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{
"id": "jvasp-20959",
"created_at": "2022-09-04T14:38:29.429890Z",
"updated_at": "2022-09-04T14:38:29.429923Z",
"structure_string": "Y4 Al12 Ni4\n1.0\n4.061660 0.000000 0.000000\n-0.000000 8.164981 0.000000\n0.000000 0.000000 10.662783\nY Al Ni\n4 12 4\ndirect\n0.250000 0.684856 0.509122 Y\n0.750000 0.815143 0.009123 Y\n0.250000 0.184856 0.990877 Y\n0.750000 0.315143 0.490877 Y\n0.750000 0.642561 0.721201 Al\n0.250000 0.884792 0.787826 Al\n0.250000 0.357439 0.278799 Al\n0.750000 0.142561 0.778799 Al\n0.250000 0.857439 0.221201 Al\n0.750000 0.615208 0.287826 Al\n0.250000 0.384791 0.712173 Al\n0.750000 0.115209 0.212174 Al\n0.250000 0.556028 0.082877 Al\n0.750000 0.443972 0.917122 Al\n0.250000 0.056028 0.417122 Al\n0.750000 0.943972 0.582877 Al\n0.750000 0.395509 0.143799 Ni\n0.750000 0.895509 0.356201 Ni\n0.250000 0.104491 0.643799 Ni\n0.250000 0.604491 0.856201 Ni\n",
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{
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"created_at": "2022-09-04T14:38:12.052681Z",
"updated_at": "2022-09-04T14:38:12.052706Z",
"structure_string": "Sr4 Cd2 W2 O12\n1.0\n5.813143 0.000000 0.000000\n0.000000 5.956277 0.000000\n0.000000 0.000000 8.268612\nSr Cd W O\n4 2 2 12\ndirect\n0.000000 0.511715 0.256893 Sr\n0.000000 0.511715 0.743107 Sr\n0.500000 0.950287 0.243107 Sr\n0.500000 0.950287 0.756893 Sr\n0.500000 0.464848 0.000000 Cd\n0.000000 -0.002849 0.500000 Cd\n0.000000 0.974363 0.000000 W\n0.500000 0.487636 0.500000 W\n0.232474 0.736877 0.000000 O\n0.767526 0.736877 0.000000 O\n0.500000 0.506072 0.732624 O\n0.261182 0.269161 0.500000 O\n0.738818 0.269161 0.500000 O\n0.267526 0.725123 0.500000 O\n0.732473 0.725123 0.500000 O\n0.000000 0.955930 0.232627 O\n0.000000 0.955930 0.767373 O\n0.500000 0.506072 0.267376 O\n0.238821 0.192838 0.000000 O\n0.761179 0.192838 0.000000 O\n",
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{
"id": "jvasp-44753",
"created_at": "2022-09-04T14:38:12.578706Z",
"updated_at": "2022-09-04T14:38:12.578725Z",
"structure_string": "Li5 Mn2 V3 O10\n1.0\n4.948334 0.017368 -0.057490\n-1.036444 4.916303 -0.030476\n-1.810784 -2.492769 7.201900\nLi Mn V O\n5 2 3 10\ndirect\n0.213079 0.928005 0.419593 Li\n0.389379 0.284391 0.766339 Li\n0.500000 0.500000 0.500000 Li\n0.610621 0.715608 0.233661 Li\n0.786922 0.071995 0.580406 Li\n0.108471 0.697505 0.687942 Mn\n0.891530 0.302495 0.312058 Mn\n0.259539 0.080349 0.087301 V\n0.000000 0.500000 -0.000000 V\n0.740461 0.919650 0.912698 V\n0.659568 0.285937 0.055872 O\n0.059744 0.122519 0.846738 O\n0.340432 0.714062 0.944128 O\n0.134728 0.300139 0.536541 O\n0.233343 0.465922 0.233355 O\n0.460350 0.908246 0.671262 O\n0.539651 0.091754 0.328738 O\n0.766658 0.534077 0.766644 O\n0.865273 0.699861 0.463459 O\n0.940256 0.877480 0.153261 O\n",
"nsites": 20,
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"elements": [
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"volume": 174.29863673527862,
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"formula_full": "Li5 Mn2 V3 O10",
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{
"id": "jvasp-46176",
"created_at": "2022-09-04T14:38:12.560725Z",
"updated_at": "2022-09-04T14:38:12.560751Z",
