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{
"id": "jvasp-10913",
"created_at": "2022-09-04T14:37:18.414536Z",
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"structure_string": "Ca2 Bi2 As2 O12\n1.0\n0.000000 7.048916 0.133852\n5.164633 0.000000 0.000000\n0.000000 -1.873016 -7.247867\nCa Bi As O\n2 2 2 12\ndirect\n0.243246 0.775456 0.067616 Ca\n0.756755 0.275456 0.932385 Ca\n0.594303 0.220629 0.412951 Bi\n0.405698 0.720628 0.587049 Bi\n0.786470 0.804081 0.223127 As\n0.213530 0.304081 0.776874 As\n0.431115 0.484594 0.870567 O\n0.077019 0.372208 0.926498 O\n0.316175 0.999340 0.367466 O\n0.765448 0.472234 0.231351 O\n0.607141 0.023192 0.683059 O\n0.147049 0.460237 0.561929 O\n0.683825 0.499341 0.632535 O\n0.922982 0.872208 0.073503 O\n0.568885 0.984594 0.129433 O\n0.392860 0.523192 0.316942 O\n0.234552 0.972234 0.768650 O\n0.852951 0.960236 0.438072 O\n",
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{
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"updated_at": "2022-09-04T14:37:17.079166Z",
"structure_string": "Mg2 Bi2 P2 O12\n1.0\n0.000000 6.233951 0.149378\n5.206130 0.000000 0.000000\n0.000000 -2.849038 -7.369461\nMg Bi P O\n2 2 2 12\ndirect\n0.878826 0.250000 0.082847 Mg\n0.121173 0.750000 0.917153 Mg\n0.765741 0.750000 0.440843 Bi\n0.234258 0.250000 0.559156 Bi\n0.384502 0.250000 0.177928 P\n0.615497 0.750000 0.822071 P\n0.488339 0.750000 0.608786 O\n0.220000 0.016155 0.119597 O\n0.983197 0.476358 0.328553 O\n0.983197 0.023642 0.328553 O\n0.511660 0.250000 0.391213 O\n0.559111 0.250000 0.087699 O\n0.440888 0.750000 0.912301 O\n0.780000 0.983845 0.880402 O\n0.780000 0.516155 0.880402 O\n0.016802 0.976358 0.671447 O\n0.016802 0.523642 0.671447 O\n0.220000 0.483845 0.119597 O\n",
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"volume": 236.95843953144907,
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{
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"created_at": "2022-09-04T14:36:12.934292Z",
"updated_at": "2022-09-04T14:36:12.934315Z",
"structure_string": "K4 U4 Cr4 O24\n1.0\n6.408733 0.000000 -1.611873\n0.000000 8.353596 0.000000\n0.007423 0.000000 10.428924\nK U Cr O\n4 4 4 24\ndirect\n0.960412 0.732256 0.150911 K\n0.039588 0.232256 0.349089 K\n0.039587 0.267744 0.849089 K\n0.960411 0.767745 0.650910 K\n0.483172 0.023462 0.177743 U\n0.516827 0.523462 0.322257 U\n0.516827 0.976539 0.822257 U\n0.483172 0.476539 0.677742 U\n0.377028 0.643021 0.946642 Cr\n0.622971 0.143021 0.553358 Cr\n0.622971 0.356980 0.053358 Cr\n0.377028 0.856980 0.446642 Cr\n0.533919 0.157570 0.991407 O\n0.134904 0.868177 0.444164 O\n0.865096 0.368177 0.055836 O\n0.201841 0.430210 0.625093 O\n0.798157 0.930211 0.874907 O\n0.798158 0.569790 0.374907 O\n0.201842 0.069790 0.125093 O\n0.533919 0.342430 0.491407 O\n0.466080 0.842431 0.008593 O\n0.466080 0.657570 0.508592 O\n0.764253 0.521486 0.736516 O\n0.408822 0.791557 0.284712 O\n0.235746 0.478515 0.263485 O\n0.764253 0.978515 0.236515 O\n0.591177 0.208443 0.715287 O\n0.408822 0.708444 0.784712 O\n0.134903 0.631823 0.944163 O\n0.591177 0.291557 0.215288 O\n0.450702 0.063656 0.396219 O\n0.549297 0.563656 0.103781 O\n0.549297 0.936345 0.603781 O\n0.450702 0.436345 0.896218 O\n0.235746 0.021486 0.763484 O\n0.865095 0.131823 0.555836 O\n",
