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{
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{
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{
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"created_at": "2022-09-04T14:39:39.113444Z",
"structure_string": "Tb4 Lu4 O12\n1.0\n5.616018 0.000000 0.000000\n0.000000 5.884038 0.000000\n0.000000 0.000000 8.266365\nTb Lu O\n4 4 12\ndirect\n0.017096 0.945100 0.750000 Tb\n0.482904 0.445100 0.750000 Tb\n0.517096 0.554900 0.250000 Tb\n0.982904 0.054900 0.250000 Tb\n0.000000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.140339 0.431504 0.250000 O\n0.184868 0.187809 0.573628 O\n0.184868 0.187809 0.926372 O\n0.315132 0.687809 0.926372 O\n0.315132 0.687809 0.573628 O\n0.359661 0.931504 0.250000 O\n0.640339 0.068496 0.750000 O\n0.684868 0.312191 0.073628 O\n0.684868 0.312191 0.426372 O\n0.815132 0.812191 0.073628 O\n0.815132 0.812191 0.426372 O\n0.859661 0.568496 0.750000 O\n",
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{
"id": "mp-754146",
"created_at": "2022-09-04T14:43:07.203282Z",
"structure_string": "Rb6 Y2 O6\n1.0\n6.247878 3.890173 0.000000\n-6.247878 3.890173 0.000000\n0.000000 1.151646 7.211917\nRb Y O\n6 2 6\ndirect\n0.636880 0.636880 0.642897 Rb\n0.204985 0.795015 0.500000 Rb\n0.795015 0.204985 0.500000 Rb\n0.739497 0.260503 0.000000 Rb\n0.260503 0.739497 0.000000 Rb\n0.363120 0.363120 0.357103 Rb\n0.821689 0.821689 0.149848 Y\n0.178311 0.178311 0.850152 Y\n0.897131 0.897131 0.843680 O\n0.830472 0.551692 0.269346 O\n0.551692 0.830472 0.269346 O\n0.169528 0.448308 0.730654 O\n0.448308 0.169528 0.730654 O\n0.102869 0.102869 0.156320 O\n",
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{
"id": "mp-754147",
"created_at": "2022-09-04T14:39:15.795993Z",
"structure_string": "Li4 Ti2 Co4 O10\n1.0\n5.234374 0.000000 0.000000\n1.995501 4.863399 0.000000\n2.585228 0.044710 7.313876\nLi Ti Co O\n4 2 4 10\ndirect\n0.101950 0.500117 0.797062 Li\n0.198854 0.000988 0.599435 Li\n0.499106 0.499796 0.999248 Li\n0.798307 0.999344 0.403385 Li\n0.692627 0.505424 0.602975 Ti\n0.002207 0.004860 0.997129 Ti\n0.299516 0.499820 0.400313 Co\n0.395265 0.999697 0.209652 Co\n0.900309 0.499207 0.199882 Co\n0.606126 0.996822 0.793644 Co\n0.144413 0.755507 0.187751 O\n0.038587 0.260746 0.407568 O\n0.347347 0.747290 0.799725 O\n0.545901 0.744188 0.413310 O\n0.667734 0.245731 0.187819 O\n0.238584 0.221269 0.997976 O\n0.474620 0.272069 0.599905 O\n0.764424 0.773078 0.003069 O\n0.929400 0.724751 0.599478 O\n0.854722 0.249297 0.800674 O\n",
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{
"id": "mp-754148",
"created_at": "2022-09-04T14:40:33.594502Z",
"structure_string": "Li4 V4 Fe2 O12\n1.0\n2.489391 4.492282 0.000000\n-2.489391 4.492282 0.000000\n0.000000 0.457755 10.111302\nLi V Fe O\n4 4 2 12\ndirect\n0.192993 0.473516 0.751096 Li\n0.473516 0.192993 0.251096 Li\n0.526484 0.807007 0.748904 Li\n0.807007 0.526484 0.248904 Li\n0.156878 0.683994 0.010197 V\n0.683994 0.156878 0.510197 V\n0.316006 0.843122 0.489803 V\n0.843122 0.316006 0.989803 V\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.991472 0.816436 0.607550 O\n0.345546 0.486364 0.400641 O\n0.183564 0.008528 0.892450 O\n0.486364 0.345546 0.900641 O\n0.513636 0.654454 0.099359 O\n0.158663 0.330000 0.106379 O\n0.816436 0.991472 0.107550 O\n0.654454 0.513636 0.599359 O\n0.330000 0.158663 0.606379 O\n0.008528 0.183564 0.392450 O\n0.670000 0.841337 0.393621 O\n0.841337 0.670000 0.893621 O\n",
