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{
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"structure_string": "Ge16 Se32\n1.0\n17.250894 0.000000 0.000000\n0.000000 7.200198 0.000000\n0.000000 0.192093 12.897277\nGe Se\n16 32\ndirect\n0.845728 0.339724 0.776125 Ge\n0.345728 0.660276 0.723875 Ge\n0.154272 0.660276 0.223875 Ge\n0.654272 0.339724 0.276125 Ge\n0.849879 0.165417 0.224574 Ge\n0.349879 0.834583 0.275426 Ge\n0.150121 0.834583 0.775426 Ge\n0.650121 0.165417 0.724574 Ge\n0.999750 0.837915 0.294033 Ge\n0.499750 0.162085 0.205967 Ge\n0.000250 0.162085 0.705967 Ge\n0.500250 0.837915 0.794033 Ge\n0.689976 0.667816 0.724880 Ge\n0.189976 0.332184 0.775120 Ge\n0.310024 0.332184 0.275120 Ge\n0.810024 0.667816 0.224880 Ge\n0.820547 0.667044 0.788507 Se\n0.320547 0.332956 0.711493 Se\n0.179453 0.332956 0.211493 Se\n0.679453 0.667044 0.288507 Se\n0.962165 0.276427 0.872583 Se\n0.462165 0.723573 0.627417 Se\n0.037835 0.723573 0.127417 Se\n0.537835 0.276427 0.372583 Se\n0.884954 0.230957 0.608719 Se\n0.384954 0.769043 0.891281 Se\n0.115046 0.769043 0.391281 Se\n0.615046 0.230957 0.108719 Se\n0.744848 0.159470 0.859470 Se\n0.244848 0.840530 0.640530 Se\n0.255152 0.840530 0.140530 Se\n0.755152 0.159470 0.359470 Se\n0.670439 0.417964 0.605556 Se\n0.170439 0.582036 0.894444 Se\n0.329561 0.582036 0.394444 Se\n0.829561 0.417964 0.105556 Se\n0.661763 0.914864 0.604463 Se\n0.161763 0.085136 0.895537 Se\n0.338237 0.085136 0.395537 Se\n0.838237 0.914864 0.104463 Se\n0.606511 0.669124 0.872386 Se\n0.106511 0.330876 0.627614 Se\n0.393489 0.330876 0.127614 Se\n0.893489 0.669124 0.372386 Se\n0.524076 0.166212 0.803368 Se\n0.024076 0.833788 0.696632 Se\n0.475924 0.833788 0.196632 Se\n0.975924 0.166212 0.303368 Se\n",
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{
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{
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"structure_string": "Ce12 Se24\n1.0\n-8.279899 8.279899 8.279899\n8.279899 -8.279899 8.279899\n8.279899 8.279899 -8.279899\nCe Se\n12 24\ndirect\n0.637967 0.362033 0.500000 Ce\n0.500000 0.637967 0.362033 Ce\n0.362033 0.500000 0.637967 Ce\n0.137967 0.637967 0.275934 Ce\n0.724066 0.362033 0.862033 Ce\n0.137967 0.500000 0.862033 Ce\n0.362033 0.862033 0.724066 Ce\n0.500000 0.862033 0.137967 Ce\n0.637967 0.275934 0.137967 Ce\n0.862033 0.137967 0.500000 Ce\n0.275934 0.137967 0.637967 Ce\n0.862033 0.724066 0.362033 Ce\n0.621140 0.242280 0.621140 Se\n0.621140 0.621140 0.242280 Se\n0.242280 0.621140 0.621140 Se\n0.378860 0.757720 0.378860 Se\n0.757720 0.378860 0.378860 Se\n0.378860 0.378860 0.757720 Se\n0.621140 0.378860 0.000000 Se\n0.000000 0.378860 0.621140 Se\n0.000000 0.621140 0.378860 Se\n0.378860 0.621140 0.000000 Se\n0.378860 0.000000 0.621140 Se\n0.621140 0.000000 0.378860 Se\n0.500000 0.416266 0.583734 Se\n0.583734 0.500000 0.416266 Se\n0.416266 0.583734 0.500000 Se\n0.167467 0.583734 0.083734 Se\n0.916266 0.500000 0.083734 Se\n0.916266 0.416266 0.832533 Se\n0.500000 0.083734 0.916266 Se\n0.416266 0.832533 0.916266 Se\n0.583734 0.083734 0.167467 Se\n0.832533 0.916266 0.416266 Se\n0.083734 0.167467 0.583734 Se\n0.083734 0.916266 0.500000 Se\n",
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{
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"created_at": "2022-09-04T14:44:25.656360Z",
"structure_string": "Th2 Zr6\n1.0\n3.325289 -5.759570 0.000000\n3.325289 5.759570 0.000000\n0.000000 0.000000 5.391709\nTh Zr\n2 6\ndirect\n0.333333 0.666667 0.750000 Th\n0.666667 0.333333 0.250000 Th\n0.156745 0.313490 0.250000 Zr\n0.686510 0.843255 0.250000 Zr\n0.156745 0.843255 0.250000 Zr\n0.843255 0.686510 0.750000 Zr\n0.313490 0.156745 0.750000 Zr\n0.843255 0.156745 0.750000 Zr\n",
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{
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"structure_string": "Tm2 Te6\n1.0\n1.974523 -13.998383 0.000000\n1.974523 13.998383 0.000000\n0.000000 0.000000 4.641564\nTm Te\n2 6\ndirect\n0.950406 0.049594 0.250000 Tm\n0.049594 0.950406 0.750000 Tm\n0.837605 0.162395 0.250000 Te\n0.162395 0.837605 0.750000 Te\n0.685413 0.314587 0.250000 Te\n0.314587 0.685413 0.750000 Te\n0.551033 0.448967 0.250000 Te\n0.448967 0.551033 0.750000 Te\n",
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{
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{
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{
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"energy": -126.30841366,
"energy_per_atom": -7.89427585375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.30841366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0210145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:44.123000Z",
"spacegroup": 62
}
]
}