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{
"id": "jvasp-12451",
"created_at": "2022-09-04T14:37:26.997870Z",
"updated_at": "2022-09-04T14:37:26.997896Z",
"structure_string": "P2 Pb3 O8\n1.0\n5.130574 0.003075 5.430064\n2.161572 4.653001 5.430064\n0.004816 0.003075 7.470500\nP Pb O\n2 3 8\ndirect\n0.595772 0.595770 0.595772 P\n0.404228 0.404227 0.404228 P\n0.789289 0.789287 0.789289 Pb\n0.210711 0.210710 0.210711 Pb\n0.000000 0.000000 0.000000 Pb\n0.723350 0.723349 0.262362 O\n0.723351 0.262360 0.723350 O\n0.262363 0.723349 0.723350 O\n0.737638 0.276649 0.276650 O\n0.276651 0.276649 0.737638 O\n0.328001 0.328000 0.328001 O\n0.671999 0.671997 0.671999 O\n0.276650 0.737637 0.276650 O\n",
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{
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"structure_string": "Mg2 Mn3 O8\n1.0\n4.635697 0.032605 -1.387365\n-0.838534 4.983718 -2.684730\n-0.011741 -0.139875 5.843021\nMg Mn O\n2 3 8\ndirect\n0.650239 0.722763 0.445525 Mg\n0.349762 0.277240 0.554477 Mg\n0.500001 1.000000 0.000001 Mn\n1.000000 0.739299 0.000002 Mn\n1.000000 0.260703 0.000002 Mn\n0.071627 0.392605 0.785209 O\n0.928375 0.607396 0.214793 O\n0.091095 0.894773 0.789542 O\n0.908907 0.105229 0.210459 O\n0.398670 0.340313 0.226844 O\n0.398671 0.886532 0.226844 O\n0.601332 0.113469 0.773158 O\n0.601333 0.659689 0.773158 O\n",
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"spacegroup": 12
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{
"id": "jvasp-46540",
"created_at": "2022-09-04T14:37:27.301382Z",
"updated_at": "2022-09-04T14:37:27.301403Z",
"structure_string": "Mg4 Mn6 O16\n1.0\n2.899860 5.694973 0.000000\n-2.899860 5.694973 0.000000\n0.000000 0.000000 8.341550\nMg Mn O\n4 6 16\ndirect\n0.143663 0.143663 0.607210 Mg\n0.356336 0.356336 0.107210 Mg\n0.643663 0.643663 0.892790 Mg\n0.856336 0.856336 0.392790 Mg\n0.870801 0.370801 0.250000 Mn\n0.500000 0.500000 0.500000 Mn\n0.629199 0.129199 0.750000 Mn\n0.129199 0.629199 0.750000 Mn\n0.370801 0.870801 0.250000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000380 -0.000380 0.235015 O\n0.883511 0.344982 0.025862 O\n0.655017 0.116489 0.974138 O\n0.500380 0.500380 0.735015 O\n0.725478 0.725478 0.238086 O\n0.499620 0.499620 0.264985 O\n0.774521 0.774521 0.738086 O\n0.116489 0.655017 0.974138 O\n0.274522 0.274522 0.761914 O\n0.000380 0.000380 0.764985 O\n0.344982 0.883511 0.025862 O\n0.616489 0.155017 0.525862 O\n0.383511 0.844982 0.474138 O\n0.155017 0.616489 0.525862 O\n0.225478 0.225478 0.261914 O\n0.844982 0.383511 0.474138 O\n",
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"formula_full": "Mg4 Mn6 O16",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 64
},
{
"id": "jvasp-42825",
"created_at": "2022-09-04T14:37:30.533634Z",
"updated_at": "2022-09-04T14:37:30.533663Z",
"structure_string": "V6 P4 O16\n1.0\n0.000000 6.011900 0.053807\n4.805148 0.000000 0.000000\n0.000000 -0.218855 -10.484519\nV P O\n6 4 16\ndirect\n0.245618 0.489620 0.774581 V\n0.245619 0.010380 0.274581 V\n0.500000 0.500000 0.500000 V\n0.500000 0.000000 -0.000000 V\n0.754381 0.989620 0.725419 V\n0.754381 0.510380 0.225419 V\n0.751210 0.075017 0.404521 P\n0.751209 0.424983 0.904521 P\n0.248789 0.924983 0.595479 P\n0.248790 0.575018 0.095479 P\n0.540647 0.268591 0.838321 O\n0.744512 0.314675 0.043339 O\n0.744511 0.185325 0.543339 O\n0.730360 0.756631 0.397588 O\n0.730360 0.743370 0.897588 O\n0.540647 0.231409 0.338321 O\n0.459352 0.731409 0.161678 O\n0.255488 0.685326 0.956661 O\n0.269640 0.256631 0.102412 O\n0.269639 0.243370 0.602412 O\n0.255488 0.814675 0.456661 O\n0.946974 0.306675 0.829295 O\n0.053025 0.693326 0.170705 O\n0.053025 0.806675 0.670705 O\n0.459352 0.768592 0.661678 O\n0.946975 0.193325 0.329295 O\n",
