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{
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"structure_string": "Ba8 O2 F12\n1.0\n8.770294 -0.000000 -0.000000\n0.000000 8.770294 0.000000\n0.000000 0.000000 6.303881\nBa O F\n8 2 12\ndirect\n0.500000 0.754121 0.793893 Ba\n0.254121 0.000000 0.293893 Ba\n0.745878 0.000000 0.293893 Ba\n0.500000 0.245878 0.793893 Ba\n0.000000 0.254121 0.706107 Ba\n0.754121 0.500000 0.206107 Ba\n0.245878 0.500000 0.206107 Ba\n0.000000 0.745878 0.706107 Ba\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.964828 F\n0.000000 0.500000 0.464828 F\n0.720919 0.279081 0.500000 F\n0.279081 0.279081 0.500000 F\n0.220919 0.220919 0.000000 F\n0.220919 0.779080 0.000000 F\n0.500000 0.000000 0.535171 F\n0.500000 0.000000 0.035172 F\n0.779080 0.779080 0.000000 F\n0.279081 0.720919 0.500000 F\n0.779080 0.220919 0.000000 F\n0.720919 0.720919 0.500000 F\n",
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{
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"structure_string": "K1 Rb2 Tl1 I6\n1.0\n7.637169 0.000000 4.409321\n2.545723 7.200391 4.409321\n0.000000 -0.000000 8.818642\nK Rb Tl I\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Tl\n0.760699 0.239301 0.239301 I\n0.239301 0.239301 0.760699 I\n0.239301 0.760699 0.760699 I\n0.239301 0.760699 0.239301 I\n0.760699 0.239301 0.760698 I\n0.760699 0.760699 0.239301 I\n",
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{
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"structure_string": "K2 Bi2 P4 S12\n1.0\n0.000000 6.654454 -0.027687\n7.394637 0.000000 0.000000\n0.000000 -0.342323 -9.855206\nK Bi P S\n2 2 4 12\ndirect\n0.697042 0.472737 0.497547 K\n0.302958 0.972738 0.502453 K\n0.216037 0.208262 0.016316 Bi\n0.783963 0.708262 0.983685 Bi\n0.315184 0.689091 0.175093 P\n0.804038 0.960414 0.698060 P\n0.684816 0.189090 0.824908 P\n0.195962 0.460413 0.301941 P\n0.912212 0.379550 0.825429 S\n0.832484 0.045610 0.509290 S\n0.057975 0.878592 0.808936 S\n0.647296 0.073542 0.014560 S\n0.408283 0.264674 0.274226 S\n0.167516 0.545610 0.490711 S\n0.352704 0.573542 0.985441 S\n0.591717 0.764674 0.725775 S\n0.087788 0.879550 0.174571 S\n0.577481 0.776423 0.258562 S\n0.942025 0.378591 0.191065 S\n0.422519 0.276423 0.741439 S\n",
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"structure_string": "Ba2 Y2 Br10\n1.0\n5.929508 3.917606 0.012137\n-5.929508 3.917606 -0.012137\n-4.314904 0.000000 10.433805\nBa Y Br\n2 2 10\ndirect\n0.485079 0.485078 0.750000 Ba\n0.514922 0.514922 0.250000 Ba\n0.000000 -0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.052227 0.620756 0.631126 Br\n0.791735 0.570904 0.024867 Br\n0.379244 0.947774 0.131125 Br\n0.056688 0.056687 0.750000 Br\n0.570904 0.791735 0.475134 Br\n0.429098 0.208266 0.524867 Br\n0.943314 0.943313 0.250000 Br\n0.620757 0.052226 0.868875 Br\n0.208266 0.429097 -0.024867 Br\n0.947775 0.379244 0.368875 Br\n",
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"structure_string": "As8 Se4 S8\n1.0\n9.502182 0.000000 0.000000\n-0.000000 4.258737 1.163697\n-0.000000 0.408257 12.101764\nAs Se S\n8 4 8\ndirect\n0.368860 0.443257 0.275433 As\n0.131140 0.443257 0.775433 As\n0.631139 0.556745 0.724567 As\n0.868860 0.556744 0.224567 As\n0.172995 0.798347 0.013825 As\n0.327005 0.798347 0.513825 As\n0.827005 0.201654 -0.013825 As\n0.672995 0.201654 0.486175 As\n0.583381 0.685590 0.336835 Se\n0.916619 0.685590 0.836835 Se\n0.416619 0.314412 0.663164 Se\n0.083381 0.314412 0.163165 Se\n0.200972 0.563330 0.398647 S\n0.299028 0.563330 0.898647 S\n0.799027 0.436672 0.601353 S\n0.700972 0.436671 0.101353 S\n0.371620 0.878946 0.114723 S\n0.128380 0.878946 0.614723 S\n0.628380 0.121055 0.885277 S\n0.871620 0.121055 0.385277 S\n",
