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{
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{
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"structure_string": "Na1 Sr1 Y1 Se1 O6\n1.0\n0.000000 -4.027568 -4.027568\n4.027568 0.000000 -4.027568\n4.027568 -4.027568 0.000000\nNa Sr Y Se O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Se\n0.774018 0.225982 0.225982 O\n0.225982 0.774018 0.774018 O\n0.774018 0.225982 0.774018 O\n0.225982 0.774018 0.225982 O\n0.774018 0.774018 0.225982 O\n0.225982 0.225982 0.774018 O\n",
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{
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"structure_string": "Sr1 Nd1 Eu1 Sb1 O6\n1.0\n0.000000 -4.280960 -4.280960\n4.280960 0.000000 -4.280960\n4.280960 -4.280960 0.000000\nSr Nd Eu Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732996 0.267004 0.267004 O\n0.267004 0.732996 0.732996 O\n0.732996 0.267004 0.732996 O\n0.267004 0.732996 0.267004 O\n0.732996 0.732996 0.267004 O\n0.267004 0.267004 0.732996 O\n",
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{
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"structure_string": "Sr1 Eu1 Sn1 Sb1 O6\n1.0\n0.000000 -4.171620 -4.171620\n4.171620 0.000000 -4.171620\n4.171620 -4.171620 0.000000\nSr Eu Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sn\n0.000000 -0.000000 -0.000000 Sb\n0.751012 0.248988 0.248988 O\n0.248988 0.751012 0.751012 O\n0.751012 0.248988 0.751012 O\n0.248988 0.751012 0.248988 O\n0.751012 0.751012 0.248988 O\n0.248988 0.248988 0.751012 O\n",
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"formula_full": "Sr1 Eu1 Sn1 Sb1 O6",
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{
"id": "mp-1518915",
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"structure_string": "Ba2 Ce2 Eu2 W2 O12\n1.0\n6.012272 -0.010465 -0.015770\n-0.014736 6.094314 0.004705\n-0.027829 0.001375 8.515669\nBa Ce Eu W O\n2 2 2 2 12\ndirect\n0.509475 0.531448 0.250849 Ba\n0.490525 0.468552 0.749151 Ba\n0.000000 0.500000 -0.000000 Ce\n0.500000 -0.000000 0.500000 Ce\n0.990701 0.040667 0.251431 Eu\n0.009299 0.959333 0.748569 Eu\n0.500000 -0.000000 -0.000000 W\n0.000000 0.500000 0.500000 W\n0.210772 0.199027 0.954144 O\n0.269703 0.717455 0.538935 O\n0.789228 0.800973 0.045856 O\n0.730297 0.282545 0.461065 O\n0.292511 0.734126 0.959055 O\n0.189730 0.214344 0.544048 O\n0.707489 0.265874 0.040945 O\n0.810270 0.785656 0.455952 O\n0.403543 0.993664 0.235283 O\n0.062605 0.464980 0.263626 O\n0.596457 0.006336 0.764717 O\n0.937395 0.535020 0.736374 O\n",
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{
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"structure_string": "Na1 Ca1 Dy1 Mn1 O6\n1.0\n0.000000 -4.073548 -4.073548\n4.073548 0.000000 -4.073548\n4.073548 -4.073548 0.000000\nNa Ca Dy Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Mn\n0.731408 0.268592 0.268592 O\n0.268592 0.731408 0.731408 O\n0.731408 0.268592 0.731408 O\n0.268592 0.731408 0.268592 O\n0.731408 0.731408 0.268592 O\n0.268592 0.268592 0.731408 O\n",
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{
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{
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{
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"id": "mp-1518030",
"created_at": "2022-09-04T14:43:05.554870Z",
"structure_string": "Ba4 Sr4 Pr4 W4 O24\n1.0\n8.606620 0.000000 0.000000\n0.000000 8.588778 0.000000\n0.000000 0.000000 8.616808\nBa Sr Pr W O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.747588 0.749596 0.749642 Pr\n0.252412 0.250404 0.749642 Pr\n0.252412 0.749596 0.250358 Pr\n0.747588 0.250404 0.250358 Pr\n0.252923 0.250398 0.249716 W\n0.747077 0.749602 0.249716 W\n0.747077 0.250398 0.750284 W\n0.252923 0.749602 0.750284 W\n0.021684 0.221104 0.278718 O\n0.978316 0.778896 0.278718 O\n0.978316 0.221104 0.721282 O\n0.021684 0.778896 0.721282 O\n0.289590 0.021248 0.213480 O\n0.289590 0.978752 0.786520 O\n0.710410 0.978752 0.213480 O\n0.710410 0.021248 0.786520 O\n0.222154 0.280635 0.018680 O\n0.777846 0.280635 0.981320 O\n0.222154 0.719365 0.981320 O\n0.777846 0.719365 0.018680 O\n0.480185 0.291116 0.211741 O\n0.519815 0.708884 0.211741 O\n0.519815 0.291116 0.788259 O\n0.480185 0.708884 0.788259 O\n0.213002 0.478229 0.290644 O\n0.213002 0.521771 0.709356 O\n0.786998 0.521771 0.290644 O\n0.786998 0.478229 0.709356 O\n0.291197 0.210764 0.479990 O\n0.708803 0.210764 0.520010 O\n0.291197 0.789236 0.520010 O\n0.708803 0.789236 0.479990 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"W",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-W",
"density": 6.733229748983118,
"density_atomic": 0.06279854325347778,
"volume": 636.957450406858,
"volume_molar": 9.589618561202045,
"formula_full": "Ba4 Sr4 Pr4 W4 O24",
"formula_reduced": "BaSrPrWO6",
"formula_anonymous": "ABCDE6",
"energy": -325.39530990000003,
"energy_per_atom": -8.1348827475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.1553099,
"band_gap": 1.9162000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.723000Z",
"spacegroup": 16
}
]
}