"nsites": 36,
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"formula_full": "K4 U4 Cr4 O24",
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},
{
"id": "jvasp-85934",
"created_at": "2022-09-04T14:36:21.892093Z",
"updated_at": "2022-09-04T14:36:21.892114Z",
"structure_string": "Li2 U2 As2 O12\n1.0\n5.021007 -0.003429 -0.651124\n-1.397828 5.203560 0.009631\n0.015470 0.078432 10.107198\nLi U As O\n2 2 2 12\ndirect\n0.953809 0.561533 0.226626 Li\n0.046191 0.438467 0.773374 Li\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.411857 0.015847 0.741312 As\n0.588143 0.984153 0.258688 As\n0.183374 0.824821 0.836995 O\n0.538202 0.172897 0.382077 O\n0.273730 0.858074 0.164093 O\n0.461798 0.827103 0.617923 O\n0.280486 0.256338 0.669688 O\n0.726270 0.141925 0.835908 O\n0.719514 0.743662 0.330312 O\n0.823721 0.502572 0.606806 O\n0.235932 0.310587 0.972481 O\n0.176279 0.497427 0.393194 O\n0.816626 0.175178 0.163005 O\n0.764068 0.689412 0.027520 O\n",
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"elements": [
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"density_atomic": 0.0681447908318863,
"volume": 264.1434478008177,
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"formula_full": "Li2 U2 As2 O12",
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{
"id": "jvasp-111787",
"created_at": "2022-09-04T14:38:53.034869Z",
"updated_at": "2022-09-04T14:38:53.034903Z",
"structure_string": "Rb2 Sb2 W2 O12\n1.0\n6.395292 -0.026651 -3.573809\n-2.148307 5.919981 -3.743152\n0.068839 0.026651 7.325785\nRb Sb W O\n2 2 2 12\ndirect\n0.659510 0.382327 0.777182 Rb\n0.394855 0.617673 0.277182 Rb\n-0.003731 0.500000 0.496269 Sb\n-0.003731 -0.000000 -0.003731 Sb\n0.515497 0.991197 0.024302 W\n0.033105 0.008803 0.524302 W\n0.316656 0.688792 0.752840 O\n0.934674 0.066754 0.743406 O\n0.317505 0.063209 0.754296 O\n0.916100 0.672183 0.743917 O\n0.064048 0.311207 0.627863 O\n0.064048 0.936184 0.252841 O\n0.676653 0.308733 0.243406 O\n0.316656 0.063816 0.127863 O\n0.691089 0.936791 0.254297 O\n0.071735 0.327817 0.243917 O\n0.676652 0.933246 0.867921 O\n0.934674 0.691267 0.367921 O\n",
"nsites": 18,
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"elements": [
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"density": 5.7927734335612335,
"density_atomic": 0.0644605111970347,
"volume": 279.2407268533736,
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"formula_full": "Rb2 Sb2 W2 O12",
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},
{
"id": "jvasp-34408",
"created_at": "2022-09-04T14:38:06.040376Z",
"updated_at": "2022-09-04T14:38:06.040409Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n4.529391 -7.845135 -0.000000\n4.529391 7.845135 0.000000\n0.000000 -0.000000 4.955161\nNa Mn Cr F\n3 3 3 18\ndirect\n0.368027 -0.000000 0.000000 Na\n0.631973 0.631973 0.000000 Na\n-0.000000 0.368027 0.000000 Na\n0.699984 -0.000000 0.500000 Mn\n-0.000000 0.699984 0.500000 Mn\n0.300016 0.300016 0.500000 Mn\n0.333333 0.666667 0.497475 Cr\n0.000000 0.000000 0.000000 Cr\n0.666667 0.333333 0.502525 Cr\n0.798120 0.897334 0.224675 F\n0.130146 0.591313 0.283761 F\n0.201879 0.099213 0.775325 F\n0.897334 0.798120 0.775325 F\n0.900787 0.102666 0.775325 F\n0.102666 0.900787 0.224675 F\n0.099213 0.201879 0.224675 F\n0.538833 0.408687 0.716239 F\n0.766993 0.541013 0.290192 F\n0.869854 0.461166 0.716239 F\n0.458987 0.225979 0.290192 F\n0.461166 0.869854 0.283761 F\n0.774021 0.233007 0.290192 F\n0.233007 0.774021 0.709808 F\n0.225979 0.458987 0.709808 F\n0.541013 0.766993 0.709808 F\n0.591313 0.130146 0.716239 F\n0.408687 0.538833 0.283761 F\n",