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"structure_string": "Sc12 Si12 Pt4\n1.0\n4.038989 -0.000000 0.000000\n0.000000 10.253170 0.000000\n-0.000000 0.000000 11.718808\nSc Si Pt\n12 12 4\ndirect\n0.250000 0.875689 0.020393 Sc\n0.750000 0.157762 0.698938 Sc\n0.750000 0.342238 0.198938 Sc\n0.250000 0.842238 0.301063 Sc\n0.750000 0.420154 0.900398 Sc\n0.750000 0.079846 0.400398 Sc\n0.250000 0.657762 0.801063 Sc\n0.250000 0.920154 0.599602 Sc\n0.750000 0.375689 0.479607 Sc\n0.750000 0.124311 0.979607 Sc\n0.250000 0.624311 0.520393 Sc\n0.250000 0.579846 0.099602 Sc\n0.750000 0.747809 0.655705 Si\n0.750000 0.686268 0.957164 Si\n0.750000 0.813732 0.457164 Si\n0.250000 0.313732 0.042836 Si\n0.250000 0.186268 0.542836 Si\n0.750000 0.752191 0.155705 Si\n0.250000 0.482420 0.324535 Si\n0.250000 0.247809 0.844295 Si\n0.750000 0.517580 0.675465 Si\n0.750000 0.982420 0.175465 Si\n0.250000 0.017580 0.824535 Si\n0.250000 0.252191 0.344295 Si\n0.750000 0.613501 0.322970 Pt\n0.250000 0.386499 0.677030 Pt\n0.250000 0.113501 0.177030 Pt\n0.750000 0.886499 0.822970 Pt\n",
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"structure_string": "K6 Mo4 Br2 O14\n1.0\n2.989044 -5.177177 0.000000\n2.989044 5.177177 -0.000000\n0.000000 0.000000 15.688623\nK Mo Br O\n6 4 2 14\ndirect\n0.666666 0.333332 0.458012 K\n0.333332 0.666666 0.541988 K\n0.333332 0.666666 0.958012 K\n0.666666 0.333332 0.750000 K\n0.666666 0.333332 0.041988 K\n0.333332 0.666666 0.250000 K\n0.000000 0.000000 0.870208 Mo\n0.000000 0.000000 0.629791 Mo\n0.000000 0.000000 0.370208 Mo\n0.000000 0.000000 0.129791 Mo\n0.666666 0.333332 0.250000 Br\n0.333332 0.666666 0.750000 Br\n0.316633 0.158317 0.908914 O\n0.841682 0.683366 0.591086 O\n0.158317 0.316633 0.091086 O\n0.000000 0.000000 0.750000 O\n0.683366 0.841682 0.091086 O\n0.683366 0.841682 0.408914 O\n0.841682 0.158316 0.591086 O\n0.158316 0.841682 0.091086 O\n0.158317 0.316633 0.408914 O\n0.841682 0.683366 0.908914 O\n0.158316 0.841682 0.408914 O\n0.000000 0.000000 0.250000 O\n0.316633 0.158317 0.591086 O\n0.841682 0.158316 0.908914 O\n",
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"created_at": "2022-09-04T14:38:38.606480Z",
"updated_at": "2022-09-04T14:38:38.606496Z",
"structure_string": "Y6 Cr1 Ge2 S14\n1.0\n6.010402 -0.002360 0.013949\n-0.007770 8.388344 4.789801\n-0.022314 0.046151 9.659270\nY Cr Ge S\n6 1 2 14\ndirect\n0.738008 0.217405 0.634670 Y\n0.738014 0.634667 0.147943 Y\n0.738007 0.147935 0.217415 Y\n0.227516 0.788041 0.359519 Y\n0.227479 0.359536 0.852414 Y\n0.227499 0.852424 0.788032 Y\n0.557155 -0.000001 0.000010 Cr\n0.167015 0.333333 0.333345 Ge\n0.653825 0.666656 0.666656 Ge\n0.494166 0.908758 0.523422 S\n0.006062 0.430594 0.089403 S\n0.006082 0.480011 0.430619 S\n0.006078 0.089393 0.480029 S\n0.027142 0.666675 0.666650 S\n0.541656 0.333334 0.333341 S\n0.319934 0.103084 0.139452 S\n0.791048 0.246269 0.898036 S\n0.791058 0.855726 0.246237 S\n0.494169 0.523425 0.567782 S\n0.319942 0.757463 0.103066 S\n0.319950 0.139438 0.757496 S\n0.791049 0.898030 0.855717 S\n0.494150 0.567800 0.908750 S\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Y",
"Cr",
"Ge",
"S"
],
"chemical_system": "Cr-Ge-S-Y",
"density": 4.033217817055584,
"density_atomic": 0.04735739952996541,
"volume": 485.6685592596093,
"volume_molar": 12.716367072033776,
"formula_full": "Y6 Cr1 Ge2 S14",
"formula_reduced": "Y6Cr(GeS7)2",
"formula_anonymous": "AB2C6D14",
"energy_above_hull": 2.7164326956521743,
"spacegroup": 143
}
]
}