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{
"id": "mp-569364",
"created_at": "2022-09-04T14:44:41.406185Z",
"structure_string": "Be44 Re2\n1.0\n0.000000 5.749015 5.749015\n5.749015 0.000000 5.749015\n5.749015 5.749015 0.000000\nBe Re\n44 2\ndirect\n0.114594 0.385406 0.385406 Be\n0.681402 0.949417 0.949417 Be\n0.949417 0.681402 0.949417 Be\n0.830236 0.568598 0.300583 Be\n0.625000 0.125000 0.125000 Be\n0.864594 0.135406 0.864594 Be\n0.135406 0.135406 0.864594 Be\n0.568598 0.300583 0.300583 Be\n0.135406 0.864594 0.135406 Be\n0.625000 0.125000 0.625000 Be\n0.949417 0.949417 0.419764 Be\n0.681402 0.419764 0.949417 Be\n0.114594 0.114594 0.385406 Be\n0.568598 0.300583 0.830236 Be\n0.385406 0.114594 0.114594 Be\n0.419764 0.681402 0.949417 Be\n0.949417 0.949417 0.681402 Be\n0.864594 0.864594 0.135406 Be\n0.568598 0.830236 0.300583 Be\n0.300583 0.300583 0.830236 Be\n0.300583 0.568598 0.300583 Be\n0.125000 0.125000 0.125000 Be\n0.681402 0.949417 0.419764 Be\n0.949417 0.419764 0.681402 Be\n0.300583 0.830236 0.300583 Be\n0.125000 0.625000 0.625000 Be\n0.300583 0.830236 0.568598 Be\n0.135406 0.864594 0.864594 Be\n0.419764 0.949417 0.949417 Be\n0.385406 0.385406 0.114594 Be\n0.625000 0.625000 0.625000 Be\n0.864594 0.135406 0.135406 Be\n0.830236 0.300583 0.300583 Be\n0.300583 0.568598 0.830236 Be\n0.949417 0.681402 0.419764 Be\n0.419764 0.949417 0.681402 Be\n0.300583 0.300583 0.568598 Be\n0.125000 0.125000 0.625000 Be\n0.830236 0.300583 0.568598 Be\n0.114594 0.385406 0.114594 Be\n0.949417 0.419764 0.949417 Be\n0.125000 0.625000 0.125000 Be\n0.385406 0.114594 0.385406 Be\n0.625000 0.625000 0.125000 Be\n0.750000 0.750000 0.750000 Re\n0.500000 0.500000 0.500000 Re\n",
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{
"id": "mp-1199869",
"created_at": "2022-09-04T14:44:41.574475Z",
"structure_string": "U2 Zn40 Ru4\n1.0\n0.000000 7.120416 7.120416\n7.120416 0.000000 7.120416\n7.120416 7.120416 0.000000\nU Zn Ru\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.863515 0.863515 0.136485 Zn\n0.136485 0.136485 0.863515 Zn\n0.863515 0.136485 0.863515 Zn\n0.136485 0.863515 0.136485 Zn\n0.136485 0.863515 0.863515 Zn\n0.863515 0.136485 0.136485 Zn\n0.386485 0.386485 0.113515 Zn\n0.113515 0.113515 0.386485 Zn\n0.386485 0.113515 0.386485 Zn\n0.113515 0.386485 0.113515 Zn\n0.113515 0.386485 0.386485 Zn\n0.386485 0.113515 0.113515 Zn\n0.568529 0.300518 0.300518 Zn\n0.300518 0.568529 0.830436 Zn\n0.300518 0.830436 0.568529 Zn\n0.830436 0.300518 0.300518 Zn\n0.300518 0.300518 0.568529 Zn\n0.568529 0.830436 0.300518 Zn\n0.830436 0.568529 0.300518 Zn\n0.300518 0.300518 0.830436 Zn\n0.300518 0.568529 0.300518 Zn\n0.830436 0.300518 0.568529 Zn\n0.568529 0.300518 0.830436 Zn\n0.300518 0.830436 0.300518 Zn\n0.681471 0.949482 0.949482 Zn\n0.949482 0.681471 0.419564 Zn\n0.949482 0.419564 0.681471 Zn\n0.419564 0.949482 0.949482 Zn\n0.949482 0.949482 0.681471 Zn\n0.681471 0.419564 0.949482 Zn\n0.419564 0.681471 0.949482 Zn\n0.949482 0.949482 0.419564 Zn\n0.949482 0.681471 0.949482 Zn\n0.419564 0.949482 0.681471 Zn\n0.681471 0.949482 0.419564 Zn\n0.949482 0.419564 0.949482 Zn\n0.625000 0.125000 0.125000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.625000 Ru\n0.125000 0.125000 0.125000 Ru\n",
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"formula_full": "U2 Zn40 Ru4",
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{
"id": "mp-1193097",
"created_at": "2022-09-04T14:44:42.721840Z",
"structure_string": "Zr16 Fe8 N4\n1.0\n0.000000 6.103196 6.103196\n6.103196 0.000000 6.103196\n6.103196 6.103196 0.000000\nZr Fe N\n16 8 4\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.814695 0.814695 0.185305 Zr\n0.185305 0.185305 0.814695 Zr\n0.814695 0.185305 0.814695 Zr\n0.185305 0.814695 0.185305 Zr\n0.185305 0.814695 0.814695 Zr\n0.814695 0.185305 0.185305 Zr\n0.435305 0.435305 0.064695 Zr\n0.064695 0.064695 0.435305 Zr\n0.435305 0.064695 0.435305 Zr\n0.064695 0.435305 0.064695 Zr\n0.064695 0.435305 0.435305 Zr\n0.435305 0.064695 0.064695 Zr\n0.752463 0.415846 0.415846 Fe\n0.415846 0.752463 0.415846 Fe\n0.415846 0.415846 0.752463 Fe\n0.415846 0.415846 0.415846 Fe\n0.497537 0.834154 0.834154 Fe\n0.834154 0.497537 0.834154 Fe\n0.834154 0.834154 0.497537 Fe\n0.834154 0.834154 0.834154 Fe\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
