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{
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{
"id": "mp-1187275",
"created_at": "2022-09-04T14:39:11.292879Z",
"structure_string": "Tb3 Bi1\n1.0\n-2.369439 2.369439 5.307534\n2.369439 -2.369439 5.307534\n2.369439 2.369439 -5.307534\nTb Bi\n3 1\ndirect\n0.750000 0.250000 0.500000 Tb\n0.250000 0.750000 0.500000 Tb\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.000000 Bi\n",
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{
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{
"id": "mp-561057",
"created_at": "2022-09-04T14:39:11.299175Z",
"structure_string": "Sb8 P16 O56\n1.0\n8.163915 0.000000 0.000000\n0.000000 8.183997 0.000000\n0.000000 0.000000 16.473882\nSb P O\n8 16 56\ndirect\n0.482875 0.748100 0.378211 Sb\n0.483446 0.225666 0.131945 Sb\n0.017125 0.248100 0.878211 Sb\n0.517125 0.248100 0.621789 Sb\n0.516554 0.725666 0.868055 Sb\n0.982875 0.748100 0.121789 Sb\n0.016554 0.725666 0.631945 Sb\n0.983446 0.225666 0.368055 Sb\n0.574169 0.365836 0.429810 P\n0.123371 0.344358 0.591809 P\n0.607870 0.623496 0.187225 P\n0.888622 0.129155 0.172014 P\n0.074169 0.365836 0.070190 P\n0.392130 0.123496 0.812775 P\n0.107870 0.623496 0.312775 P\n0.892130 0.123496 0.687225 P\n0.876629 0.844358 0.408191 P\n0.111378 0.629155 0.827986 P\n0.611378 0.629155 0.672014 P\n0.425831 0.865836 0.570190 P\n0.925831 0.865836 0.929810 P\n0.623371 0.344358 0.908191 P\n0.376629 0.844358 0.091809 P\n0.388622 0.129155 0.327986 P\n0.220893 0.361899 0.124219 O\n0.007947 0.468653 0.827112 O\n0.945366 0.223465 0.090714 O\n0.445366 0.223465 0.409286 O\n0.554634 0.723465 0.590714 O\n0.292261 0.595217 0.837959 O\n0.967855 0.524561 0.073788 O\n0.076854 0.648218 0.220872 O\n0.720893 0.361899 0.375781 O\n0.707739 0.095217 0.162041 O\n0.744601 0.233101 0.663992 O\n0.200143 0.775874 0.071490 O\n0.279107 0.861899 0.624219 O\n0.969170 0.875081 0.484497 O\n0.880174 0.834646 0.020407 O\n0.119826 0.334646 0.979593 O\n0.530830 0.375081 0.984497 O\n0.030830 0.375081 0.515503 O\n0.779107 0.861899 0.875781 O\n0.255399 0.733101 0.336008 O\n0.992053 0.968653 0.172888 O\n0.755399 0.733101 0.163992 O\n0.048594 0.187367 0.640841 O\n0.054634 0.723465 0.909286 O\n0.132605 0.446215 0.332879 O\n0.938979 0.237682 0.242901 O\n0.923146 0.148218 0.779128 O\n0.423146 0.148218 0.720872 O\n0.532145 0.024561 0.573788 O\n0.951406 0.687367 0.359159 O\n0.619826 0.334646 0.520407 O\n0.867395 0.946215 0.667121 O\n0.467855 0.524561 0.426212 O\n0.799857 0.275874 0.928510 O\n0.451406 0.687367 0.140841 O\n0.492053 0.968653 0.327112 O\n0.700143 0.775874 0.428510 O\n0.299857 0.275874 0.571490 O\n0.438979 0.237682 0.257099 O\n0.380174 0.834646 0.479593 O\n0.561021 0.737682 0.742901 O\n0.207739 0.095217 0.337959 O\n0.134670 0.484410 0.652881 O\n0.634670 0.484410 0.847119 O\n0.367395 0.946215 0.832879 O\n0.061021 0.737682 0.757099 O\n0.244601 0.233101 0.836008 O\n0.507947 0.468653 0.672888 O\n0.032145 0.024561 0.926212 O\n0.365330 0.984410 0.152881 O\n0.792261 0.595217 0.662041 O\n0.548594 0.187367 0.859159 O\n0.469170 0.875081 0.015503 O\n0.632605 0.446215 0.167121 O\n0.576854 0.648218 0.279128 O\n0.865330 0.984410 0.347119 O\n",
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"elements": [
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"chemical_system": "O-P-Sb",
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"volume_molar": 8.285539691179448,
