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{
"id": "mp-17745",
"created_at": "2022-09-04T14:47:37.083928Z",
"structure_string": "Mn4 Hg4 S2 F12\n1.0\n0.000000 5.587057 5.587057\n5.587057 0.000000 5.587057\n5.587057 5.587057 0.000000\nMn Hg S F\n4 4 2 12\ndirect\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.125000 0.625000 Hg\n0.125000 0.625000 0.125000 Hg\n0.625000 0.125000 0.125000 Hg\n0.125000 0.125000 0.125000 Hg\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.700779 0.299221 0.700779 F\n0.299221 0.299221 0.700779 F\n0.549221 0.950779 0.549221 F\n0.299221 0.700779 0.299221 F\n0.549221 0.549221 0.950779 F\n0.950779 0.549221 0.549221 F\n0.700779 0.700779 0.299221 F\n0.950779 0.950779 0.549221 F\n0.950779 0.549221 0.950779 F\n0.700779 0.299221 0.299221 F\n0.299221 0.700779 0.700779 F\n0.549221 0.950779 0.950779 F\n",
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{
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"spacegroup": 227
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{
"id": "mp-1046883",
"created_at": "2022-09-04T14:47:34.284431Z",
"structure_string": "Mg2 Bi4 O8\n1.0\n0.000000 4.832305 4.832305\n4.832305 0.000000 4.832305\n4.832305 4.832305 0.000000\nMg Bi 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 Bi\n0.125000 0.625000 0.125000 Bi\n0.125000 0.125000 0.125000 Bi\n0.625000 0.125000 0.125000 Bi\n0.375581 0.873256 0.375581 O\n0.375581 0.375581 0.375581 O\n0.873256 0.375581 0.375581 O\n0.874419 0.874419 0.376744 O\n0.376744 0.874419 0.874419 O\n0.874419 0.874419 0.874419 O\n0.375581 0.375581 0.873256 O\n0.874419 0.376744 0.874419 O\n",
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"volume": 225.6799666829575,
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"formula_full": "Mg2 Bi4 O8",
"formula_reduced": "Mg(BiO2)2",
"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:10.201000Z",
"spacegroup": 227
},
{
"id": "mp-1103510",
"created_at": "2022-09-04T14:47:34.125400Z",
"structure_string": "Al4 Hg2 Se8\n1.0\n0.000000 5.502402 5.502402\n5.502402 0.000000 5.502402\n5.502402 5.502402 0.000000\nAl Hg Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.625000 0.625000 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.830770 0.389743 0.389743 Se\n0.389743 0.830770 0.389743 Se\n0.389743 0.389743 0.830770 Se\n0.389743 0.389743 0.389743 Se\n0.419230 0.860257 0.860257 Se\n0.860257 0.419230 0.860257 Se\n0.860257 0.860257 0.419230 Se\n0.860257 0.860257 0.860257 Se\n",
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"volume": 333.1861534246492,
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"formula_full": "Al4 Hg2 Se8",
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"formula_anonymous": "AB2C4",
"energy": -56.40444381,
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{
"id": "mp-1401",
"created_at": "2022-09-04T14:47:34.133640Z",
"structure_string": "Zr2 Zn4\n1.0\n0.000000 3.708368 3.708368\n3.708368 0.000000 3.708368\n3.708368 3.708368 0.000000\nZr Zn\n2 4\ndirect\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Zr\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n",
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"volume": 101.99490321192484,
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"formula_full": "Zr2 Zn4",
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"updated_at": "2021-11-28T01:38:13.121000Z",
"spacegroup": 227
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{
