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{
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{
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{
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"structure_string": "Y12 Ir4\n1.0\n6.386972 -0.000000 0.000000\n0.000000 7.216002 0.000000\n-0.000000 -0.000000 9.259379\nY Ir\n12 4\ndirect\n0.630962 0.033936 0.250000 Y\n0.369038 0.966064 0.750000 Y\n0.130962 0.466064 0.750000 Y\n0.869038 0.533936 0.250000 Y\n0.173434 0.176838 0.062283 Y\n0.826565 0.823162 0.937717 Y\n0.673434 0.323162 0.937717 Y\n0.826565 0.823162 0.562283 Y\n0.326566 0.676837 0.062283 Y\n0.173434 0.176838 0.437717 Y\n0.326566 0.676837 0.437717 Y\n0.673434 0.323162 0.562283 Y\n0.454670 0.383690 0.250000 Ir\n0.545329 0.616310 0.750000 Ir\n0.954670 0.116310 0.750000 Ir\n0.045330 0.883690 0.250000 Ir\n",
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{
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"structure_string": "Mg8 Si4 S16\n1.0\n5.943260 -0.000000 0.000000\n0.000000 7.427712 0.000000\n-0.000000 -0.000000 12.710147\nMg Si S\n8 4 16\ndirect\n-0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.491886 0.750000 0.230501 Mg\n0.008114 0.750000 0.730501 Mg\n0.508114 0.250000 0.769499 Mg\n0.991886 0.250000 0.269499 Mg\n0.407250 0.250000 0.089617 Si\n0.092750 0.250000 0.589617 Si\n0.592750 0.750000 0.910383 Si\n0.907250 0.750000 0.410383 Si\n0.251930 0.022862 0.166753 S\n0.248070 0.477138 0.666753 S\n0.251930 0.477138 0.166753 S\n0.248070 0.022862 0.666753 S\n0.748070 0.977137 0.833248 S\n0.751930 0.522862 0.333248 S\n0.260145 0.250000 0.934062 S\n0.236487 0.750000 0.907589 S\n0.739855 0.750000 0.065939 S\n0.760145 0.750000 0.565939 S\n0.763513 0.250000 0.092411 S\n0.736487 0.250000 0.592412 S\n0.751930 0.977137 0.333248 S\n0.263513 0.750000 0.407589 S\n0.239855 0.250000 0.434062 S\n0.748070 0.522862 0.833248 S\n",
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{
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"structure_string": "Ba4 Cl4 O4\n1.0\n4.196832 -0.000000 0.000000\n0.000000 7.638458 0.000000\n-0.000000 -0.000000 9.020077\nBa Cl O\n4 4 4\ndirect\n0.250000 0.775525 0.872436 Ba\n0.750000 0.224475 0.127564 Ba\n0.750000 0.724475 0.372436 Ba\n0.250000 0.275525 0.627565 Ba\n0.250000 0.541483 0.160675 Cl\n0.750000 0.458517 0.839326 Cl\n0.750000 0.958517 0.660675 Cl\n0.250000 0.041483 0.339325 Cl\n0.250000 0.602951 0.539878 O\n0.750000 0.397050 0.460123 O\n0.750000 0.897050 0.039877 O\n0.250000 0.102951 0.960123 O\n",
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{
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"structure_string": "Mg4 Cu4 N4\n1.0\n7.676350 -0.000000 0.000000\n0.000000 3.279371 0.000000\n-0.000000 0.000000 5.468894\nMg Cu N\n4 4 4\ndirect\n0.646839 0.250000 0.413729 Mg\n0.146839 0.250000 0.086271 Mg\n0.353161 0.750000 0.586271 Mg\n0.853161 0.750000 0.913728 Mg\n0.569854 0.250000 0.873754 Cu\n0.069854 0.250000 0.626245 Cu\n0.430146 0.750000 0.126245 Cu\n0.930146 0.750000 0.373755 Cu\n0.865909 0.250000 0.175708 N\n0.365908 0.250000 0.324292 N\n0.134092 0.750000 0.824291 N\n0.634092 0.750000 0.675708 N\n",
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{
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"structure_string": "K4 V4 Pb4 O16\n1.0\n5.788195 -0.000000 0.000000\n0.000000 7.690878 0.000000\n-0.000000 -0.000000 10.102398\nK V Pb O\n4 4 4 16\ndirect\n0.250000 0.177323 0.906782 K\n0.749999 0.822677 0.093218 K\n0.250000 0.677324 0.593218 K\n0.749999 0.322677 0.406782 K\n0.749999 0.252864 0.077840 V\n0.250000 0.747137 0.922160 V\n0.749999 0.752864 0.422160 V\n0.250000 0.247137 0.577840 V\n0.250000 0.005467 0.289101 Pb\n0.749999 0.994533 0.710899 Pb\n0.250000 0.505467 0.210899 Pb\n0.749999 0.494533 0.789101 Pb\n0.505036 0.159750 0.146101 O\n0.005036 0.840250 0.853899 O\n0.005036 0.340250 0.646101 O\n0.505036 0.659750 0.353899 O\n0.494963 0.840250 0.853899 O\n0.994963 0.159750 0.146101 O\n0.250000 0.284638 0.405938 O\n0.749999 0.471715 0.105572 O\n0.250000 0.784638 0.094062 O\n0.749999 0.215362 0.905938 O\n0.749999 0.971715 0.394428 O\n0.250000 0.028285 0.605572 O\n0.494963 0.340250 0.646101 O\n0.250000 0.528285 0.894428 O\n0.749999 0.715362 0.594062 O\n0.994963 0.659750 0.353899 O\n",