"formula_full": "Sb8 P16 O56",
"formula_reduced": "SbP2O7",
"formula_anonymous": "AB2C7",
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"spacegroup": 33
},
{
"id": "mp-1204861",
"created_at": "2022-09-04T14:39:11.308429Z",
"structure_string": "Sb4 P4 O24\n1.0\n-0.013778 0.000000 6.034842\n8.274425 0.000000 -0.873664\n0.000000 11.798254 0.000000\nSb P O\n4 4 24\ndirect\n0.752475 0.446537 0.320707 Sb\n0.747525 0.553463 0.820707 Sb\n0.247525 0.553463 0.679293 Sb\n0.252475 0.446537 0.179293 Sb\n0.836430 0.730186 0.079874 P\n0.663570 0.269814 0.579874 P\n0.163570 0.269814 0.920126 P\n0.336430 0.730186 0.420126 P\n0.703139 0.600053 0.148556 O\n0.796861 0.399947 0.648556 O\n0.296861 0.399947 0.851444 O\n0.203139 0.600053 0.351444 O\n0.614078 0.938013 0.132277 O\n0.885922 0.061987 0.632277 O\n0.385922 0.061987 0.867723 O\n0.114078 0.938013 0.367723 O\n0.047390 0.815458 0.121339 O\n0.452610 0.184542 0.621339 O\n0.952610 0.184542 0.878661 O\n0.547390 0.815458 0.378661 O\n0.764962 0.740789 0.957065 O\n0.735038 0.259211 0.457065 O\n0.235038 0.259211 0.042935 O\n0.264962 0.740789 0.542935 O\n0.971111 0.328534 0.239526 O\n0.528889 0.671466 0.739526 O\n0.028889 0.671466 0.760474 O\n0.471111 0.328534 0.260474 O\n0.674072 0.079135 0.106133 O\n0.825928 0.920865 0.606133 O\n0.325928 0.920865 0.893867 O\n0.174072 0.079135 0.393867 O\n",
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"volume": 589.001994817882,
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"formula_full": "Sb4 P4 O24",
"formula_reduced": "SbPO6",
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"spacegroup": 14
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{
"id": "mp-1409697",
"created_at": "2022-09-04T14:39:11.315683Z",
"structure_string": "Mg4 Cu4 O8\n1.0\n2.847879 0.263206 0.329182\n2.214904 7.770213 -0.179447\n-0.789212 -0.438212 7.510828\nMg Cu O\n4 4 8\ndirect\n0.196708 0.036032 0.188451 Mg\n0.796647 0.945061 0.840202 Mg\n0.060782 0.675526 0.080497 Mg\n0.935041 0.305820 0.948034 Mg\n0.564268 0.175711 0.570089 Cu\n0.337384 0.397259 0.304580 Cu\n0.660769 0.583398 0.724980 Cu\n0.434302 0.799096 0.454961 Cu\n0.018731 0.722088 0.614058 O\n0.272576 0.471049 0.848773 O\n0.724039 0.511692 0.182006 O\n0.980266 0.254913 0.413291 O\n0.141023 0.100679 0.720371 O\n0.579151 0.157845 0.054270 O\n0.851946 0.879181 0.307027 O\n0.414642 0.823984 0.974026 O\n",
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"density": 4.873699471520635,
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"volume": 163.33815918452783,
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"formula_full": "Mg4 Cu4 O8",
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"energy": -93.00583106,
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{
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"structure_string": "Mo2 F6\n1.0\n5.138092 -2.694419 0.000000\n5.138092 2.694419 0.000000\n3.725137 0.000000 4.447835\nMo F\n2 6\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.250000 0.883397 0.616603 F\n0.616603 0.250000 0.883397 F\n0.116603 0.383397 0.750000 F\n0.383397 0.750000 0.116603 F\n0.750000 0.116603 0.383397 F\n0.883397 0.616603 0.250000 F\n",
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{
