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{
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"structure_string": "Ba6 Lu4 Zn10 O22\n1.0\n0.000000 6.808972 6.808972\n6.808972 0.000000 6.808972\n6.808972 6.808972 0.000000\nBa Lu Zn O\n6 4 10 22\ndirect\n0.543600 0.543600 0.956400 Ba\n0.956400 0.543600 0.956400 Ba\n0.543600 0.956400 0.543600 Ba\n0.956400 0.956400 0.543600 Ba\n0.543600 0.956400 0.956400 Ba\n0.956400 0.543600 0.543600 Ba\n0.743141 0.085620 0.085620 Lu\n0.085620 0.743141 0.085620 Lu\n0.085620 0.085620 0.085620 Lu\n0.085620 0.085620 0.743141 Lu\n0.667544 0.332456 0.667544 Zn\n0.999012 0.333663 0.333663 Zn\n0.667544 0.667544 0.332456 Zn\n0.333663 0.333663 0.999012 Zn\n0.332456 0.667544 0.667544 Zn\n0.333663 0.333663 0.333663 Zn\n0.332456 0.332456 0.667544 Zn\n0.333663 0.999012 0.333663 Zn\n0.332456 0.667544 0.332456 Zn\n0.667544 0.332456 0.332456 Zn\n0.583541 0.248096 0.248096 O\n0.583541 0.248096 0.920267 O\n0.237429 0.920857 0.920857 O\n0.224255 0.591915 0.591915 O\n0.920267 0.248096 0.583541 O\n0.583541 0.920267 0.248096 O\n0.591915 0.591915 0.224255 O\n0.248096 0.248096 0.583541 O\n0.248096 0.583541 0.248096 O\n0.248096 0.920267 0.248096 O\n0.591915 0.224255 0.591915 O\n0.250000 0.250000 0.250000 O\n0.920857 0.920857 0.920857 O\n0.248096 0.248096 0.920267 O\n0.920857 0.920857 0.237429 O\n0.920857 0.237429 0.920857 O\n0.920267 0.583541 0.248096 O\n0.248096 0.583541 0.920267 O\n0.591915 0.591915 0.591915 O\n0.248096 0.920267 0.583541 O\n0.750000 0.750000 0.750000 O\n0.920267 0.248096 0.248096 O\n",
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{
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"structure_string": "Y4 Tm4 O12\n1.0\n5.664251 0.000000 0.000000\n0.000000 5.922676 0.000000\n0.000000 0.000000 8.305271\nY Tm O\n4 4 12\ndirect\n0.015379 0.947000 0.750000 Y\n0.484621 0.447000 0.750000 Y\n0.515379 0.553000 0.250000 Y\n0.984621 0.053000 0.250000 Y\n0.000000 0.500000 0.000000 Tm\n0.000000 0.500000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.144907 0.422350 0.250000 O\n0.182790 0.186148 0.575148 O\n0.182790 0.186148 0.924852 O\n0.317210 0.686148 0.924852 O\n0.317210 0.686148 0.575148 O\n0.355093 0.922350 0.250000 O\n0.644907 0.077650 0.750000 O\n0.682790 0.313852 0.424852 O\n0.682790 0.313852 0.075148 O\n0.817210 0.813852 0.075148 O\n0.817210 0.813852 0.424852 O\n0.855093 0.577650 0.750000 O\n",
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{
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"structure_string": "Ba6 Mo36 O56\n1.0\n9.783020 0.000000 0.000000\n0.000000 10.602373 0.000000\n0.000000 2.617495 14.445589\nBa Mo O\n6 36 56\ndirect\n0.018637 0.310932 0.638016 Ba\n0.483361 0.801962 0.671504 Ba\n0.498557 0.739251 0.053071 Ba\n0.518637 0.689068 0.361984 Ba\n0.983361 0.198038 0.328496 Ba\n0.998557 0.260749 0.946929 Ba\n0.131192 0.845648 0.997660 Mo\n0.125412 0.958235 0.550949 Mo\n0.132321 0.898241 0.773304 Mo\n0.134888 0.792289 0.219513 Mo\n0.130120 0.657325 0.664807 Mo\n0.142796 0.724081 0.442617 Mo\n0.142872 0.606631 0.887358 Mo\n0.143595 0.545286 0.112233 Mo\n0.143622 0.498122 0.335186 Mo\n0.352222 0.997637 0.336793 Mo\n0.356402 0.051252 0.113032 Mo\n0.361355 0.103022 0.886417 Mo\n0.356485 0.225496 0.441766 Mo\n0.368851 0.158519 0.664050 Mo\n0.365187 0.291757 0.222204 Mo\n0.365705 0.398116 0.774884 Mo\n0.374274 0.462905 0.550995 Mo\n0.369488 0.343518 0.995512 