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{
"id": "jvasp-11290",
"created_at": "2022-09-04T14:37:30.436393Z",
"updated_at": "2022-09-04T14:37:30.436436Z",
"structure_string": "Ca2 V2 Bi2 O12\n1.0\n0.000000 7.019511 0.150986\n5.339649 0.000000 0.000000\n0.000000 -1.691530 -7.313419\nCa V Bi O\n2 2 2 12\ndirect\n0.742536 0.746302 0.945072 Ca\n0.257464 0.246302 0.054927 Ca\n0.216835 0.709288 0.782484 V\n0.783164 0.209288 0.217516 V\n0.395593 0.236156 0.567492 Bi\n0.604407 0.736156 0.432508 Bi\n0.768512 0.544159 0.245256 O\n0.956256 0.137079 0.103736 O\n0.655687 0.471477 0.657741 O\n0.601353 0.951318 0.680613 O\n0.043744 0.637079 0.896263 O\n0.179841 0.525828 0.579969 O\n0.820159 0.025828 0.420031 O\n0.578297 0.084860 0.077756 O\n0.231488 0.044159 0.754743 O\n0.344312 0.971477 0.342258 O\n0.398647 0.451318 0.319387 O\n0.421703 0.584860 0.922244 O\n",
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{
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"created_at": "2022-09-04T14:38:26.189979Z",
"updated_at": "2022-09-04T14:38:26.190005Z",
"structure_string": "Li2 V2 Cd2 F12\n1.0\n5.155126 0.000000 0.000000\n-2.577563 4.464470 0.000000\n-0.000000 -0.000000 9.622791\nLi V Cd F\n2 2 2 12\ndirect\n0.333334 0.666667 0.750000 Li\n0.666667 0.333333 0.250000 Li\n0.666667 0.333333 0.750000 V\n0.333334 0.666667 0.250000 V\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.009513 0.648112 0.137545 F\n0.638600 0.648112 0.362455 F\n0.990489 0.351888 0.862455 F\n0.361401 0.351888 0.637545 F\n0.351889 0.361401 0.137545 F\n0.990489 0.638599 0.637545 F\n0.648113 0.638599 0.862455 F\n0.361401 0.009512 0.862455 F\n0.351889 0.990488 0.362455 F\n0.648112 0.009512 0.637545 F\n0.009513 0.361401 0.362455 F\n0.638601 0.990488 0.137545 F\n",
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"spacegroup": 163
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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",
"nsites": 27,
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"F"
],
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"density": 3.450481272258493,
"density_atomic": 0.07667181858401241,
"volume": 352.1502489264032,
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"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
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},
{
"id": "jvasp-100027",
"created_at": "2022-09-04T14:36:45.192451Z",
"updated_at": "2022-09-04T14:36:45.192471Z",
"structure_string": "Ca1 Eu1 H6 Ru1\n1.0\n4.398236 0.000000 2.539323\n1.466079 4.146697 2.539323\n0.000000 0.000000 5.078646\nCa Eu H Ru\n1 1 6 1\ndirect\n0.750001 0.750001 0.749999 Ca\n0.250000 0.250000 0.250000 Eu\n0.756484 0.756484 0.243516 H\n0.243517 0.756484 0.243516 H\n0.756484 0.243517 0.243516 H\n0.243517 0.243517 0.756483 H\n0.756484 0.243517 0.756483 H\n0.243517 0.756484 0.756483 H\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Ca-Eu-H-Ru",
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"density_atomic": 0.09716586828924459,
"volume": 92.62511783673548,
"volume_molar": 6.197794416937864,
"formula_full": "Ca1 Eu1 H6 Ru1",
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"spacegroup": 216
},
{
"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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"elements": [
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"O"
],
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"density": 5.573175466229252,
"density_atomic": 0.06993027955364166,
"volume": 257.3992284156776,
"volume_molar": 8.61163547241446,
"formula_full": "Cd2 Te2 Mo2 O12",
"formula_reduced": "CdTeMoO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 113
},
{
"id": "jvasp-105088",
"created_at": "2022-09-04T14:36:54.415925Z",
"updated_at": "2022-09-04T14:36:54.415945Z",
"structure_string": "K1 Cu1 I1 O6\n1.0\n5.131521 -0.000000 0.000000\n-2.565760 4.444028 0.000000\n-0.000000 -0.000000 5.877180\nK Cu I O\n1 1 1 6\ndirect\n0.000000 0.000000 0.000000 K\n0.333333 0.666667 0.500000 Cu\n0.666667 0.333333 0.500000 I\n0.386267 0.007875 0.685776 O\n0.992125 0.378391 0.685776 O\n0.621609 0.613733 0.685776 O\n0.992125 0.613733 0.314224 O\n0.621609 0.007875 0.314224 O\n0.386267 0.378391 0.314224 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.033373722888075,
"density_atomic": 0.06715071175769573,
"volume": 134.02687424185888,
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"formula_full": "K1 Cu1 I1 O6",
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"formula_anonymous": "ABCD6",
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"spacegroup": 149
},
{
"id": "jvasp-119208",
"created_at": "2022-09-04T14:38:50.291288Z",
"updated_at": "2022-09-04T14:38:50.291315Z",
