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{
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{
"id": "mp-1100818",
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{
"id": "mp-20244",
"created_at": "2022-09-04T14:46:08.881036Z",
"structure_string": "Zr4 Pb4 S12\n1.0\n3.816626 0.000000 0.000000\n0.000000 9.225255 0.000000\n0.000000 0.000000 14.171109\nZr Pb S\n4 4 12\ndirect\n0.250000 0.165773 0.951261 Zr\n0.750000 0.834227 0.048739 Zr\n0.250000 0.665773 0.548739 Zr\n0.750000 0.334227 0.451261 Zr\n0.250000 0.522803 0.172607 Pb\n0.750000 0.477197 0.827393 Pb\n0.250000 0.022803 0.327393 Pb\n0.750000 0.977197 0.672607 Pb\n0.250000 0.009444 0.104693 S\n0.750000 0.990556 0.895307 S\n0.250000 0.509444 0.395307 S\n0.750000 0.490556 0.604693 S\n0.250000 0.169039 0.509648 S\n0.750000 0.830961 0.490352 S\n0.250000 0.669039 0.990352 S\n0.750000 0.330961 0.009648 S\n0.750000 0.227395 0.286431 S\n0.250000 0.772605 0.713569 S\n0.750000 0.727395 0.213569 S\n0.250000 0.272605 0.786431 S\n",
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{
"id": "mp-541593",
"created_at": "2022-09-04T14:43:17.200240Z",
"structure_string": "Zr4 Pb8 F32\n1.0\n5.517271 0.000000 0.000000\n0.000000 9.899055 0.000000\n0.000000 0.000000 11.835745\nZr Pb F\n4 8 32\ndirect\n0.750000 0.251826 0.630482 Zr\n0.250000 0.748174 0.369518 Zr\n0.750000 0.751826 0.869518 Zr\n0.250000 0.248174 0.130482 Zr\n0.750000 0.639842 0.576406 Pb\n0.250000 0.360158 0.423594 Pb\n0.750000 0.139842 0.923594 Pb\n0.250000 0.860158 0.076406 Pb\n0.750000 0.034915 0.347491 Pb\n0.250000 0.965085 0.652509 Pb\n0.750000 0.534915 0.152509 Pb\n0.250000 0.465085 0.847491 Pb\n0.008433 0.403248 0.625578 F\n0.508433 0.596752 0.374422 F\n0.491567 0.903248 0.874422 F\n0.991567 0.096752 0.125578 F\n0.991567 0.596752 0.374422 F\n0.491567 0.403248 0.625578 F\n0.508433 0.096752 0.125578 F\n0.008433 0.903248 0.874422 F\n0.497167 0.368944 0.032499 F\n0.997167 0.631056 0.967501 F\n0.002833 0.868944 0.467501 F\n0.502833 0.131056 0.532499 F\n0.502833 0.631056 0.967501 F\n0.002833 0.368944 0.032499 F\n0.997167 0.131056 0.532499 F\n0.497167 0.868944 0.467501 F\n0.987005 0.138012 0.739693 F\n0.487005 0.861988 0.260307 F\n0.512995 0.638012 0.760307 F\n0.012995 0.361988 0.239693 F\n0.012995 0.861988 0.260307 F\n0.512995 0.138012 0.739693 F\n0.487005 0.361988 0.239693 F\n0.987005 0.638012 0.760307 F\n0.750000 0.326016 0.458172 F\n0.250000 0.673984 0.541828 F\n0.750000 0.826016 0.041828 F\n0.250000 0.173984 0.958172 F\n0.750000 0.344027 0.803549 F\n0.250000 0.655973 0.196451 F\n0.750000 0.844027 0.696451 F\n0.250000 0.155973 0.303549 F\n",
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{
"id": "mp-1100830",
"created_at": "2022-09-04T14:46:08.950117Z",