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"density_atomic": 0.07667181858401241,
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{
"id": "jvasp-25797",
"created_at": "2022-09-04T14:37:39.326258Z",
"updated_at": "2022-09-04T14:37:39.326284Z",
"structure_string": "K2 Na2 Th2 F12\n1.0\n3.160307 -5.473812 -0.000000\n3.160307 5.473812 0.000000\n-0.000000 0.000000 7.862687\nK Na Th F\n2 2 2 12\ndirect\n0.333334 0.666667 0.390371 K\n0.666667 0.333334 0.609629 K\n0.000000 0.000000 0.236524 Na\n0.000000 0.000000 0.763477 Na\n0.666667 0.333334 0.123900 Th\n0.333334 0.666667 0.876100 Th\n0.612683 0.690293 0.098680 F\n0.724147 0.104799 0.326860 F\n0.690293 0.077611 0.901320 F\n0.387318 0.309708 0.901320 F\n0.619349 0.724148 0.673140 F\n0.077611 0.387318 0.098680 F\n0.922390 0.612683 0.901320 F\n0.895202 0.619350 0.326860 F\n0.309708 0.922390 0.098680 F\n0.380652 0.275853 0.326860 F\n0.275854 0.895202 0.673140 F\n0.104799 0.380651 0.673140 F\n",
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{
"id": "jvasp-26498",
"created_at": "2022-09-04T14:37:53.744554Z",
"updated_at": "2022-09-04T14:37:53.744574Z",
"structure_string": "Rb2 Sn2 I2 O12\n1.0\n2.686736 -4.653563 0.000000\n2.686736 4.653563 0.000000\n0.000000 -0.000000 12.460027\nRb Sn I O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Rb\n0.666668 0.333334 0.250000 Sn\n0.333334 0.666668 0.750000 Sn\n0.333334 0.666668 0.250000 I\n0.666668 0.333334 0.750000 I\n0.974893 0.369797 0.660766 O\n0.605097 0.630205 0.339234 O\n0.025109 0.630204 0.160766 O\n0.394904 0.025108 0.660766 O\n0.394905 0.369797 0.839234 O\n0.630204 0.025109 0.839234 O\n0.974893 0.605097 0.839234 O\n0.630205 0.605097 0.660766 O\n0.369797 0.394905 0.160766 O\n0.025108 0.394904 0.339234 O\n0.605097 0.974893 0.160766 O\n0.369797 0.974893 0.339234 O\n",
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],
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"formula_full": "Rb2 Sn2 I2 O12",
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{
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"created_at": "2022-09-04T14:37:39.541052Z",
"updated_at": "2022-09-04T14:37:39.541076Z",
"structure_string": "K1 Ni1 I1 O6\n1.0\n2.512609 -4.351965 -0.000000\n2.512609 4.351965 -0.000000\n-0.000000 0.000000 5.996461\nK Ni I O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000003 K\n0.333333 0.666667 0.500001 Ni\n0.666667 0.333333 0.499998 I\n0.374802 0.378109 0.321685 O\n0.003307 0.625199 0.321685 O\n0.621891 0.996693 0.321685 O\n0.003308 0.378111 0.678314 O\n0.621889 0.625198 0.678314 O\n0.374803 0.996692 0.678314 O\n",
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"formula_full": "K1 Ni1 I1 O6",
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"formula_anonymous": "ABCD6",
