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{
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{
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"structure_string": "Li4 Ti3 Cu3 Te2 O16\n1.0\n5.953435 -0.000431 0.000121\n-2.976204 5.158610 0.017688\n-0.000284 -0.265022 10.098422\nLi Ti Cu Te O\n4 3 3 2 16\ndirect\n0.343824 0.687684 0.087496 Li\n0.008017 0.016078 0.019666 Li\n0.987157 0.974322 0.511801 Li\n0.664228 0.328456 0.598487 Li\n0.167221 0.818071 0.782270 Ti\n0.650842 0.818091 0.782265 Ti\n0.826146 0.652303 0.276036 Ti\n0.337779 0.168468 0.284402 Cu\n0.830661 0.168466 0.284404 Cu\n0.170856 0.341710 0.797817 Cu\n0.321105 0.642208 0.495593 Te\n0.668353 0.336748 0.014004 Te\n0.834508 0.669030 0.905752 O\n0.338132 0.166557 0.917755 O\n0.667574 0.335171 0.380771 O\n0.973617 0.519014 0.135195 O\n0.545382 0.519038 0.135188 O\n0.148597 0.297180 0.414047 O\n0.523034 0.538453 0.669304 O\n0.490850 0.981747 0.686684 O\n0.649255 0.786505 0.390491 O\n-0.000082 -0.000132 0.201042 O\n0.001829 0.003672 0.705509 O\n0.341641 0.683290 0.893188 O\n0.528192 0.056449 0.145410 O\n0.137221 0.786492 0.390494 O\n0.015419 0.538395 0.669328 O\n0.828359 0.166541 0.917762 O\n",
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{
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"structure_string": "K3 B12 H12 Br1\n1.0\n6.783660 -0.005350 -0.416018\n-0.441985 6.769248 -0.416018\n-0.005017 -0.005350 6.796402\nK B H Br\n3 12 12 1\ndirect\n0.500000 0.500000 -0.000000 K\n0.000000 0.500000 0.500000 K\n0.500000 -0.000000 0.500000 K\n0.873919 0.873918 0.164526 B\n0.873918 0.164527 0.873917 B\n0.835473 0.126082 0.126082 B\n0.126082 0.126082 0.835473 B\n0.126083 0.835473 0.126082 B\n0.062225 0.062225 0.241065 B\n0.164527 0.873918 0.873917 B\n0.241065 0.062225 0.062225 B\n0.758935 0.937775 0.937774 B\n0.937775 0.937775 0.758934 B\n0.937775 0.758935 0.937774 B\n0.062225 0.241065 0.062225 B\n0.278727 0.782033 0.782032 H\n0.721273 0.217967 0.217967 H\n0.217967 0.217967 0.721273 H\n0.217967 0.721273 0.217967 H\n0.892479 0.892479 0.588152 H\n0.411847 0.107521 0.107521 H\n0.588153 0.892479 0.892478 H\n0.107521 0.107521 0.411847 H\n0.107521 0.411847 0.107521 H\n0.782033 0.278727 0.782032 H\n0.892479 0.588153 0.892478 H\n0.782033 0.782033 0.278727 H\n0.500000 0.500000 0.500000 Br\n",
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{
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"structure_string": "Rb2 Cd26\n1.0\n8.603444 0.000000 4.967201\n2.867814 8.111404 4.967201\n-0.000000 -0.000000 9.934401\nRb Cd\n2 26\ndirect\n0.250000 0.250000 0.250000 Rb\n0.749999 0.750000 0.750000 Rb\n0.802125 0.197874 0.557916 Cd\n0.557915 0.442084 0.802126 Cd\n0.442084 0.557915 0.197874 Cd\n0.302126 0.057915 0.697874 Cd\n0.057915 0.697874 0.302126 Cd\n0.697874 0.302126 0.057916 Cd\n0.302126 0.697874 0.942085 Cd\n0.302125 0.942084 0.057916 Cd\n0.942084 0.697874 0.057916 Cd\n0.197874 0.557915 0.802126 Cd\n0.197874 0.442084 0.557916 Cd\n0.442084 0.802126 0.557916 Cd\n0.557915 0.802126 0.197874 Cd\n0.802125 0.557915 0.442085 Cd\n0.557915 0.197874 0.442085 Cd\n0.802125 0.442084 0.197874 Cd\n0.442084 0.197874 0.802126 Cd\n0.942084 0.057915 0.302126 Cd\n0.057915 0.942084 0.697874 Cd\n0.057915 0.302126 0.942085 Cd\n0.697873 0.942084 0.302126 Cd\n0.942084 0.302126 0.697874 Cd\n0.697874 0.057915 0.942085 Cd\n0.197874 0.802126 0.442085 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n",
