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{
"id": "mp-1206273",
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{
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{
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"structure_string": "Li18 Fe4 O16\n1.0\n6.815529 0.000000 0.000000\n0.000000 5.499244 0.000000\n0.000000 3.233817 10.764492\nLi Fe O\n18 4 16\ndirect\n0.045993 0.373026 0.719709 Li\n0.000224 0.663263 0.338917 Li\n0.720459 0.360289 0.939749 Li\n0.225807 0.634480 0.561859 Li\n0.786585 0.634969 0.571467 Li\n0.730512 0.914707 0.199071 Li\n0.508068 0.600371 0.793551 Li\n0.999776 0.663263 0.838917 Li\n0.212586 0.088926 0.303078 Li\n0.269488 0.914707 0.699071 Li\n0.492480 0.314636 0.158448 Li\n0.954007 0.373026 0.219709 Li\n0.787414 0.088926 0.803078 Li\n0.279541 0.360289 0.439749 Li\n0.774193 0.634480 0.061859 Li\n0.213415 0.634969 0.071467 Li\n0.507520 0.314636 0.658448 Li\n0.491932 0.600371 0.293551 Li\n0.506976 0.896759 0.439195 Fe\n0.015045 0.123632 0.056329 Fe\n0.493024 0.896759 0.939195 Fe\n0.984955 0.123632 0.556329 Fe\n0.534232 0.226095 0.846240 O\n0.974207 0.275254 0.886724 O\n0.721379 0.764605 0.379215 O\n0.282739 0.738155 0.386342 O\n0.493158 0.727369 0.610377 O\n0.022695 0.768587 0.643498 O\n0.278621 0.764605 0.879215 O\n0.717261 0.738155 0.886342 O\n0.773242 0.260301 0.113402 O\n0.202897 0.272344 0.131998 O\n0.465768 0.226095 0.346240 O\n0.025793 0.275254 0.386724 O\n0.226758 0.260301 0.613402 O\n0.797103 0.272344 0.631998 O\n0.506842 0.727369 0.110377 O\n0.977305 0.768587 0.143498 O\n",
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{
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"structure_string": "Mg2 Ga3 Mo1 S8\n1.0\n6.353593 -0.000056 3.668418\n2.117853 6.085895 3.668351\n0.000064 -0.000040 7.336726\nMg Ga Mo S\n2 3 1 8\ndirect\n0.874315 0.877026 0.874337 Mg\n0.125668 0.123036 0.125647 Mg\n0.500005 0.500014 0.499974 Ga\n0.500004 0.499985 0.999998 Ga\n0.999999 0.499982 0.500022 Ga\n0.500001 0.999995 0.500009 Mo\n0.738188 0.739087 0.738188 S\n0.261809 0.260910 0.715467 S\n0.260648 0.718050 0.260657 S\n0.715472 0.260909 0.261810 S\n0.739344 0.281943 0.739339 S\n0.284530 0.739075 0.738195 S\n0.261813 0.260898 0.261826 S\n0.738207 0.739085 0.284532 S\n",
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{
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"structure_string": "Er1 Sn1 Rh2\n1.0\n0.000000 3.315319 3.315319\n3.315319 0.000000 3.315319\n3.315319 3.315319 0.000000\nEr Sn Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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{
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{
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"structure_string": "Ba2 Li1 Eu1 Cu4 O8\n1.0\n0.070030 0.000000 4.048166\n4.002995 0.000000 0.071457\n-2.001498 13.677545 -0.035728\nBa Li Eu Cu O\n2 1 1 4 8\ndirect\n0.486960 0.350688 0.724196 Ba\n0.486960 0.626493 0.275804 Ba\n0.168311 0.165654 0.000000 Li\n0.576456 0.571561 0.000000 Eu\n0.984750 0.054897 0.142380 Cu\n0.984750 0.912516 0.857620 Cu\n0.996355 0.209764 0.428033 Cu\n0.996355 0.781731 0.571967 Cu\n0.994244 0.142274 0.293635 O\n0.994244 0.848638 0.706365 O\n0.013034 0.430598 0.889231 O\n0.013034 0.541366 0.110769 O\n0.997904 0.278689 0.565394 O\n0.997904 0.713295 0.434606 O\n0.487703 0.066927 0.112016 O\n0.487703 0.954909 0.887984 O\n",