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{
"id": "jvasp-50685",
"created_at": "2022-09-04T14:37:28.257081Z",
"updated_at": "2022-09-04T14:37:28.257104Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.372951 0.445241 -0.197559\n2.675782 5.191878 -0.299503\n1.365260 0.864496 5.339288\nLi Cu F\n2 3 8\ndirect\n0.323035 0.421343 0.821264 Li\n0.548603 0.708528 0.126583 Li\n0.054236 0.293008 0.357911 Cu\n-0.008212 0.992706 0.015512 Cu\n0.735580 0.905194 0.598320 Cu\n0.363285 0.128499 0.088234 F\n0.326143 0.228001 0.564660 F\n0.132155 0.813556 0.327358 F\n0.352493 0.717129 0.865494 F\n0.755709 0.309470 0.196383 F\n0.795628 0.162050 0.719797 F\n0.721580 0.662282 0.431055 F\n0.899583 0.658242 0.887437 F\n",
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"density_atomic": 0.08981956702327844,
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"formula_anonymous": "A2B3C8",
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"spacegroup": 1
},
{
"id": "jvasp-30638",
"created_at": "2022-09-04T14:37:28.855334Z",
"updated_at": "2022-09-04T14:37:28.855355Z",
"structure_string": "Mg2 Sn3 O8\n1.0\n5.294272 0.296739 -1.102744\n-0.906675 5.388699 -2.902893\n0.327890 -0.323726 5.891264\nMg Sn O\n2 3 8\ndirect\n0.576609 0.704629 0.409258 Mg\n0.423392 0.295372 0.590744 Mg\n0.500000 0.999999 0.000001 Sn\n0.000001 0.742200 0.999998 Sn\n0.000000 0.257798 0.999998 Sn\n0.134968 0.394014 0.788030 O\n0.865031 0.605985 0.211971 O\n0.136004 0.893812 0.787623 O\n0.863996 0.106188 0.212376 O\n0.362566 0.352706 0.250430 O\n0.362567 0.897724 0.250430 O\n0.637433 0.102275 0.749570 O\n0.637433 0.647294 0.749571 O\n",
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"formula_full": "Mg2 Sn3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-58194",
"created_at": "2022-09-04T14:37:29.197319Z",
"updated_at": "2022-09-04T14:37:29.197348Z",
"structure_string": "Ba2 Sb3 O8\n1.0\n4.137922 0.000000 0.000000\n-0.000000 4.137922 -0.000000\n0.000000 0.000000 11.556200\nBa Sb O\n2 3 8\ndirect\n0.500000 0.500000 0.187889 Ba\n0.500000 0.500000 0.812111 Ba\n0.000000 0.000000 0.371306 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.000000 0.628694 Sb\n0.000000 0.500000 0.346246 O\n0.500000 0.000000 0.346246 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.177315 O\n0.000000 0.500000 0.653754 O\n0.500000 0.000000 0.653754 O\n0.000000 0.000000 0.822685 O\n0.000000 0.500000 0.000000 O\n",
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"volume": 197.8698612924343,
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"formula_full": "Ba2 Sb3 O8",
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"formula_anonymous": "A2B3C8",
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},
{
"id": "jvasp-11573",
"created_at": "2022-09-04T14:37:20.021147Z",
"updated_at": "2022-09-04T14:37:20.021174Z",
"structure_string": "Ca2 Co3 O8\n1.0\n4.715092 0.004466 -1.464399\n-0.850320 5.053760 -2.722461\n-0.009625 -0.011111 6.167101\nCa Co O\n2 3 8\ndirect\n0.670934 0.725404 0.450805 Ca\n0.329066 0.274598 0.549195 Ca\n0.500000 0.999999 0.000000 Co\n0.999999 0.743267 0.000000 Co\n0.999999 0.256734 0.000000 Co\n0.033596 0.397095 0.794189 O\n0.966404 0.602905 0.205811 O\n0.097857 0.904367 0.808734 O\n0.902144 0.095633 0.191266 O\n0.389496 0.320031 0.196369 O\n0.389496 0.876339 0.196369 O\n0.610505 0.123661 0.803632 O\n0.610505 0.679970 0.803632 O\n",