"structure_string": "Ba2 Sr2 Pd2 F12\n1.0\n9.033410 -0.013633 0.000000\n-7.019542 5.685834 0.000000\n-0.000000 -0.000000 6.012476\nBa Sr Pd F\n2 2 2 12\ndirect\n0.336290 0.663709 0.500000 Ba\n0.836291 0.163710 -0.000000 Ba\n0.659918 0.340082 0.500000 Sr\n0.159918 0.840081 -0.000000 Sr\n0.004216 0.995782 0.500000 Pd\n0.504217 0.495783 -0.000000 Pd\n0.252637 0.077351 0.334510 F\n0.922649 0.747363 0.665491 F\n0.581308 0.742061 0.162164 F\n0.257939 0.418691 0.837836 F\n0.757939 0.918691 0.662165 F\n0.484682 -0.000359 0.748731 F\n0.000360 0.515318 0.251270 F\n0.752637 0.577351 0.165491 F\n0.984682 0.499641 0.751270 F\n0.500360 0.015318 0.248731 F\n0.081308 0.242061 0.337836 F\n0.422649 0.247363 0.834510 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Ba-F-Pd-Sr",
"density": 4.798422152073696,
"density_atomic": 0.058396009925747366,
"volume": 308.24023803831204,
"volume_molar": 10.312589452014564,
"formula_full": "Ba2 Sr2 Pd2 F12",
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"spacegroup": 41
},
{
"id": "jvasp-119289",
"created_at": "2022-09-04T14:38:50.110357Z",
"updated_at": "2022-09-04T14:38:50.110391Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n9.044779 0.000000 0.000000\n-4.522390 7.833009 0.000000\n-0.000000 -0.000000 4.929299\nNa Mn Cr F\n3 3 3 18\ndirect\n0.367690 -0.000000 -0.000000 Na\n0.000000 0.367690 -0.000000 Na\n0.632310 0.632310 -0.000000 Na\n0.699712 -0.000000 0.500000 Mn\n0.300288 0.300288 0.500000 Mn\n0.000000 0.699712 0.500000 Mn\n0.666667 0.333333 0.502496 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.497504 Cr\n0.901110 0.103292 0.774813 F\n0.538940 0.408862 0.717364 F\n0.103292 0.901110 0.225187 F\n0.098890 0.202182 0.225187 F\n0.797818 0.896708 0.225187 F\n0.202182 0.098890 0.774813 F\n0.896708 0.797818 0.774813 F\n0.130078 0.591139 0.282636 F\n0.226008 0.458954 0.710951 F\n0.408862 0.538940 0.282636 F\n0.232947 0.773993 0.710951 F\n0.591139 0.130078 0.717364 F\n0.541046 0.767053 0.710951 F\n0.458954 0.226008 0.289049 F\n0.767053 0.541046 0.289049 F\n0.773993 0.232947 0.289049 F\n0.461060 0.869923 0.282636 F\n0.869923 0.461060 0.717364 F\n",
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],
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"density": 3.4793324434202093,
"density_atomic": 0.0773129093730082,
"volume": 349.2301637458019,
"volume_molar": 7.789308161907658,
"formula_full": "Na3 Mn3 Cr3 F18",
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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",
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"formula_full": "Rb2 Sb2 W2 O12",
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"spacegroup": 46
},
{
"id": "jvasp-91431",
"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",
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{
"id": "jvasp-111486",
"created_at": "2022-09-04T14:38:40.364423Z",
"updated_at": "2022-09-04T14:38:40.364450Z",
"structure_string": "Ta2 Ti2 Ga2 O12\n1.0\n4.663913 -0.000000 0.000000\n-0.000000 4.663913 0.000000\n0.000000 0.000000 9.073186\nTa Ti Ga O\n2 2 2 12\ndirect\n0.500000 0.500000 0.833402 Ta\n0.000000 0.000000 0.333401 Ta\n0.500000 0.500000 0.499440 Ti\n0.000000 0.000000 0.999440 Ti\n0.500000 0.500000 0.167467 Ga\n0.000000 0.000000 0.667467 Ga\n0.699589 0.699589 0.998863 O\n0.304614 0.304614 0.665629 O\n0.304436 0.304436 0.335355 O\n0.300410 0.300410 0.998863 O\n0.804435 0.195564 0.835355 O\n0.195564 0.804435 0.835355 O\n0.804613 0.195386 0.165629 O\n0.695564 0.695564 0.335355 O\n0.199589 0.800410 0.498863 O\n0.195386 0.804613 0.165629 O\n0.800410 0.199589 0.498863 O\n0.695386 0.695386 0.665629 O\n",
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"volume": 197.36070829825724,
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"formula_full": "Ta2 Ti2 Ga2 O12",
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"spacegroup": 102
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{
"id": "jvasp-120576",
"created_at": "2022-09-04T14:38:46.320987Z",
"updated_at": "2022-09-04T14:38:46.321008Z",
"structure_string": "Cd2 Te2 Mo2 O12\n1.0\n5.314162 -0.000000 0.000000\n0.000000 5.314162 0.000000\n-0.000000 -0.000000 9.079614\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 0.763764 Te\n-0.000000 0.500000 0.236235 Te\n0.500000 0.000000 0.182863 Mo\n-0.000000 0.500000 0.817136 Mo\n0.818459 0.681540 0.933472 O\n0.305396 0.194604 0.626721 O\n0.283322 0.216677 0.284282 O\n0.694604 0.805396 0.626721 O\n0.216677 0.716677 0.715717 O\n0.194604 0.694604 0.373278 O\n0.805396 0.305396 0.373278 O\n0.181540 0.318460 0.933472 O\n0.318460 0.818459 0.066528 O\n0.681540 0.181540 0.066528 O\n0.783322 0.283322 0.715717 O\n0.716677 0.783322 0.284282 O\n",
"nsites": 18,
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}
]
}