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{
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{
"id": "jvasp-91375",
"created_at": "2022-09-04T14:36:13.992489Z",
"updated_at": "2022-09-04T14:36:13.992498Z",
"structure_string": "Tl8 Se4 O16\n1.0\n5.940854 0.000000 0.000000\n0.000000 7.997920 0.000000\n0.000000 0.000000 11.178520\nTl Se O\n8 4 16\ndirect\n0.750000 0.027411 0.282699 Tl\n0.750000 0.527411 0.217301 Tl\n0.250000 0.472589 0.782699 Tl\n0.750000 0.823406 0.907212 Tl\n0.250000 0.176594 0.092788 Tl\n0.750000 0.323406 0.592788 Tl\n0.250000 0.676594 0.407212 Tl\n0.250000 0.972589 0.717301 Tl\n0.750000 0.774738 0.571140 Se\n0.250000 0.225262 0.428860 Se\n0.750000 0.274738 0.928860 Se\n0.250000 0.725262 0.071140 Se\n0.016883 0.819229 0.123963 O\n0.516883 0.180771 0.876037 O\n0.250000 0.523377 0.110376 O\n0.016883 0.319229 0.376037 O\n0.516883 0.680771 0.623963 O\n0.483116 0.819229 0.123963 O\n0.983116 0.180771 0.876037 O\n0.750000 0.750945 0.421266 O\n0.250000 0.249055 0.578734 O\n0.750000 0.250945 0.078734 O\n0.250000 0.749055 0.921266 O\n0.750000 0.976623 0.610376 O\n0.250000 0.023377 0.389624 O\n0.750000 0.476623 0.889624 O\n0.983116 0.680771 0.623963 O\n0.483116 0.319229 0.376037 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tl",
"Se",
"O"
],
"chemical_system": "O-Se-Tl",
"density": 6.8995517915676565,
"density_atomic": 0.05271664802606555,
"volume": 531.1415093417074,
"volume_molar": 11.423603331195062,
"formula_full": "Tl8 Se4 O16",
"formula_reduced": "Tl2SeO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.4636603666666663,
"spacegroup": 62
},
{
"id": "jvasp-50719",
"created_at": "2022-09-04T14:36:20.688809Z",
"updated_at": "2022-09-04T14:36:20.688832Z",
"structure_string": "Li8 Cu4 F16\n1.0\n7.450196 0.000000 -0.000000\n-0.000000 7.450196 0.000000\n-0.000000 -0.000000 5.344650\nLi Cu F\n8 4 16\ndirect\n0.171387 0.171387 0.250000 Li\n0.828613 0.171387 0.750000 Li\n0.328613 0.328613 0.750000 Li\n0.671388 0.328613 0.250000 Li\n0.328613 0.671388 0.250000 Li\n0.671388 0.671388 0.750000 Li\n0.171387 0.828613 0.750000 Li\n0.828613 0.828613 0.250000 Li\n0.000000 0.500000 0.944085 Cu\n0.000000 0.500000 0.444085 Cu\n0.500000 0.000000 0.555915 Cu\n0.500000 0.000000 0.055915 Cu\n0.568598 0.756190 0.070168 F\n0.431403 0.756190 0.570168 F\n0.068598 0.743810 0.429832 F\n0.931403 0.743810 0.929832 F\n0.756190 0.568598 0.429832 F\n0.243810 0.568598 0.929832 F\n0.756190 0.431403 0.929832 F\n0.743810 0.068598 0.070168 F\n0.931403 0.256190 0.429832 F\n0.068598 0.256190 0.929832 F\n0.568598 0.243810 0.570168 F\n0.431403 0.243810 0.070168 F\n0.256190 0.931403 0.070168 F\n0.256190 0.068598 0.570168 F\n0.243810 0.431403 0.429832 F\n0.743810 0.931403 0.570168 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.4351125073451283,
"density_atomic": 0.0943850835139471,
"volume": 296.6570453461801,
"volume_molar": 6.380394587572856,
"formula_full": "Li8 Cu4 F16",
"formula_reduced": "Li2CuF4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0593514689285713,
"spacegroup": 130
}
]
}