"id": "mp-1203374",
"created_at": "2022-09-04T14:47:32.660536Z",
"structure_string": "Nd2 Al40 Cr4\n1.0\n0.000000 7.381254 7.381254\n7.381254 0.000000 7.381254\n7.381254 7.381254 0.000000\nNd Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Nd\n0.862410 0.862410 0.137590 Al\n0.137590 0.137590 0.862410 Al\n0.862410 0.137590 0.862410 Al\n0.137590 0.862410 0.137590 Al\n0.137590 0.862410 0.862410 Al\n0.862410 0.137590 0.137590 Al\n0.387590 0.387590 0.112410 Al\n0.112410 0.112410 0.387590 Al\n0.387590 0.112410 0.387590 Al\n0.112410 0.387590 0.112410 Al\n0.112410 0.387590 0.387590 Al\n0.387590 0.112410 0.112410 Al\n0.570123 0.301070 0.301070 Al\n0.301070 0.570123 0.827737 Al\n0.301070 0.827737 0.570123 Al\n0.827737 0.301070 0.301070 Al\n0.301070 0.301070 0.570123 Al\n0.570123 0.827737 0.301070 Al\n0.827737 0.570123 0.301070 Al\n0.301070 0.301070 0.827737 Al\n0.301070 0.570123 0.301070 Al\n0.827737 0.301070 0.570123 Al\n0.570123 0.301070 0.827737 Al\n0.301070 0.827737 0.301070 Al\n0.679877 0.948930 0.948930 Al\n0.948930 0.679877 0.422263 Al\n0.948930 0.422263 0.679877 Al\n0.422263 0.948930 0.948930 Al\n0.948930 0.948930 0.679877 Al\n0.679877 0.422263 0.948930 Al\n0.422263 0.679877 0.948930 Al\n0.948930 0.948930 0.422263 Al\n0.948930 0.679877 0.948930 Al\n0.422263 0.948930 0.679877 Al\n0.679877 0.948930 0.422263 Al\n0.948930 0.422263 0.948930 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.125000 0.625000 0.625000 Cr\n0.625000 0.125000 0.625000 Cr\n0.625000 0.625000 0.125000 Cr\n0.625000 0.625000 0.625000 Cr\n",
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"volume": 804.3044037805524,
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"formula_full": "Nd2 Al40 Cr4",
"formula_reduced": "Nd(Al10Cr)2",
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"energy": -194.81859433,
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"spacegroup": 227
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{
"id": "mp-752679",
"created_at": "2022-09-04T14:47:32.372828Z",
"structure_string": "Ca2 Gd4 O8\n1.0\n0.000000 4.894817 4.894817\n4.894817 0.000000 4.894817\n4.894817 4.894817 0.000000\nCa Gd O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Ca\n0.125000 0.625000 0.125000 Gd\n0.625000 0.125000 0.125000 Gd\n0.125000 0.125000 0.125000 Gd\n0.125000 0.125000 0.625000 Gd\n0.886900 0.886900 0.886900 O\n0.363100 0.363100 0.910699 O\n0.339301 0.886900 0.886900 O\n0.886900 0.339301 0.886900 O\n0.363100 0.363100 0.363100 O\n0.886900 0.886900 0.339301 O\n0.910699 0.363100 0.363100 O\n0.363100 0.910699 0.363100 O\n",
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{
"id": "mp-1210644",
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"structure_string": "Nd2 Hf2 O28\n1.0\n-5.388277 -5.388277 0.000000\n-5.388277 0.000000 -5.388277\n0.000000 -5.388277 -5.388277\nNd Hf O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Nd\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Hf\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.517004 0.517004 0.180902 O\n0.785091 0.180902 0.517004 O\n0.180902 0.785091 0.517004 O\n0.517004 0.180902 0.517004 O\n0.964909 0.232996 0.569098 O\n0.232996 0.232996 0.569098 O\n0.517004 0.517004 0.785091 O\n0.180902 0.517004 0.785091 O\n0.232996 0.569098 0.232996 O\n0.964909 0.569098 0.232996 O\n0.785091 0.517004 0.180902 O\n0.232996 0.964909 0.232996 O\n0.569098 0.964909 0.232996 O\n0.517004 0.785091 0.517004 O\n0.569098 0.232996 0.964909 O\n0.232996 0.232996 0.964909 O\n0.180902 0.517004 0.517004 O\n0.517004 0.180902 0.785091 O\n0.785091 0.517004 0.517004 O\n0.517004 0.785091 0.180902 O\n0.232996 0.569098 0.964909 O\n0.569098 0.232996 0.232996 O\n0.232996 0.964909 0.569098 O\n0.964909 0.232996 0.232996 O\n",
