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{
"id": "mp-867501",
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"structure_string": "Sc16 Ni8\n1.0\n0.000000 6.045720 6.045720\n6.045720 0.000000 6.045720\n6.045720 6.045720 0.000000\nSc Ni\n16 8\ndirect\n0.125000 0.125000 0.125000 Sc\n0.125000 0.125000 0.625000 Sc\n0.625000 0.125000 0.125000 Sc\n0.125000 0.625000 0.125000 Sc\n0.935641 0.564359 0.564359 Sc\n0.564359 0.935641 0.935641 Sc\n0.564359 0.935641 0.564359 Sc\n0.564359 0.564359 0.935641 Sc\n0.935641 0.564359 0.935641 Sc\n0.935641 0.935641 0.564359 Sc\n0.685641 0.314359 0.685641 Sc\n0.314359 0.685641 0.314359 Sc\n0.314359 0.685641 0.685641 Sc\n0.685641 0.685641 0.314359 Sc\n0.685641 0.314359 0.314359 Sc\n0.314359 0.314359 0.685641 Sc\n0.337029 0.337029 0.337029 Ni\n0.337029 0.337029 0.988914 Ni\n0.988914 0.337029 0.337029 Ni\n0.337029 0.988914 0.337029 Ni\n0.912971 0.912971 0.912971 Ni\n0.912971 0.912971 0.261086 Ni\n0.912971 0.261086 0.912971 Ni\n0.261086 0.912971 0.912971 Ni\n",
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{
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"structure_string": "In4 Fe2 S8\n1.0\n0.000000 5.338466 5.338466\n5.338466 0.000000 5.338466\n5.338466 5.338466 0.000000\nIn Fe S\n4 2 8\ndirect\n0.125000 0.625000 0.625000 In\n0.625000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Fe\n0.873772 0.873772 0.873772 S\n0.871316 0.376228 0.376228 S\n0.376228 0.376228 0.871316 S\n0.376228 0.871316 0.376228 S\n0.873772 0.873772 0.378684 S\n0.873772 0.378684 0.873772 S\n0.376228 0.376228 0.376228 S\n0.378684 0.873772 0.873772 S\n",
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"volume": 304.2842258054988,
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"formula_full": "In4 Fe2 S8",
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"spacegroup": 227
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{
"id": "mp-607",
"created_at": "2022-09-04T14:41:26.284244Z",
"structure_string": "Ce2 Ru4\n1.0\n0.000000 3.789407 3.789407\n3.789407 0.000000 3.789407\n3.789407 3.789407 0.000000\nCe Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
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"volume": 108.82877852828122,
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"formula_full": "Ce2 Ru4",
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{
"id": "mp-12817",
"created_at": "2022-09-04T14:41:26.025478Z",
"structure_string": "Tb2 Zn40 Fe4\n1.0\n0.000000 7.037696 7.037696\n7.037696 0.000000 7.037696\n7.037696 7.037696 0.000000\nTb Zn Fe\n2 40 4\ndirect\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n0.625000 0.625000 0.625000 Zn\n0.125000 0.625000 0.625000 Zn\n0.298101 0.569074 0.834724 Zn\n0.951899 0.951899 0.680926 Zn\n0.680926 0.415276 0.951899 Zn\n0.951899 0.415276 0.951899 Zn\n0.415276 0.951899 0.680926 Zn\n0.415276 0.951899 0.951899 Zn\n0.680926 0.951899 0.951899 Zn\n0.834724 0.569074 0.298101 Zn\n0.298101 0.569074 0.298101 Zn\n0.569074 0.298101 0.834724 Zn\n0.298101 0.298101 0.834724 Zn\n0.569074 0.834724 0.298101 Zn\n0.834724 0.298101 0.569074 Zn\n0.298101 0.298101 0.569074 Zn\n0.298101 0.834724 0.298101 Zn\n0.680926 0.951899 0.415276 Zn\n0.951899 0.951899 0.415276 Zn\n0.951899 0.415276 0.680926 Zn\n0.951899 0.680926 0.415276 Zn\n0.415276 0.680926 0.951899 Zn\n0.951899 0.680926 0.951899 Zn\n0.834724 0.298101 0.298101 Zn\n0.569074 0.298101 0.298101 Zn\n0.298101 0.834724 0.569074 Zn\n0.864381 0.864381 0.135619 Zn\n0.114381 0.385619 0.385619 Zn\n0.385619 0.114381 0.114381 Zn\n0.114381 0.114381 0.385619 Zn\n0.114381 0.385619 0.114381 Zn\n0.385619 0.114381 0.385619 Zn\n0.135619 0.864381 0.135619 Zn\n0.135619 0.864381 0.864381 Zn\n0.864381 0.135619 0.135619 Zn\n0.864381 0.135619 0.864381 Zn\n0.385619 0.385619 0.114381 Zn\n0.135619 0.135619 0.864381 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n",