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"elements": [
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"density": 7.166848483275355,
"density_atomic": 0.06158232536023109,
"volume": 454.67591287291606,
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"formula_full": "Zr16 Fe8 N4",
"formula_reduced": "Zr4Fe2N",
"formula_anonymous": "AB2C4",
"energy": -256.53344603,
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"updated_at": "2021-11-28T01:36:43.739000Z",
"spacegroup": 227
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{
"id": "mp-756646",
"created_at": "2022-09-04T14:44:42.500567Z",
"structure_string": "Sr2 Lu4 O8\n1.0\n0.000000 4.818341 4.818341\n4.818341 0.000000 4.818341\n4.818341 4.818341 0.000000\nSr Lu O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 Sr\n0.125000 0.125000 0.625000 Lu\n0.125000 0.625000 0.125000 Lu\n0.125000 0.125000 0.125000 Lu\n0.625000 0.125000 0.125000 Lu\n0.320130 0.893290 0.893290 O\n0.356710 0.929870 0.356710 O\n0.356710 0.356710 0.356710 O\n0.893290 0.893290 0.320130 O\n0.356710 0.356710 0.929870 O\n0.893290 0.893290 0.893290 O\n0.893290 0.320130 0.893290 O\n0.929870 0.356710 0.356710 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Lu-O-Sr",
"density": 7.4451271768392955,
"density_atomic": 0.06257566060075437,
"volume": 223.72916027723448,
"volume_molar": 9.62377496647219,
"formula_full": "Sr2 Lu4 O8",
"formula_reduced": "SrLu2O4",
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"energy": -114.59422269999996,
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{
"id": "mp-504103",
"created_at": "2022-09-04T14:44:46.223821Z",
"structure_string": "Li2 W4 O8\n1.0\n0.000000 4.503155 4.503155\n4.503155 0.000000 4.503155\n4.503155 4.503155 0.000000\nLi W O\n2 4 8\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.125000 0.125000 0.125000 W\n0.125000 0.125000 0.625000 W\n0.125000 0.625000 0.125000 W\n0.625000 0.125000 0.125000 W\n0.911094 0.362969 0.362969 O\n0.362969 0.362969 0.362969 O\n0.338906 0.887031 0.887031 O\n0.887031 0.887031 0.338906 O\n0.887031 0.887031 0.887031 O\n0.887031 0.338906 0.887031 O\n0.362969 0.362969 0.911094 O\n0.362969 0.911094 0.362969 O\n",
"nsites": 14,
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"elements": [
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"density": 7.976005678772289,
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"volume": 182.63360132148483,
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"formula_full": "Li2 W4 O8",
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{
"id": "mp-1214244",
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"structure_string": "Ce8 Ni2\n1.0\n0.000000 5.120005 5.120005\n5.120005 0.000000 5.120005\n5.120005 5.120005 0.000000\nCe Ni\n8 2\ndirect\n0.392067 0.392067 0.392067 Ce\n0.392067 0.392067 0.823799 Ce\n0.392067 0.823799 0.392067 Ce\n0.857933 0.857933 0.426201 Ce\n0.857933 0.857933 0.857933 Ce\n0.823799 0.392067 0.392067 Ce\n0.857933 0.426201 0.857933 Ce\n0.426201 0.857933 0.857933 Ce\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
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"formula_full": "Ce8 Ni2",
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{
"id": "mp-9993",
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"structure_string": "Al4 Cd2 S8\n1.0\n0.000000 5.187325 5.187325\n5.187325 0.000000 5.187325\n5.187325 5.187325 0.000000\nAl Cd 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\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.330806 0.889731 0.889731 S\n0.360269 0.360269 0.360269 S\n0.889731 0.889731 0.889731 S\n0.919194 0.360269 0.360269 S\n0.360269 0.919194 0.360269 S\n0.360269 0.360269 0.919194 S\n0.889731 0.330806 0.889731 S\n0.889731 0.889731 0.330806 S\n",
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"formula_full": "Al4 Cd2 S8",
