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{
"id": "jvasp-11475",
"created_at": "2022-09-04T14:38:04.627758Z",
"updated_at": "2022-09-04T14:38:04.627783Z",
"structure_string": "K3 Na1 Fe2 O8\n1.0\n2.897186 -5.018074 -0.000000\n2.897186 5.018074 0.000000\n-0.000000 -0.000000 7.515532\nK Na Fe O\n3 1 2 8\ndirect\n0.000000 0.000000 0.500000 K\n0.333334 0.666668 0.156829 K\n0.666668 0.333334 0.843171 K\n0.000000 0.000000 0.000000 Na\n0.666668 0.333334 0.279546 Fe\n0.333334 0.666668 0.720454 Fe\n0.178769 0.821232 0.802353 O\n0.642464 0.821232 0.802353 O\n0.178769 0.357537 0.802353 O\n0.821232 0.178769 0.197647 O\n0.821232 0.642464 0.197647 O\n0.357537 0.178769 0.197647 O\n0.333334 0.666668 0.502791 O\n0.666668 0.333334 0.497209 O\n",
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{
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"updated_at": "2022-09-04T14:38:06.141829Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n2.590678 -4.487186 -0.000000\n2.590677 4.487186 -0.000000\n-0.000000 0.000000 8.838842\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.757774 K\n0.000000 0.000000 0.257774 K\n0.666668 0.333333 0.450648 Al\n0.333333 0.666668 0.950648 Al\n0.333333 0.666668 0.568045 Si\n0.666668 0.333333 0.068046 Si\n0.373089 0.387939 0.510065 O\n0.387939 0.014852 0.010065 O\n0.985149 0.373089 0.010065 O\n0.014852 0.626912 0.510065 O\n0.612062 0.985149 0.510065 O\n0.626912 0.612062 0.010065 O\n0.333333 0.666668 0.752738 O\n0.666668 0.333333 0.252738 O\n",
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"density_atomic": 0.06812636923924494,
"volume": 205.50045681775669,
"volume_molar": 8.839661980005946,
"formula_full": "K2 Al2 Si2 O8",
"formula_reduced": "KAlSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 173
},
{
"id": "jvasp-10205",
"created_at": "2022-09-04T14:38:12.311692Z",
"updated_at": "2022-09-04T14:38:12.311717Z",
"structure_string": "Na4 Zn4 O6\n1.0\n0.000000 5.862666 -0.003267\n5.909937 0.000000 0.000000\n0.000000 -2.840637 -5.277494\nNa Zn O\n4 4 6\ndirect\n0.865687 0.343122 0.099083 Na\n0.865687 0.156879 0.599083 Na\n0.134313 0.656879 0.900916 Na\n0.134313 0.843122 0.400917 Na\n0.341558 0.124005 0.081051 Zn\n0.341557 0.375995 0.581050 Zn\n0.658442 0.875995 0.918949 Zn\n0.658443 0.624006 0.418949 Zn\n-0.000000 0.500000 0.500000 O\n0.646106 0.584663 0.756351 O\n0.353893 0.084662 0.743648 O\n0.353894 0.415338 0.243649 O\n0.000000 0.000000 0.000000 O\n0.646107 0.915338 0.256351 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.081606846796214,
"density_atomic": 0.07654063100588618,
"volume": 182.9093883341955,
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"formula_full": "Na4 Zn4 O6",
"formula_reduced": "Na2Zn2O3",
"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-49978",
"created_at": "2022-09-04T14:38:12.975865Z",
"updated_at": "2022-09-04T14:38:12.975880Z",
"structure_string": "Sr2 Sm4 O8\n1.0\n0.000000 7.096512 0.000000\n3.548256 -3.548256 5.018741\n7.096512 -0.000000 -0.000000\nSr Sm O\n2 4 8\ndirect\n0.624999 0.750000 0.125000 Sr\n0.375000 0.250000 0.875000 Sr\n-0.000000 0.500000 0.000000 Sm\n0.500000 0.000000 0.500000 Sm\n0.000000 0.000000 0.500000 Sm\n-0.000000 0.500000 0.500000 Sm\n0.765315 0.030644 0.265252 O\n0.765251 0.469356 0.265331 O\n0.204103 0.469356 0.265315 O\n0.234669 0.969356 0.295897 O\n0.765330 0.030644 0.704103 O\n0.795896 0.530644 0.734685 O\n0.234748 0.530644 0.734670 O\n0.234685 0.969356 0.734749 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.94370321463301,
"density_atomic": 0.055391530981700035,
"volume": 252.7462186344921,
"volume_molar": 10.871952179818903,
"formula_full": "Sr2 Sm4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-58570",
"created_at": "2022-09-04T14:38:12.875196Z",
