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{
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{
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{
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{
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{
"id": "mp-769469",
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"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n8.177714 0.000000 0.000000\n-1.419264 8.079821 0.000000\n-2.938001 -3.894695 9.015813\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.257417 0.261211 0.767074 Na\n0.507242 0.010238 0.767346 Na\n0.732794 0.754622 0.238973 Na\n0.223993 0.248213 0.236900 Na\n0.812069 0.062585 0.657219 Mn\n0.311937 0.562324 0.657127 Mn\n0.696833 0.434954 0.347261 Mn\n0.191537 0.927831 0.336910 Mn\n0.051754 0.800861 0.569645 P\n0.543989 0.292837 0.563819 P\n0.455378 0.699874 0.432494 P\n0.955179 0.200285 0.432710 P\n0.964923 0.229644 0.922968 C\n0.469820 0.722860 0.923137 C\n0.532358 0.280628 0.083166 C\n0.026840 0.773397 0.070916 C\n0.940744 0.696570 0.937888 O\n0.442582 0.202156 0.947949 O\n0.327696 0.580809 0.860134 O\n0.822116 0.088292 0.860512 O\n0.005557 0.271108 0.818785 O\n0.512583 0.763400 0.819432 O\n0.171760 0.728314 0.669190 O\n0.981448 0.926631 0.675355 O\n0.650840 0.210015 0.663285 O\n0.463189 0.405608 0.669251 O\n0.599042 0.851128 0.573456 O\n0.665242 0.414388 0.519934 O\n0.173612 0.922603 0.523271 O\n0.103405 0.346965 0.573437 O\n0.901084 0.654598 0.430377 O\n0.338642 0.572864 0.477237 O\n0.836099 0.075404 0.477459 O\n0.395229 0.148235 0.422483 O\n0.338704 0.770740 0.329768 O\n0.538890 0.586798 0.330491 O\n0.843021 0.278769 0.333932 O\n0.030906 0.081720 0.326742 O\n0.491755 0.236274 0.185342 O\n0.986806 0.729417 0.175097 O\n0.677424 0.417073 0.143136 O\n0.172922 0.913103 0.135031 O\n0.050947 0.310025 0.056456 O\n0.551593 0.806726 0.056908 O\n",
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"id": "mp-1245897",
"created_at": "2022-09-04T14:46:04.532115Z",
"structure_string": "Ba2 Cu1 N2\n1.0\n0.000000 -4.110984 0.000000\n-4.122153 0.000000 0.000000\n2.061076 2.055493 -6.550727\nBa Cu N\n2 1 2\ndirect\n0.849972 0.849972 0.199945 Ba\n0.150028 0.150028 0.800055 Ba\n0.500000 0.500000 0.500000 Cu\n0.361884 0.361884 0.223768 N\n0.638116 0.638116 0.776232 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Cu",
"N"
],
"chemical_system": "Ba-Cu-N",
"density": 5.478024047789703,
"density_atomic": 0.045041268170218515,
"volume": 111.00930775537137,
"volume_molar": 13.37027353946012,
"formula_full": "Ba2 Cu1 N2",
"formula_reduced": "Ba2CuN2",
"formula_anonymous": "AB2C2",
"energy": -26.839243080000003,
"energy_per_atom": -5.367848616000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.11724308,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9903434,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.041000Z",
"spacegroup": 139
},
{
"id": "mp-1026854",
"created_at": "2022-09-04T14:46:04.578402Z",
"structure_string": "Cs1 K1 Mg14\n1.0\n6.754197 0.117926 0.000000\n-3.274971 5.672416 0.000000\n0.000000 0.000000 11.197677\nCs K Mg\n1 1 14\ndirect\n0.168141 0.834070 0.125000 Cs\n0.171718 0.335859 0.125000 K\n0.160983 0.330491 0.625000 Mg\n0.161441 0.830720 0.625000 Mg\n0.669023 0.334911 0.125000 Mg\n0.669082 0.333930 0.625000 Mg\n0.669023 0.834111 0.125000 Mg\n0.669082 0.835151 0.625000 Mg\n0.345167 0.176522 0.406026 Mg\n0.345167 0.176522 0.843974 Mg\n0.345167 0.668646 0.406026 Mg\n0.345167 0.668646 0.843974 Mg\n0.823342 0.161671 0.383817 Mg\n0.823342 0.161671 0.866183 Mg\n0.817077 0.658539 0.390899 Mg\n0.817077 0.658539 0.859101 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"K",
"Mg"
],
"chemical_system": "Cs-K-Mg",
"density": 1.963023730758554,
"density_atomic": 0.036922774769038165,
"volume": 433.3368794757241,
"volume_molar": 16.310098029387287,
"formula_full": "Cs1 K1 Mg14",
"formula_reduced": "CsKMg14",
"formula_anonymous": "ABC14",
"energy": -21.1496757,
"energy_per_atom": -1.32185473125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.1496757,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.3e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.282000Z",
"spacegroup": 38
}
]
}