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{
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"structure_string": "Mo3 Cl18\n1.0\n10.401797 0.000000 0.000000\n-5.200899 9.008220 0.000000\n-0.000000 -0.000000 5.530763\nMo Cl\n3 18\ndirect\n0.000000 0.000000 0.000000 Mo\n0.333333 0.666667 0.503682 Mo\n0.666667 0.333333 0.496318 Mo\n0.562049 0.437952 0.254692 Cl\n0.437952 0.875903 0.745308 Cl\n0.124097 0.562048 0.745308 Cl\n0.437952 0.562048 0.745308 Cl\n0.771247 0.542495 0.737731 Cl\n0.457505 0.228753 0.737731 Cl\n0.771247 0.228753 0.737731 Cl\n0.228753 0.457505 0.262268 Cl\n0.542495 0.771247 0.262268 Cl\n0.228753 0.771247 0.262268 Cl\n0.895399 0.790796 0.241458 Cl\n0.209204 0.104602 0.241458 Cl\n0.895399 0.104602 0.241458 Cl\n0.104602 0.209204 0.758542 Cl\n0.790796 0.895398 0.758542 Cl\n0.104601 0.895398 0.758542 Cl\n0.875903 0.437952 0.254692 Cl\n0.562049 0.124097 0.254692 Cl\n",
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{
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"structure_string": "Ca4 Sn4 S12\n1.0\n0.000000 7.288451 0.110962\n9.942473 0.000000 0.000000\n0.000000 -1.334902 -7.171942\nCa Sn S\n4 4 12\ndirect\n0.763990 0.391626 0.103984 Ca\n0.736010 0.891626 0.896017 Ca\n0.236010 0.608374 0.896017 Ca\n0.263990 0.108374 0.103983 Ca\n0.011102 0.807795 0.359955 Sn\n0.488898 0.307795 0.640045 Sn\n0.988898 0.192204 0.640045 Sn\n0.511102 0.692204 0.359955 Sn\n0.564749 0.158832 0.908413 S\n0.935251 0.658832 0.091588 S\n0.434586 0.479537 0.221298 S\n0.065414 0.979537 0.778702 S\n0.565414 0.520463 0.778702 S\n0.318698 0.786440 0.571647 S\n0.681302 0.213559 0.428353 S\n0.818698 0.713559 0.571647 S\n0.064749 0.341168 0.908413 S\n0.181302 0.286441 0.428353 S\n0.934586 0.020463 0.221298 S\n0.435251 0.841168 0.091587 S\n",
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{
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"structure_string": "Tl8 B8 O16\n1.0\n7.409393 -0.000000 0.000000\n0.000000 7.409393 0.000000\n-0.000000 -0.000000 9.440188\nTl B O\n8 8 16\ndirect\n0.264992 0.263674 0.995989 Tl\n0.263674 0.735008 0.745989 Tl\n0.735008 0.736325 0.495988 Tl\n0.256906 0.022724 0.408589 Tl\n0.977276 0.256906 0.658589 Tl\n0.022724 0.743093 0.158589 Tl\n0.743093 0.977276 0.908589 Tl\n0.736325 0.264992 0.245988 Tl\n0.546252 0.594625 0.020040 B\n0.405375 0.546252 0.270040 B\n0.594625 0.453747 0.770040 B\n0.453747 0.405375 0.520040 B\n0.865199 0.542196 0.919511 B\n0.457803 0.865199 0.169511 B\n0.134801 0.457803 0.419511 B\n0.542196 0.134801 0.669511 B\n0.499964 0.209745 0.538431 O\n0.044977 0.557447 0.940521 O\n0.442552 0.044977 0.190521 O\n0.557447 0.955023 0.690521 O\n0.955023 0.442552 0.440521 O\n0.746937 0.574989 0.032564 O\n0.425010 0.746937 0.282564 O\n0.574989 0.253062 0.782564 O\n0.253062 0.425010 0.532564 O\n0.461112 0.485295 0.129857 O\n0.538887 0.514704 0.629857 O\n0.514704 0.461112 0.379857 O\n0.790255 0.499964 0.788431 O\n0.500035 0.790255 0.038431 O\n0.209745 0.500035 0.288431 O\n0.485295 0.538887 0.879857 O\n",
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"structure_string": "Bi8 Se4 O20\n1.0\n5.544918 -0.000000 -0.000000\n-2.772458 8.220124 0.000000\n0.000000 -0.000000 11.370567\nBi Se O\n8 4 20\ndirect\n0.403253 0.829984 0.612970 Bi\n0.903253 0.829984 0.387030 Bi\n0.073269 0.170016 0.612970 Bi\n0.247103 0.500000 0.876580 Bi\n0.747104 0.500000 0.123420 Bi\n0.763126 0.500000 0.615685 Bi\n0.263126 0.500000 0.384315 Bi\n0.573270 0.170016 0.387030 Bi\n0.894058 0.827915 0.863532 Se\n0.066143 0.172085 0.136468 Se\n0.394058 0.827915 0.136468 Se\n0.566143 0.172085 0.863532 Se\n0.344671 0.297186 0.073106 O\n0.047484 0.702813 0.926895 O\n0.764081 0.000000 0.500000 O\n0.264081 0.000000 0.500000 O\n0.440725 0.311438 0.795341 O\n0.169747 0.099454 0.260525 O\n0.070293 0.900546 0.739475 O\n0.547485 0.702813 0.073106 O\n0.844671 0.297186 0.926895 O\n0.138809 0.500000 0.700555 O\n0.638810 0.500000 0.299445 O\n0.062010 0.673555 0.506335 O\n0.388457 0.326445 0.493666 O\n0.562011 0.673555 0.493666 O\n0.888457 0.326445 0.506335 O\n0.629287 0.688562 0.795341 O\n0.940726 0.311438 0.204660 O\n0.129287 0.688562 0.204660 O\n0.570293 0.900546 0.260525 O\n0.669747 0.099454 0.739475 O\n",
