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{
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{
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{
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"structure_string": "Na6 Zr2 Si4 O17\n1.0\n5.352367 0.030409 0.059377\n2.515399 4.724567 0.059377\n-0.058333 -0.035254 14.044758\nNa Zr Si O\n6 2 4 17\ndirect\n0.176911 0.176911 0.111254 Na\n0.823090 0.823091 0.888746 Na\n0.500720 0.500721 0.244004 Na\n0.499281 0.499282 0.755997 Na\n0.817187 0.817188 0.385415 Na\n0.182813 0.182814 0.614585 Na\n0.500000 0.500001 0.000000 Zr\n0.500000 0.500001 0.500000 Zr\n0.153666 0.153667 0.877374 Si\n0.846334 0.846335 0.122627 Si\n0.836952 0.836953 0.629519 Si\n0.163049 0.163049 0.370481 Si\n0.295472 0.295472 0.449083 O\n0.284825 0.284826 0.956221 O\n0.715175 0.715176 0.043779 O\n0.679648 0.188798 0.616778 O\n0.188797 0.679649 0.616778 O\n0.320353 0.811204 0.383222 O\n0.811203 0.320353 0.383222 O\n0.711085 0.190430 0.105578 O\n0.235367 0.235367 0.264080 O\n0.809571 0.288917 0.894423 O\n0.288916 0.809572 0.894423 O\n0.190430 0.711085 0.105578 O\n0.704529 0.704530 0.550917 O\n0.225249 0.225250 0.770032 O\n0.774751 0.774752 0.229969 O\n0.764633 0.764635 0.735920 O\n0.000000 0.000000 0.500000 O\n",
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{
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"structure_string": "Ba4 Cl8\n1.0\n4.733923 -0.000000 0.000000\n-0.000000 7.875217 0.000000\n0.000000 0.000000 9.497074\nBa Cl\n4 8\ndirect\n0.250000 0.748613 0.619052 Ba\n0.750000 0.251388 0.380947 Ba\n0.250000 0.248612 0.880947 Ba\n0.750000 0.751388 0.119052 Ba\n0.250000 0.530433 0.328487 Cl\n0.750000 0.469567 0.671513 Cl\n0.250000 0.030433 0.171513 Cl\n0.750000 0.969567 0.828486 Cl\n0.750000 0.856353 0.430796 Cl\n0.250000 0.143648 0.569203 Cl\n0.750000 0.356353 0.069203 Cl\n0.250000 0.643648 0.930796 Cl\n",
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{
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"structure_string": "H12 Cl4 O20\n1.0\n8.131565 0.000000 0.000000\n0.000000 5.966691 -0.000000\n0.000000 -0.000000 7.296064\nH Cl O\n12 4 20\ndirect\n0.091725 0.611582 0.177203 H\n0.591726 0.888418 0.322797 H\n0.908275 0.111582 0.822797 H\n0.408275 0.388418 0.677202 H\n0.908275 0.388418 0.822797 H\n0.408275 0.111582 0.677202 H\n0.091725 0.888418 0.177203 H\n0.591726 0.611582 0.322797 H\n0.244538 0.750000 0.074505 H\n0.744539 0.750000 0.425494 H\n0.755462 0.250000 -0.074505 H\n0.255462 0.250000 0.574505 H\n0.565474 0.750000 0.815134 Cl\n0.065474 0.750000 0.684865 Cl\n0.934526 0.250000 0.315134 Cl\n0.434526 0.250000 0.184865 Cl\n0.060769 0.550351 0.805034 O\n0.665241 0.750000 0.322621 O\n0.165241 0.750000 0.177379 O\n0.439231 0.050351 0.305034 O\n-0.060769 0.449649 0.194965 O\n0.560769 0.550351 0.694965 O\n0.060769 0.949649 0.805034 O\n0.560769 0.949649 0.694965 O\n0.439231 0.449649 0.305034 O\n0.282791 0.250000 0.082743 O\n0.424081 0.750000 -0.062773 O\n-0.075920 0.750000 0.562773 O\n0.575920 0.250000 0.062773 O\n0.075920 0.250000 0.437227 O\n0.717209 0.750000 0.917256 O\n0.217209 0.750000 0.582743 O\n0.834760 0.250000 0.822620 O\n0.782792 0.250000 0.417256 O\n-0.060769 0.050351 0.194965 O\n0.334759 0.250000 0.677379 O\n",
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"structure_string": "Zn4 H8 Se4 O16\n1.0\n0.000000 4.820000 0.002194\n12.844979 0.000000 0.000000\n0.000000 -4.514998 -5.719510\nZn H Se O\n4 8 4 16\ndirect\n0.289259 0.270037 0.619048 Zn\n0.710741 0.770037 0.880953 Zn\n0.710742 0.729963 0.380953 Zn\n0.289259 0.229963 0.119047 Zn\n0.756810 0.106393 0.945993 H\n0.243190 0.606393 0.554007 H\n0.243190 0.893607 0.054007 H\n0.756810 0.393607 0.445993 H\n0.911344 0.126852 0.210817 H\n0.088657 0.626852 0.289184 H\n0.088656 0.873148 0.789184 H\n0.911344 0.373148 0.710817 