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{
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{
"id": "mp-1188046",
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{
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{
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"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-29232",
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"structure_string": "Zr2 Pb6 F20\n1.0\n5.346901 -6.481703 0.000000\n5.346901 6.481703 0.000000\n0.000000 0.000000 6.111798\nZr Pb F\n2 6 20\ndirect\n0.817198 0.182802 0.250000 Zr\n0.182802 0.817198 0.750000 Zr\n0.109115 0.320517 0.750000 Pb\n0.890885 0.679483 0.250000 Pb\n0.320517 0.109115 0.250000 Pb\n0.679483 0.890885 0.750000 Pb\n0.389302 0.610698 0.250000 Pb\n0.610698 0.389302 0.750000 Pb\n0.924035 0.746688 0.750000 F\n0.075965 0.253312 0.250000 F\n0.746688 0.924035 0.250000 F\n0.253312 0.075965 0.750000 F\n0.896358 0.103642 0.546944 F\n0.103642 0.896358 0.046944 F\n0.103642 0.896358 0.453056 F\n0.896358 0.103642 0.953056 F\n0.636307 0.636307 0.000000 F\n0.363693 0.363693 0.500000 F\n0.363693 0.363693 0.000000 F\n0.636307 0.636307 0.500000 F\n0.396023 0.845917 0.959927 F\n0.603977 0.154083 0.459927 F\n0.845917 0.396023 0.040073 F\n0.154083 0.603977 0.540073 F\n0.603977 0.154083 0.040073 F\n0.396023 0.845917 0.540073 F\n0.154083 0.603977 0.959927 F\n0.845917 0.396023 0.459927 F\n",
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"formula_full": "Zr2 Pb6 F20",
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{
"id": "mp-1246139",
"created_at": "2022-09-04T14:45:07.552941Z",
"structure_string": "Zr4 Pb28 N24\n1.0\n12.726194 0.000000 0.000000\n0.000000 7.328808 0.000000\n0.000000 0.000000 13.338267\nZr Pb N\n4 28 24\ndirect\n0.000000 0.834787 0.750000 Zr\n0.500000 0.665213 0.250000 Zr\n0.000000 0.165213 0.250000 Zr\n0.500000 0.334787 0.750000 Zr\n0.004533 0.767489 0.025268 Pb\n0.495467 0.732511 0.525268 Pb\n0.504533 0.732511 0.974732 Pb\n0.995467 0.767489 0.474732 Pb\n0.995467 0.232511 0.974732 Pb\n0.504533 0.267489 0.474732 Pb\n0.495467 0.267489 0.025268 Pb\n0.004533 0.232511 0.525268 Pb\n0.216619 0.810796 0.616337 Pb\n0.283381 0.689204 0.116337 Pb\n0.716619 0.689204 0.383663 Pb\n0.783381 0.810796 0.883663 Pb\n0.783381 0.189204 0.383663 Pb\n0.716619 0.310796 0.883663 Pb\n0.283381 0.310796 0.616337 Pb\n0.216619 0.189204 0.116337 Pb\n0.263541 0.522173 0.859431 Pb\n0.236459 0.977827 0.359431 Pb\n0.763541 0.977827 0.140569 Pb\n0.736459 0.522173 0.640569 Pb\n0.736459 0.477827 0.140569 Pb\n0.763541 0.022173 0.640569 Pb\n0.236459 0.022173 0.859431 Pb\n0.263541 0.477827 0.359431 Pb\n0.000000 0.412638 0.750000 Pb\n0.500000 0.087362 0.250000 Pb\n0.000000 0.587362 0.250000 Pb\n0.500000 0.912638 0.750000 Pb\n0.119605 0.644410 0.766530 N\n0.380395 0.855590 0.266530 N\n0.619605 0.855590 0.233470 N\n0.880395 0.644410 0.733470 N\n0.880395 0.355590 0.233470 N\n0.619605 0.144410 0.733470 N\n0.380395 0.144410 0.766530 N\n0.119605 0.355590 0.266530 N\n0.179035 0.713723 0.456187 N\n0.320965 0.786277 0.956187 N\n0.679035 0.786277 0.543813 N\n0.820965 0.713723 0.043813 N\n0.820965 0.286277 0.543813 N\n0.679035 0.213723 0.043813 N\n0.320965 0.213723 0.456187 N\n0.179035 0.286277 0.956187 N\n0.455519 0.454835 0.610772 N\n0.044481 0.045165 0.110772 N\n0.955519 0.045165 0.389228 N\n0.544481 0.454835 0.889228 N\n0.544481 0.545165 0.389228 N\n0.955519 0.954835 0.889228 N\n0.044481 0.954835 0.610772 N\n0.455519 0.545165 0.110772 N\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:36:28.871000Z",
