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{
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{
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{
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"spacegroup": 62
},
{
"id": "mp-787",
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"structure_string": "U6 P8\n1.0\n-4.088609 4.088609 4.088609\n4.088609 -4.088609 4.088609\n4.088609 4.088609 -4.088609\nU P\n6 8\ndirect\n0.875000 0.125000 0.750000 U\n0.375000 0.250000 0.625000 U\n0.125000 0.750000 0.875000 U\n0.750000 0.875000 0.125000 U\n0.250000 0.625000 0.375000 U\n0.625000 0.375000 0.250000 U\n0.659548 0.659548 0.659548 P\n0.500000 0.000000 0.340452 P\n0.000000 0.340452 0.500000 P\n0.340452 0.500000 0.000000 P\n0.000000 0.840452 0.500000 P\n0.840452 0.500000 0.000000 P\n0.159548 0.159548 0.159548 P\n0.500000 0.000000 0.840452 P\n",
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{
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"structure_string": "Li6 Cu4 S6 O24\n1.0\n8.073663 -4.296194 0.000000\n8.073663 4.296194 0.000000\n5.787553 0.000000 7.081352\nLi Cu S O\n6 4 6 24\ndirect\n0.728227 0.078484 0.342295 Li\n0.657705 0.271773 0.921516 Li\n0.921516 0.657705 0.271773 Li\n0.078484 0.342295 0.728227 Li\n0.342295 0.728227 0.078484 Li\n0.271773 0.921516 0.657705 Li\n0.851998 0.851998 0.851998 Cu\n0.656022 0.656022 0.656022 Cu\n0.343978 0.343978 0.343978 Cu\n0.148002 0.148002 0.148002 Cu\n0.953753 0.250272 0.546742 S\n0.453258 0.046247 0.749728 S\n0.749728 0.453258 0.046247 S\n0.250272 0.546742 0.953753 S\n0.546742 0.953753 0.250272 S\n0.046247 0.749728 0.453258 S\n0.795972 0.449055 0.859604 O\n0.859604 0.795972 0.449055 O\n0.987103 0.195227 0.405680 O\n0.851336 0.142722 0.742121 O\n0.449055 0.859604 0.795972 O\n0.857278 0.257879 0.148664 O\n0.594320 0.012897 0.804773 O\n0.844878 0.456954 0.505064 O\n0.494936 0.155122 0.543046 O\n0.804773 0.594320 0.012897 O\n0.257879 0.148664 0.857278 O\n0.543046 0.494936 0.155122 O\n0.456954 0.505064 0.844878 O\n0.742121 0.851336 0.142722 O\n0.195227 0.405680 0.987103 O\n0.505064 0.844878 0.456954 O\n0.155122 0.543046 0.494936 O\n0.405680 0.987103 0.195227 O\n0.142722 0.742121 0.851336 O\n0.550945 0.140396 0.204028 O\n0.148664 0.857278 0.257879 O\n0.012897 0.804773 0.594320 O\n0.140396 0.204028 0.550945 O\n0.204028 0.550945 0.140396 O\n",
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],
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"formula_full": "Li6 Cu4 S6 O24",
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{
"id": "mp-1099698",
"created_at": "2022-09-04T14:42:54.363714Z",
"structure_string": "La4 Sm4 Co7 Ag1 O24\n1.0\n5.434674 5.428900 0.000000\n-5.434674 5.428900 0.000000\n0.000000 0.019395 7.654595\nLa Sm Co Ag O\n4 4 7 1 24\ndirect\n0.748562 0.251667 0.247743 La\n0.251876 0.251876 0.247336 La\n0.251667 0.748562 0.247743 La\n0.748297 0.748297 0.752225 La\n0.747933 0.747933 0.247395 Sm\n0.747935 0.251688 0.752615 Sm\n0.251821 0.251821 0.752065 Sm\n0.251688 0.747935 0.752615 Sm\n0.999984 0.499960 0.999111 Co\n0.499860 0.499860 0.998740 Co\n0.999957 0.999957 0.999270 Co\n0.499960 0.999984 0.999111 Co\n0.000141 