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"structure_string": "Fe4 Si4 O16\n1.0\n5.402832 0.000000 0.000000\n0.000000 6.076232 0.000000\n0.000000 0.000000 11.614736\nFe Si O\n4 4 16\ndirect\n0.689086 0.250000 0.409139 Fe\n0.310914 0.750000 0.590861 Fe\n0.189086 0.750000 0.090861 Fe\n0.810914 0.250000 0.909139 Fe\n0.193977 0.250000 0.567876 Si\n0.806023 0.750000 0.432124 Si\n0.693977 0.750000 0.932124 Si\n0.306023 0.250000 0.067876 Si\n0.898452 0.250000 0.535389 O\n0.101548 0.750000 0.464611 O\n0.398452 0.750000 0.964611 O\n0.601548 0.250000 0.035389 O\n0.356772 0.250000 0.449917 O\n0.643228 0.750000 0.550083 O\n0.856772 0.750000 0.050083 O\n0.143228 0.250000 0.949917 O\n0.254899 0.031383 0.646899 O\n0.745101 0.968617 0.353101 O\n0.754899 0.968617 0.853101 O\n0.245101 0.031383 0.146899 O\n0.745101 0.531383 0.353101 O\n0.254899 0.468617 0.646899 O\n0.245101 0.468617 0.146899 O\n0.754899 0.531383 0.853101 O\n",
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{
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"created_at": "2022-09-04T14:39:11.322534Z",
"structure_string": "Ba8 Sn12 Sb24\n1.0\n4.493585 0.000000 0.000000\n0.000000 13.615608 0.000000\n0.000000 0.000000 25.008580\nBa Sn Sb\n8 12 24\ndirect\n0.250000 0.048564 0.579231 Ba\n0.750000 0.951436 0.420769 Ba\n0.250000 0.548564 0.920769 Ba\n0.750000 0.451436 0.079231 Ba\n0.250000 0.130235 0.891509 Ba\n0.750000 0.869765 0.108491 Ba\n0.250000 0.630235 0.608491 Ba\n0.750000 0.369765 0.391509 Ba\n0.250000 0.819723 0.901975 Sn\n0.250000 0.319723 0.598025 Sn\n0.750000 0.680277 0.401975 Sn\n0.750000 0.180277 0.098025 Sn\n0.250000 0.194631 0.234221 Sn\n0.750000 0.805369 0.765779 Sn\n0.250000 0.694631 0.265779 Sn\n0.750000 0.305369 0.734221 Sn\n0.750000 0.458502 0.250529 Sn\n0.250000 0.541498 0.749471 Sn\n0.750000 0.958502 0.249471 Sn\n0.250000 0.041498 0.750529 Sn\n0.750000 0.070383 0.997070 Sb\n0.250000 0.929617 0.002930 Sb\n0.750000 0.570383 0.502930 Sb\n0.250000 0.429617 0.497070 Sb\n0.750000 0.934848 0.855915 Sb\n0.250000 0.565152 0.355915 Sb\n0.250000 0.065152 0.144085 Sb\n0.750000 0.434848 0.644085 Sb\n0.750000 0.338840 0.922016 Sb\n0.250000 0.661160 0.077984 Sb\n0.750000 0.838840 0.577984 Sb\n0.250000 0.161160 0.422016 Sb\n0.750000 0.199040 0.497638 Sb\n0.250000 0.800960 0.502362 Sb\n0.750000 0.699040 0.002362 Sb\n0.250000 0.300960 0.997638 Sb\n0.750000 0.151032 0.303338 Sb\n0.250000 0.848968 0.696662 Sb\n0.750000 0.651032 0.196662 Sb\n0.250000 0.348968 0.803338 Sb\n0.750000 0.115983 0.684967 Sb\n0.250000 0.884017 0.315033 Sb\n0.750000 0.615983 0.815033 Sb\n0.250000 0.384017 0.184967 Sb\n",
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{
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"structure_string": "K1 P2 Ru2\n1.0\n-2.027840 2.027840 6.345275\n2.027840 -2.027840 6.345275\n2.027840 2.027840 -6.345275\nK P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 K\n0.337313 0.337313 0.000000 P\n0.662687 0.662687 0.000000 P\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750000 0.500000 Ru\n",
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{