H\n0.133151 0.595409 0.887637 Se\n0.866849 0.095409 0.612364 Se\n0.866849 0.404591 0.112363 Se\n0.133151 0.904591 0.387637 Se\n0.021752 0.891408 0.890352 O\n-0.021752 0.391408 0.609648 O\n0.534040 0.374624 0.123594 O\n0.465961 0.874624 0.376407 O\n0.465960 0.625376 0.876407 O\n0.534040 0.125376 0.623594 O\n0.775744 0.330790 0.876855 O\n0.224256 0.830790 0.623146 O\n0.775744 0.169210 0.376855 O\n0.215686 0.177428 0.827572 O\n0.784314 0.677428 0.672429 O\n0.784314 0.822572 0.172429 O\n0.215686 0.322572 0.327572 O\n0.021752 0.608592 0.390352 O\n0.224256 0.669210 0.123146 O\n-0.021752 0.108592 0.109648 O\n",
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"created_at": "2022-09-04T14:36:41.105620Z",
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"structure_string": "Tl4 Si2 Se6\n1.0\n6.916449 0.011532 -0.013362\n-2.738696 -6.363452 0.096351\n-3.252108 1.379904 -8.061229\nTl Si Se\n4 2 6\ndirect\n0.742799 0.319480 0.104359 Tl\n0.257201 0.680521 0.895641 Tl\n0.887805 0.059618 0.668861 Tl\n0.112195 0.940382 0.331139 Tl\n0.431732 0.547345 0.318597 Si\n0.568267 0.452655 0.681403 Si\n0.764066 0.712663 0.909021 Se\n0.235934 0.287338 0.090979 Se\n0.521335 0.885832 0.271052 Se\n0.478665 0.114169 0.728948 Se\n0.234484 0.473455 0.494865 Se\n0.765516 0.526546 0.505135 Se\n",
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"structure_string": "Lu8 Al8\n1.0\n5.506175 0.000000 0.000000\n0.000000 5.749018 0.000000\n0.000000 0.000000 11.179928\nLu Al\n8 8\ndirect\n0.250000 0.394610 0.330047 Lu\n0.749999 0.605391 0.669953 Lu\n0.749999 0.394610 0.169953 Lu\n0.250000 0.605391 0.830047 Lu\n0.250000 0.158198 0.018045 Lu\n0.749999 0.841803 0.981955 Lu\n0.749999 0.158198 0.481955 Lu\n0.250000 0.841803 0.518045 Lu\n0.000000 0.930006 0.250000 Al\n0.500000 0.069994 0.750000 Al\n0.000000 0.069994 0.750000 Al\n0.500000 0.930006 0.250000 Al\n0.250000 0.655370 0.095506 Al\n0.749999 0.344631 0.904494 Al\n0.749999 0.655370 0.404494 Al\n0.250000 0.344631 0.595506 Al\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Lu",
"Al"
],
"chemical_system": "Al-Lu",
"density": 7.580487115225223,
"density_atomic": 0.04521029047251403,
"volume": 353.9017297340156,
"volume_molar": 13.320287697910745,
"formula_full": "Lu8 Al8",
"formula_reduced": "LuAl",
"formula_anonymous": "AB",
"energy_above_hull": 0.7966292750000001,
"spacegroup": 57
},
{
"id": "jvasp-111701",
"created_at": "2022-09-04T14:38:41.683029Z",
"updated_at": "2022-09-04T14:38:41.683055Z",
"structure_string": "Sr4 Ga4 H20\n1.0\n4.718614 0.000000 0.000000\n-0.000000 8.509369 0.000000\n0.000000 0.000000 8.813851\nSr Ga H\n4 4 20\ndirect\n0.749999 0.494188 0.317177 Sr\n0.250000 0.505812 0.682823 Sr\n0.250000 0.005812 0.817177 Sr\n0.749999 0.994188 0.182823 Sr\n0.749999 0.336997 0.916881 Ga\n0.250000 0.663003 0.083119 Ga\n0.250000 0.163003 0.416881 Ga\n0.749999 0.836997 0.583119 Ga\n0.749999 0.974176 0.911689 H\n0.975009 0.725652 0.168861 H\n0.475009 0.274348 0.831139 H\n0.250000 0.714504 0.908403 H\n0.975009 0.225652 0.331139 H\n0.749999 0.285496 0.091596 H\n0.250000 0.025824 0.088311 H\n0.475009 0.774348 0.668861 H\n0.250000 0.525824 0.411689 H\n0.250000 0.475359 0.098222 H\n0.749999 0.024641 0.598222 H\n0.250000 0.975359 0.401778 H\n0.250000 0.214504 0.591596 H\n0.749999 0.524641 0.901778 H\n0.024990 0.274348 0.831139 H\n0.524990 0.725652 0.168861 H\n0.524990 0.225652 0.331139 H\n0.024990 0.774348 0.668861 H\n0.749999 0.474176 0.588311 H\n0.749999 0.785496 0.408403 H\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Ga-H-Sr",
"density": 3.047693817222709,
"density_atomic": 0.07911895058357596,
"volume": 353.89751498817816,
"volume_molar": 7.611502320975068,
"formula_full": "Sr4 Ga4 H20",
"formula_reduced": "SrGaH5",
"formula_anonymous": "ABC5",
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"spacegroup": 62
}
]
}