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{
"id": "jvasp-56282",
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"structure_string": "Tl2 Hg2 Pd1 Cl8\n1.0\n6.330982 0.012627 1.868810\n2.763475 5.696026 1.868810\n-0.023695 -0.014873 9.771913\nTl Hg Pd Cl\n2 2 1 8\ndirect\n0.397409 0.397409 0.836112 Tl\n0.602592 0.602593 0.163887 Tl\n0.134236 0.134236 0.596767 Hg\n0.865765 0.865766 0.403232 Hg\n0.000000 0.000000 0.000000 Pd\n0.895306 0.380469 0.870562 Cl\n0.380468 0.895307 0.870561 Cl\n0.352878 0.352878 0.494579 Cl\n0.104695 0.619533 0.129438 Cl\n0.914694 0.914695 0.695936 Cl\n0.647123 0.647124 0.505420 Cl\n0.619532 0.104695 0.129438 Cl\n0.085307 0.085307 0.304063 Cl\n",
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{
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"structure_string": "Cu1 Bi1 W2 O8\n1.0\n5.053386 0.011524 0.005820\n-2.375638 5.625630 -0.022274\n-0.185695 -2.294140 5.734487\nCu Bi W O\n1 1 2 8\ndirect\n0.861250 0.901091 0.788304 Cu\n0.361617 0.901345 0.288719 Bi\n0.116876 0.422746 0.620739 W\n0.606262 0.379907 0.956672 W\n0.329941 0.211284 0.626137 O\n0.823776 0.198553 0.810930 O\n0.361689 0.648599 0.512166 O\n0.857401 0.628456 0.217826 O\n0.865908 0.174283 0.359497 O\n0.393119 0.591327 0.951339 O\n0.899271 0.604044 0.766357 O\n0.361684 0.154164 0.065420 O\n",
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{
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"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.442279 -0.000001 0.000001\n-1.721140 2.981091 0.000005\n0.000007 0.000064 38.911915\nTe Mo W Se\n4 2 2 4\ndirect\n0.333357 0.666712 0.705367 Te\n0.666635 0.333270 0.046362 Te\n0.666635 0.333269 0.141707 Te\n0.333361 0.666721 0.609534 Te\n0.333309 0.666618 0.093956 Mo\n0.666691 0.333382 0.281715 Mo\n0.333311 0.666622 0.469638 W\n0.666697 0.333390 0.657523 W\n0.333364 0.666729 0.323847 Se\n0.666640 0.333277 0.427463 Se\n0.666647 0.333290 0.511826 Se\n0.333356 0.666712 0.239808 Se\n",
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{
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"created_at": "2022-09-04T14:38:01.381744Z",
"updated_at": "2022-09-04T14:38:01.381773Z",
"structure_string": "Co1 H12 Br2 O6\n1.0\n6.476001 -0.013973 -0.677738\n-3.022173 4.958711 -2.945467\n0.099597 -0.153751 6.717040\nCo H Br O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.727033 0.439958 0.166990 H\n0.272968 0.560042 0.833010 H\n0.689994 0.016529 0.234905 H\n0.781624 0.455091 0.765095 H\n0.310007 0.983471 0.765094 H\n0.218377 0.544910 0.234905 H\n0.802803 0.859190 0.278981 H\n0.580209 0.523821 0.721018 H\n0.187849 0.356916 0.544764 H\n0.197198 0.140810 0.721018 H\n0.419792 0.476179 0.278982 H\n0.812152 0.643084 0.455236 H\n0.713949 0.105666 0.819614 Br\n0.286052 0.894334 0.180386 Br\n0.712192 0.586646 0.298836 O\n0.287809 0.413355 0.701164 O\n0.839092 0.009173 0.253515 O\n0.755658 0.585577 0.746485 O\n0.160909 -0.009172 0.746485 O\n0.244343 0.414423 0.253515 O\n",
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{