0.499957 0.499919 Co\n0.500013 0.500013 0.500288 Co\n0.499957 0.000141 0.499919 Co\n0.000059 0.000059 0.499647 Ag\n0.997547 0.502175 0.249098 O\n0.503075 0.503075 0.251247 O\n0.997083 0.997083 0.237851 O\n0.502175 0.997547 0.249098 O\n0.002356 0.497931 0.750836 O\n0.497068 0.497068 0.748121 O\n0.002865 0.002865 0.761401 O\n0.497931 0.002356 0.750836 O\n0.000013 0.250902 0.995442 O\n0.500707 0.246057 0.994881 O\n0.000079 0.749077 0.999562 O\n0.499501 0.753993 0.000393 O\n0.999895 0.262320 0.506500 O\n0.500009 0.251745 0.505022 O\n0.999986 0.737715 0.500874 O\n0.499840 0.748280 0.500222 O\n0.753993 0.499501 0.000393 O\n0.246057 0.500707 0.994881 O\n0.749077 0.000079 0.999562 O\n0.250902 0.000013 0.995442 O\n0.748280 0.499840 0.500222 O\n0.251745 0.500009 0.505022 O\n0.737715 0.999986 0.500874 O\n0.262320 0.999895 0.506500 O\n",
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{
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{
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"id": "mp-656884",
"created_at": "2022-09-04T14:42:42.729390Z",
"structure_string": "Ni9 O10\n1.0\n5.097167 0.000000 0.000000\n-1.712385 5.637832 0.000000\n-0.913331 -1.821692 6.326145\nNi O\n9 10\ndirect\n0.196489 0.893646 0.393383 Ni\n0.202174 0.402859 0.392319 Ni\n0.596181 0.695989 0.192950 Ni\n0.613861 0.206635 0.199628 Ni\n0.000000 0.000000 0.000000 Ni\n0.386139 0.793365 0.800372 Ni\n0.797826 0.597141 0.607681 Ni\n0.403819 0.304011 0.807050 Ni\n0.803511 0.106354 0.606617 Ni\n0.499191 0.246617 0.505380 O\n0.500809 0.753383 0.494620 O\n0.901847 0.051337 0.300484 O\n0.891661 0.552018 0.317162 O\n0.321425 0.878595 0.110553 O\n0.323287 0.339942 0.105945 O\n0.676713 0.660058 0.894055 O\n0.678575 0.121405 0.889447 O\n0.098153 0.948663 0.699516 O\n0.108339 0.447982 0.682838 O\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Ni",
"O"
],
"chemical_system": "Ni-O",
"density": 6.286449985817969,
"density_atomic": 0.10451375845666507,
"volume": 181.79424681084492,
"volume_molar": 5.762055492910997,
"formula_full": "Ni9 O10",
"formula_reduced": "Ni9O10",
"formula_anonymous": "A9B10",
"energy": -122.55871916,
"energy_per_atom": -6.4504589031578945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.81971916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.765000Z",
"spacegroup": 2
},
{
"id": "mp-1185346",
"created_at": "2022-09-04T14:42:54.690846Z",
"structure_string": "Li1 Ce1 Zn2\n1.0\n0.000000 3.424967 3.424967\n3.424967 0.000000 3.424967\n3.424967 3.424967 0.000000\nLi Ce Zn\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Ce\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ce",
"Zn"
],
"chemical_system": "Ce-Li-Zn",
"density": 5.7424788378774485,
"density_atomic": 0.04978067963648406,
"volume": 80.35245860862888,
"volume_molar": 12.097345403830923,
"formula_full": "Li1 Ce1 Zn2",
"formula_reduced": "LiCeZn2",
"formula_anonymous": "ABC2",
"energy": -11.09676396,
"energy_per_atom": -2.77419099,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.09676396,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8165681,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.493000Z",
"spacegroup": 225
}
]
}