"structure_string": "Zr4 Pb8 O24\n1.0\n5.909095 0.000000 0.000000\n0.000000 8.782147 0.017883\n0.000000 0.029335 11.286769\nZr Pb O\n4 8 24\ndirect\n0.255052 0.742862 0.085883 Zr\n0.221573 0.252267 0.609287 Zr\n0.755052 0.257138 0.414117 Zr\n0.721573 0.747733 0.890713 Zr\n0.970072 0.886440 0.349065 Pb\n0.329930 0.514948 0.336423 Pb\n0.394258 0.408085 0.935821 Pb\n0.362754 0.060584 0.865174 Pb\n0.470072 0.113560 0.150935 Pb\n0.829930 0.485052 0.163577 Pb\n0.862754 0.939416 0.634826 Pb\n0.894258 0.591915 0.564179 Pb\n0.191129 0.187481 0.993135 O\n0.994528 0.108819 0.495829 O\n0.993099 0.808256 0.989548 O\n0.138525 0.765505 0.486520 O\n0.021989 0.357656 0.282926 O\n0.036473 0.684219 0.238787 O\n0.190669 0.449044 0.496983 O\n0.141634 0.047997 0.712685 O\n0.253381 0.938965 0.213912 O\n0.177538 0.512117 0.064805 O\n0.404630 0.282689 0.767375 O\n0.420767 0.629689 0.855507 O\n0.493099 0.191744 0.510452 O\n0.638525 0.234495 0.013480 O\n0.691129 0.812519 0.506865 O\n0.494528 0.891181 0.004170 O\n0.536473 0.315781 0.261213 O\n0.521989 0.642344 0.217074 O\n0.690669 0.550956 0.003017 O\n0.641634 0.952003 0.787315 O\n0.753381 0.061035 0.286088 O\n0.677538 0.487883 0.435195 O\n0.920767 0.370311 0.644493 O\n0.904630 0.717311 0.732625 O\n",
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{
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{
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"created_at": "2022-09-04T14:45:24.464080Z",
"structure_string": "Zr4 Rh4\n1.0\n1.693132 -9.899945 0.000000\n1.693132 9.899945 0.000000\n0.000000 0.000000 4.409856\nZr Rh\n4 4\ndirect\n0.438469 0.561531 0.750000 Zr\n0.304921 0.695079 0.250000 Zr\n0.695079 0.304921 0.750000 Zr\n0.561531 0.438469 0.250000 Zr\n0.056838 0.943162 0.750000 Rh\n0.943162 0.056838 0.250000 Rh\n0.168535 0.831465 0.250000 Rh\n0.831465 0.168535 0.750000 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Rh"
],
"chemical_system": "Rh-Zr",
"density": 8.722131321147062,
"density_atomic": 0.05411429232682741,
"volume": 147.83525120652763,
"volume_molar": 11.128558650695865,
"formula_full": "Zr4 Rh4",
"formula_reduced": "ZrRh",
"formula_anonymous": "AB",
"energy": -70.01368932,
"energy_per_atom": -8.751711165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.01368932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:59.825000Z",
"spacegroup": 63
},
{
"id": "mp-669917",
"created_at": "2022-09-04T14:42:20.704483Z",
"structure_string": "Zr4 Rh4\n1.0\n4.492176 0.000000 0.000000\n0.000000 5.359641 0.000000\n0.000000 0.000000 6.154265\nZr Rh\n4 4\ndirect\n0.750000 0.862076 0.825938 Zr\n0.250000 0.362076 0.674062 Zr\n0.750000 0.637924 0.325938 Zr\n0.250000 0.137924 0.174062 Zr\n0.750000 0.165681 0.450634 Rh\n0.250000 0.834319 0.549366 Rh\n0.250000 0.665681 0.049366 Rh\n0.750000 0.334319 0.950634 Rh\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Rh"
],
"chemical_system": "Rh-Zr",
"density": 8.702258262059981,
"density_atomic": 0.053990994879303394,
"volume": 148.17285767532087,
"volume_molar": 11.153972571652858,
"formula_full": "Zr4 Rh4",
"formula_reduced": "ZrRh",
"formula_anonymous": "AB",
"energy": -70.02420398,
"energy_per_atom": -8.7530254975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.02420398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.087000Z",
"spacegroup": 62
}
]
}