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"structure_string": "Ba10 Re6 Br2 O30\n1.0\n5.544625 -9.603572 -0.000000\n5.544625 9.603572 0.000000\n0.000000 -0.000000 7.854861\nBa Re Br O\n10 6 2 30\ndirect\n-0.000000 0.265239 0.745852 Ba\n0.333333 0.666667 0.004704 Ba\n0.265239 0.265239 0.245853 Ba\n0.734760 0.734760 0.745852 Ba\n0.666667 0.333333 0.004704 Ba\n0.734760 -0.000000 0.245853 Ba\n0.666667 0.333333 0.504704 Ba\n0.333333 0.666667 0.504704 Ba\n0.265239 -0.000000 0.745852 Ba\n-0.000000 0.734760 0.245853 Ba\n-0.000000 0.608272 0.797658 Re\n-0.000000 0.391728 0.297658 Re\n0.391728 0.391728 0.797658 Re\n0.608272 -0.000000 0.797658 Re\n0.608271 0.608271 0.297658 Re\n0.391728 -0.000000 0.297658 Re\n0.000000 0.000000 0.978608 Br\n0.000000 0.000000 0.478608 Br\n0.297291 -0.000000 0.116653 O\n0.578661 0.131029 0.258348 O\n-0.000000 0.702708 0.616653 O\n0.389427 0.132292 0.439118 O\n0.421338 0.552366 0.258348 O\n0.552366 0.421338 0.258348 O\n0.868970 0.447633 0.258348 O\n0.610572 0.742864 0.439118 O\n0.702708 0.702708 0.116653 O\n0.742864 0.132292 0.939118 O\n0.552366 0.131029 0.758347 O\n0.257135 0.867707 0.439118 O\n0.131029 0.578661 0.258348 O\n0.868970 0.421338 0.758347 O\n-0.000000 0.297291 0.116653 O\n0.447633 0.578661 0.758347 O\n0.702708 -0.000000 0.616653 O\n0.867707 0.610572 0.939118 O\n0.447633 0.868970 0.258348 O\n0.132292 0.742864 0.939118 O\n0.421338 0.868970 0.758347 O\n0.578661 0.447633 0.758347 O\n0.297291 0.297291 0.616653 O\n0.389427 0.257135 0.939118 O\n0.742864 0.610572 0.439118 O\n0.867707 0.257135 0.439118 O\n0.610572 0.867707 0.939118 O\n0.131029 0.552366 0.758347 O\n0.132292 0.389427 0.439118 O\n0.257135 0.389427 0.939118 O\n",
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{
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"structure_string": "Ba3 Si2 B6 O16\n1.0\n-5.067115 0.016197 -0.004090\n-0.337755 -7.585098 -0.011060\n1.834066 1.815775 8.204284\nBa Si B O\n3 2 6 16\ndirect\n0.500000 -0.000001 0.500000 Ba\n0.379663 0.418862 0.233461 Ba\n0.620338 0.581137 0.766538 Ba\n0.759074 0.173755 0.940783 Si\n0.240927 0.826244 0.059216 Si\n0.021711 0.908482 0.751785 B\n0.978290 0.091517 0.248215 B\n0.968979 0.306717 0.525232 B\n0.815927 0.757688 0.203488 B\n0.184074 0.242311 0.796512 B\n0.031022 0.693282 0.474768 B\n0.299207 0.674536 0.493777 O\n0.866645 0.943409 0.295451 O\n0.133356 0.056590 0.704548 O\n0.472267 0.274850 0.888693 O\n0.527734 0.725149 0.111306 O\n0.700794 0.325463 0.506222 O\n0.905208 0.770916 0.603602 O\n0.855673 0.636283 0.320466 O\n0.996109 0.704809 0.083975 O\n0.003892 0.295190 0.916025 O\n0.144328 0.363716 0.679533 O\n0.221771 0.029100 0.173582 O\n0.216262 0.823164 0.865951 O\n0.783739 0.176835 0.134049 O\n0.094793 0.229083 0.396397 O\n0.778230 0.970899 0.826417 O\n",
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{
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"structure_string": "Tl2 In1 Ga1 F6\n1.0\n-0.000000 4.483074 4.483074\n4.483074 0.000000 4.483074\n4.483074 4.483074 -0.000000\nTl In Ga F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Tl\n0.749999 0.749999 0.749999 Tl\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ga\n0.285251 0.714748 0.714748 F\n0.285251 0.714748 0.285251 F\n0.714748 0.285251 0.714748 F\n0.714748 0.714748 0.285251 F\n0.285251 0.285251 0.714748 F\n0.714748 0.285251 0.285251 F\n",
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{