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{
"id": "mp-20075",
"created_at": "2022-09-04T14:44:47.516102Z",
"structure_string": "Tb2 Mn4\n1.0\n4.443636 0.000000 2.565535\n1.481212 4.189501 2.565535\n0.000000 0.000000 5.131069\nTb Mn\n2 4\ndirect\n0.125000 0.125000 0.125000 Tb\n0.875000 0.875000 0.875000 Tb\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n",
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{
"id": "mp-1104166",
"created_at": "2022-09-04T14:44:50.537578Z",
"structure_string": "Sc4 Cd2 Se8\n1.0\n0.000000 5.686845 5.686845\n5.686845 0.000000 5.686845\n5.686845 5.686845 0.000000\nSc Cd Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Sc\n0.625000 0.125000 0.625000 Sc\n0.625000 0.625000 0.125000 Sc\n0.625000 0.625000 0.625000 Sc\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.844050 0.385317 0.385317 Se\n0.385317 0.844050 0.385317 Se\n0.385317 0.385317 0.844050 Se\n0.385317 0.385317 0.385317 Se\n0.405950 0.864683 0.864683 Se\n0.864683 0.405950 0.864683 Se\n0.864683 0.864683 0.405950 Se\n0.864683 0.864683 0.864683 Se\n",
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{
"id": "mp-1003486",
"created_at": "2022-09-04T14:44:53.201812Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n0.000000 4.668484 4.668484\n4.668484 0.000000 4.668484\n4.668484 4.668484 0.000000\nCa Mn O\n4 4 8\ndirect\n0.125000 0.125000 0.125000 Ca\n0.125000 0.125000 0.625000 Ca\n0.125000 0.625000 0.125000 Ca\n0.625000 0.125000 0.125000 Ca\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\n0.378984 0.378984 0.378984 O\n0.863049 0.378984 0.378984 O\n0.378984 0.863049 0.378984 O\n0.378984 0.378984 0.863049 O\n0.386951 0.871016 0.871016 O\n0.871016 0.871016 0.871016 O\n0.871016 0.871016 0.386951 O\n0.871016 0.386951 0.871016 O\n",
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"formula_full": "Ca4 Mn4 O8",
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"updated_at": "2021-11-28T01:36:52.174000Z",
"spacegroup": 227
},
{
"id": "mp-18758",
"created_at": "2022-09-04T14:44:52.852580Z",
"structure_string": "Co4 Ge2 O8\n1.0\n0.000000 4.182089 4.182089\n4.182089 0.000000 4.182089\n4.182089 4.182089 0.000000\nCo Ge O\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.750000 0.750000 0.750000 Ge\n0.500000 0.500000 0.500000 Ge\n0.874154 0.377538 0.874154 O\n0.375846 0.375846 0.872462 O\n0.375846 0.375846 0.375846 O\n0.872462 0.375846 0.375846 O\n0.874154 0.874154 0.874154 O\n0.377538 0.874154 0.874154 O\n0.375846 0.872462 0.375846 O\n0.874154 0.874154 0.377538 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Ge",
"O"
],
"chemical_system": "Co-Ge-O",
"density": 5.777818300940607,
"density_atomic": 0.0957013859554615,
"volume": 146.2883725269712,
"volume_molar": 6.2926369350624105,
"formula_full": "Co4 Ge2 O8",
"formula_reduced": "Co2GeO4",
"formula_anonymous": "AB2C4",
"energy": -100.27423258,
"energy_per_atom": -7.162445184285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.22623258,
"band_gap": 0.5917999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9701393,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.105000Z",
"spacegroup": 227
},
{
"id": "mp-715",
"created_at": "2022-09-04T14:44:53.039166Z",
"structure_string": "Zr2 Ir4\n1.0\n0.000000 3.718669 3.718669\n3.718669 0.000000 3.718669\n3.718669 3.718669 0.000000\nZr Ir\n2 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.625000 0.125000 Ir\n",
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"nelements": 2,
"elements": [
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"Ir"
],
"chemical_system": "Ir-Zr",
"density": 15.359650468177957,
"density_atomic": 0.058338960246058856,
"volume": 102.8472220741256,
"volume_molar": 10.322674135089391,
"formula_full": "Zr2 Ir4",
"formula_reduced": "ZrIr2",
"formula_anonymous": "AB2",
"energy": -56.60807919,
"energy_per_atom": -9.434679865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -56.60807919,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 6.18e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:43.883000Z",
"spacegroup": 227
}
]
}