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"structure_string": "Nb4 Pd6 Se16\n1.0\n3.606989 0.000000 0.000000\n0.000000 10.770274 0.000000\n0.000000 -0.000000 15.330467\nNb Pd Se\n4 6 16\ndirect\n0.500000 0.786288 0.883615 Nb\n0.500000 0.213712 0.116385 Nb\n0.500000 0.286288 0.616386 Nb\n0.500000 0.713712 0.383615 Nb\n0.000000 0.878787 0.283628 Pd\n0.000000 0.378787 0.216373 Pd\n0.000000 0.121213 0.716373 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.621212 0.783628 Pd\n0.500000 0.751372 0.716466 Se\n0.500000 0.455213 0.116291 Se\n0.500000 0.544786 0.883709 Se\n0.500000 0.748628 0.216466 Se\n0.500000 0.251372 0.783534 Se\n0.500000 0.248628 0.283534 Se\n0.000000 0.543304 0.342677 Se\n0.000000 0.268779 0.490336 Se\n0.000000 0.043304 0.157323 Se\n0.000000 0.956696 0.842677 Se\n0.000000 0.731220 0.509664 Se\n0.500000 0.044786 0.616292 Se\n0.000000 0.231220 0.990336 Se\n0.000000 0.768779 0.009664 Se\n0.000000 0.456696 0.657323 Se\n0.500000 0.955213 0.383709 Se\n",
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{
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"created_at": "2022-09-04T14:35:52.031220Z",
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"structure_string": "Mn6 Se6 O20\n1.0\n6.465604 0.000000 2.381019\n2.351568 6.920461 3.583478\n0.165730 -0.135313 9.519075\nMn Se O\n6 6 20\ndirect\n0.000001 0.499999 0.000000 Mn\n0.500001 0.499999 0.000000 Mn\n0.621749 0.839970 0.916532 Mn\n0.378250 0.160031 0.083467 Mn\n-0.000000 0.000001 0.500000 Mn\n0.500000 0.000001 0.500000 Mn\n0.882650 0.071327 0.163372 Se\n0.872345 0.585503 0.669806 Se\n0.127655 0.414498 0.330193 Se\n0.519361 0.296950 0.664329 Se\n0.480639 0.703051 0.335671 Se\n0.117350 0.928673 0.836628 Se\n0.937774 0.501850 0.215272 O\n0.062225 0.498151 0.784727 O\n0.654895 0.498151 0.784727 O\n0.345105 0.501850 0.215273 O\n0.704768 0.574719 0.015743 O\n0.397542 0.214614 0.588709 O\n0.200865 0.785386 0.411291 O\n0.947437 0.784181 0.925162 O\n0.656781 0.215819 0.074838 O\n0.052563 0.215819 0.074838 O\n0.343218 0.784181 0.925161 O\n0.491045 0.879507 0.138406 O\n0.508957 0.120493 0.861593 O\n0.748319 0.830006 0.673354 O\n0.251680 0.169995 0.326646 O\n0.221668 0.910622 0.646042 O\n0.778331 0.089378 0.353959 O\n0.295231 0.425281 0.984256 O\n0.799134 0.214614 0.588709 O\n0.602458 0.785386 0.411292 O\n",
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"structure_string": "Sm4 Co14 B6\n1.0\n5.061380 -0.000000 0.000000\n-2.530690 4.383284 0.000000\n-0.000000 -0.000000 12.778825\nSm Co B\n4 14 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.260108 Sm\n0.000000 0.000000 0.739892 Sm\n-0.000000 0.500000 0.615873 Co\n0.500000 0.500000 0.615873 Co\n0.500000 0.000000 0.615873 Co\n-0.000000 0.500000 0.384127 Co\n0.500000 0.500000 0.384127 Co\n0.500000 0.000000 0.384127 Co\n-0.000000 0.500000 0.845534 Co\n0.500000 0.000000 0.845534 Co\n-0.000000 0.500000 0.154466 Co\n0.500000 0.500000 0.154466 Co\n0.500000 0.000000 0.154466 Co\n0.666667 0.333333 0.000000 Co\n0.333333 0.666666 0.000000 Co\n0.500000 0.500000 0.845534 Co\n0.666667 0.333333 0.732354 B\n0.333333 0.666666 0.500000 B\n0.666667 0.333333 0.500000 B\n0.333333 0.666666 0.267646 B\n0.666667 0.333333 0.267646 B\n0.333333 0.666666 0.732354 B\n",
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"structure_string": "Cu10 Si4 S14\n1.0\n6.345419 0.000000 0.000000\n-3.172709 8.175629 -0.321464\n0.000000 0.018318 9.611769\nCu Si S\n10 4 14\ndirect\n0.543466 0.758256 0.299826 Cu\n0.632207 0.607697 0.934669 Cu\n0.975490 0.607697 0.434669 Cu\n0.684139 0.039059 0.002424 Cu\n0.057751 0.464848 0.079914 Cu\n0.407098 0.464848 0.579914 Cu\n0.772000 0.898424 0.663986 Cu\n0.354920 0.039059 0.502424 Cu\n0.921984 0.187320 0.375315 Cu\n0.265337 0.187320 0.875315 Cu\n0.214790 0.758256 0.799826 Si\n0.809174 0.328704 0.726992 Si\n0.519530 0.328703 0.226992 Si\n0.126424 0.898424 0.163986 Si\n0.623585 0.544368 0.386057 S\n0.920784 0.544368 0.886057 S\n0.886703 0.112396 0.820536 S\n0.225694 0.112396 0.320536 S\n0.742896 0.823568 0.089893 S\n0.328037 0.967330 0.962140 S\n0.639293 0.967330 0.462140 S\n0.165579 0.670466 0.248218 S\n0.504887 0.670466 0.748218 S\n0.796210 0.230912 0.160918 S\n0.029936 0.407054 0.529615 S\n0.377118 0.407054 0.029615 S\n0.080672 0.823568 0.589894 S\n0.434702 0.230912 0.660918 S\n",