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"id": "mp-1219975",
"created_at": "2022-09-04T14:46:52.518550Z",
"structure_string": "Rb8 Mo12 O44\n1.0\n7.724716 0.000000 0.000000\n0.000000 10.116664 0.000000\n0.000000 0.000000 15.367774\nRb Mo O\n8 12 44\ndirect\n0.999865 0.231168 0.671597 Rb\n0.000135 0.731168 0.828403 Rb\n0.499865 0.268832 0.328403 Rb\n0.500135 0.768832 0.171597 Rb\n0.001232 0.475563 0.194579 Rb\n0.998768 0.975563 0.305421 Rb\n0.501232 0.024437 0.805421 Rb\n0.498768 0.524437 0.694579 Rb\n0.750497 0.657155 0.398655 Mo\n0.249503 0.157155 0.101345 Mo\n0.250497 0.842845 0.601345 Mo\n0.749503 0.342845 0.898655 Mo\n0.749411 0.842877 0.601485 Mo\n0.250589 0.342877 0.898515 Mo\n0.249411 0.657123 0.398515 Mo\n0.750589 0.157123 0.101485 Mo\n0.000156 0.573879 0.566572 Mo\n0.999844 0.073879 0.933428 Mo\n0.500156 0.926121 0.433428 Mo\n0.499844 0.426121 0.066572 Mo\n0.999957 0.801185 0.595004 O\n0.000043 0.301185 0.904996 O\n0.499957 0.698815 0.404996 O\n0.500043 0.198815 0.095004 O\n0.000016 0.414646 0.523460 O\n0.999984 0.914646 0.976540 O\n0.500016 0.085354 0.476540 O\n0.499984 0.585354 0.023460 O\n0.000093 0.544070 0.679454 O\n0.999907 0.044070 0.820546 O\n0.500093 0.955930 0.320546 O\n0.499907 0.455930 0.179454 O\n0.762901 0.635972 0.544698 O\n0.237099 0.135972 0.955302 O\n0.262901 0.864028 0.455302 O\n0.737099 0.364028 0.044698 O\n0.736831 0.863755 0.455160 O\n0.263169 0.363755 0.044840 O\n0.236831 0.636245 0.544840 O\n0.763169 0.136245 0.955160 O\n0.723525 0.488079 0.382900 O\n0.276475 0.988079 0.117100 O\n0.223525 0.011921 0.617100 O\n0.776475 0.511921 0.882900 O\n0.776285 0.011673 0.617354 O\n0.223715 0.511673 0.882646 O\n0.276285 0.488327 0.382646 O\n0.723715 0.988327 0.117354 O\n0.999869 0.660084 0.430491 O\n0.000131 0.160084 0.069509 O\n0.499869 0.839916 0.569509 O\n0.500131 0.339916 0.930491 O\n0.793683 0.717007 0.293341 O\n0.206317 0.217007 0.206659 O\n0.293683 0.782993 0.706659 O\n0.706317 0.282993 0.793341 O\n0.706242 0.782886 0.706697 O\n0.293758 0.282886 0.793303 O\n0.206242 0.717114 0.293303 O\n0.793758 0.217114 0.206697 O\n0.868836 0.678840 0.070176 O\n0.131164 0.178840 0.429824 O\n0.368836 0.821160 0.929824 O\n0.631164 0.321160 0.570176 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb",
"density": 3.510591535013183,
"density_atomic": 0.05329042221607553,
"volume": 1200.9662775892557,
"volume_molar": 11.30060620571208,
"formula_full": "Rb8 Mo12 O44",
"formula_reduced": "Rb2Mo3O11",
"formula_anonymous": "A2B3C11",
"energy": -471.78851802,
"energy_per_atom": -7.3716955940625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.13651802,
"band_gap": 0.4772,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.866000Z",
"spacegroup": 19
}
]
}