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"density_atomic": 0.06598364862854579,
"volume": 697.1424126446308,
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"formula_full": "Tb2 Zn40 Fe4",
"formula_reduced": "Tb(Zn10Fe)2",
"formula_anonymous": "AB2C20",
"energy": -99.71427718,
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"updated_at": "2021-11-28T01:35:21.980000Z",
"spacegroup": 227
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{
"id": "mp-4974",
"created_at": "2022-09-04T14:41:26.195738Z",
"structure_string": "La4 Zr4 O14\n1.0\n0.000000 5.446156 5.446156\n5.446156 0.000000 5.446156\n5.446156 5.446156 0.000000\nLa Zr O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 La\n0.625000 0.125000 0.625000 La\n0.125000 0.625000 0.625000 La\n0.625000 0.625000 0.625000 La\n0.125000 0.125000 0.625000 Zr\n0.125000 0.625000 0.125000 Zr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.125000 0.125000 Zr\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.042087 0.457913 0.042087 O\n0.792087 0.207913 0.792087 O\n0.042087 0.042087 0.457913 O\n0.457913 0.042087 0.042087 O\n0.042087 0.457913 0.457913 O\n0.457913 0.457913 0.042087 O\n0.457913 0.042087 0.457913 O\n0.207913 0.792087 0.792087 O\n0.792087 0.207913 0.207913 O\n0.207913 0.792087 0.207913 O\n0.792087 0.792087 0.207913 O\n0.207913 0.207913 0.792087 O\n",
"nsites": 22,
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"elements": [
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"formula_full": "La4 Zr4 O14",
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"updated_at": "2021-11-28T01:35:20.058000Z",
"spacegroup": 227
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{
"id": "mp-410",
"created_at": "2022-09-04T14:41:26.791080Z",
"structure_string": "Yb2 Pt4\n1.0\n0.000000 3.829995 3.829995\n3.829995 0.000000 3.829995\n3.829995 3.829995 0.000000\nYb Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Yb\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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"volume": 112.3633339335745,
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{
"id": "mp-1358",
"created_at": "2022-09-04T14:41:27.274287Z",
"structure_string": "Dy2 Ir4\n1.0\n0.000000 3.791292 3.791292\n3.791292 0.000000 3.791292\n3.791292 3.791292 0.000000\nDy Ir\n2 4\ndirect\n0.750000 0.750000 0.750000 Dy\n0.500000 0.500000 0.500000 Dy\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n",
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{
"id": "mp-1192282",
"created_at": "2022-09-04T14:41:27.499394Z",
"structure_string": "Zr12 Zn4 Cu8\n1.0\n0.000000 5.980928 5.980928\n5.980928 0.000000 5.980928\n5.980928 5.980928 0.000000\nZr Zn Cu\n12 4 8\ndirect\n0.802934 0.802934 0.197066 Zr\n0.197066 0.197066 0.802934 Zr\n0.802934 0.197066 0.802934 Zr\n0.197066 0.802934 0.197066 Zr\n0.197066 0.802934 0.802934 Zr\n0.802934 0.197066 0.197066 Zr\n0.447066 0.447066 0.052934 Zr\n0.052934 0.052934 0.447066 Zr\n0.447066 0.052934 0.447066 Zr\n0.052934 0.447066 0.052934 Zr\n0.052934 0.447066 0.447066 Zr\n0.447066 0.052934 0.052934 Zr\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\n0.745267 0.418244 0.418244 Cu\n0.418244 0.745267 0.418244 Cu\n0.418244 0.418244 0.745267 Cu\n0.418244 0.418244 0.418244 Cu\n0.504733 0.831756 0.831756 Cu\n0.831756 0.504733 0.831756 Cu\n0.831756 0.831756 0.504733 Cu\n0.831756 0.831756 0.831756 Cu\n",
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{
"id": "mp-647533",
"created_at": "2022-09-04T14:41:27.498102Z",
