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{
"id": "jvasp-43466",
"created_at": "2022-09-04T14:35:56.420327Z",
"updated_at": "2022-09-04T14:35:56.420356Z",
"structure_string": "Li2 Fe3 Sb1 O8\n1.0\n5.964008 0.147028 0.103964\n3.109334 5.091468 0.103964\n3.109334 1.795175 4.765628\nLi Fe Sb O\n2 3 1 8\ndirect\n0.125932 0.125932 0.125931 Li\n0.874068 0.874069 0.874067 Li\n-0.000000 0.500000 0.500000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500001 -0.000001 Fe\n0.500000 0.500000 0.499999 Sb\n0.265920 0.265920 0.265920 O\n0.255030 0.255029 0.719407 O\n0.255030 0.719407 0.255029 O\n0.719407 0.255030 0.255029 O\n0.280592 0.744970 0.744969 O\n0.744970 0.280593 0.744969 O\n0.744970 0.744971 0.280592 O\n0.734079 0.734080 0.734079 O\n",
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{
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"structure_string": "Mn4 O6 F2\n1.0\n-4.536613 0.118209 0.000000\n-0.118190 4.537232 -2.925387\n0.118190 -4.537232 -2.925387\nMn O F\n4 6 2\ndirect\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500001 0.500001 Mn\n0.000000 0.000000 0.000000 Mn\n0.812103 0.156015 0.343986 O\n0.691953 0.151905 0.847345 O\n0.691953 0.652656 0.348096 O\n0.308046 0.347346 0.651905 O\n0.308046 0.848096 0.152656 O\n0.187896 0.843987 0.656015 O\n0.794625 0.643242 0.856759 F\n0.205374 0.356759 0.143242 F\n",
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"volume": 120.34863408159453,
"volume_molar": 6.0396367892757965,
"formula_full": "Mn4 O6 F2",
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{
"id": "jvasp-52490",
"created_at": "2022-09-04T14:37:06.003028Z",
"updated_at": "2022-09-04T14:37:06.003049Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n-2.751601 4.814609 2.648142\n2.647675 -4.814609 2.751431\n2.751601 4.814609 -2.648142\nZn Cu O\n2 4 8\ndirect\n0.874982 0.749999 0.624981 Zn\n0.125018 0.250000 0.375018 Zn\n0.500000 -0.000000 0.000000 Cu\n0.500000 0.499999 -0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n-0.000000 0.499999 -0.000001 Cu\n0.835005 0.715506 0.214166 O\n0.501340 0.215507 0.380502 O\n0.714177 0.879178 -0.001329 O\n0.880506 0.379178 0.665001 O\n0.119494 0.620821 0.334998 O\n0.285822 0.120821 0.001328 O\n0.498660 0.784492 0.619497 O\n0.164995 0.284493 0.785833 O\n",
"nsites": 14,
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"density": 6.0666403016239006,
"density_atomic": 0.09970390986346664,
"volume": 140.41575720722923,
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"formula_full": "Zn2 Cu4 O8",
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{
"id": "jvasp-12557",
"created_at": "2022-09-04T14:38:14.207189Z",
"updated_at": "2022-09-04T14:38:14.207217Z",
"structure_string": "Mg4 H8\n1.0\n4.491378 -0.000000 0.000000\n-0.000000 4.926389 0.000000\n0.000000 0.000000 5.439535\nMg H\n4 8\ndirect\n0.500000 0.750000 0.834657 Mg\n0.000000 0.250000 0.665341 Mg\n0.500000 0.250000 0.165342 Mg\n0.000000 0.750000 0.334658 Mg\n0.728586 0.419255 0.889110 H\n0.228586 0.580745 0.610889 H\n0.771415 0.919255 0.610889 H\n0.271415 0.080745 0.889110 H\n0.728586 0.919255 0.110889 H\n0.228586 0.080745 0.389110 H\n0.771415 0.419255 0.389110 H\n0.271415 0.580745 0.110889 H\n",
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"density": 1.4525778226788544,
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"volume": 120.35664822883257,