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},
{
"id": "mp-542903",
"created_at": "2022-09-04T14:46:07.550010Z",
"structure_string": "Zr8 Pb8 O24\n1.0\n5.978924 0.000000 0.000000\n0.000000 8.317035 0.000000\n0.000000 0.000000 11.945823\nZr Pb O\n8 8 24\ndirect\n0.758178 0.249811 0.875786 Zr\n0.258178 0.750189 0.624214 Zr\n0.241822 0.249811 0.124214 Zr\n0.741822 0.750189 0.375786 Zr\n0.241822 0.750189 0.124214 Zr\n0.741822 0.249811 0.375786 Zr\n0.758178 0.750189 0.875786 Zr\n0.258178 0.249811 0.624214 Zr\n0.304395 0.000000 0.876418 Pb\n0.804395 0.000000 0.623582 Pb\n0.695605 0.000000 0.123582 Pb\n0.195605 0.000000 0.376418 Pb\n0.292460 0.500000 0.871808 Pb\n0.792460 0.500000 0.628192 Pb\n0.707540 0.500000 0.128192 Pb\n0.207540 0.500000 0.371808 Pb\n0.724396 0.000000 0.842743 O\n0.224396 0.000000 0.657257 O\n0.275604 0.000000 0.157257 O\n0.775604 0.000000 0.342743 O\n0.697251 0.500000 0.905748 O\n0.197251 0.500000 0.594252 O\n0.302749 0.500000 0.094252 O\n0.802749 0.500000 0.405748 O\n0.964185 0.281374 0.737600 O\n0.464185 0.718626 0.762400 O\n0.035815 0.281374 0.262400 O\n0.535815 0.718626 0.237600 O\n0.035815 0.718626 0.262400 O\n0.535815 0.281374 0.237600 O\n0.964185 0.718626 0.737600 O\n0.464185 0.281374 0.762400 O\n0.000000 0.200853 0.500000 O\n0.500000 0.799147 0.000000 O\n0.000000 0.799147 0.500000 O\n0.500000 0.200853 0.000000 O\n0.000000 0.232003 0.000000 O\n0.500000 0.767997 0.500000 O\n0.000000 0.767997 0.000000 O\n0.500000 0.232003 0.500000 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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],
"chemical_system": "O-Pb-Zr",
"density": 7.747064328868598,
"density_atomic": 0.06733678136294993,
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"volume_molar": 8.943315433418539,
"formula_full": "Zr8 Pb8 O24",
"formula_reduced": "ZrPbO3",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:37:28.201000Z",
"spacegroup": 55
},
{
"id": "mp-755798",
"created_at": "2022-09-04T14:48:10.480907Z",
"structure_string": "Zr4 Pb4 O12\n1.0\n5.889325 0.000000 0.000000\n0.000000 5.927420 0.000000\n0.000000 0.000000 8.354309\nZr Pb O\n4 4 12\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.006927 0.523862 0.250000 Pb\n0.493073 0.023862 0.250000 Pb\n0.506927 0.976138 0.750000 Pb\n0.993073 0.476138 0.750000 Pb\n0.077229 0.015782 0.750000 O\n0.211509 0.287512 0.040192 O\n0.211509 0.287512 0.459808 O\n0.288491 0.787512 0.040192 O\n0.288491 0.787512 0.459808 O\n0.422771 0.515782 0.750000 O\n0.577229 0.484218 0.250000 O\n0.711509 0.212488 0.540192 O\n0.711509 0.212488 0.959808 O\n0.788491 0.712488 0.540192 O\n0.788491 0.712488 0.959808 O\n0.922771 0.984218 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"O"
],
"chemical_system": "O-Pb-Zr",
"density": 7.889928130597705,
"density_atomic": 0.06857854058597133,
"volume": 291.6364190475536,
"volume_molar": 8.781377831233565,
"formula_full": "Zr4 Pb4 O12",
"formula_reduced": "ZrPbO3",
"formula_anonymous": "ABC3",
"energy": -165.24120473,
"energy_per_atom": -8.2620602365,
"energy_above_hull": null,
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"energy_uncorrected": -156.99720473,
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"total_magnetization": 0.000136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.092000Z",
"spacegroup": 62
}
]
}