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"structure_string": "Sr1 H1 I1\n1.0\n7.404471 0.000000 0.000000\n0.000000 7.404471 0.000000\n0.000000 -0.000000 9.456244\nSr H I\n1 1 1\ndirect\n0.000000 0.000000 0.582470 Sr\n0.000000 0.000000 0.351668 H\n0.000000 -0.000000 -0.097694 I\n",
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"structure_string": "Rb4 Na4 Si8 O20\n1.0\n0.000000 4.910690 -0.001867\n13.708933 0.000000 0.000000\n0.000000 -0.134109 -7.706477\nRb Na Si O\n4 4 8 20\ndirect\n0.278308 0.802795 0.217104 Rb\n0.278308 0.697205 0.717104 Rb\n0.721692 0.302795 0.282896 Rb\n0.721692 0.197205 0.782896 Rb\n0.227620 0.092627 0.033032 Na\n0.227620 0.407373 0.533033 Na\n0.772380 0.907373 0.966968 Na\n0.772380 0.592627 0.466968 Na\n0.796466 0.868990 0.518705 Si\n0.301187 0.954016 0.714395 Si\n0.698813 0.454016 0.785606 Si\n0.203534 0.368990 0.981296 Si\n0.203534 0.131010 0.481296 Si\n0.796466 0.631010 0.018704 Si\n0.301187 0.545983 0.214395 Si\n0.698813 0.045984 0.285606 Si\n0.251936 0.071799 0.669927 O\n0.244292 0.931317 0.912978 O\n0.729305 0.756690 0.499334 O\n0.755708 0.431317 0.587023 O\n0.270695 0.256690 0.000667 O\n0.122084 0.611570 0.072072 O\n0.251936 0.428201 0.169927 O\n0.375419 0.429820 0.831432 O\n0.122084 0.888430 0.572072 O\n0.755708 0.068683 0.087023 O\n0.748064 0.928201 0.330073 O\n0.748064 0.571798 0.830073 O\n0.375420 0.070180 0.331431 O\n0.244292 0.568683 0.412977 O\n0.877916 0.111570 0.427929 O\n0.624580 0.570180 0.168569 O\n0.877916 0.388430 0.927929 O\n0.624580 0.929820 0.668569 O\n0.729305 0.743309 -0.000666 O\n0.270695 0.243310 0.500667 O\n",
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"structure_string": "Ba8 In4\n1.0\n5.902402 -0.000000 0.000000\n0.000000 8.049115 0.000000\n-0.000000 -0.000000 10.933828\nBa In\n8 4\ndirect\n0.250000 0.021347 0.694848 Ba\n0.250000 0.521347 0.805153 Ba\n0.750000 0.978652 0.305152 Ba\n0.750000 0.478653 0.194848 Ba\n0.250000 0.678009 0.425739 Ba\n0.250000 0.178009 0.074261 Ba\n0.750000 0.321991 0.574261 Ba\n0.750000 0.821991 0.925739 Ba\n0.250000 0.229657 0.396032 In\n0.250000 0.729656 0.103968 In\n0.750000 0.770343 0.603968 In\n0.750000 0.270343 0.896032 In\n",
"nsites": 12,
"nelements": 2,
"elements": [
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"In"
],
"chemical_system": "Ba-In",
"density": 4.98007833869676,
"density_atomic": 0.02310106972657059,
"volume": 519.4564642258854,
"volume_molar": 26.068666218834885,
"formula_full": "Ba8 In4",
"formula_reduced": "Ba2In",
"formula_anonymous": "AB2",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-38758",
"created_at": "2022-09-04T14:38:36.328661Z",
"updated_at": "2022-09-04T14:38:36.328686Z",
"structure_string": "Li4 Yb8 In4 Ge8\n1.0\n4.377306 -0.000000 0.000000\n0.000000 7.142305 0.000000\n0.000000 0.000000 16.615468\nYb Li In Ge\n8 4 4 8\ndirect\n0.750001 0.985127 0.279536 Yb\n0.250000 0.514874 0.779536 Yb\n0.750001 0.485127 0.220464 Yb\n0.250000 0.014873 0.720464 Yb\n0.750001 0.843156 0.062117 Yb\n0.250000 0.656845 0.562117 Yb\n0.750001 0.343155 0.437883 Yb\n0.250000 0.156845 0.937883 Yb\n0.750001 0.490269 0.933071 Li\n0.250000 0.009732 0.433070 Li\n0.750001 0.990269 0.566930 Li\n0.250000 0.509732 0.066930 Li\n0.750001 0.844610 0.846739 In\n0.250000 0.655391 0.346739 In\n0.750001 0.344610 0.653261 In\n0.250000 0.155391 0.153261 In\n0.750001 0.269405 0.060724 Ge\n0.750001 0.731490 0.684229 Ge\n0.250000 0.768511 0.184229 Ge\n0.750001 0.231489 0.815771 Ge\n0.250000 0.268511 0.315771 Ge\n0.750001 0.769406 0.439276 Ge\n0.250000 0.730595 0.939276 Ge\n0.250000 0.230595 0.560724 Ge\n",
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"elements": [
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],
"chemical_system": "Ge-In-Li-Yb",
"density": 7.839637572138356,
"density_atomic": 0.046201211493805044,
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"volume_molar": 13.03459490625584,
"formula_full": "Li4 Yb8 In4 Ge8",
"formula_reduced": "LiYb2InGe2",
"formula_anonymous": "ABC2D2",
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]
}