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},
{
"id": "jvasp-19343",
"created_at": "2022-09-04T14:38:12.262128Z",
"updated_at": "2022-09-04T14:38:12.262154Z",
"structure_string": "Mg4 Ti4 O12\n1.0\n5.073871 0.000000 0.000000\n-0.000000 5.304473 0.000000\n0.000000 0.000000 7.453113\nMg Ti O\n4 4 12\ndirect\n0.988287 0.058505 0.250000 Mg\n0.488287 0.441495 0.750000 Mg\n0.511713 0.558504 0.250000 Mg\n0.011713 0.941495 0.750000 Mg\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.182383 0.187575 0.933339 O\n0.682383 0.312425 0.066660 O\n0.317617 0.687575 0.933339 O\n0.817617 0.812424 0.066660 O\n0.182383 0.187575 0.566660 O\n0.373840 0.942671 0.250000 O\n0.126160 0.442672 0.250000 O\n0.626160 0.057328 0.750000 O\n0.317617 0.687575 0.566660 O\n0.873839 0.557328 0.750000 O\n0.682383 0.312425 0.433340 O\n0.817617 0.812424 0.433340 O\n",
"nsites": 20,
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"formula_full": "Mg4 Ti4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-112358",
"created_at": "2022-09-04T14:38:26.137711Z",
"updated_at": "2022-09-04T14:38:26.137733Z",
"structure_string": "Li4 Ti4 Cr4 O16\n1.0\n4.950625 0.000011 -0.000001\n-0.000031 9.571740 -0.000007\n-0.000002 0.000003 5.926722\nLi Ti Cr O\n4 4 4 16\ndirect\n0.559924 0.966907 0.125000 Li\n0.559925 0.966907 0.625000 Li\n0.940074 0.466907 0.125000 Li\n0.940075 0.466907 0.624999 Li\n0.504890 0.643328 0.124999 Ti\n0.504890 0.643328 0.625000 Ti\n0.995109 0.143328 0.125000 Ti\n0.995109 0.143328 0.624999 Ti\n0.008287 0.862041 0.875000 Cr\n0.491714 0.362041 0.375000 Cr\n0.008287 0.862041 0.374999 Cr\n0.491714 0.362041 0.874999 Cr\n0.205569 0.214401 0.875000 O\n0.205570 0.214401 0.375000 O\n0.720411 0.285074 0.624999 O\n0.720411 0.285075 0.125000 O\n0.779589 0.785074 0.625000 O\n0.779588 0.785074 0.125000 O\n0.788624 0.037273 0.875000 O\n0.309391 0.457974 0.624999 O\n0.711376 0.537272 0.875000 O\n0.711376 0.537273 0.374999 O\n0.190610 0.957974 0.625000 O\n0.190610 0.957974 0.124999 O\n0.294431 0.714402 0.375000 O\n0.309390 0.457974 0.125000 O\n0.788623 0.037273 0.375000 O\n0.294430 0.714401 0.875000 O\n",
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"density_atomic": 0.09969940141484733,
"volume": 280.8442137329644,
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"formula_full": "Li4 Ti4 Cr4 O16",
"formula_reduced": "LiTiCrO4",
"formula_anonymous": "ABCD4",
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{
"id": "jvasp-43026",
"created_at": "2022-09-04T14:38:13.191987Z",
"updated_at": "2022-09-04T14:38:13.192017Z",
"structure_string": "Mn2 Al4 O8\n1.0\n5.834272 0.000000 0.000000\n2.917136 5.052687 -0.000002\n0.000000 -3.368377 4.763693\nMn Al O\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.500000 0.750000 Mn\n0.375000 0.250000 0.375000 Al\n0.375000 0.249999 0.874999 Al\n0.375000 0.750000 0.375000 Al\n0.875000 0.750000 0.375000 Al\n0.141016 0.282039 0.141018 O\n0.173054 0.217961 0.608981 O\n0.141019 0.717961 0.576947 O\n0.141019 0.717962 0.141016 O\n0.608985 0.217961 0.608981 O\n0.576946 0.282039 0.141018 O\n0.608982 0.782039 0.608984 O\n0.608982 0.782040 0.173054 O\n",
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"spacegroup": 227
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{
"id": "jvasp-106986",
"created_at": "2022-09-04T14:37:51.515860Z",
"updated_at": "2022-09-04T14:37:51.515882Z",