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"structure_string": "Ba2 Cu2 Te4 O14\n1.0\n5.557823 0.000000 0.000000\n0.000000 6.608996 -3.090345\n0.000000 0.006773 8.626642\nBa Cu Te O\n2 2 4 14\ndirect\n0.250000 0.216614 0.416675 Ba\n0.750000 0.799938 0.583325 Ba\n0.250000 0.633584 0.269270 Cu\n0.750000 0.364314 0.730730 Cu\n0.750000 0.326139 0.155965 Te\n0.750000 0.822430 0.141866 Te\n0.250000 0.680564 0.858135 Te\n0.250000 0.170175 0.844035 Te\n0.497831 0.162566 0.683583 O\n0.993149 0.548274 0.707460 O\n0.506850 0.548274 0.707460 O\n0.750000 0.141764 0.271491 O\n0.006851 0.840815 0.292541 O\n0.493149 0.840815 0.292541 O\n0.502168 0.478984 0.316418 O\n0.500000 0.135049 0.000000 O\n0.750000 0.498718 0.035208 O\n0.250000 0.870273 0.728509 O\n0.997831 0.478984 0.316418 O\n0.250000 0.463512 0.964793 O\n0.002168 0.162566 0.683583 O\n0.000000 0.135049 0.000000 O\n",
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{
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{
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"structure_string": "Li4 Mg4 P4 O16\n1.0\n4.705183 -0.000000 0.000000\n0.000000 5.913614 0.000000\n0.000000 0.000000 10.169455\nLi Mg P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.018774 0.749999 0.277308 Mg\n0.981225 0.250000 0.722691 Mg\n0.481226 0.749999 0.777308 Mg\n0.518774 0.250000 0.222691 Mg\n0.583279 0.749999 0.093844 P\n0.916720 0.749999 0.593844 P\n0.416720 0.250000 0.906156 P\n0.083279 0.250000 0.406156 P\n0.297859 0.250000 0.048322 O\n0.702140 0.749999 0.951677 O\n0.242454 0.749999 0.599818 O\n0.797858 0.749999 0.451678 O\n0.757545 0.250000 0.400182 O\n0.257545 0.749999 0.099818 O\n0.221396 0.042752 0.334542 O\n0.221396 0.457248 0.334542 O\n0.742454 0.250000 0.900182 O\n0.278603 0.042752 0.834542 O\n0.778603 0.957248 0.665457 O\n0.721396 0.542751 0.165458 O\n0.202141 0.250000 0.548322 O\n0.778603 0.542751 0.665457 O\n0.278603 0.457248 0.834542 O\n0.721396 0.957248 0.165458 O\n",
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"created_at": "2022-09-04T14:37:46.101027Z",
"updated_at": "2022-09-04T14:37:46.101051Z",
"structure_string": "Ba4 Hg8 Cl8 O8\n1.0\n11.994042 0.000000 -0.000000\n0.000000 11.994042 -0.000000\n0.000000 0.000000 4.344377\nBa Hg Cl O\n4 8 8 8\ndirect\n0.635119 0.135119 0.000000 Ba\n0.364880 0.864880 0.000000 Ba\n0.135119 0.364880 0.000000 Ba\n0.864880 0.635119 0.000000 Ba\n0.673929 0.421015 0.500000 Hg\n0.326071 0.578985 0.500000 Hg\n0.173929 0.078985 0.500000 Hg\n0.578985 0.673929 0.500000 Hg\n0.826071 0.921015 0.500000 Hg\n0.078985 0.826071 0.500000 Hg\n0.921015 0.173929 0.500000 Hg\n0.421015 0.326071 0.500000 Hg\n0.000000 0.500000 0.500000 Cl\n0.170133 0.670133 0.000000 Cl\n0.500000 0.500000 0.000000 Cl\n0.000000 0.000000 0.000000 Cl\n0.329867 0.170133 0.000000 Cl\n0.670133 0.829867 0.000000 Cl\n0.500000 0.000000 0.500000 Cl\n0.829867 0.329867 0.000000 Cl\n0.769646 0.086110 0.500000 O\n0.586110 0.269646 0.500000 O\n0.413889 0.730354 0.500000 O\n0.269646 0.413889 0.500000 O\n0.913889 0.769646 0.500000 O\n0.230354 0.913889 0.500000 O\n0.086110 0.230354 0.500000 O\n0.730354 0.586110 0.500000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"Hg",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Hg-O",
"density": 6.816907449170137,
"density_atomic": 0.044802205626225396,
"volume": 624.9692310596855,
"volume_molar": 13.441616714679965,
"formula_full": "Ba4 Hg8 Cl8 O8",
"formula_reduced": "BaHg2(ClO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 0.0397243292857141,
"spacegroup": 127
}
]
}