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{
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{
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{
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{
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"structure_string": "K1 Eu1 Dy1 W1 O6\n1.0\n0.000000 -4.185276 -4.185276\n4.185276 -0.000000 -4.185276\n4.185276 -4.185276 -0.000000\nK Eu Dy W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Eu\n-0.000000 -0.000000 -0.000000 Dy\n0.500000 0.500000 0.500000 W\n0.733357 0.266643 0.266643 O\n0.266643 0.733357 0.733357 O\n0.733357 0.266643 0.733357 O\n0.266643 0.733357 0.266643 O\n0.733357 0.733357 0.266643 O\n0.266643 0.266643 0.733357 O\n",
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{
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"structure_string": "Mg14 B1 Sb1 O16\n1.0\n8.713572 0.000000 -0.000000\n0.000000 8.663986 0.000000\n-0.000000 0.000000 4.328699\nMg B Sb O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.231169 0.500000 Mg\n0.000000 0.768831 0.500000 Mg\n0.500000 0.245937 0.500000 Mg\n0.500000 0.754063 0.500000 Mg\n0.248143 0.000000 0.500000 Mg\n0.261887 0.500000 0.500000 Mg\n0.751857 0.000000 0.500000 Mg\n0.738113 0.500000 0.500000 Mg\n0.253402 0.238247 0.000000 Mg\n0.253402 0.761753 0.000000 Mg\n0.746598 0.238247 -0.000000 Mg\n0.746598 0.761753 -0.000000 Mg\n0.000000 0.000000 0.000000 B\n0.000000 0.500000 0.000000 Sb\n0.268867 0.000000 0.000000 O\n0.263813 0.500000 -0.000000 O\n0.731133 0.000000 -0.000000 O\n0.736187 0.500000 0.000000 O\n0.248667 0.250614 0.500000 O\n0.248667 0.749386 0.500000 O\n0.751333 0.250614 0.500000 O\n0.751333 0.749386 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.237758 -0.000000 O\n0.000000 0.762242 0.000000 O\n0.500000 0.251886 -0.000000 O\n0.500000 0.748114 0.000000 O\n",
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{
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"structure_string": "Na3 La3 F12\n1.0\n6.251487 0.000000 0.000000\n3.104733 6.624809 0.000000\n3.118941 2.123836 6.280522\nNa La F\n3 3 12\ndirect\n0.666193 0.503702 0.143091 Na\n0.662814 0.028054 0.661044 Na\n0.331884 0.457083 0.879306 Na\n0.003366 0.002680 0.993273 La\n0.997046 0.503915 0.500260 La\n0.337151 0.930551 0.398646 La\n0.587644 0.714907 0.655164 F\n0.598092 0.172217 0.195556 F\n0.374857 0.998029 0.027691 F\n0.367119 0.552723 0.490976 F\n0.030171 0.280044 0.319463 F\n0.043737 0.829026 0.760205 F\n0.256412 0.625712 0.121999 F\n0.276290 0.135944 0.622171 F\n0.747987 0.253093 0.747220 F\n0.756171 0.736193 0.226070 F\n0.988922 0.385325 0.878763 F\n0.974144 0.890802 0.379100 F\n",
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{
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{
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{
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"chemical_system": "Cr-Fe-Mg-O",
"density": 4.474994356350447,
"density_atomic": 0.09066565871028018,
"volume": 154.41348134619136,
"volume_molar": 6.642140856488562,
"formula_full": "Mg1 Cr4 Fe1 O8",
"formula_reduced": "MgCr4FeO8",
"formula_anonymous": "ABC4D8",
"energy": -121.8781171,
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"energy_uncorrected": -106.1301171,
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"updated_at": "2021-11-28T01:36:51.074000Z",
"spacegroup": 216
},
{
"id": "mp-1379330",
"created_at": "2022-09-04T14:45:08.276096Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.215639 0.000000 0.000000\n-2.718101 7.756751 0.000000\n-2.737942 -3.882808 6.717709\nTi N O\n16 16 8\ndirect\n0.742638 0.204598 0.042433 Ti\n0.990082 0.989408 0.000405 Ti\n0.987732 0.493182 0.498696 Ti\n0.502422 0.496492 0.988400 Ti\n0.298212 0.048510 0.242909 Ti\n0.202324 0.452280 0.751262 Ti\n0.036923 0.737283 0.714199 Ti\n0.553691 0.767724 0.204006 Ti\n0.742359 0.706765 0.549573 Ti\n0.247209 0.290672 0.462798 Ti\n0.458527 0.253548 0.785481 Ti\n0.969740 0.252538 0.297121 Ti\n0.504000 0.992909 0.512121 Ti\n0.794923 0.545744 0.249935 Ti\n0.710868 0.960110 0.745683 Ti\n0.245439 0.785638 0.951532 Ti\n0.489456 0.950229 0.274581 N\n0.224772 0.263152 0.227469 N\n0.765162 0.775441 0.273198 N\n0.952636 0.462781 0.773893 N\n0.235051 0.225445 0.723938 N\n0.736767 0.963031 0.487800 N\n0.549998 0.275924 0.990360 N\n0.051137 0.541518 0.224919 N\n0.993371 0.768099 0.958532 N\n0.773755 0.731317 0.775871 N\n0.961862 0.227326 0.551925 N\n0.456640 0.511397 0.767570 N\n0.277512 0.725634 0.733844 N\n0.777514 0.012011 0.950391 N\n0.726002 0.451393 0.540185 N\n0.506274 0.046760 0.727359 N\n0.276186 0.547411 0.459691 O\n0.223629 0.992379 0.054545 O\n0.725593 0.277976 0.262920 O\n0.536995 0.490261 0.239345 O\n0.045125 0.777391 0.448565 O\n0.008522 0.237174 0.039676 O\n0.265980 0.041511 0.505139 O\n0.452975 0.727039 0.011731 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ti",
"N",
"O"
],
"chemical_system": "N-O-Ti",
"density": 4.3364922164143795,
"density_atomic": 0.09343672463668774,
"volume": 428.0971979222619,
"volume_molar": 6.445153962123602,
"formula_full": "Ti16 N16 O8",
"formula_reduced": "Ti2N2O",
"formula_anonymous": "AB2C2",
"energy": -262.46759611,
"energy_per_atom": -6.5616899027499995,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -251.19559611,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0019192,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.874000Z",
"spacegroup": 1
}
]
}