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{
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{
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{
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"structure_string": "Ce1 Zn1 Ag1 As2\n1.0\n2.165249 -3.750321 0.000000\n2.165249 3.750321 0.000000\n0.000000 0.000000 6.913455\nCe Zn Ag As\n1 1 1 2\ndirect\n0.333333 0.666667 0.991576 Ce\n0.000000 0.000000 0.371980 Zn\n0.666667 0.333333 0.637313 Ag\n0.666667 0.333333 0.243482 As\n0.000000 0.000000 0.755650 As\n",
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{
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{
"id": "mp-1041676",
"created_at": "2022-09-04T14:40:07.690659Z",
"structure_string": "Zn2 Sn4 O8\n1.0\n6.464637 -3.243631 0.000000\n6.464637 3.243631 0.000000\n4.837145 0.000000 5.377239\nZn Sn O\n2 4 8\ndirect\n0.087534 0.087534 0.087534 Zn\n0.912466 0.912466 0.912466 Zn\n0.500000 0.500000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.000000 0.500000 0.500000 Sn\n0.723822 0.723822 0.723822 O\n0.762273 0.285838 0.762273 O\n0.285838 0.762273 0.762273 O\n0.237727 0.237727 0.714162 O\n0.714162 0.237727 0.237727 O\n0.237727 0.714162 0.237727 O\n0.762273 0.762273 0.285838 O\n0.276178 0.276178 0.276178 O\n",
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{
"id": "mp-554800",
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"structure_string": "La1 Mn7 O12\n1.0\n-3.795724 3.795724 3.795724\n3.795724 -3.795724 3.795724\n3.795724 3.795724 -3.795724\nLa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.516509 0.691923 0.824586 O\n0.308077 0.824586 0.132664 O\n0.175414 0.867336 0.691923 O\n0.867336 0.691923 0.175414 O\n0.308077 0.175414 0.483491 O\n0.824586 0.132664 0.308077 O\n0.824586 0.516509 0.691923 O\n0.691923 0.824586 0.516509 O\n0.691923 0.175414 0.867336 O\n0.483491 0.308077 0.175414 O\n0.175414 0.483491 0.308077 O\n0.132664 0.308077 0.824586 O\n",
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{
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"structure_string": "Lu3 In1 N1\n1.0\n4.684340 0.000000 0.000000\n0.000000 4.684340 0.000000\n0.000000 0.000000 4.684340\nLu In N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 N\n",
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{
"id": "mp-531842",
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"structure_string": "Mn14 V10 O32\n1.0\n4.818659 0.000011 -3.408513\n-0.000231 12.174201 -0.000366\n0.256747 -0.001175 10.591024\nMn V O\n14 10 32\ndirect\n0.120998 0.130107 0.620866 Mn\n0.125082 0.624952 0.624992 Mn\n0.493238 0.251275 0.993280 Mn\n0.506762 0.748725 0.006720 Mn\n0.121009 0.369888 0.120876 Mn\n0.125081 0.875035 0.124988 Mn\n0.500000 0.000000 0.500000 Mn\n0.493233 0.248726 0.493276 Mn\n0.506767 0.751274 0.506724 Mn\n0.874919 0.124965 0.875012 Mn\n0.878991 0.630112 0.879124 Mn\n0.500000 0.500000 0.000000 Mn\n0.874918 0.375048 0.375008 Mn\n0.879002 0.869893 0.379134 Mn\n0.505242 0.378063 0.746125 V\n0.494753 0.878068 0.753883 V\n0.500000 0.500000 0.500000 V\n0.505247 0.121932 0.246117 V\n0.494758 0.621937 0.253875 V\n0.986753 0.378121 0.746043 V\n0.013244 0.878124 0.753959 V\n0.500000 0.000000 0.000000 V\n0.986756 0.121876 0.246041 V\n0.013247 0.621879 0.253957 V\n0.239758 0.376970 0.974549 O\n0.259570 0.877023 0.986102 