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{
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"structure_string": "Nb6 I16\n1.0\n7.410967 0.004551 12.741548\n3.439499 6.564472 12.741548\n0.007517 0.004551 14.740061\nNb I\n6 16\ndirect\n0.546187 0.154652 0.546187 Nb\n0.546187 0.546187 0.154652 Nb\n0.154653 0.546187 0.546187 Nb\n0.845348 0.453813 0.453813 Nb\n0.453814 0.845347 0.453813 Nb\n0.453814 0.453813 0.845347 Nb\n0.784106 0.784105 0.784105 I\n0.215895 0.215894 0.215894 I\n0.117483 0.117482 0.627846 I\n0.117482 0.627846 0.117482 I\n0.627846 0.117482 0.117482 I\n0.372155 0.882517 0.882518 I\n0.882519 0.882517 0.372154 I\n0.706302 0.204959 0.706301 I\n0.706302 0.706301 0.204959 I\n0.364355 0.364355 0.364355 I\n0.204960 0.706301 0.706302 I\n0.795042 0.293698 0.293698 I\n0.293699 0.293698 0.795041 I\n0.293699 0.795041 0.293698 I\n0.882519 0.372154 0.882517 I\n0.635646 0.635645 0.635645 I\n",
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"structure_string": "Er4 Pt4 O14\n1.0\n-5.093697 5.093697 -0.000000\n5.093697 0.000000 5.093697\n5.093697 5.093697 -0.000000\nEr Pt O\n4 4 14\ndirect\n0.500000 0.000000 0.000000 Er\n0.500000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Er\n-0.000000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 Pt\n0.000000 0.000000 0.000000 Pt\n-0.000000 0.500000 0.000000 Pt\n-0.000000 0.000000 0.500000 Pt\n0.342641 0.250000 0.907360 O\n0.657360 0.750000 0.657360 O\n0.092641 0.750000 0.092641 O\n0.092641 0.185279 0.657360 O\n0.375000 0.750000 0.375000 O\n0.907360 0.814722 0.342641 O\n0.657360 0.750000 0.092641 O\n0.907360 0.250000 0.907360 O\n0.625000 0.250000 0.625000 O\n0.342641 0.685279 0.907360 O\n0.657360 0.314721 0.092641 O\n0.907360 0.250000 0.342641 O\n0.342641 0.250000 0.342641 O\n0.092641 0.750000 0.657360 O\n",
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{
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"created_at": "2022-09-04T14:36:19.200732Z",
"updated_at": "2022-09-04T14:36:19.200754Z",
"structure_string": "K2 Sn12 Au8\n1.0\n6.638034 -0.022197 -1.508319\n-1.345193 6.495609 -1.507166\n-0.009655 -0.009472 13.070946\nK Sn Au\n2 12 8\ndirect\n0.375000 0.625019 0.250012 K\n0.625000 0.374981 0.749988 K\n0.242104 0.489479 0.479960 Sn\n0.262200 0.009542 0.519996 Sn\n0.020695 0.979348 0.249993 Sn\n0.990353 0.737720 0.980005 Sn\n0.737801 0.990458 0.480004 Sn\n0.270715 0.729346 0.750010 Sn\n0.510419 0.757807 0.020034 Sn\n0.009648 0.262280 0.019995 Sn\n0.757897 0.510521 0.520040 Sn\n0.729285 0.270654 0.249990 Sn\n0.489582 0.242193 0.979966 Sn\n0.979305 0.020652 0.750007 Sn\n0.687853 0.937795 0.875673 Au\n0.567245 0.817303 0.634560 Au\n0.937791 0.687833 0.375648 Au\n0.062210 0.312167 0.624352 Au\n0.312147 0.062205 0.124327 Au\n0.817285 0.567238 0.134533 Au\n0.182715 0.432762 0.865467 Au\n0.432756 0.182697 0.365440 Au\n",
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{
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"created_at": "2022-09-04T14:36:39.961372Z",
"updated_at": "2022-09-04T14:36:39.961381Z",
