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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:39:40.903782Z",
"structure_string": "Zr10 Sb6 C2\n1.0\n4.223273 -7.314924 0.000000\n4.223273 7.314924 0.000000\n0.000000 0.000000 5.890364\nZr Sb C\n10 6 2\ndirect\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.780201 0.780201 0.250000 Zr\n0.219799 0.000000 0.250000 Zr\n0.000000 0.219799 0.250000 Zr\n0.219799 0.219799 0.750000 Zr\n0.780201 0.000000 0.750000 Zr\n0.000000 0.780201 0.750000 Zr\n0.404935 0.404935 0.250000 Sb\n0.595065 0.000000 0.250000 Sb\n0.000000 0.595065 0.250000 Sb\n0.595065 0.595065 0.750000 Sb\n0.404935 0.000000 0.750000 Sb\n0.000000 0.404935 0.750000 Sb\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Dy10 Ge6\n1.0\n4.254604 -7.369191 0.000000\n4.254604 7.369191 0.000000\n0.000000 0.000000 6.404456\nDy Ge\n10 6\ndirect\n0.666667 0.333333 0.000000 Dy\n0.333333 0.666667 0.000000 Dy\n0.333333 0.666667 0.500000 Dy\n0.666667 0.333333 0.500000 Dy\n0.757641 0.757641 0.750000 Dy\n0.242359 0.000000 0.750000 Dy\n0.000000 0.242359 0.750000 Dy\n0.242359 0.242359 0.250000 Dy\n0.757641 0.000000 0.250000 Dy\n0.000000 0.757641 0.250000 Dy\n0.392980 0.392980 0.750000 Ge\n0.607020 0.000000 0.750000 Ge\n0.000000 0.607020 0.750000 Ge\n0.607020 0.607020 0.250000 Ge\n0.392980 0.000000 0.250000 Ge\n0.000000 0.392980 0.250000 Ge\n",
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{
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{
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"structure_string": "Mn2 As2 N2 O10\n1.0\n0.000000 0.000000 4.801929\n5.444338 0.000000 0.000000\n0.000000 9.838855 0.000000\nMn As N O\n2 2 2 10\ndirect\n0.910404 0.000000 0.016196 Mn\n0.410404 0.500000 0.983804 Mn\n0.480242 0.000000 0.804870 As\n0.980242 0.500000 0.195130 As\n0.194535 0.000000 0.468506 N\n0.694535 0.500000 0.531494 N\n0.124974 0.000000 0.844317 O\n0.624974 0.500000 0.155683 O\n0.424303 0.000000 0.502760 O\n0.924303 0.500000 0.497240 O\n0.142433 0.272640 0.079905 O\n0.142433 0.727360 0.079905 O\n0.642433 0.227360 0.920095 O\n0.642433 0.772640 0.920095 O\n0.741674 0.000000 0.176371 O\n0.241674 0.500000 0.823629 O\n",
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{
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.17260484,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999803,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.564000Z",
"spacegroup": 227
},
{
"id": "mp-1105730",
"created_at": "2022-09-04T14:41:48.909304Z",
"structure_string": "Ca2 U2 Pb4 O12\n1.0\n0.000000 -6.239867 0.000000\n-5.957245 0.000000 -0.003720\n0.015416 0.000000 -8.696661\nCa U Pb O\n2 2 4 12\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.454423 0.510579 0.770507 Pb\n0.045577 0.010579 0.270507 Pb\n0.545577 0.489421 0.229493 Pb\n0.954423 0.989421 0.729493 Pb\n0.047001 0.592825 0.737571 O\n0.452999 0.092825 0.237571 O\n0.952999 0.407175 0.262429 O\n0.547001 0.907175 0.762429 O\n0.170746 0.193143 0.525155 O\n0.329254 0.693143 0.025155 O\n0.829254 0.806857 0.474845 O\n0.670746 0.306857 0.974845 O\n0.271271 0.674443 0.446005 O\n0.228729 0.174443 0.946005 O\n0.728729 0.325557 0.553995 O\n0.771271 0.825557 0.053995 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"U",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb-U",
"density": 8.10044350285973,
"density_atomic": 0.061866590020410665,
"volume": 323.27626257406,
"volume_molar": 9.734075787938547,
"formula_full": "Ca2 U2 Pb4 O12",
"formula_reduced": "CaU(PbO3)2",
"formula_anonymous": "ABC2D6",
"energy": -156.34634154,
"energy_per_atom": -7.817317077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -148.10234154,
"band_gap": 1.6803999999999997,
"is_gap_direct": false,
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"total_magnetization": 0.0004452,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.621000Z",
"spacegroup": 14
}
]
}