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{
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{
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{
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"created_at": "2022-09-04T14:45:39.230802Z",
"structure_string": "Mn4 In4 O14\n1.0\n-4.941098 -4.941097 -0.000018\n-4.941099 -0.000017 -4.941105\n-0.000019 -4.941095 -4.941103\nMn In O\n4 4 14\ndirect\n0.000002 0.999996 0.499999 Mn\n0.999997 0.500003 0.000001 Mn\n0.500002 0.000002 0.999998 Mn\n0.000002 0.999998 0.000002 Mn\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.500000 In\n0.331849 0.918151 0.918151 O\n0.918150 0.331850 0.331849 O\n0.918151 0.331849 0.918151 O\n0.331849 0.918151 0.331849 O\n0.918151 0.918151 0.331849 O\n0.331849 0.331849 0.918151 O\n0.668150 0.081849 0.081849 O\n0.081849 0.668151 0.668151 O\n0.081849 0.668151 0.081849 O\n0.668150 0.081849 0.668151 O\n0.081849 0.081849 0.668151 O\n0.668151 0.668150 0.081849 O\n0.375000 0.375000 0.375000 O\n0.625000 0.625000 0.625000 O\n",
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"formula_full": "Mn4 In4 O14",
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{
"id": "mp-672297",
"created_at": "2022-09-04T14:45:39.193763Z",
"structure_string": "Cr2 Ga4 S8\n1.0\n0.000000 5.059009 5.059009\n5.059009 0.000000 5.059009\n5.059009 5.059009 0.000000\nCr Ga S\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Cr\n0.500000 0.500000 0.500000 Cr\n0.625000 0.125000 0.125000 Ga\n0.125000 0.125000 0.625000 Ga\n0.125000 0.125000 0.125000 Ga\n0.125000 0.625000 0.125000 Ga\n0.875087 0.374971 0.374971 S\n0.875029 0.875029 0.875029 S\n0.374913 0.875029 0.875029 S\n0.374971 0.875087 0.374971 S\n0.374971 0.374971 0.875087 S\n0.875029 0.875029 0.374913 S\n0.374971 0.374971 0.374971 S\n0.875029 0.374913 0.875029 S\n",
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"volume": 258.95622280843264,
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"formula_full": "Cr2 Ga4 S8",
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{
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"created_at": "2022-09-04T14:45:39.288809Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n0.000000 5.435337 5.435337\n5.435337 0.000000 5.435337\n5.435337 5.435337 0.000000\nNi Hg S F\n4 4 2 12\ndirect\n0.125000 0.625000 0.625000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.625000 0.625000 Ni\n0.625000 0.125000 0.125000 Hg\n0.125000 0.125000 0.625000 Hg\n0.125000 0.125000 0.125000 Hg\n0.125000 0.625000 0.125000 Hg\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.944111 0.555889 0.555889 F\n0.694111 0.694111 0.305889 F\n0.555889 0.555889 0.944111 F\n0.305889 0.694111 0.305889 F\n0.694111 0.305889 0.694111 F\n0.944111 0.944111 0.555889 F\n0.305889 0.305889 0.694111 F\n0.555889 0.944111 0.944111 F\n0.305889 0.694111 0.694111 F\n0.944111 0.555889 0.944111 F\n0.694111 0.305889 0.305889 F\n0.555889 0.944111 0.555889 F\n",
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"formula_full": "Ni4 Hg4 S2 F12",
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{
"id": "mp-1757",
"created_at": "2022-09-04T14:45:39.650382Z",
"structure_string": "Dy2 Fe4\n1.0\n0.000000 3.632220 3.632220\n3.632220 0.000000 3.632220\n3.632220 3.632220 0.000000\nDy Fe\n2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.250000 0.250000 0.250000 Dy\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n",
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{
"id": "mp-15804",
"created_at": "2022-09-04T14:45:39.813989Z",
"structure_string": "Yb4 Mg2 Se8\n1.0\n0.000000 5.877557 5.877557\n5.877557 0.000000 5.877557\n5.877557 5.877557 0.000000\nYb Mg Se\n4 2 8\ndirect\n0.625000 0.625000 0.625000 Yb\n0.625000 0.625000 0.125000 Yb\n0.625000 0.125000 0.625000 Yb\n0.125000 0.625000 0.625000 Yb\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.868300 0.377233 0.377233 Se\n0.872767 0.872767 0.872767 Se\n0.381700 0.872767 0.872767 Se\n0.377233 0.377233 0.868300 Se\n0.377233 0.377233 0.377233 Se\n0.872767 0.381700 0.872767 Se\n0.872767 0.872767 0.381700 Se\n0.377233 0.868300 0.377233 Se\n",
