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{
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{
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"structure_string": "Na1 Eu1 Zr1 Sb1 O6\n1.0\n0.000000 -4.077964 -4.077964\n4.077964 0.000000 -4.077964\n4.077964 -4.077964 0.000000\nNa Eu Zr Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Sb\n0.756200 0.243800 0.243800 O\n0.243800 0.756200 0.756200 O\n0.756200 0.243800 0.756200 O\n0.243800 0.756200 0.243800 O\n0.756200 0.756200 0.243800 O\n0.243800 0.243800 0.756200 O\n",
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{
"id": "mp-1517268",
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{
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"structure_string": "Ba1 Na1 Mn1 Sn1 O6\n1.0\n-0.000000 -4.024472 -4.024472\n4.024472 0.000000 -4.024472\n4.024472 -4.024472 0.000000\nBa Na Mn Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Sn\n0.757971 0.242029 0.242029 O\n0.242029 0.757971 0.757971 O\n0.757971 0.242029 0.757971 O\n0.242029 0.757971 0.242029 O\n0.757971 0.757971 0.242029 O\n0.242029 0.242029 0.757971 O\n",
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{
"id": "mp-1520949",
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"structure_string": "Sr1 Ca1 Cr1 Bi1 O6\n1.0\n0.000000 -4.074057 -4.074057\n4.074057 -0.000000 -4.074057\n4.074057 -4.074057 0.000000\nSr Ca Cr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Bi\n0.744363 0.255637 0.255637 O\n0.255637 0.744363 0.744363 O\n0.744363 0.255637 0.744363 O\n0.255637 0.744363 0.255637 O\n0.744363 0.744363 0.255637 O\n0.255637 0.255637 0.744363 O\n",
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{
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"structure_string": "Ba1 Eu1 Y1 W1 O6\n1.0\n-0.000000 -4.232126 -4.232126\n4.232126 0.000000 -4.232126\n4.232126 -4.232126 -0.000000\nBa Eu Y W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Y\n-0.000000 0.000000 -0.000000 W\n0.763653 0.236347 0.236347 O\n0.236347 0.763653 0.763653 O\n0.763653 0.236347 0.763653 O\n0.236347 0.763653 0.236347 O\n0.763653 0.763653 0.236347 O\n0.236347 0.236347 0.763653 O\n",
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{
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{
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{
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"is_magnetic": true,
"total_magnetization": 2.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.872000Z",
"spacegroup": 216
},
{
"id": "mp-1517440",
"created_at": "2022-09-04T14:42:04.504522Z",
"structure_string": "Ba1 Nd1 Cr1 Sn1 O6\n1.0\n-0.000000 -4.055025 -4.055025\n4.055025 0.000000 -4.055025\n4.055025 -4.055025 -0.000000\nBa Nd Cr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Nd\n-0.000000 0.000000 -0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.753220 0.246780 0.246780 O\n0.246780 0.753220 0.753220 O\n0.753220 0.246780 0.753220 O\n0.246780 0.753220 0.246780 O\n0.753220 0.753220 0.246780 O\n0.246780 0.246780 0.753220 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Cr",
"Sn",
"O"
],
"chemical_system": "Ba-Cr-Nd-O-Sn",
"density": 6.827066996804177,
"density_atomic": 0.07498758999312055,
"volume": 133.35539921895625,
"volume_molar": 8.030849852025487,
"formula_full": "Ba1 Nd1 Cr1 Sn1 O6",
"formula_reduced": "BaNdCrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.143778,
"energy_per_atom": -7.714377799999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.022778,
"band_gap": 1.922,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.269000Z",
"spacegroup": 216
}
]
}