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"results": [
{
"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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{
"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",
"nsites": 27,
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],
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"density": 3.4793324434202093,
"density_atomic": 0.0773129093730082,
"volume": 349.2301637458019,
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"formula_full": "Na3 Mn3 Cr3 F18",
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{
"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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],
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"density": 4.798422152073696,
"density_atomic": 0.058396009925747366,
"volume": 308.24023803831204,
"volume_molar": 10.312589452014564,
"formula_full": "Ba2 Sr2 Pd2 F12",
"formula_reduced": "BaSrPdF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 41
},
{
"id": "jvasp-119065",
"created_at": "2022-09-04T14:38:50.943247Z",
"updated_at": "2022-09-04T14:38:50.943278Z",
"structure_string": "K2 Mn2 I2 O12\n1.0\n5.083506 -0.000000 0.000000\n-2.541753 4.402446 0.000000\n-0.000000 -0.000000 11.838412\nK Mn I O\n2 2 2 12\ndirect\n0.666668 0.333334 0.250000 K\n0.666668 0.333334 0.750000 K\n0.333334 0.666667 0.500000 Mn\n0.333334 0.666667 -0.000000 Mn\n0.000000 0.000000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.664979 0.952148 0.590897 O\n0.664979 0.952148 0.090897 O\n0.664979 0.712831 0.909103 O\n0.664979 0.712831 0.409103 O\n0.287171 0.335023 0.590897 O\n0.287171 0.952148 0.409103 O\n0.287171 0.952148 0.909103 O\n0.047853 0.712831 0.090897 O\n0.047853 0.335023 0.909103 O\n0.047853 0.335023 0.409103 O\n0.287171 0.335023 0.090897 O\n0.047853 0.712831 0.590897 O\n",
"nsites": 18,
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],
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"density_atomic": 0.06793939525042639,
"volume": 264.94201094448266,
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{
"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",
"nsites": 36,
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"elements": [
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],
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"density_atomic": 0.06446731934713554,
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"formula_full": "K4 U4 Cr4 O24",
"formula_reduced": "KUCrO6",
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"spacegroup": 14
},
{
"id": "jvasp-58514",
"created_at": "2022-09-04T14:37:17.079142Z",
"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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],
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"density_atomic": 0.07596268795318026,
"volume": 236.95843953144907,
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"formula_full": "Mg2 Bi2 P2 O12",
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"spacegroup": 11
},
{
"id": "jvasp-24364",
"created_at": "2022-09-04T14:37:06.693137Z",
"updated_at": "2022-09-04T14:37:06.693155Z",
"structure_string": "Sr2 Li2 Ni2 F12\n1.0\n2.567985 -4.447881 -0.000000\n2.567985 4.447881 -0.000000\n-0.000000 -0.000000 10.417110\nSr Li Ni F\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.666666 0.333332 0.750000 Li\n0.333332 0.666666 0.250000 Li\n0.333332 0.666666 0.750000 Ni\n0.666666 0.333332 0.250000 Ni\n0.018001 0.638582 0.645890 F\n0.379419 0.361417 0.145890 F\n0.620579 0.981997 0.645890 F\n0.018001 0.379420 0.854110 F\n0.620579 0.638581 0.854110 F\n0.379420 0.018001 0.354110 F\n0.638581 0.620579 0.354110 F\n0.638582 0.018001 0.145890 F\n0.981997 0.361416 0.354110 F\n0.361416 0.981997 0.854110 F\n0.361417 0.379419 0.645890 F\n0.981997 0.620579 0.145890 F\n",
"nsites": 18,
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"spacegroup": 163
},
{
"id": "jvasp-10915",
"created_at": "2022-09-04T14:37:17.187782Z",
"updated_at": "2022-09-04T14:37:17.187804Z",
"structure_string": "Mg2 Bi2 As2 O12\n1.0\n0.000000 6.331666 0.585844\n5.675854 0.000000 0.000000\n0.000000 -2.925505 -6.924716\nMg Bi As O\n2 2 2 12\ndirect\n0.138560 0.750000 0.945325 Mg\n0.861440 0.250000 0.054676 Mg\n0.217895 0.250000 0.579570 Bi\n0.782105 0.750000 0.420432 Bi\n0.401313 0.250000 0.146111 As\n0.598687 0.750000 0.853890 As\n0.768734 0.517637 0.850053 O\n0.062747 0.525657 0.697322 O\n0.514635 0.750000 0.039266 O\n0.937253 0.474343 0.302679 O\n0.062747 0.974342 0.697322 O\n0.937253 0.025657 0.302679 O\n0.485366 0.250000 -0.039265 O\n0.231266 0.017637 0.149948 O\n0.666978 0.250000 0.378627 O\n0.768734 -0.017637 0.850053 O\n0.231266 0.482363 0.149948 O\n0.333022 0.750000 0.621375 O\n",