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{
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{
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"structure_string": "Mg2 Ga4 S8\n1.0\n6.363494 -0.000114 3.674085\n2.121129 5.999588 3.673960\n0.000029 -0.000133 7.348122\nMg Ga S\n2 4 8\ndirect\n0.874992 0.875002 0.875016 Mg\n0.125014 0.124994 0.124994 Mg\n0.500002 0.500027 0.499962 Ga\n0.500000 0.499992 0.999995 Ga\n0.999997 0.499989 0.500019 Ga\n0.499991 0.000001 0.500009 Ga\n0.738756 0.738745 0.738737 S\n0.261246 0.261258 0.716237 S\n0.261243 0.716238 0.261266 S\n0.716244 0.261250 0.261257 S\n0.738747 0.283763 0.738727 S\n0.283757 0.738743 0.738746 S\n0.261246 0.261246 0.261275 S\n0.738769 0.738745 0.283763 S\n",
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{
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"structure_string": "Mg2 Fe4 S8\n1.0\n0.000000 4.929736 4.929736\n4.929736 0.000000 4.929736\n4.929736 4.929736 0.000000\nMg Fe S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.357983 0.357983 0.357983 S\n0.323949 0.892017 0.892017 S\n0.892017 0.892017 0.323949 S\n0.892017 0.323949 0.892017 S\n0.357983 0.357983 0.926051 S\n0.357983 0.926051 0.357983 S\n0.892017 0.892017 0.892017 S\n0.926051 0.357983 0.357983 S\n",
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{
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"structure_string": "Ce4 Zr4 O14\n1.0\n0.000000 5.398349 5.398349\n5.398349 0.000000 5.398349\n5.398349 5.398349 0.000000\nCe Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Ce\n0.125000 0.625000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.125000 0.125000 0.125000 Ce\n0.625000 0.625000 0.125000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.625000 Zr\n0.125000 0.625000 0.625000 Zr\n0.960827 0.539173 0.539173 O\n0.289173 0.710827 0.710827 O\n0.250000 0.250000 0.250000 O\n0.539173 0.960827 0.960827 O\n0.289173 0.289173 0.710827 O\n0.289173 0.710827 0.289173 O\n0.960827 0.539173 0.960827 O\n0.710827 0.289173 0.289173 O\n0.960827 0.960827 0.539173 O\n0.000000 0.000000 0.000000 O\n0.710827 0.289173 0.710827 O\n0.539173 0.960827 0.539173 O\n0.539173 0.539173 0.960827 O\n0.710827 0.710827 0.289173 O\n",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.49917187,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0496882,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.112000Z",
"spacegroup": 227
},
{
"id": "mp-1400865",
"created_at": "2022-09-04T14:45:42.555863Z",
"structure_string": "Mg2 Cu4 O8\n1.0\n0.000000 4.199975 4.199975\n4.199975 0.000000 4.199975\n4.199975 4.199975 0.000000\nMg Cu O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.625000 Cu\n0.625000 0.125000 0.125000 Cu\n0.125000 0.125000 0.125000 Cu\n0.125000 0.625000 0.125000 Cu\n0.908109 0.363964 0.363964 O\n0.363964 0.363964 0.908109 O\n0.363964 0.363964 0.363964 O\n0.341891 0.886036 0.886036 O\n0.886036 0.341891 0.886036 O\n0.886036 0.886036 0.341891 O\n0.363964 0.908109 0.363964 O\n0.886036 0.886036 0.886036 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O",
"density": 4.827739108836828,
"density_atomic": 0.09448392454227553,
"volume": 148.17335401575,
"volume_molar": 6.373719962601126,
"formula_full": "Mg2 Cu4 O8",
"formula_reduced": "Mg(CuO2)2",
"formula_anonymous": "AB2C4",
"energy": -78.81537232,
"energy_per_atom": -5.629669451428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.31937232,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.7662335,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.584000Z",
"spacegroup": 227
}
]
}