"structure_string": "Sb8 O20\n1.0\n0.000000 5.546935 5.546935\n5.546935 0.000000 5.546935\n5.546935 5.546935 0.000000\nSb O\n8 20\ndirect\n0.880090 0.880090 0.359729 Sb\n0.369910 0.890271 0.369910 Sb\n0.359729 0.880090 0.880090 Sb\n0.880090 0.880090 0.880090 Sb\n0.369910 0.369910 0.890271 Sb\n0.880090 0.359729 0.880090 Sb\n0.890271 0.369910 0.369910 Sb\n0.369910 0.369910 0.369910 Sb\n0.315148 0.315148 0.684852 O\n0.125000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.565148 0.934852 0.934852 O\n0.315148 0.684852 0.684852 O\n0.684852 0.684852 0.315148 O\n0.315148 0.684852 0.315148 O\n0.625000 0.125000 0.125000 O\n0.125000 0.625000 0.125000 O\n0.684852 0.315148 0.315148 O\n0.565148 0.934852 0.565148 O\n0.934852 0.565148 0.565148 O\n0.125000 0.625000 0.625000 O\n0.125000 0.125000 0.125000 O\n0.934852 0.565148 0.934852 O\n0.934852 0.934852 0.565148 O\n0.565148 0.565148 0.934852 O\n0.684852 0.315148 0.684852 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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{
"id": "mp-20499",
"created_at": "2022-09-04T14:41:28.015430Z",
"structure_string": "Sc4 Fe2 S8\n1.0\n0.000000 5.253179 5.253179\n5.253179 0.000000 5.253179\n5.253179 5.253179 0.000000\nSc Fe S\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Sc\n0.625000 0.125000 0.125000 Sc\n0.125000 0.125000 0.625000 Sc\n0.125000 0.625000 0.125000 Sc\n0.750000 0.750000 0.750000 Fe\n0.500000 0.500000 0.500000 Fe\n0.878546 0.364363 0.878546 S\n0.371454 0.371454 0.885637 S\n0.371454 0.371454 0.371454 S\n0.885637 0.371454 0.371454 S\n0.878546 0.878546 0.878546 S\n0.364363 0.878546 0.878546 S\n0.371454 0.885637 0.371454 S\n0.878546 0.878546 0.364363 S\n",
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{
"id": "mp-756442",
"created_at": "2022-09-04T14:41:30.199619Z",
"structure_string": "Mg2 Co4 O8\n1.0\n0.000000 4.081961 4.081961\n4.081961 0.000000 4.081961\n4.081961 4.081961 0.000000\nMg Co O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.889267 0.889267 0.889267 O\n0.917802 0.360733 0.360733 O\n0.360733 0.917802 0.360733 O\n0.360733 0.360733 0.917802 O\n0.889267 0.332198 0.889267 O\n0.889267 0.889267 0.332198 O\n0.332198 0.889267 0.889267 O\n0.360733 0.360733 0.360733 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Co",
"O"
],
"chemical_system": "Co-Mg-O",
"density": 5.033451492774075,
"density_atomic": 0.10291803527783194,
"volume": 136.0305796958362,
"volume_molar": 5.851394989948026,
"formula_full": "Mg2 Co4 O8",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -97.0742944,
"energy_per_atom": -6.933878171428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.0262944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001613,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.917000Z",
"spacegroup": 227
},
{
"id": "mp-5302",
"created_at": "2022-09-04T14:41:28.483695Z",
"structure_string": "Gd4 Ti4 O14\n1.0\n0.000000 5.128882 5.128882\n5.128882 0.000000 5.128882\n5.128882 5.128882 0.000000\nGd Ti O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Gd\n0.625000 0.125000 0.625000 Gd\n0.125000 0.625000 0.625000 Gd\n0.625000 0.625000 0.625000 Gd\n0.125000 0.125000 0.625000 Ti\n0.125000 0.625000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.125000 0.125000 Ti\n0.750000 0.750000 0.750000 O\n0.500000 0.500000 0.500000 O\n0.047163 0.452837 0.047163 O\n0.797163 0.202837 0.797163 O\n0.047163 0.047163 0.452837 O\n0.452837 0.047163 0.047163 O\n0.047163 0.452837 0.452837 O\n0.452837 0.452837 0.047163 O\n0.452837 0.047163 0.452837 O\n0.202837 0.797163 0.797163 O\n0.797163 0.202837 0.202837 O\n0.202837 0.797163 0.202837 O\n0.797163 0.797163 0.202837 O\n0.202837 0.202837 0.797163 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Gd",
"Ti",
"O"
],
"chemical_system": "Gd-O-Ti",
"density": 6.4275079969684406,
"density_atomic": 0.08153133677522931,
"volume": 269.8348987046659,
"volume_molar": 7.386289736181089,
"formula_full": "Gd4 Ti4 O14",
"formula_reduced": "Gd2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -239.23049328,
"energy_per_atom": -10.87411333090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.61249328,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.242000Z",
"spacegroup": 227
}
]
}