"updated_at": "2022-09-04T14:38:12.875216Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n2.925529 0.000000 -0.000000\n-1.462764 4.826364 -0.000000\n0.000000 -0.000000 9.418841\nZn Cu O\n2 4 8\ndirect\n0.391272 0.782542 0.750000 Zn\n0.608729 0.217457 0.250000 Zn\n0.868232 0.736463 0.069798 Cu\n0.131769 0.263536 0.930202 Cu\n0.868232 0.736463 0.430202 Cu\n0.131769 0.263536 0.569798 Cu\n0.221619 0.443237 0.387140 O\n0.778382 0.556762 0.612860 O\n0.778382 0.556762 0.887140 O\n0.221619 0.443237 0.112860 O\n0.958532 0.917061 0.250000 O\n0.041470 0.082938 0.750000 O\n0.500000 -0.000000 0.000000 O\n0.500000 -0.000000 0.500000 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Cu-O-Zn",
"density": 6.405339391922213,
"density_atomic": 0.10527035552217855,
"volume": 132.99090641952336,
"volume_molar": 5.720642558988266,
"formula_full": "Zn2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 63
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{
"id": "jvasp-9902",
"created_at": "2022-09-04T14:38:20.100943Z",
"updated_at": "2022-09-04T14:38:20.100969Z",
"structure_string": "Mg2 Ag4 O8\n1.0\n6.442878 -0.465173 -0.658484\n-3.605403 5.359414 0.657771\n-3.606610 -1.178595 5.269063\nMg Ag O\n2 4 8\ndirect\n0.249991 0.899510 0.149537 Mg\n0.750020 0.149541 0.899510 Mg\n-0.002207 -0.004635 0.494536 Ag\n0.502201 0.496733 0.497570 Ag\n0.500824 0.497564 -0.004633 Ag\n-0.000832 0.494537 0.496729 Ag\n0.116519 0.101918 0.842131 O\n0.750576 0.147862 0.258572 O\n0.749375 0.507936 0.897283 O\n0.610690 0.258579 0.507953 O\n0.259826 0.485417 0.101946 O\n0.240235 0.842172 0.725562 O\n0.383452 0.725573 0.485403 O\n0.889339 0.897297 0.147898 O\n",
"nsites": 14,
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],
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"density": 6.169111767681985,
"density_atomic": 0.08553468998843704,
"volume": 163.67628154018658,
"volume_molar": 7.04058290363138,
"formula_full": "Mg2 Ag4 O8",
"formula_reduced": "Mg(AgO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.21233251,
"spacegroup": 80
},
{
"id": "jvasp-12314",
"created_at": "2022-09-04T14:38:12.337058Z",
"updated_at": "2022-09-04T14:38:12.337075Z",
"structure_string": "Ga4 Pb2 O8\n1.0\n5.311427 0.000000 0.000000\n-2.655714 4.721810 0.000000\n0.000000 -0.000000 8.632733\nGa Pb O\n4 2 8\ndirect\n0.709945 0.346644 0.447806 Ga\n0.363302 0.653356 0.552194 Ga\n0.709945 0.346644 0.052194 Ga\n0.363302 0.653356 0.947806 Ga\n0.022297 0.048209 0.250000 Pb\n0.974089 0.951791 0.750000 Pb\n0.873677 0.386957 0.250000 O\n0.486720 0.613043 0.750000 O\n0.679818 -0.000000 0.500000 O\n0.679818 -0.000000 0.000000 O\n0.369326 0.361804 0.439609 O\n0.007522 0.638196 0.560390 O\n0.007522 0.638196 0.939609 O\n0.369326 0.361804 0.060390 O\n",
"nsites": 14,
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],
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"density": 6.299065412421632,
"density_atomic": 0.064663618301154,
"volume": 216.5050513381209,
"volume_molar": 9.313027817208502,
"formula_full": "Ga4 Pb2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 40
},
{
"id": "jvasp-59884",
"created_at": "2022-09-04T14:38:18.835415Z",
"updated_at": "2022-09-04T14:38:18.835450Z",
"structure_string": "Mg2 Ti4 O8\n1.0\n5.868027 0.000521 0.000757\n2.933606 5.159890 -0.000676\n2.933257 1.595586 4.907124\nMg Ti O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.000000 0.500000 -0.000000 Ti\n0.000001 0.500001 0.499999 Ti\n0.000000 0.000001 0.500000 Ti\n0.500001 0.500001 0.500000 Ti\n0.771006 0.252665 0.252663 O\n0.756614 0.746911 0.239862 O\n0.223667 0.252665 0.252662 O\n0.243387 0.760137 0.253092 O\n0.776335 0.747336 0.747337 O\n0.243388 0.253090 0.760137 O\n0.756615 0.239864 0.746907 O\n0.228996 0.747336 0.747336 O\n",
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"density_atomic": 0.09423126358891123,
"volume": 148.57064913270955,
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"formula_full": "Mg2 Ti4 O8",
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"formula_anonymous": "AB2C4",
"energy_above_hull": 2.2542556738095234,
"spacegroup": 74
},
{
"id": "jvasp-14125",
"created_at": "2022-09-04T14:38:06.324547Z",