"structure_string": "Yb1 Ni1 O3\n1.0\n3.687804 -0.000000 0.000000\n0.000000 3.687804 0.000000\n-0.000000 -0.000000 3.687804\nYb Ni O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.499998 0.499998 0.499998 Ni\n0.499998 0.499998 -0.000000 O\n0.499998 0.000000 0.499998 O\n-0.000000 0.499998 0.499998 O\n",
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},
{
"id": "jvasp-42959",
"created_at": "2022-09-04T14:35:54.893033Z",
"updated_at": "2022-09-04T14:35:54.893064Z",
"structure_string": "Li4 Mn3 Sb1 O8\n1.0\n6.027577 -0.012922 -0.011768\n2.876177 5.297330 -0.011743\n2.879935 1.709712 5.012933\nLi Mn Sb O\n4 3 1 8\ndirect\n0.500001 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 -0.000000 Li\n0.000001 -0.000000 0.500000 Li\n0.500001 0.000000 0.499999 Mn\n0.000001 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Sb\n0.265025 0.265090 0.265216 O\n0.763672 0.230520 0.763699 O\n0.230515 0.763691 0.763712 O\n0.734977 0.734910 0.734783 O\n0.763630 0.763634 0.230543 O\n0.236330 0.769481 0.236301 O\n0.769487 0.236309 0.236287 O\n0.236372 0.236366 0.769456 O\n",
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"formula_full": "Li4 Mn3 Sb1 O8",
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{
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"structure_string": "Ti4 C3 N1\n1.0\n3.017077 0.000762 9.650224\n1.474009 2.632500 9.650224\n0.001300 0.000762 10.110865\nTi C N\n4 3 1\ndirect\n0.874700 0.874697 0.874697 Ti\n0.125302 0.125301 0.125301 Ti\n0.375663 0.375662 0.375662 Ti\n0.624339 0.624337 0.624337 Ti\n0.251118 0.251118 0.251117 C\n0.500001 0.499999 0.499999 C\n0.748884 0.748881 0.748881 C\n0.000000 0.000000 0.000000 N\n",
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},
{
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"created_at": "2022-09-04T14:38:45.854871Z",
"updated_at": "2022-09-04T14:38:45.854896Z",
"structure_string": "Mg2 Ni4 O8\n1.0\n5.130938 -0.000264 -2.755573\n-1.480368 4.912599 -2.755573\n-0.172830 -0.232374 5.832499\nMg Ni O\n2 4 8\ndirect\n0.375003 0.625002 0.750002 Mg\n0.624998 0.375000 0.250001 Mg\n0.000000 0.000001 0.500001 Ni\n-0.000000 0.500000 0.000001 Ni\n0.500000 0.000001 0.500001 Ni\n-0.000000 -0.000000 0.000000 Ni\n0.763457 0.789298 0.526869 O\n0.762425 0.236587 0.973153 O\n0.210703 0.236541 0.973127 O\n0.236544 0.210704 0.473133 O\n0.236585 0.762435 0.473151 O\n0.237576 0.763416 0.026850 O\n0.763416 0.237567 0.526850 O\n0.789297 0.763461 0.026875 O\n",
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"formula_full": "Mg2 Ni4 O8",
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"spacegroup": 227
},
{
"id": "jvasp-9641",
"created_at": "2022-09-04T14:37:20.041494Z",
"updated_at": "2022-09-04T14:37:20.041521Z",
"structure_string": "Al2 Cu4 O8\n1.0\n5.082086 0.042206 2.865809\n1.693557 4.791789 2.865809\n0.059160 0.042206 5.834121\nAl Cu O\n2 4 8\ndirect\n0.625007 0.625007 0.625006 Al\n0.374994 0.374994 0.374993 Al\n0.000000 0.500000 -0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 -0.000000 Cu\n-0.000000 0.000000 0.500000 Cu\n0.245050 0.751658 0.751656 O\n0.248343 0.248344 0.754950 O\n0.248344 0.754951 0.248343 O\n0.248341 0.248341 0.248341 O\n0.751658 0.751658 0.245049 O\n0.754951 0.248344 0.248343 O\n0.751657 0.245051 0.751656 O\n0.751660 0.751660 0.751658 O\n",
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"spacegroup": 227
}
]
}