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],
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{
"id": "jvasp-45916",
"created_at": "2022-09-04T14:38:08.005055Z",
"updated_at": "2022-09-04T14:38:08.005088Z",
"structure_string": "Li2 V2 W2 O12\n1.0\n5.072460 0.016854 0.006999\n1.290336 6.625358 -0.014411\n2.410500 2.541825 6.336900\nLi V W O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 -0.000001 0.500000 Li\n0.046717 0.350004 0.230073 V\n0.953284 0.649995 0.769927 V\n0.449443 0.647306 0.265028 W\n0.550558 0.352693 0.734973 W\n0.745220 0.436842 0.435364 O\n0.244326 0.438233 0.936294 O\n0.440328 0.104110 0.774586 O\n0.951201 0.111213 0.280775 O\n0.048801 0.888786 0.719225 O\n0.755676 0.561766 0.063707 O\n0.254781 0.563157 0.564637 O\n0.683871 0.694952 0.662672 O\n0.316130 0.305047 0.337328 O\n0.170231 0.724154 0.148818 O\n0.559673 0.895889 0.225414 O\n0.829770 0.275845 0.851182 O\n",
"nsites": 18,
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],
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"formula_full": "Li2 V2 W2 O12",
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"spacegroup": 2
},
{
"id": "jvasp-31842",
"created_at": "2022-09-04T14:38:07.382936Z",
"updated_at": "2022-09-04T14:38:07.382946Z",
"structure_string": "Ti2 S2 Cl12 O2\n1.0\n6.135858 0.030862 -0.160616\n-2.965276 6.602183 -2.308994\n-0.025999 0.049465 10.771080\nTi S Cl O\n2 2 12 2\ndirect\n0.928971 0.761349 0.854321 Ti\n0.071028 0.238651 0.145679 Ti\n0.363227 0.013561 0.304197 S\n0.636772 0.986439 0.695803 S\n0.181388 0.672759 0.941732 Cl\n0.956926 0.188159 0.668426 Cl\n0.818611 0.327241 0.058268 Cl\n0.207698 0.118356 0.934734 Cl\n0.041461 0.724559 0.655246 Cl\n0.403793 0.522343 0.195831 Cl\n0.545576 0.767284 0.507403 Cl\n0.792302 0.881644 0.065266 Cl\n0.454423 0.232716 0.492597 Cl\n0.043073 0.811840 0.331573 Cl\n0.596206 0.477657 0.804169 Cl\n0.958539 0.275441 0.344754 Cl\n0.693437 0.896848 0.788563 O\n0.306563 0.103152 0.211437 O\n",
"nsites": 18,
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"elements": [
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],
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"volume": 438.02142211874593,
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"formula_full": "Ti2 S2 Cl12 O2",
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"spacegroup": 2
},
{
"id": "jvasp-34433",
"created_at": "2022-09-04T14:38:14.382832Z",
"updated_at": "2022-09-04T14:38:14.382850Z",
"structure_string": "Li3 Mn3 Fe3 F18\n1.0\n4.284180 -7.420418 -0.000000\n4.284180 7.420418 0.000000\n0.000000 0.000000 4.644262\nLi Mn Fe F\n3 3 3 18\ndirect\n-0.000000 0.701889 0.500000 Li\n0.701889 -0.000000 0.500000 Li\n0.298111 0.298111 0.500000 Li\n0.361803 -0.000000 0.000000 Mn\n0.638197 0.638197 0.000000 Mn\n-0.000000 0.361803 0.000000 Mn\n0.333333 0.666667 0.502680 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.497319 Fe\n0.419955 0.543862 0.731389 F\n0.455641 0.220767 0.724267 F\n0.220767 0.455641 0.275733 F\n0.234874 0.779233 0.275733 F\n0.544359 0.765126 0.275733 F\n0.456138 0.876093 0.731389 F\n0.123907 0.580045 0.731389 F\n0.543862 0.419955 0.268611 F\n0.100516 0.212621 0.776143 F\n0.580045 0.123907 0.268611 F\n0.112105 0.899484 0.776143 F\n0.765126 0.544359 0.724267 F\n0.787378 0.887894 0.776143 F\n0.899484 0.112105 0.223856 F\n0.887894 0.787378 0.223856 F\n0.212621 0.100516 0.223856 F\n0.876093 0.456138 0.268611 F\n0.779233 0.234874 0.724267 F\n",
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"volume": 295.28595269763207,
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"formula_full": "Li3 Mn3 Fe3 F18",
"formula_reduced": "LiMnFeF6",
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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,
"nelements": 4,
"elements": [
"Na",
"Mn",
"Cr",
"F"
],
"chemical_system": "Cr-F-Mn-Na",
"density": 3.450481272258493,
"density_atomic": 0.07667181858401241,
"volume": 352.1502489264032,
"volume_molar": 7.854438398903107,
"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 0.6736872595977015,
"spacegroup": 150
}
]
}