Mo\n0.631192 0.154352 0.002340 Mo\n0.625412 0.041765 0.449051 Mo\n0.632321 0.101759 0.226696 Mo\n0.634888 0.207711 0.780487 Mo\n0.630120 0.342675 0.335193 Mo\n0.642796 0.275919 0.557383 Mo\n0.642872 0.393369 0.112642 Mo\n0.643595 0.454714 0.887767 Mo\n0.643622 0.501878 0.664814 Mo\n0.852222 0.002363 0.663207 Mo\n0.856402 0.948748 0.886968 Mo\n0.861355 0.896978 0.113583 Mo\n0.856485 0.774504 0.558234 Mo\n0.868851 0.841481 0.335950 Mo\n0.865187 0.708243 0.777796 Mo\n0.865705 0.601884 0.225116 Mo\n0.874274 0.537095 0.449005 Mo\n0.869488 0.656482 0.004488 Mo\n0.016928 0.454352 0.224900 O\n0.013848 0.561783 0.777687 O\n0.000137 0.619321 0.546108 O\n0.009533 0.404530 0.442390 O\n0.021438 0.509348 0.003885 O\n0.257196 0.113463 0.229982 O\n0.233801 0.788055 0.555905 O\n0.256692 0.224071 0.770227 O\n0.252996 0.879990 0.107961 O\n0.242230 0.939800 0.885036 O\n0.231960 0.060912 0.435506 O\n0.257594 0.824779 0.331420 O\n0.242852 0.996550 0.655743 O\n0.245008 0.669113 0.002757 O\n0.255912 0.171759 0.998713 O\n0.255618 0.495881 0.656973 O\n0.240499 0.323817 0.331140 O\n0.273397 0.567113 0.435956 O\n0.245554 0.431531 0.886535 O\n0.261778 0.394900 0.107726 O\n0.243255 0.724823 0.769535 O\n0.266407 0.288408 0.554344 O\n0.242454 0.614396 0.216411 O\n0.481494 0.008143 0.002603 O\n0.488594 0.908425 0.434013 O\n0.487777 0.061524 0.774246 O\n0.498260 0.119497 0.544344 O\n0.478344 0.957130 0.232365 O\n0.516928 0.545648 0.775100 O\n0.500137 0.380679 0.453892 O\n0.513848 0.438217 0.222313 O\n0.509533 0.595470 0.557610 O\n0.521438 0.490652 0.996115 O\n0.757196 0.886537 0.770018 O\n0.733801 0.211945 0.444095 O\n0.756692 0.775929 0.229773 O\n0.742230 0.060200 0.114964 O\n0.731960 0.939088 0.564494 O\n0.752996 0.120010 0.892039 O\n0.757594 0.175221 0.668580 O\n0.742852 0.003450 0.344257 O\n0.745008 0.330887 0.997243 O\n0.755912 0.828241 0.001287 O\n0.755618 0.504119 0.343027 O\n0.740499 0.676183 0.668860 O\n0.773397 0.432887 0.564044 O\n0.745554 0.568469 0.113465 O\n0.761778 0.605100 0.892274 O\n0.743255 0.275177 0.230465 O\n0.766407 0.711592 0.445656 O\n0.742454 0.385604 0.783589 O\n0.981494 0.991857 0.997397 O\n0.988594 0.091575 0.565987 O\n0.998260 0.880503 0.455656 O\n0.987777 0.938476 0.225754 O\n0.978344 0.042870 0.767635 O\n",
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{
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{
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"created_at": "2022-09-04T14:47:26.739550Z",
"structure_string": "In2 Cu1 Te3 Cl1\n1.0\n-6.191485 0.000000 0.000000\n-0.088990 -6.225876 0.000000\n2.913703 3.062558 6.133382\nIn Cu Te Cl\n2 1 3 1\ndirect\n0.019336 0.992707 0.995679 In\n0.755588 0.255796 0.516701 In\n0.466038 0.522934 0.980491 Cu\n0.591907 0.654635 0.748164 Te\n0.177829 0.122035 0.741111 Te\n0.381417 0.854412 0.280221 Te\n0.857885 0.347482 0.237633 Cl\n",
"nsites": 7,
"nelements": 4,
"elements": [
"In",
"Cu",
"Te",
"Cl"
],
"chemical_system": "Cl-Cu-In-Te",
"density": 4.9967660771133495,
"density_atomic": 0.02960756790163254,
"volume": 236.42603888494418,
"volume_molar": 20.339869792776675,
"formula_full": "In2 Cu1 Te3 Cl1",
"formula_reduced": "In2CuTe3Cl",
"formula_anonymous": "ABC2D3",
"energy": -25.34058509,
"energy_per_atom": -3.6200835842857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.46058509,
"band_gap": 0.6181999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.776000Z",
"spacegroup": 1
}
]
}