"structure_string": "Hf4 Cr4 O12\n1.0\n4.849955 -0.000000 0.000000\n0.000000 5.303188 0.000000\n0.000000 0.000000 9.202270\nHf Cr O\n4 4 12\ndirect\n0.046357 0.953677 0.750000 Hf\n0.453643 0.453677 0.750000 Hf\n0.546358 0.546324 0.250000 Hf\n0.953644 0.046323 0.250000 Hf\n0.000000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.788947 0.779717 0.100701 O\n0.711054 0.279717 0.399299 O\n0.711054 0.279717 0.100701 O\n0.685644 0.130471 0.750000 O\n0.314357 0.869529 0.250000 O\n0.211054 0.220283 0.600701 O\n0.288947 0.720284 0.600701 O\n0.211054 0.220283 0.899299 O\n0.788947 0.779717 0.399299 O\n0.185644 0.369529 0.250000 O\n0.288947 0.720284 0.899299 O\n0.814357 0.630471 0.750000 O\n",
"nsites": 20,
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"density_atomic": 0.08450069710329275,
"volume": 236.6844379467333,
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"formula_full": "Hf4 Cr4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-44780",
"created_at": "2022-09-04T14:38:12.458484Z",
"updated_at": "2022-09-04T14:38:12.458505Z",
"structure_string": "Li4 Mn4 F12\n1.0\n0.000000 3.523390 -0.072376\n9.930001 0.000000 0.000000\n0.000000 -0.148651 -7.218336\nLi Mn F\n4 4 12\ndirect\n0.250000 0.520385 0.835035 Li\n0.249999 0.979615 0.335035 Li\n0.750001 0.020385 0.664966 Li\n0.750001 0.479615 0.164966 Li\n0.249851 0.221280 0.961729 Mn\n0.249851 0.278720 0.461729 Mn\n0.750149 0.721280 0.538272 Mn\n0.750149 0.778720 0.038272 Mn\n0.750486 0.651749 0.270165 F\n0.749817 0.370618 0.390964 F\n0.750486 0.848251 0.770165 F\n0.749817 0.129382 0.890964 F\n0.250183 0.870618 0.109037 F\n0.250018 0.412612 0.087434 F\n0.250184 0.629382 0.609037 F\n0.249514 0.348251 0.729836 F\n0.749982 0.587388 0.912567 F\n0.250018 0.087388 0.587434 F\n0.249514 0.151749 0.229836 F\n0.749982 0.912612 0.412567 F\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.07915880224839672,
"volume": 252.65667786686453,
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"formula_full": "Li4 Mn4 F12",
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"spacegroup": 62
},
{
"id": "jvasp-44243",
"created_at": "2022-09-04T14:38:12.405583Z",
"updated_at": "2022-09-04T14:38:12.405614Z",
"structure_string": "Li10 Mn2 O8\n1.0\n4.955113 0.000000 0.000000\n0.000000 5.070989 0.000000\n0.000000 0.000000 7.272756\nLi Mn O\n10 2 8\ndirect\n0.939804 0.078544 0.325685 Li\n0.275051 0.418569 0.815154 Li\n0.275051 0.418569 0.184846 Li\n0.439805 0.921456 0.825685 Li\n0.439805 0.921456 0.174315 Li\n0.229955 0.667953 0.500000 Li\n0.775051 0.581432 0.315154 Li\n0.775051 0.581432 0.684847 Li\n0.939804 0.078544 0.674316 Li\n0.729955 0.332047 0.000000 Li\n0.981228 0.845818 0.000000 Mn\n0.481228 0.154182 0.500000 Mn\n0.099899 0.756895 0.758691 O\n0.631663 0.700332 0.000000 O\n0.619691 0.809465 0.500000 O\n0.599899 0.243105 0.258690 O\n0.599899 0.243105 0.741310 O\n0.131664 0.299668 0.500000 O\n0.119691 0.190535 0.000000 O\n0.099899 0.756895 0.241310 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Li-Mn-O",
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"volume": 182.74489287043556,
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"formula_full": "Li10 Mn2 O8",
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"spacegroup": 31
},
{
"id": "jvasp-19366",
"created_at": "2022-09-04T14:38:11.968294Z",
"updated_at": "2022-09-04T14:38:11.968324Z",