"structure_string": "Li4 Mn2 Cr4 O12\n1.0\n4.983046 0.024352 -0.000000\n-2.483107 4.320361 0.000000\n0.000000 0.000000 9.982974\nLi Mn Cr O\n4 2 4 12\ndirect\n0.146800 0.646800 0.750000 Li\n0.353199 0.853199 0.250000 Li\n0.646801 0.146800 0.750000 Li\n0.853200 0.353199 0.250000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.163225 0.836775 0.500000 Cr\n0.336775 0.663225 0.000000 Cr\n0.663225 0.336775 0.000000 Cr\n0.836775 0.163225 0.500000 Cr\n0.504818 0.171141 0.393300 O\n0.823200 0.823199 0.398220 O\n0.328859 0.995182 0.893300 O\n0.676800 0.676800 0.898220 O\n0.323200 0.323199 0.101780 O\n0.004818 0.671141 0.106700 O\n0.495182 0.828859 0.606699 O\n0.171141 0.504818 0.393300 O\n0.995182 0.328859 0.893300 O\n0.828859 0.495181 0.606699 O\n0.176800 0.176800 0.601779 O\n0.671141 0.004818 0.106700 O\n",
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{
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"created_at": "2022-09-04T14:36:38.668438Z",
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"structure_string": "Li4 Mn4 Cr2 O12\n1.0\n4.936634 0.015967 -0.000000\n-2.467033 4.276022 0.000000\n-0.000000 0.000000 9.993059\nLi Mn Cr O\n4 4 2 12\ndirect\n0.159916 0.659916 0.750000 Li\n0.340085 0.840084 0.250000 Li\n0.659915 0.159916 0.750000 Li\n0.840084 0.340085 0.250000 Li\n0.162944 0.837056 0.500000 Mn\n0.337056 0.662944 0.000000 Mn\n0.662944 0.337056 0.000000 Mn\n0.837056 0.162945 0.500000 Mn\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.504640 0.160186 0.393080 O\n0.838279 0.838280 0.396997 O\n0.339814 0.995360 0.893080 O\n0.661721 0.661721 0.896997 O\n0.338279 0.338279 0.103003 O\n0.004640 0.660186 0.106920 O\n0.495360 0.839814 0.606920 O\n0.160186 0.504640 0.393080 O\n0.995360 0.339815 0.893080 O\n0.839814 0.495361 0.606920 O\n0.161721 0.161721 0.603003 O\n0.660186 0.004640 0.106920 O\n",
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"created_at": "2022-09-04T14:36:12.188320Z",
"updated_at": "2022-09-04T14:36:12.188353Z",
"structure_string": "Na3 Co1 N6 O12\n1.0\n6.339757 -0.005110 2.126837\n1.528244 6.152804 2.126842\n-0.006543 -0.005117 6.686996\nNa Co N O\n3 1 6 12\ndirect\n0.734679 0.734678 0.734679 Na\n0.499999 0.500000 0.500002 Na\n0.265322 0.265321 0.265321 Na\n0.000000 0.000000 0.000000 Co\n0.203931 0.186620 0.828878 N\n0.796069 0.813379 0.171124 N\n0.828877 0.203930 0.186621 N\n0.813379 0.171124 0.796070 N\n0.171124 0.796070 0.813379 N\n0.186621 0.828877 0.203930 N\n0.373747 0.764032 0.762227 O\n0.762227 0.373745 0.764034 O\n0.626254 0.235966 0.237775 O\n0.764033 0.762226 0.373746 O\n0.235967 0.237774 0.626254 O\n0.913593 0.302953 0.253264 O\n0.746737 0.086406 0.697047 O\n0.697046 0.746734 0.086407 O\n0.086408 0.697045 0.746736 O\n0.237773 0.626253 0.235967 O\n0.302954 0.253264 0.913594 O\n0.253265 0.913592 0.302955 O\n",
