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{
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{
"id": "mp-1405146",
"created_at": "2022-09-04T14:47:28.486699Z",
"structure_string": "Ca2 Fe4 O8\n1.0\n0.000000 4.451365 4.451365\n4.451365 0.000000 4.451365\n4.451365 4.451365 0.000000\nCa Fe O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.625000 Fe\n0.125000 0.625000 0.625000 Fe\n0.857504 0.427488 0.857504 O\n0.857504 0.857504 0.857504 O\n0.427488 0.857504 0.857504 O\n0.392496 0.392496 0.822512 O\n0.822512 0.392496 0.392496 O\n0.392496 0.392496 0.392496 O\n0.857504 0.857504 0.427488 O\n0.392496 0.822512 0.392496 O\n",
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{
"id": "mp-1208645",
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"structure_string": "Sr4 Zn4 Cl8\n1.0\n9.204567 0.000000 0.000000\n0.000000 9.204567 0.000000\n-4.602284 -4.602284 6.531614\nSr Zn Cl\n4 4 8\ndirect\n0.625000 0.875000 0.250000 Sr\n0.625000 0.375000 0.250000 Sr\n0.625000 0.375000 0.750000 Sr\n0.125000 0.375000 0.750000 Sr\n0.125000 0.375000 0.250000 Zn\n0.125000 0.875000 0.250000 Zn\n0.125000 0.875000 0.750000 Zn\n0.625000 0.875000 0.750000 Zn\n0.449230 0.150458 0.301416 Cl\n0.852186 0.150958 0.301416 Cl\n0.400958 0.199230 0.801416 Cl\n0.800770 0.599542 0.198584 Cl\n0.400458 0.602186 0.801416 Cl\n0.397814 0.599042 0.198584 Cl\n0.849042 0.550770 0.698584 Cl\n0.849542 0.147814 0.698584 Cl\n",
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"volume": 553.3848150060064,
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"formula_full": "Sr4 Zn4 Cl8",
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"spacegroup": 227
},
{
"id": "mp-1213934",
"created_at": "2022-09-04T14:47:28.768735Z",
"structure_string": "Ce8 Pt2\n1.0\n-5.501706 -5.501706 0.000000\n-5.501706 0.000000 -5.501706\n0.000000 -5.501706 -5.501706\nCe Pt\n8 2\ndirect\n0.608539 0.608539 0.608539 Ce\n0.174384 0.608539 0.608539 Ce\n0.608539 0.174384 0.608539 Ce\n0.575616 0.141461 0.141461 Ce\n0.141461 0.141461 0.141461 Ce\n0.608539 0.608539 0.174384 Ce\n0.141461 0.575616 0.141461 Ce\n0.141461 0.141461 0.575616 Ce\n0.000000 0.000000 0.000000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"density": 7.533885598551155,
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"volume": 333.0597350543185,
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"formula_full": "Ce8 Pt2",
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{
"id": "mp-643271",
"created_at": "2022-09-04T14:47:29.080952Z",
"structure_string": "Gd2 Al40 Cr4\n1.0\n0.000000 7.223379 7.223379\n7.223379 0.000000 7.223379\n7.223379 7.223379 0.000000\nGd Al Cr\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Gd\n0.750000 0.750000 0.750000 Gd\n0.568153 0.298793 0.298793 Al\n0.298793 0.568153 0.834261 Al\n0.298793 0.834261 0.568153 Al\n0.834261 0.298793 0.298793 Al\n0.298793 0.298793 0.568153 Al\n0.568153 0.834261 0.298793 Al\n0.834261 0.568153 0.298793 Al\n0.298793 0.298793 0.834261 Al\n0.298793 0.568153 0.298793 Al\n0.834261 0.298793 0.568153 Al\n0.568153 0.298793 0.834261 Al\n0.298793 0.834261 0.298793 Al\n0.681847 0.951207 0.951207 Al\n0.951207 0.681847 0.415739 Al\n0.951207 0.415739 0.681847 Al\n0.415739 0.951207 0.951207 Al\n0.951207 0.951207 0.681847 Al\n0.681847 0.415739 0.951207 Al\n0.415739 0.681847 0.951207 Al\n0.951207 0.951207 0.415739 Al\n0.951207 0.681847 0.951207 Al\n0.415739 0.951207 0.681847 Al\n0.681847 0.951207 0.415739 Al\n0.951207 0.415739 0.951207 Al\n0.863282 0.863282 0.136718 Al\n0.136718 0.136718 0.863282 Al\n0.863282 0.136718 0.863282 Al\n0.136718 0.863282 0.136718 Al\n0.136718 0.863282 0.863282 Al\n0.863282 0.136718 0.136718 Al\n0.386718 0.386718 0.113282 Al\n0.113282 0.113282 0.386718 Al\n0.386718 0.113282 0.386718 Al\n0.113282 0.386718 0.113282 Al\n0.113282 0.386718 0.386718 Al\n0.386718 0.113282 0.113282 Al\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\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n",
"nsites": 46,
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"elements": [
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"chemical_system": "Al-Cr-Gd",
"density": 3.528511425094402,
"density_atomic": 0.061024837169581604,
"volume": 753.7914418709687,
"volume_molar": 9.86834384050072,
"formula_full": "Gd2 Al40 Cr4",
"formula_reduced": "Gd(Al10Cr)2",
"formula_anonymous": "AB2C20",
"energy": -213.39163083,
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"updated_at": "2021-11-28T01:38:05.597000Z",
"spacegroup": 227
},
{
"id": "mp-1197565",
"created_at": "2022-09-04T14:47:29.121185Z",