"updated_at": "2022-09-04T14:38:06.324566Z",
"structure_string": "Tl4 Sn4 S6\n1.0\n6.926577 -0.076438 -1.786424\n-0.937059 6.991191 -3.932442\n-0.052392 -0.024884 8.260666\nTl Sn S\n4 4 6\ndirect\n0.507117 0.225874 0.239423 Tl\n0.992884 0.986451 0.760578 Tl\n0.492884 0.774126 0.760578 Tl\n0.007116 0.013549 0.239423 Tl\n0.467593 0.748593 0.240268 Sn\n0.032407 0.508327 0.759734 Sn\n0.532408 0.251407 0.759734 Sn\n0.967593 0.491674 0.240268 Sn\n0.695100 0.637628 0.453249 S\n0.804901 0.184381 0.546752 S\n0.304900 0.362372 0.546752 S\n0.195100 0.815619 0.453249 S\n0.750000 0.589695 0.000000 S\n0.250000 0.410305 0.000000 S\n",
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],
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"density": 6.194092755874457,
"density_atomic": 0.03517219301836694,
"volume": 398.041714165767,
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"formula_full": "Tl4 Sn4 S6",
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{
"id": "jvasp-44900",
"created_at": "2022-09-04T14:38:07.332281Z",
"updated_at": "2022-09-04T14:38:07.332303Z",
"structure_string": "Li2 Mn4 O8\n1.0\n5.753572 0.034525 0.024412\n2.906685 4.965477 0.024412\n2.906685 1.678176 4.673359\nLi Mn O\n2 4 8\ndirect\n0.121339 0.121340 0.121340 Li\n0.496287 0.496289 0.496287 Li\n0.008235 0.498776 0.498775 Mn\n0.498775 0.498776 0.008236 Mn\n0.498774 0.008238 0.498775 Mn\n0.878917 0.878922 0.878919 Mn\n0.261265 0.261267 0.261266 O\n0.252037 0.715590 0.252038 O\n0.252037 0.252040 0.715589 O\n0.715588 0.252040 0.252038 O\n0.265973 0.752135 0.752133 O\n0.752132 0.752135 0.265974 O\n0.752132 0.265977 0.752133 O\n0.746488 0.746493 0.746490 O\n",
"nsites": 14,
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"volume": 132.57875781780328,
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"formula_full": "Li2 Mn4 O8",
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"spacegroup": 160
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{
"id": "jvasp-49945",
"created_at": "2022-09-04T14:38:12.498869Z",
"updated_at": "2022-09-04T14:38:12.498890Z",
"structure_string": "Sc2 Cu4 O8\n1.0\n0.000000 5.613678 -0.000000\n2.806838 -2.806838 5.419225\n5.613678 0.000000 0.000000\nSc Cu O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Sc\n0.750000 0.500000 0.750000 Sc\n0.875000 0.250000 0.375000 Cu\n0.375000 0.250000 0.375000 Cu\n0.375000 0.750001 0.375000 Cu\n0.375000 0.750001 0.875000 Cu\n0.120070 0.240142 0.152449 O\n0.629930 0.259858 0.142590 O\n0.152450 0.759859 0.120070 O\n0.607410 0.759859 0.120070 O\n0.120070 0.240142 0.607410 O\n0.629930 0.259858 0.597551 O\n0.597551 0.740143 0.629930 O\n0.142591 0.740143 0.629930 O\n",
"nsites": 14,
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],
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"density": 4.590316827769132,
"density_atomic": 0.08197772409061004,
"volume": 170.77810045721432,
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"formula_full": "Sc2 Cu4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 141
},
{
"id": "jvasp-10131",
"created_at": "2022-09-04T14:38:07.323203Z",
"updated_at": "2022-09-04T14:38:07.323230Z",
"structure_string": "Hg4 Se2 O8\n1.0\n0.000000 6.434311 -0.029042\n4.640890 0.000000 0.000000\n0.000000 -0.311862 -8.690112\nHg Se O\n4 2 8\ndirect\n0.189394 0.066369 0.474101 Hg\n0.810606 0.066369 0.025898 Hg\n0.810606 0.933631 0.525898 Hg\n0.189394 0.933631 0.974101 Hg\n0.500000 0.455794 0.250000 Se\n0.500000 0.544206 0.750000 Se\n0.502863 0.767690 0.593509 O\n0.497137 0.767690 0.906491 O\n0.497137 0.232310 0.406491 O\n0.502863 0.232310 0.093509 O\n0.720454 0.359950 0.759316 O\n0.279546 0.359950 0.740683 O\n0.720454 0.640050 0.259316 O\n0.279546 0.640050 0.240683 O\n",
"nsites": 14,
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],
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"volume": 259.53685543361985,
"volume_molar": 11.164053398778782,
"formula_full": "Hg4 Se2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 13
}
]
}