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"structure_string": "Re2 P2 Cl18\n1.0\n6.761281 -0.023725 -0.660457\n-1.092931 8.694873 -1.652000\n0.000549 0.054021 9.346337\nRe P Cl\n2 2 18\ndirect\n0.385175 0.370577 0.325930 Re\n0.614826 0.629422 0.674070 Re\n0.049452 0.185635 0.778416 P\n0.950549 0.814364 0.221584 P\n0.628646 0.412610 0.785505 Cl\n0.162338 0.905856 0.122473 Cl\n0.837662 0.094142 0.877526 Cl\n0.735410 0.946299 0.231378 Cl\n0.264590 0.053700 0.768622 Cl\n0.059932 0.804288 0.420967 Cl\n0.940068 0.195711 0.579032 Cl\n0.155532 0.390341 0.889442 Cl\n0.844468 0.609658 0.110558 Cl\n0.720335 0.484690 0.448986 Cl\n0.485664 0.759473 0.876325 Cl\n0.514336 0.240526 0.123675 Cl\n0.946824 0.715331 0.760858 Cl\n0.053176 0.284668 0.239142 Cl\n0.584862 0.840300 0.557964 Cl\n0.415138 0.159699 0.442036 Cl\n0.371354 0.587389 0.214495 Cl\n0.279665 0.515309 0.551014 Cl\n",
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{
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"structure_string": "Na2 H6 C4 O10\n1.0\n-5.719917 0.013985 0.016171\n2.216218 5.925045 0.004801\n-0.550811 -1.592369 -6.464231\nNa H C O\n2 6 4 10\ndirect\n0.759066 0.753786 0.972901 Na\n0.240935 0.246216 0.027099 Na\n0.232017 0.799742 0.766040 H\n0.767984 0.200260 0.233960 H\n0.254786 0.776300 -0.003117 H\n0.745214 0.223702 0.003118 H\n0.992726 0.743824 0.393426 H\n0.007274 0.256177 0.606574 H\n0.597780 0.277219 0.642329 C\n0.402221 0.722783 0.357671 C\n0.646995 0.742167 0.458782 C\n0.353006 0.257835 0.541218 C\n0.180639 0.843762 0.911139 O\n0.659596 0.756321 0.644616 O\n0.340404 0.243680 0.355384 O\n0.828655 0.735633 0.325486 O\n0.171346 0.264368 0.674514 O\n0.387083 0.667215 0.163246 O\n0.612917 0.332787 0.836755 O\n0.235233 0.761871 0.483177 O\n0.764767 0.238131 0.516823 O\n0.819362 0.156240 0.088861 O\n",
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"created_at": "2022-09-04T14:36:35.889323Z",
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"created_at": "2022-09-04T14:36:19.898352Z",
"updated_at": "2022-09-04T14:36:19.898366Z",
"structure_string": "Ca2 B4 H16\n1.0\n-0.000000 4.361789 6.407195\n3.679672 -0.000000 6.407195\n3.679672 4.361789 0.000000\nCa B H\n2 4 16\ndirect\n0.375001 0.375000 0.875000 Ca\n0.625001 0.625000 0.124999 Ca\n0.148027 0.148027 0.101973 B\n0.601974 0.601973 0.648026 B\n0.851974 0.851973 0.898026 B\n0.398027 0.398027 0.351973 B\n0.785950 0.528678 0.691058 H\n0.994315 0.191059 0.028677 H\n0.808942 0.005685 0.714051 H\n0.471323 0.214051 0.505685 H\n0.214052 0.471322 0.308941 H\n0.005686 0.808941 0.971322 H\n0.655981 0.938017 0.086700 H\n0.938018 0.655980 0.819300 H\n0.586701 0.319301 0.155980 H\n0.528679 0.785949 0.494314 H\n0.344020 0.061983 0.913299 H\n0.680700 0.413299 0.561983 H\n0.413300 0.680699 0.844019 H\n0.061983 0.344020 0.180699 H\n0.319301 0.586701 0.438017 H\n0.191059 0.994315 0.285948 H\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ca",
"B",
"H"
],
"chemical_system": "B-Ca-H",
"density": 1.1265118902580553,
"density_atomic": 0.10696728735335174,
"volume": 205.67035534262004,
"volume_molar": 5.629890136511254,
"formula_full": "Ca2 B4 H16",
"formula_reduced": "Ca(BH4)2",
"formula_anonymous": "AB2C8",
"energy_above_hull": 3.164934144242425,
"spacegroup": 70
}
]
}