O\n0.248399 0.268378 0.748477 O\n0.265635 0.997275 0.765558 O\n0.247677 0.485640 0.747737 O\n0.258644 0.761037 0.758531 O\n0.709437 0.377046 0.974572 O\n0.712726 0.877106 0.985978 O\n0.239770 0.123023 0.474550 O\n0.259570 0.622975 0.486108 O\n0.287261 0.377114 0.514027 O\n0.290574 0.877055 0.525431 O\n0.247681 0.014360 0.247726 O\n0.248405 0.231620 0.248485 O\n0.265638 0.502727 0.265543 O\n0.258655 0.738967 0.258541 O\n0.741345 0.261033 0.741459 O\n0.734362 0.497273 0.734457 O\n0.751595 0.768380 0.751515 O\n0.752319 0.985640 0.752274 O\n0.709426 0.122945 0.474569 O\n0.712739 0.622886 0.485973 O\n0.740430 0.377025 0.513892 O\n0.760230 0.876977 0.525450 O\n0.290563 0.622954 0.025428 O\n0.287274 0.122894 0.014022 O\n0.734365 0.002725 0.234442 O\n0.741356 0.238963 0.241469 O\n0.752323 0.514360 0.252263 O\n0.751601 0.731622 0.251523 O\n0.740430 0.122977 0.013898 O\n0.760242 0.623030 0.025451 O\n",
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{
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"structure_string": "Li4 Mn6 B6 O18\n1.0\n5.278521 0.000000 0.000000\n-0.034903 5.856883 0.000000\n-2.565349 -0.468458 12.145873\nLi Mn B O\n4 6 6 18\ndirect\n0.261398 0.982168 0.848327 Li\n0.738602 0.017832 0.151673 Li\n0.598219 0.295403 0.515923 Li\n0.401781 0.704597 0.484077 Li\n0.877816 0.866032 0.381994 Mn\n0.122184 0.133968 0.618006 Mn\n0.204546 0.208511 0.046853 Mn\n0.453023 0.474988 0.273213 Mn\n0.546977 0.525012 0.726787 Mn\n0.795454 0.791489 0.953147 Mn\n0.308258 0.981645 0.271313 B\n0.691742 0.018355 0.728687 B\n0.648248 0.299965 0.943981 B\n0.027003 0.367166 0.400795 B\n0.972997 0.632834 0.599205 B\n0.351752 0.700035 0.056019 B\n0.190587 0.851397 0.988109 O\n0.574476 0.877980 0.794337 O\n0.045282 0.982068 0.261127 O\n0.954718 0.017932 0.738873 O\n0.425524 0.122020 0.205663 O\n0.809413 0.148603 0.011891 O\n0.533847 0.160420 0.655200 O\n0.915240 0.197136 0.455974 O\n0.385690 0.274379 0.924863 O\n0.290085 0.388815 0.412224 O\n0.756917 0.466530 0.889127 O\n0.145676 0.478763 0.656050 O\n0.854324 0.521237 0.343950 O\n0.243083 0.533470 0.110873 O\n0.709915 0.611185 0.587776 O\n0.614310 0.725621 0.075137 O\n0.084760 0.802864 0.544026 O\n0.466153 0.839580 0.344800 O\n",
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"energy_uncorrected": -252.79592416,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.583000Z",
"spacegroup": 2
},
{
"id": "mp-1211271",
"created_at": "2022-09-04T14:40:26.039759Z",
"structure_string": "La2 I2 O1\n1.0\n4.527983 0.000000 0.000000\n0.000000 4.527983 0.000000\n0.000000 0.000000 15.141140\nLa I O\n2 2 1\ndirect\n0.500000 0.500000 0.139173 La\n0.500000 0.500000 0.860827 La\n0.500000 0.500000 0.663859 I\n0.500000 0.500000 0.336141 I\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"La",
"I",
"O"
],
"chemical_system": "I-La-O",
"density": 2.9292718423947255,
"density_atomic": 0.016106525107463115,
"volume": 310.4331919293505,
"volume_molar": 37.3894475674929,
"formula_full": "La2 I2 O1",
"formula_reduced": "La2I2O",
"formula_anonymous": "AB2C2",
"energy": -24.99803621,
"energy_per_atom": -4.999607242,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.55303621,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.471583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.019000Z",
"spacegroup": 123
}
]
}