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{
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{
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"structure_string": "La6 Ga2 O12\n1.0\n4.735067 -5.940906 0.000000\n4.735067 5.940906 0.000000\n0.000000 0.000000 5.707205\nLa Ga O\n6 2 12\ndirect\n0.086534 0.300326 0.467150 La\n0.300326 0.086534 0.967150 La\n0.604302 0.395698 0.427097 La\n0.395698 0.604302 0.927097 La\n0.699674 0.913466 0.467150 La\n0.913466 0.699674 0.967150 La\n0.806358 0.193642 0.004362 Ga\n0.193642 0.806358 0.504362 Ga\n0.326458 0.354084 0.199631 O\n0.354084 0.326458 0.699631 O\n0.110701 0.585703 0.669918 O\n0.585703 0.110701 0.169918 O\n0.953818 0.046182 0.128813 O\n0.785180 0.214820 0.680277 O\n0.214820 0.785180 0.180277 O\n0.046182 0.953818 0.628813 O\n0.414297 0.889299 0.669918 O\n0.889299 0.414297 0.169918 O\n0.645916 0.673542 0.199631 O\n0.673542 0.645916 0.699631 O\n",
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{
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{
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"created_at": "2022-09-04T14:42:02.714394Z",
"structure_string": "Y2 Bi2 O6\n1.0\n5.360904 -3.016517 0.000000\n5.360904 3.016517 0.000000\n3.663546 0.000000 4.941366\nY Bi O\n2 2 6\ndirect\n0.140795 0.140795 0.140795 Y\n0.859205 0.859205 0.859205 Y\n0.356292 0.356292 0.356292 Bi\n0.643708 0.643708 0.643708 Bi\n0.779794 0.010765 0.456585 O\n0.989235 0.543415 0.220206 O\n0.543415 0.220206 0.989235 O\n0.456585 0.779794 0.010765 O\n0.010765 0.456585 0.779794 O\n0.220206 0.989235 0.543415 O\n",
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{
"id": "mp-754153",
"created_at": "2022-09-04T14:40:29.920367Z",
"structure_string": "Li4 H8 Br4 O4\n1.0\n4.064159 -4.100554 0.000000\n4.064159 4.100554 0.000000\n0.000000 0.000000 8.046462\nLi H Br O\n4 8 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.682830 0.317170 0.250000 Li\n0.317170 0.682830 0.750000 Li\n0.600585 0.209835 0.941266 H\n0.209835 0.600585 0.058734 H\n0.209835 0.600585 0.441266 H\n0.600585 0.209835 0.558734 H\n0.790165 0.399415 0.558734 H\n0.399415 0.790165 0.058734 H\n0.790165 0.399415 0.941266 H\n0.399415 0.790165 0.441266 H\n0.219693 0.277251 0.250000 Br\n0.277251 0.219693 0.750000 Br\n0.722749 0.780307 0.250000 Br\n0.780307 0.722749 0.750000 Br\n0.744650 0.255350 0.000339 O\n0.744650 0.255350 0.499661 O\n0.255350 0.744650 0.500339 O\n0.255350 0.744650 0.999661 O\n",
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"id": "mp-754154",
"created_at": "2022-09-04T14:44:04.960553Z",
"structure_string": "Cs2 Ho2 O4\n1.0\n1.772083 -3.069338 0.000000\n1.772083 3.069338 0.000000\n0.000000 0.000000 13.753400\nCs Ho O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Ho\n0.000000 0.000000 0.500000 Ho\n0.333333 0.666667 0.418194 O\n0.333333 0.666667 0.081806 O\n0.666667 0.333333 0.581806 O\n0.666667 0.333333 0.918194 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cs",
"Ho",
"O"
],
"chemical_system": "Cs-Ho-O",
"density": 7.321607149439928,
"density_atomic": 0.0534713491124934,
"volume": 149.61283253148417,
"volume_molar": 11.26236921258631,
"formula_full": "Cs2 Ho2 O4",
"formula_reduced": "CsHoO2",
"formula_anonymous": "ABC2",
"energy": -54.56421465,
"energy_per_atom": -6.82052683125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.81621465,
"band_gap": 2.8143,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.325000Z",
"spacegroup": 194
}
]
}