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{
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"structure_string": "Al12 Fe8 Si4\n1.0\n6.598257 -0.000000 3.809505\n2.199419 6.220896 3.809505\n-0.000000 -0.000000 7.619010\nAl Fe Si\n12 8 4\ndirect\n0.799313 0.799313 0.200688 Al\n0.049313 0.450688 0.450687 Al\n0.049313 0.450688 0.049313 Al\n0.450687 0.049313 0.450687 Al\n0.049313 0.049313 0.450687 Al\n0.450687 0.450688 0.049313 Al\n0.450687 0.049313 0.049313 Al\n0.200687 0.799313 0.799313 Al\n0.200687 0.799313 0.200688 Al\n0.799313 0.200687 0.799313 Al\n0.200687 0.200687 0.799313 Al\n0.799313 0.200687 0.200688 Al\n0.840715 0.840715 0.840715 Fe\n0.840715 0.840715 0.477858 Fe\n0.840715 0.477858 0.840715 Fe\n0.477857 0.840715 0.840715 Fe\n0.409286 0.409286 0.409286 Fe\n0.409286 0.772143 0.409286 Fe\n0.772143 0.409286 0.409286 Fe\n0.409286 0.409286 0.772143 Fe\n0.625000 0.625000 0.125000 Si\n0.125000 0.625000 0.625000 Si\n0.625000 0.125000 0.625000 Si\n0.625000 0.625000 0.625000 Si\n",
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{
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"structure_string": "Tm4 Ni4 B16\n1.0\n3.407293 0.000000 0.000000\n0.000000 5.861359 0.000000\n0.000000 0.000000 11.371729\nTm Ni B\n4 4 16\ndirect\n0.000000 0.627146 0.349723 Tm\n0.000000 0.372855 0.650277 Tm\n0.000000 0.127145 0.150277 Tm\n0.000000 0.872855 0.849723 Tm\n0.000000 0.634545 0.088951 Ni\n0.000000 0.365455 0.911049 Ni\n0.000000 0.134545 0.411049 Ni\n0.000000 0.865455 0.588951 Ni\n0.500000 0.022369 0.691842 B\n0.500000 0.977631 0.308158 B\n0.500000 0.613575 0.952369 B\n0.500000 0.386425 0.047631 B\n0.500000 0.113575 0.547631 B\n0.500000 0.886425 0.452369 B\n0.500000 0.637003 0.532686 B\n0.500000 0.714446 0.685200 B\n0.500000 0.137003 0.967314 B\n0.500000 0.862997 0.032686 B\n0.500000 0.477631 0.191842 B\n0.500000 0.285554 0.314800 B\n0.500000 0.214446 0.814800 B\n0.500000 0.785554 0.185200 B\n0.500000 0.362997 0.467314 B\n0.500000 0.522369 0.808158 B\n",
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"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n9.486836 0.000000 0.000000\n-4.743418 8.215841 -0.000000\n0.000000 -0.000000 6.092760\nDy Mn Al S\n6 2 2 14\ndirect\n0.783851 0.158849 0.727048 Dy\n0.374998 0.216149 0.727048 Dy\n0.841151 0.625002 0.727048 Dy\n0.216149 0.841151 0.227048 Dy\n0.625002 0.783851 0.227048 Dy\n0.158849 0.374998 0.227048 Dy\n0.000000 0.000000 0.564891 Mn\n0.000000 0.000000 0.064891 Mn\n0.666667 0.333333 0.154229 Al\n0.333333 0.666667 0.654229 Al\n0.436320 0.522301 0.502598 S\n0.477699 0.914018 0.502598 S\n0.085982 0.563680 0.502598 S\n0.563680 0.477698 0.002598 S\n0.522302 0.085982 0.002598 S\n0.914019 0.436320 0.002598 S\n0.224974 0.126412 0.319781 S\n0.775026 0.873588 0.819781 S\n0.126412 0.901438 0.819781 S\n0.901438 0.775026 0.319781 S\n0.666667 0.333333 0.518679 S\n0.873589 0.098562 0.319781 S\n0.098562 0.224974 0.819781 S\n0.333333 0.666667 0.018679 S\n",
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{