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"structure_string": "Sr8 Co4 O16\n1.0\n-3.435110 -3.687423 2.148407\n4.051619 -3.687442 -0.012303\n3.048994 7.336596 10.564557\nSr Co O\n8 4 16\ndirect\n0.069453 0.573546 0.143406 Sr\n0.569435 0.073526 0.143406 Sr\n0.323559 0.319421 0.643395 Sr\n0.823544 0.819407 0.643392 Sr\n0.680582 0.676444 0.356605 Sr\n0.180597 0.176459 0.356608 Sr\n0.926472 0.430562 0.856595 Sr\n0.426451 0.930545 0.856594 Sr\n0.486970 0.513007 0.000000 Co\n0.263062 0.736962 0.500000 Co\n0.986997 0.012979 0.000000 Co\n0.763038 0.236986 0.500000 Co\n0.167864 0.673845 0.341334 O\n0.667874 0.173846 0.341344 O\n0.423775 0.417789 0.841308 O\n0.923775 0.917800 0.841322 O\n0.582217 0.576231 0.158692 O\n0.082206 0.076231 0.158678 O\n0.826148 0.332120 0.658656 O\n0.326149 0.832129 0.658666 O\n0.257530 0.242448 0.000000 O\n0.757558 0.742476 0.000000 O\n0.492402 0.007611 0.500000 O\n0.992382 0.507592 0.500001 O\n0.253274 0.746736 0.000000 O\n0.753269 0.246741 0.000000 O\n0.496704 0.503286 0.500000 O\n0.996714 0.003277 0.500000 O\n",
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"nelements": 3,
"elements": [
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],
"chemical_system": "Co-O-Sr",
"density": 5.218728395957772,
"density_atomic": 0.07378167905300476,
"volume": 379.49800491643464,
"volume_molar": 8.162108584806933,
"formula_full": "Sr8 Co4 O16",
"formula_reduced": "Sr2CoO4",
"formula_anonymous": "AB2C4",
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"energy_uncorrected": -168.11579215,
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"updated_at": "2021-11-28T01:34:27.795000Z",
"spacegroup": 59
},
{
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"created_at": "2022-09-04T14:39:11.338325Z",
"structure_string": "Ag1 Bi1 Pd2\n1.0\n0.000000 3.348495 3.348495\n3.348495 0.000000 3.348495\n3.348495 3.348495 0.000000\nAg Bi Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"elements": [
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],
"chemical_system": "Ag-Bi-Pd",
"density": 11.71361008913556,
"density_atomic": 0.0532697957168857,
"volume": 75.08945634518479,
"volume_molar": 11.304981892564449,
"formula_full": "Ag1 Bi1 Pd2",
"formula_reduced": "AgBiPd2",
"formula_anonymous": "ABC2",
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"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -17.91402968,
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"total_magnetization": 6.19e-05,
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"updated_at": "2021-11-28T01:34:37.235000Z",
"spacegroup": 225
},
{
"id": "mp-39387",
"created_at": "2022-09-04T14:39:06.498898Z",
"structure_string": "Sr2 Li2 Ta4 O12 F2\n1.0\n-3.710337 3.763242 5.267826\n3.710337 -3.763242 5.267826\n3.710337 3.763242 -5.267826\nSr Li Ta O F\n2 2 4 12 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.000000 0.500000 0.000000 Ta\n0.500000 0.000000 0.500000 Ta\n0.063512 0.930541 0.745370 O\n0.071113 0.321113 0.750000 O\n0.063512 0.318142 0.132971 O\n0.685171 0.930541 0.367029 O\n0.936488 0.069459 0.254630 O\n0.688605 0.938605 0.750000 O\n0.928887 0.678887 0.250000 O\n0.685171 0.318142 0.754630 O\n0.936488 0.681858 0.867029 O\n0.314829 0.069459 0.632971 O\n0.314829 0.681858 0.245370 O\n0.311395 0.061395 0.250000 O\n0.600630 0.350630 0.250000 F\n0.399370 0.649370 0.750000 F\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-O-Sr-Ta",
"density": 6.450473584815776,
"density_atomic": 0.0747748867140229,
"volume": 294.21642702233925,
"volume_molar": 8.053694261058158,
"formula_full": "Sr2 Li2 Ta4 O12 F2",
"formula_reduced": "SrLiTa2O6F",
"formula_anonymous": "ABCD2E6",
"energy": -192.87610027,
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"updated_at": "2021-11-28T01:34:26.934000Z",
"spacegroup": 74
}
]
}