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{
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"structure_string": "Sr4 Lu8 Se16\n1.0\n4.066101 -0.000000 0.000000\n0.000000 12.470250 0.000000\n-0.000000 -0.000000 14.723941\nSr Lu Se\n4 8 16\ndirect\n0.250000 0.760692 0.333097 Sr\n0.250000 0.260692 0.166903 Sr\n0.750000 0.239308 0.666903 Sr\n0.750000 0.739308 0.833097 Sr\n0.750000 0.083243 0.402750 Lu\n0.750000 0.583243 0.097250 Lu\n0.250000 0.416757 0.902750 Lu\n0.250000 0.916757 0.597250 Lu\n0.750000 0.559949 0.610690 Lu\n0.250000 0.940051 0.110690 Lu\n0.250000 0.440051 0.389310 Lu\n0.750000 0.059949 0.889310 Lu\n0.250000 0.028336 0.284465 Se\n0.250000 0.908556 0.923891 Se\n0.250000 0.408556 0.576109 Se\n0.750000 0.471664 0.784465 Se\n0.750000 0.971664 0.715535 Se\n0.250000 0.528336 0.215535 Se\n0.750000 0.372232 0.030344 Se\n0.250000 0.704324 0.666976 Se\n0.250000 0.627768 0.969656 Se\n0.250000 0.127768 0.530344 Se\n0.750000 0.295676 0.333024 Se\n0.750000 0.795676 0.166976 Se\n0.750000 0.591444 0.423891 Se\n0.250000 0.204324 0.833024 Se\n0.750000 0.872232 0.469656 Se\n0.750000 0.091444 0.076109 Se\n",
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{
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"structure_string": "Rb4 Ga4 H16\n1.0\n5.678481 -0.000000 0.000000\n0.000000 7.420792 0.000000\n-0.000000 -0.000000 9.280672\nRb Ga H\n4 4 16\ndirect\n0.250000 0.333383 0.679665 Rb\n0.250000 0.166617 0.179665 Rb\n0.750000 0.666617 0.320334 Rb\n0.750000 0.833383 0.820334 Rb\n0.250000 0.691350 0.066688 Ga\n0.250000 0.808650 0.566687 Ga\n0.750000 0.308650 0.933312 Ga\n0.750000 0.191350 0.433312 Ga\n0.477728 0.681363 0.581853 H\n0.022272 0.818637 0.081853 H\n0.022272 0.681363 0.581853 H\n0.477728 0.818637 0.081853 H\n0.522272 0.318637 0.418147 H\n0.977728 0.181363 0.918147 H\n0.750000 0.051878 0.301886 H\n0.750000 0.095190 0.586806 H\n0.250000 0.948122 0.698114 H\n0.250000 0.551878 0.198114 H\n0.522272 0.181363 0.918147 H\n0.750000 0.404810 0.086806 H\n0.250000 0.904810 0.413194 H\n0.250000 0.595190 0.913194 H\n0.750000 0.448122 0.801886 H\n0.977728 0.318637 0.418147 H\n",
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{
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"updated_at": "2022-09-04T14:38:45.604148Z",
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"created_at": "2022-09-04T14:38:45.732364Z",
"updated_at": "2022-09-04T14:38:45.732389Z",
"structure_string": "Ag4 Cl4 O16\n1.0\n5.480558 -0.000000 0.000000\n0.000000 7.051790 0.000000\n-0.000000 -0.000000 7.953277\nAg Cl O\n4 4 16\ndirect\n0.250000 0.180200 0.676899 Ag\n0.250000 0.319800 0.176899 Ag\n0.750000 0.819800 0.323101 Ag\n0.750000 0.680200 0.823101 Ag\n0.250000 0.681764 0.564577 Cl\n0.250000 0.818236 0.064577 Cl\n0.750000 0.318236 0.435423 Cl\n0.750000 0.181764 0.935423 Cl\n0.250000 0.574594 0.408424 O\n0.250000 0.925406 0.908424 O\n0.750000 0.054617 0.789792 O\n0.750000 0.445383 0.289792 O\n0.250000 0.945383 0.210208 O\n0.250000 0.554617 0.710209 O\n0.530373 0.195031 0.427949 O\n0.469628 0.804969 0.572051 O\n0.030373 0.804969 0.572051 O\n0.469628 0.695031 0.072051 O\n0.750000 0.074594 0.091576 O\n0.030373 0.695031 0.072051 O\n0.969628 0.195031 0.427949 O\n0.530373 0.304969 0.927950 O\n0.969628 0.304969 0.927950 O\n0.750000 0.425406 0.591577 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Cl",
"O"
],
"chemical_system": "Ag-Cl-O",
"density": 4.479994881691631,
"density_atomic": 0.07808021209157096,
"volume": 307.3762142430308,
"volume_molar": 7.712761785197701,
"formula_full": "Ag4 Cl4 O16",
"formula_reduced": "AgClO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 1.7611325545833336,
"spacegroup": 62
}
]
}