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"structure_string": "La8 Si4 O20\n1.0\n6.680385 0.000000 -2.241346\n0.000000 7.485735 0.000000\n0.026095 0.000000 9.363329\nLa Si O\n8 4 20\ndirect\n0.592772 0.847697 0.888603 La\n0.407228 0.152304 0.111397 La\n0.092772 0.652304 0.888603 La\n0.764861 0.376069 0.486042 La\n0.735139 0.876069 0.513957 La\n0.235139 0.623932 0.513957 La\n0.264861 0.123932 0.486042 La\n0.907228 0.347697 0.111397 La\n0.542661 0.418958 0.798758 Si\n0.957339 0.918958 0.201241 Si\n0.457339 0.581042 0.201241 Si\n0.042661 0.081042 0.798758 Si\n0.249585 0.962428 0.863284 O\n0.250415 0.462428 0.136716 O\n0.750415 0.037572 0.136716 O\n0.749585 0.537572 0.863284 O\n0.453657 0.874152 0.613894 O\n0.134042 0.068255 0.205838 O\n0.365958 0.568255 0.794162 O\n0.494224 0.365501 0.619197 O\n0.005775 0.865501 0.380803 O\n0.505776 0.634499 0.380802 O\n0.994225 0.134499 0.619197 O\n0.557287 0.247410 0.907153 O\n0.942713 0.747411 0.092846 O\n0.442713 0.752590 0.092846 O\n0.057287 0.252590 0.907154 O\n0.953657 0.625849 0.613894 O\n0.546343 0.125849 0.386106 O\n0.046343 0.374152 0.386106 O\n0.634042 0.431746 0.205838 O\n0.865958 0.931746 0.794161 O\n",
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"structure_string": "Ca4 Al2 Cr2 O10\n1.0\n5.357905 0.002200 -0.001462\n-0.002473 5.662942 -0.000692\n-2.675751 -2.831780 7.079650\nCa Al Cr O\n4 2 2 10\ndirect\n0.102244 0.576762 0.215397 Ca\n0.386744 0.861218 0.784306 Ca\n0.886720 0.423238 0.784306 Ca\n0.602219 0.138791 0.215405 Ca\n0.207990 0.172749 0.499849 Al\n0.707973 0.827266 0.499851 Al\n0.506083 0.500003 0.999851 Cr\n0.006079 -0.000000 0.999850 Cr\n0.769652 0.772776 0.035865 O\n0.733780 0.227359 0.963887 O\n0.881642 0.785083 0.712560 O\n0.169035 0.214927 0.287149 O\n0.876979 0.103058 0.499854 O\n0.668971 0.572377 0.287145 O\n0.376965 0.896955 0.499846 O\n0.269621 0.763210 0.035806 O\n0.381727 0.427632 0.712558 O\n0.233762 0.236655 0.963844 O\n",
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"created_at": "2022-09-04T14:36:11.957913Z",
"updated_at": "2022-09-04T14:36:11.957941Z",
"structure_string": "Y6 Fe16 O1\n1.0\n7.103179 -0.000000 -2.511354\n-3.551589 6.151534 -2.511354\n0.000000 0.000000 7.534060\nY Fe O\n6 16 1\ndirect\n-0.000000 0.274826 0.274826 Y\n0.274826 -0.000000 0.274826 Y\n0.725174 -0.000000 0.725175 Y\n0.725174 0.725174 0.000000 Y\n0.274826 0.274826 0.000000 Y\n-0.000000 0.725174 0.725174 Y\n0.333347 0.666692 0.333347 Fe\n0.333347 0.666653 0.000000 Fe\n0.333347 -0.000000 0.666653 Fe\n0.333347 0.333347 0.666693 Fe\n-0.000000 0.333347 0.666653 Fe\n-0.000000 0.666653 0.333347 Fe\n0.666653 0.333347 0.000000 Fe\n0.666653 -0.000000 0.333347 Fe\n0.666653 0.333307 0.666654 Fe\n0.666693 0.333347 0.333347 Fe\n0.333307 0.666653 0.666653 Fe\n-0.000000 -0.000000 0.500000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.666653 0.666653 0.333308 Fe\n0.000000 0.000000 0.000000 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
"Y",
"Fe",
"O"
],
"chemical_system": "Fe-O-Y",
"density": 7.2784092611635565,
"density_atomic": 0.06986546818901923,
"volume": 329.2041203785265,
"volume_molar": 8.619624137789005,
"formula_full": "Y6 Fe16 O1",
"formula_reduced": "Y6Fe16O",
"formula_anonymous": "AB6C16",
"energy_above_hull": 4.124280182608695,
"spacegroup": 229
}
]
}