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{
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"structure_string": "Li2 Zn2\n1.0\n0.000000 3.087289 3.087289\n3.087289 0.000000 3.087289\n3.087289 3.087289 0.000000\nLi Zn\n2 2\ndirect\n0.250000 0.250000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n",
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{
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"structure_string": "Al4 Zn2 S8\n1.0\n0.000000 5.044119 5.044119\n5.044119 0.000000 5.044119\n5.044119 5.044119 0.000000\nAl Zn S\n4 2 8\ndirect\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n0.750000 0.750000 0.750000 Zn\n0.500000 0.500000 0.500000 Zn\n0.345734 0.884755 0.884755 S\n0.365245 0.365245 0.365245 S\n0.884755 0.884755 0.884755 S\n0.904266 0.365245 0.365245 S\n0.365245 0.904266 0.365245 S\n0.365245 0.365245 0.904266 S\n0.884755 0.345734 0.884755 S\n0.884755 0.884755 0.345734 S\n",
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{
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"structure_string": "Cr4 Cu2 Te8\n1.0\n0.000000 5.598218 5.598218\n5.598218 0.000000 5.598218\n5.598218 5.598218 0.000000\nCr Cu Te\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.125000 0.125000 Cr\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n0.367864 0.896408 0.367864 Te\n0.882136 0.882136 0.353592 Te\n0.353592 0.882136 0.882136 Te\n0.882136 0.882136 0.882136 Te\n0.896408 0.367864 0.367864 Te\n0.367864 0.367864 0.367864 Te\n0.367864 0.367864 0.896408 Te\n0.882136 0.353592 0.882136 Te\n",
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"is_magnetic": true,
"total_magnetization": 10.475005,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.696000Z",
"spacegroup": 227
},
{
"id": "mp-22354",
"created_at": "2022-09-04T14:47:29.295002Z",
"structure_string": "Mn4 Tl4 O14\n1.0\n0.000000 5.045663 5.045663\n5.045663 0.000000 5.045663\n5.045663 5.045663 0.000000\nMn Tl O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.625000 Mn\n0.125000 0.125000 0.625000 Tl\n0.125000 0.625000 0.125000 Tl\n0.625000 0.125000 0.125000 Tl\n0.125000 0.125000 0.125000 Tl\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n0.548689 0.951311 0.548689 O\n0.298689 0.701311 0.298689 O\n0.548689 0.548689 0.951311 O\n0.951311 0.548689 0.548689 O\n0.548689 0.951311 0.951311 O\n0.951311 0.951311 0.548689 O\n0.951311 0.548689 0.951311 O\n0.701311 0.298689 0.298689 O\n0.298689 0.701311 0.701311 O\n0.701311 0.298689 0.701311 O\n0.298689 0.298689 0.701311 O\n0.701311 0.701311 0.298689 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"Tl",
"O"
],
"chemical_system": "Mn-O-Tl",
"density": 8.152200441847617,
"density_atomic": 0.08563236988541074,
"volume": 256.91219371178653,
"volume_molar": 7.03255178860348,
"formula_full": "Mn4 Tl4 O14",
"formula_reduced": "Mn2Tl2O7",
"formula_anonymous": "A2B2C7",
"energy": -148.2518869,
"energy_per_atom": -6.738722131818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.9618869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0007953,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:08.154000Z",
"spacegroup": 227
}
]
}