.071608 0.859043 O\n0.191963 0.571608 0.140958 O\n0.366976 0.929861 0.679127 O\n0.857355 0.750000 0.614764 O\n0.633024 0.429861 0.320873 O\n0.808037 0.428392 0.859043 O\n0.369796 0.250000 0.912994 O\n",
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},
{
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"created_at": "2022-09-04T14:37:19.631578Z",
"updated_at": "2022-09-04T14:37:19.631602Z",
"structure_string": "Mg4 Ta2 Nb4 O16\n1.0\n5.216039 -0.003343 -0.004844\n-0.171398 5.966173 -0.004190\n-0.599259 -2.424944 9.664959\nMg Ta Nb O\n4 2 4 16\ndirect\n0.765528 0.418820 0.552342 Mg\n0.746926 0.861177 0.462062 Mg\n0.233399 0.583649 0.449207 Mg\n0.252216 0.141922 0.539795 Mg\n0.753107 0.655771 0.991153 Ta\n0.243062 0.348054 0.008843 Ta\n0.279759 0.991452 0.233400 Nb\n0.281120 0.755346 0.753598 Nb\n0.717883 0.248359 0.247642 Nb\n0.718352 0.010139 0.767986 Nb\n0.427092 0.298902 0.382353 O\n0.866553 0.546596 0.384408 O\n0.619836 0.157989 0.618386 O\n0.132217 0.456159 0.616596 O\n0.378844 0.844253 0.382598 O\n0.065123 0.922152 0.631649 O\n0.093762 0.673389 0.103202 O\n0.938194 0.799424 0.866161 O\n0.902573 0.330059 0.897852 O\n0.587279 0.451279 0.114536 O\n0.606094 0.912677 0.114092 O\n0.933087 0.080202 0.368799 O\n0.390691 0.091143 0.886987 O\n0.062274 0.203510 0.135353 O\n0.409200 0.550744 0.886430 O\n0.571948 0.703298 0.618680 O\n",
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"formula_full": "Mg4 Ta2 Nb4 O16",
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"spacegroup": 2
},
{
"id": "jvasp-19394",
"created_at": "2022-09-04T14:38:35.643485Z",
"updated_at": "2022-09-04T14:38:35.643514Z",
"structure_string": "Mg4 Ta2 Bi2 O12\n1.0\n0.000000 5.570423 0.000165\n7.957489 0.000000 0.000000\n0.000000 -0.327847 -5.587828\nMg Ta Bi O\n4 2 2 12\ndirect\n0.970857 0.250000 0.018269 Mg\n0.473098 0.250000 0.477494 Mg\n0.526901 0.750000 0.522505 Mg\n0.029142 0.750000 0.981731 Mg\n0.500000 0.000000 -0.000000 Ta\n0.500000 0.500000 -0.000000 Ta\n-0.000000 0.000000 0.500000 Bi\n-0.000000 0.500000 0.500000 Bi\n0.180376 0.071823 0.876230 O\n0.126344 0.250000 0.350476 O\n0.819623 0.928177 0.123770 O\n0.632762 0.072841 0.693464 O\n0.367237 0.572841 0.306536 O\n0.632762 0.427159 0.693464 O\n0.367237 0.927159 0.306536 O\n0.180376 0.428177 0.876230 O\n0.873655 0.750000 0.649524 O\n0.819623 0.571823 0.123770 O\n0.405713 0.750000 0.868558 O\n0.594286 0.250000 0.131442 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 247.68887300083455,
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"formula_full": "Mg4 Ta2 Bi2 O12",
"formula_reduced": "Mg2TaBiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 11
},
{
"id": "jvasp-58167",
"created_at": "2022-09-04T14:36:31.221155Z",
"updated_at": "2022-09-04T14:36:31.221182Z",
"structure_string": "Mg4 Sn2 Ir2 O12\n1.0\n0.000000 5.278839 0.002659\n5.381170 0.000000 0.000000\n0.000000 -5.261142 -7.687008\nMg Sn Ir O\n4 2 2 12\ndirect\n0.250141 0.045138 0.254484 Mg\n0.749859 0.545138 0.245516 Mg\n0.250142 0.454862 0.754484 Mg\n0.749859 0.954862 0.745516 Mg\n0.000000 0.500000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Ir\n0.500000 0.000000 -0.000000 Ir\n0.748098 0.171493 0.924399 O\n0.596941 0.675504 0.933653 O\n0.251903 0.671493 0.575601 O\n0.878143 0.912302 0.245475 O\n0.121857 0.087698 0.754525 O\n0.251902 0.828507 0.075601 O\n0.403060 0.324496 0.066347 O\n0.596940 0.824496 0.433653 O\n0.403060 0.175504 0.566347 O\n0.878143 0.587698 0.745475 O\n0.748098 0.328507 0.424399 O\n0.121857 0.412302 0.254525 O\n",
"nsites": 20,
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],
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"volume": 218.28440722083005,
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"formula_full": "Mg4 Sn2 Ir2 O12",
"formula_reduced": "Mg2SnIrO6",
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"spacegroup": 14
},
{
"id": "jvasp-27674",
"created_at": "2022-09-04T14:37:28.491050Z",
"updated_at": "2022-09-04T14:37:28.491059Z",
"structure_string": "Mg2 Sn2 Ge4 O12\n1.0\n5.197004 -0.274653 0.865179\n1.052122 7.026315 0.348148\n-0.459401 -0.336348 7.090352\nMg Sn Ge O\n2 2 4 12\ndirect\n0.750000 0.299055 0.700945 Mg\n0.250000 0.700944 0.299056 Mg\n0.749999 0.886138 0.113862 Sn\n0.250000 0.113861 0.886139 Sn\n0.795108 0.400362 0.202297 Ge\n0.704891 0.797703 0.599639 Ge\n0.204891 0.599638 0.797704 Ge\n0.295108 0.202296 0.400362 Ge\n0.644064 0.019050 0.712032 O\n0.855935 0.287968 0.980950 O\n0.606044 0.615848 0.185397 O\n0.893954 0.814603 0.384152 O\n0.393955 0.384151 0.814603 O\n0.887227 0.596273 0.708160 O\n0.112773 0.403726 0.291841 O\n0.387227 0.708159 0.596274 O\n0.144064 0.712032 0.019051 O\n0.612772 0.291841 0.403726 O\n0.106045 0.185396 0.615848 O\n0.355936 0.980949 0.287968 O\n",
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"elements": [
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],
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"density": 4.832536408260755,
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"formula_full": "Mg2 Sn2 Ge4 O12",
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"spacegroup": 15
}
]
}