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"spacegroup": 149
},
{
"id": "jvasp-21143",
"created_at": "2022-09-04T14:37:47.710285Z",
"updated_at": "2022-09-04T14:37:47.710315Z",
"structure_string": "Li2 Ca2 Al2 F12\n1.0\n2.515620 -4.357183 0.000000\n2.515620 4.357183 -0.000000\n0.000000 -0.000000 9.680807\nLi Ca Al F\n2 2 2 12\ndirect\n0.333333 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.666667 0.333333 0.750000 Al\n0.333333 0.666667 0.250000 Al\n0.652038 0.625008 0.642659 F\n0.347962 0.972969 0.142659 F\n0.972969 0.347962 0.642659 F\n0.374992 0.347962 0.857341 F\n0.652038 0.027031 0.857341 F\n0.027031 0.652038 0.357341 F\n0.625008 0.972969 0.357341 F\n0.027031 0.374992 0.142659 F\n0.347962 0.374992 0.357341 F\n0.972969 0.625008 0.857341 F\n0.374992 0.027031 0.642659 F\n0.625008 0.652038 0.142659 F\n",
"nsites": 18,
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],
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"volume": 212.22297436313693,
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"formula_full": "Li2 Ca2 Al2 F12",
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},
{
"id": "jvasp-26365",
"created_at": "2022-09-04T14:37:47.759341Z",
"updated_at": "2022-09-04T14:37:47.759350Z",
"structure_string": "Rb1 Ge1 I1 O6\n1.0\n5.105494 0.000042 -0.000055\n2.552704 4.421549 -0.000046\n0.000046 -0.000030 6.361379\nRb Ge I O\n1 1 1 6\ndirect\n0.999998 0.000002 -0.000000 Rb\n0.333329 0.333334 0.500000 Ge\n0.666666 0.666666 0.500001 I\n0.997852 0.617820 0.328865 O\n0.617816 0.997849 0.671134 O\n0.384332 0.617816 0.671134 O\n0.997852 0.384326 0.671136 O\n0.617817 0.384333 0.328867 O\n0.384332 0.997853 0.328866 O\n",
"nsites": 9,
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],
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"density_atomic": 0.06267308730549194,
"volume": 143.60230821453956,
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"formula_full": "Rb1 Ge1 I1 O6",
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},
{
"id": "jvasp-29516",
"created_at": "2022-09-04T14:36:50.786235Z",
"updated_at": "2022-09-04T14:36:50.786259Z",
"structure_string": "Cd2 Te2 Mo2 O12\n1.0\n5.316959 0.000000 0.000000\n0.000000 5.316959 -0.000000\n0.000000 0.000000 9.105014\nCd Te Mo O\n2 2 2 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.762831 Te\n0.000000 0.500000 0.237169 Te\n0.500000 0.000000 0.183130 Mo\n0.000000 0.500000 0.816870 Mo\n0.818296 0.681704 0.932690 O\n0.306112 0.193889 0.625967 O\n0.283116 0.216884 0.284193 O\n0.693889 0.806112 0.625967 O\n0.216884 0.716884 0.715806 O\n0.193889 0.693889 0.374032 O\n0.806112 0.306112 0.374032 O\n0.181704 0.318296 0.932690 O\n0.318296 0.818296 0.067310 O\n0.681704 0.181704 0.067310 O\n0.783116 0.283116 0.715806 O\n0.716884 0.783116 0.284193 O\n",
"nsites": 18,
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],
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"density_atomic": 0.06993027955364166,
"volume": 257.3992284156776,
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"formula_full": "Cd2 Te2 Mo2 O12",
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"formula_anonymous": "ABCD6",
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"spacegroup": 113
}
]
}