"structure_string": "Ca4 Bi2 Sb2 O12\n1.0\n0.000000 5.751204 0.007590\n8.187316 0.000000 0.000000\n0.000000 -0.052250 -5.962891\nCa Bi Sb O\n4 2 2 12\ndirect\n0.492037 0.250000 0.556681 Ca\n0.507962 0.750000 0.443319 Ca\n0.007363 0.250000 0.053788 Ca\n0.992636 0.750000 0.946212 Ca\n0.500000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n-0.000000 0.500000 0.500000 Sb\n-0.000000 0.000000 0.500000 Sb\n0.289788 0.438697 0.335084 O\n0.641785 0.250000 0.922314 O\n0.710211 0.938697 0.664916 O\n0.117196 0.750000 0.557028 O\n0.158436 0.059206 0.788502 O\n0.841564 0.940794 0.211498 O\n0.158436 0.440794 0.788502 O\n0.289788 0.061303 0.335084 O\n0.882803 0.250000 0.442972 O\n0.710211 0.561303 0.664916 O\n0.841564 0.559206 0.211498 O\n0.358214 0.750000 0.077686 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.07123244013395486,
"volume": 280.7709515831462,
"volume_molar": 8.454210958764255,
"formula_full": "Ca4 Bi2 Sb2 O12",
"formula_reduced": "Ca2BiSbO6",
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"spacegroup": 11
},
{
"id": "jvasp-26825",
"created_at": "2022-09-04T14:38:28.444432Z",
"updated_at": "2022-09-04T14:38:28.444444Z",
"structure_string": "Mg3 Nb6 O11\n1.0\n3.054215 -5.290055 0.000000\n3.054215 5.290055 -0.000000\n0.000000 0.000000 7.541699\nMg Nb O\n3 6 11\ndirect\n0.000000 0.000000 0.500000 Mg\n0.333332 0.666666 0.423506 Mg\n0.666666 0.333332 0.576494 Mg\n0.154676 0.309354 0.846551 Nb\n0.154676 0.845322 0.846551 Nb\n0.690645 0.845322 0.846551 Nb\n0.309354 0.154676 0.153450 Nb\n0.845322 0.154676 0.153450 Nb\n0.845322 0.690645 0.153450 Nb\n0.843710 0.687422 0.671915 O\n0.843710 0.156289 0.671915 O\n0.312577 0.156289 0.671915 O\n0.687422 0.843710 0.328085 O\n0.499999 -0.000000 0.000000 O\n0.156289 0.312577 0.328085 O\n-0.000000 0.499999 0.000000 O\n0.499999 0.499999 0.000000 O\n0.333332 0.666666 0.685966 O\n0.156289 0.843710 0.328085 O\n0.666666 0.333332 0.314034 O\n",
"nsites": 20,
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"density": 5.494294264577498,
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"volume": 243.70193857211854,
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"formula_full": "Mg3 Nb6 O11",
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"formula_anonymous": "A3B6C11",
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"spacegroup": 164
},
{
"id": "jvasp-55798",
"created_at": "2022-09-04T14:38:19.396422Z",
"updated_at": "2022-09-04T14:38:19.396444Z",
"structure_string": "Lu4 Mn4 O12\n1.0\n5.176951 0.000000 0.000000\n-0.000000 5.608394 0.000000\n0.000000 0.000000 7.476994\nLu Mn O\n4 4 12\ndirect\n0.022185 0.920583 0.750000 Lu\n0.522185 0.579416 0.250000 Lu\n0.477815 0.420583 0.750000 Lu\n0.977815 0.079416 0.250000 Lu\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.623685 0.044644 0.750000 O\n0.123685 0.455356 0.250000 O\n0.691628 0.313655 0.061169 O\n0.191629 0.186344 0.938831 O\n0.808371 0.813655 0.438831 O\n0.191629 0.186344 0.561168 O\n0.308371 0.686344 0.938831 O\n0.808371 0.813655 0.061169 O\n0.876315 0.544643 0.750000 O\n0.691628 0.313655 0.438831 O\n0.308371 0.686344 0.561168 O\n0.376315 0.955356 0.250000 O\n",
"nsites": 20,
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"elements": [
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"formula_full": "Lu4 Mn4 O12",
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"spacegroup": 62
},
{
"id": "jvasp-55672",
"created_at": "2022-09-04T14:38:12.345196Z",