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"formula_full": "Ca2 Co3 O8",
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{
"id": "jvasp-27669",
"created_at": "2022-09-04T14:37:28.327017Z",
"updated_at": "2022-09-04T14:37:28.327044Z",
"structure_string": "Ca4 Ni6 O16\n1.0\n2.932932 -5.079986 -0.000000\n2.932932 5.079986 -0.000000\n-0.000000 0.000000 10.353581\nCa Ni O\n4 6 16\ndirect\n0.666667 0.333333 0.973443 Ca\n0.333333 0.666667 0.473443 Ca\n0.666667 0.333333 0.563850 Ca\n0.333333 0.666667 0.063850 Ca\n0.164977 0.329953 0.753423 Ni\n0.835023 0.164976 0.253423 Ni\n0.329953 0.164977 0.253423 Ni\n0.835023 0.670046 0.253423 Ni\n0.670046 0.835023 0.753423 Ni\n0.164976 0.835023 0.753423 Ni\n0.478790 0.521209 0.654821 O\n0.957582 0.478790 0.154821 O\n0.333333 0.666667 0.844576 O\n0.000000 0.000000 0.161355 O\n0.000000 0.000000 0.661355 O\n0.521209 0.478790 0.154821 O\n0.042417 0.521209 0.654821 O\n0.151572 0.848427 0.346179 O\n0.151573 0.303146 0.346179 O\n0.303146 0.151573 0.846179 O\n0.848427 0.151572 0.846179 O\n0.478790 0.957582 0.654821 O\n0.696854 0.848427 0.346179 O\n0.848427 0.696854 0.846179 O\n0.521209 0.042417 0.154821 O\n0.666667 0.333333 0.344576 O\n",
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{
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"created_at": "2022-09-04T14:37:03.240702Z",
"updated_at": "2022-09-04T14:37:03.240728Z",
"structure_string": "Ti3 Zn2 O8\n1.0\n5.881013 0.071791 0.050764\n3.002680 5.200794 0.000000\n3.002680 1.733598 4.903356\nTi Zn O\n3 2 8\ndirect\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.971825 0.009392 0.009391 Zn\n0.278174 0.240608 0.240608 Zn\n0.415355 0.372985 0.372985 O\n0.415354 0.372985 0.838675 O\n0.415355 0.838674 0.372985 O\n0.854817 0.381728 0.381728 O\n0.395182 0.868272 0.868273 O\n0.834645 0.877014 0.411325 O\n0.834645 0.411325 0.877015 O\n0.834645 0.877014 0.877015 O\n",
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{
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"created_at": "2022-09-04T14:37:02.483001Z",
"updated_at": "2022-09-04T14:37:02.483021Z",
"structure_string": "Na2 Mn3 Cl8\n1.0\n6.507051 0.003270 4.242128\n2.300097 6.086975 4.242128\n0.004729 0.003270 7.767710\nNa Mn Cl\n2 3 8\ndirect\n0.158826 0.158826 0.158826 Na\n0.841174 0.841175 0.841174 Na\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.406265 0.406266 0.406265 Cl\n0.593735 0.593735 0.593735 Cl\n0.899117 0.420855 0.899117 Cl\n0.899117 0.899118 0.420855 Cl\n0.420855 0.899118 0.899117 Cl\n0.579145 0.100883 0.100883 Cl\n0.100883 0.579145 0.100883 Cl\n0.100883 0.100883 0.579145 Cl\n",
"nsites": 13,
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],
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"formula_full": "Na2 Mn3 Cl8",
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{
"id": "jvasp-11803",
"created_at": "2022-09-04T14:37:00.635571Z",
"updated_at": "2022-09-04T14:37:00.635596Z",
"structure_string": "Ba3 Mn2 O8\n1.0\n5.362059 0.004197 5.853876\n2.278615 4.853824 5.853876\n0.006602 0.004197 7.938482\nBa Mn O\n3 2 8\ndirect\n0.793087 0.793088 0.793089 Ba\n0.206912 0.206912 0.206913 Ba\n0.000000 0.000000 0.000000 Ba\n0.592602 0.592603 0.592604 Mn\n0.407397 0.407397 0.407398 Mn\n0.670784 0.670785 0.670786 O\n0.329214 0.329215 0.329215 O\n0.273258 0.757909 0.273259 O\n0.757909 0.273259 0.273259 O\n0.273258 0.273259 0.757909 O\n0.726741 0.726742 0.242092 O\n0.242090 0.726742 0.726743 O\n0.726741 0.242092 0.726742 O\n",
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}
]
}