"structure_string": "Ce2 Cd40 Pd4\n1.0\n0.000000 8.007327 8.007327\n8.007327 0.000000 8.007327\n8.007327 8.007327 0.000000\nCe Cd Pd\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Ce\n0.750000 0.750000 0.750000 Ce\n0.568391 0.302213 0.302213 Cd\n0.302213 0.568391 0.827183 Cd\n0.302213 0.827183 0.568391 Cd\n0.827183 0.302213 0.302213 Cd\n0.302213 0.302213 0.568391 Cd\n0.568391 0.827183 0.302213 Cd\n0.827183 0.568391 0.302213 Cd\n0.302213 0.302213 0.827183 Cd\n0.302213 0.568391 0.302213 Cd\n0.827183 0.302213 0.568391 Cd\n0.568391 0.302213 0.827183 Cd\n0.302213 0.827183 0.302213 Cd\n0.681609 0.947787 0.947787 Cd\n0.947787 0.681609 0.422817 Cd\n0.947787 0.422817 0.681609 Cd\n0.422817 0.947787 0.947787 Cd\n0.947787 0.947787 0.681609 Cd\n0.681609 0.422817 0.947787 Cd\n0.422817 0.681609 0.947787 Cd\n0.947787 0.947787 0.422817 Cd\n0.947787 0.681609 0.947787 Cd\n0.422817 0.947787 0.681609 Cd\n0.681609 0.947787 0.422817 Cd\n0.947787 0.422817 0.947787 Cd\n0.862099 0.862099 0.137901 Cd\n0.137901 0.137901 0.862099 Cd\n0.862099 0.137901 0.862099 Cd\n0.137901 0.862099 0.137901 Cd\n0.137901 0.862099 0.862099 Cd\n0.862099 0.137901 0.137901 Cd\n0.387901 0.387901 0.112099 Cd\n0.112099 0.112099 0.387901 Cd\n0.387901 0.112099 0.387901 Cd\n0.112099 0.387901 0.112099 Cd\n0.112099 0.387901 0.387901 Cd\n0.387901 0.112099 0.112099 Cd\n0.125000 0.625000 0.625000 Cd\n0.625000 0.125000 0.625000 Cd\n0.625000 0.625000 0.125000 Cd\n0.625000 0.625000 0.625000 Cd\n0.625000 0.125000 0.125000 Pd\n0.125000 0.625000 0.125000 Pd\n0.125000 0.125000 0.625000 Pd\n0.125000 0.125000 0.125000 Pd\n",
"nsites": 46,
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"volume": 1026.816145663291,
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"formula_full": "Ce2 Cd40 Pd4",
"formula_reduced": "Ce(Cd10Pd)2",
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"updated_at": "2021-11-28T01:38:07.968000Z",
"spacegroup": 227
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{
"id": "mp-1212928",
"created_at": "2022-09-04T14:47:29.141913Z",
"structure_string": "Er8 Al2\n1.0\n0.000000 5.523709 5.523709\n5.523709 0.000000 5.523709\n5.523709 5.523709 0.000000\nEr Al\n8 2\ndirect\n0.394475 0.394475 0.394475 Er\n0.394475 0.394475 0.816575 Er\n0.394475 0.816575 0.394475 Er\n0.855525 0.855525 0.433425 Er\n0.855525 0.855525 0.855525 Er\n0.816575 0.394475 0.394475 Er\n0.855525 0.433425 0.855525 Er\n0.433425 0.855525 0.855525 Er\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 Al\n",
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"density": 6.857675136399425,
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"volume": 337.0717600049218,
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"formula_full": "Er8 Al2",
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{
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"structure_string": "Hf2 Cr4\n1.0\n0.000000 3.547373 3.547373\n3.547373 0.000000 3.547373\n3.547373 3.547373 0.000000\nHf Cr\n2 4\ndirect\n0.500000 0.500000 0.500000 Hf\n0.750000 0.750000 0.750000 Hf\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.125000 0.125000 0.625000 Cr\n",
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{
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"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",
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{
"id": "mp-22625",
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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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"volume": 350.8968055662889,
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{
"id": "mp-4842",
"created_at": "2022-09-04T14:47:30.494293Z",
"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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{
"id": "mp-1934",
"created_at": "2022-09-04T14:47:56.302435Z",
"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",
"nsites": 4,
"nelements": 2,
"elements": [
"Li",
"Zn"
],
"chemical_system": "Li-Zn",
"density": 4.082778097815391,
"density_atomic": 0.06796700595822003,
"volume": 58.85208482567025,
"volume_molar": 8.860388470991156,
"formula_full": "Li2 Zn2",
"formula_reduced": "LiZn",
"formula_anonymous": "AB",
"energy": -7.21203075,
"energy_per_atom": -1.8030076875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.21203075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00046,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.433000Z",
"spacegroup": 227
},
{
"id": "mp-1210644",
"created_at": "2022-09-04T14:47:31.490435Z",
"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",
"nsites": 32,
"nelements": 3,
"elements": [
"Nd",
"Hf",
"O"
],
"chemical_system": "Hf-Nd-O",
"density": 5.80319517629123,
"density_atomic": 0.10227517735530264,
"volume": 312.8813933886657,
"volume_molar": 5.88817435053587,
"formula_full": "Nd2 Hf2 O28",
"formula_reduced": "NdHfO14",
"formula_anonymous": "ABC14",
"energy": -186.89957477,
"energy_per_atom": -5.8406117115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.66357477,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0375459,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.722000Z",
"spacegroup": 227
}
]
}