"updated_at": "2022-09-04T14:38:12.345223Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611256 0.092565\n6.942064 0.000000 0.000000\n0.000000 -1.846377 -12.505570\nNb Se Br\n4 4 12\ndirect\n0.071675 0.642351 0.149587 Nb\n0.928326 0.642351 0.350412 Nb\n0.928325 0.357648 0.850412 Nb\n0.071674 0.357648 0.649587 Nb\n0.166051 0.083500 0.800305 Se\n0.166051 0.916500 0.300305 Se\n0.833949 0.916500 0.199694 Se\n0.833949 0.083500 0.699694 Se\n0.158372 0.687796 0.543881 Br\n0.158372 0.312204 0.043881 Br\n0.257294 0.564803 0.807365 Br\n0.742706 0.564803 0.692634 Br\n0.742707 0.435196 0.192634 Br\n0.634493 0.799097 0.426688 Br\n0.365507 0.200903 0.573312 Br\n0.634493 0.200903 0.926688 Br\n0.841628 0.687796 0.956119 Br\n0.365507 0.799097 0.073312 Br\n0.257294 0.435196 0.307365 Br\n0.841628 0.312204 0.456119 Br\n",
"nsites": 20,
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"elements": [
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],
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"volume": 572.7662004268358,
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"formula_full": "Nb4 Se4 Br12",
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"spacegroup": 13
},
{
"id": "jvasp-34436",
"created_at": "2022-09-04T14:38:12.308226Z",
"updated_at": "2022-09-04T14:38:12.308237Z",
"structure_string": "Te4 Pb4 O12\n1.0\n5.366830 0.000000 0.000000\n-0.000000 5.366830 -0.000000\n-0.000000 0.000000 12.018337\nTe Pb O\n4 4 12\ndirect\n0.252863 0.256932 0.487694 Te\n0.256932 0.747137 0.237694 Te\n0.747137 0.743068 0.987695 Te\n0.743068 0.252863 0.737695 Te\n0.751294 0.243570 0.252223 Pb\n0.243570 0.248706 0.002223 Pb\n0.248706 0.756430 0.752223 Pb\n0.756430 0.751294 0.502223 Pb\n0.605978 0.978746 0.088385 O\n0.978746 0.394022 0.838385 O\n0.877822 0.521757 0.096349 O\n0.122178 0.478243 0.596349 O\n0.021253 0.605978 0.338385 O\n0.521757 0.122178 0.846350 O\n0.119713 0.066478 0.200548 O\n0.478243 0.877822 0.346349 O\n0.880287 0.933522 0.700548 O\n0.394022 0.021253 0.588385 O\n0.066478 0.880287 0.950548 O\n0.933522 0.119713 0.450548 O\n",
"nsites": 20,
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"volume": 346.1625291085321,
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"formula_full": "Te4 Pb4 O12",
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},
{
"id": "jvasp-44129",
"created_at": "2022-09-04T14:38:18.350828Z",
"updated_at": "2022-09-04T14:38:18.350840Z",
"structure_string": "Li4 Mn4 F12\n1.0\n4.875181 4.433899 0.125863\n-4.875181 4.433899 -0.125863\n-0.453923 0.000000 5.657498\nLi Mn F\n4 4 12\ndirect\n0.334026 0.665974 0.910056 Li\n0.330188 0.330188 0.500000 Li\n0.669813 0.669812 0.500000 Li\n0.665975 0.334026 0.089944 Li\n0.233191 0.766810 0.337147 Mn\n0.187870 0.187870 0.000000 Mn\n0.812131 0.812131 0.000000 Mn\n0.766810 0.233190 0.662854 Mn\n0.921791 0.718146 0.338240 F\n0.281855 0.078209 0.338240 F\n0.474364 0.228045 0.848795 F\n0.771955 0.525637 0.848795 F\n0.228045 0.474363 0.151206 F\n0.379008 0.620992 0.606172 F\n0.078210 0.281854 0.661761 F\n0.718146 0.921791 0.661761 F\n0.620993 0.379008 0.393828 F\n0.140438 0.859562 0.946681 F\n0.525637 0.771955 0.151206 F\n0.859563 0.140438 0.053320 F\n",
"nsites": 20,
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"formula_full": "Li4 Mn4 F12",
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"spacegroup": 12
}
]
}