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"structure_string": "La4 P4 O16\n1.0\n5.235723 0.000000 0.000000\n-0.000000 7.427227 0.000000\n0.000000 0.000000 9.208445\nLa P O\n4 4 16\ndirect\n0.250000 0.980656 0.304818 La\n0.250000 0.480656 0.195182 La\n0.750000 0.019344 0.695181 La\n0.750000 0.519345 0.804818 La\n0.750000 0.249982 0.079408 P\n0.750000 0.749982 0.420592 P\n0.250000 0.750018 0.920591 P\n0.250000 0.250018 0.579408 P\n0.250000 0.798749 0.083657 O\n0.250000 0.298749 0.416343 O\n0.506165 0.686586 0.343722 O\n0.993834 0.186586 0.156278 O\n0.006165 0.313414 0.656278 O\n0.493835 0.813415 0.843721 O\n0.493835 0.313414 0.656278 O\n0.750000 0.462381 0.084929 O\n0.993834 0.686586 0.343722 O\n0.506165 0.186586 0.156278 O\n0.750000 0.701252 0.583657 O\n0.750000 0.962381 0.415071 O\n0.250000 0.537620 0.915070 O\n0.250000 0.037620 0.584929 O\n0.006165 0.813415 0.843721 O\n0.750000 0.201251 0.916342 O\n",
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{
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"structure_string": "Sm6 Mn2 Ga2 S14\n1.0\n9.815257 -0.000000 -0.000000\n-4.907628 8.500262 0.000000\n0.000000 0.000000 6.198248\nSm Mn Ga S\n6 2 2 14\ndirect\n0.777019 0.155014 0.236222 Sm\n0.377996 0.222981 0.236222 Sm\n0.844986 0.622004 0.236222 Sm\n0.222981 0.844985 0.736222 Sm\n0.622004 0.777019 0.736222 Sm\n0.155014 0.377995 0.736222 Sm\n0.000000 0.000000 0.036001 Mn\n0.000000 0.000000 0.536001 Mn\n0.666667 0.333333 0.659651 Ga\n0.333333 0.666667 0.159650 Ga\n0.432004 0.521158 0.006254 S\n0.478842 0.910846 0.006254 S\n0.089153 0.567996 0.006254 S\n0.567996 0.478842 0.506255 S\n0.521158 0.089153 0.506255 S\n0.910847 0.432004 0.506255 S\n0.242420 0.139324 0.813090 S\n0.757580 0.860676 0.313089 S\n0.139323 0.896903 0.313089 S\n0.896904 0.757580 0.813090 S\n0.666667 0.333333 0.024655 S\n0.860677 0.103096 0.813090 S\n0.103096 0.242420 0.313089 S\n0.333333 0.666667 0.524655 S\n",
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"created_at": "2022-09-04T14:38:53.522505Z",
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"structure_string": "Eu2 Ge14 Rh6\n1.0\n6.996573 -0.009886 4.520516\n2.456232 6.551264 4.520516\n-0.014286 -0.009886 8.329881\nEu Ge Rh\n2 14 6\ndirect\n0.500000 0.499999 0.500001 Eu\n0.000000 0.000000 0.000000 Eu\n0.749999 0.749999 0.750002 Ge\n0.250000 0.250000 0.250001 Ge\n0.333070 0.148446 0.924747 Ge\n0.148447 0.924745 0.333072 Ge\n0.924746 0.333070 0.148448 Ge\n0.424745 0.648446 0.833072 Ge\n0.833070 0.424745 0.648448 Ge\n0.666929 0.851552 0.075256 Ge\n0.851553 0.075253 0.666930 Ge\n0.075254 0.666928 0.851554 Ge\n0.166929 0.575253 0.351554 Ge\n0.575254 0.351552 0.166930 Ge\n0.351553 0.166928 0.575255 Ge\n0.648447 0.833070 0.424747 Ge\n0.432944 0.749999 0.067057 Rh\n0.932944 0.567055 0.250001 Rh\n0.250000 0.932943 0.567057 Rh\n0.567055 0.249999 0.932946 Rh\n0.750000 0.067055 0.432945 Rh\n0.067055 0.432944 0.750001 Rh\n",
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"created_at": "2022-09-04T14:36:41.105620Z",
"updated_at": "2022-09-04T14:36:41.105650Z",
"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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"Se"
],
"chemical_system": "Se-Si-Tl",
"density": 6.321669314194352,
"density_atomic": 0.03390366805566239,
"volume": 353.944003353815,
"volume_molar": 17.762505077954884,
"formula_full": "Tl4 Si2 Se6",
"formula_reduced": "Tl2SiSe3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.0351789833333331,
"spacegroup": 2
}
]
}