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{
"id": "mp-1570",
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{
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"formula_full": "Pr2 Al40 Cr4",
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{
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"structure_string": "Nb4 Fe2\n1.0\n0.000000 3.724181 3.724181\n3.724181 0.000000 3.724181\n3.724181 3.724181 0.000000\nNb Fe\n4 2\ndirect\n0.625000 0.625000 0.125000 Nb\n0.625000 0.125000 0.625000 Nb\n0.125000 0.625000 0.625000 Nb\n0.625000 0.625000 0.625000 Nb\n0.250000 0.250000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n",
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{
"id": "mp-1210993",
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"structure_string": "Li4 In8\n1.0\n0.000000 5.301658 5.301658\n5.301658 0.000000 5.301658\n5.301658 5.301658 0.000000\nLi In\n4 8\ndirect\n0.125000 0.125000 0.625000 Li\n0.125000 0.125000 0.125000 Li\n0.125000 0.625000 0.125000 Li\n0.625000 0.125000 0.125000 Li\n0.394667 0.394667 0.815998 In\n0.394667 0.394667 0.394667 In\n0.855333 0.434002 0.855333 In\n0.855333 0.855333 0.855333 In\n0.855333 0.855333 0.434002 In\n0.434002 0.855333 0.855333 In\n0.394667 0.815998 0.394667 In\n0.815998 0.394667 0.394667 In\n",
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{
"id": "mp-1191706",
"created_at": "2022-09-04T14:47:55.728408Z",
"structure_string": "Zr16 Ir8\n1.0\n0.000000 6.274506 6.274506\n6.274506 0.000000 6.274506\n6.274506 6.274506 0.000000\nZr Ir\n16 8\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\n0.812815 0.812815 0.187185 Zr\n0.187185 0.187185 0.812815 Zr\n0.812815 0.187185 0.812815 Zr\n0.187185 0.812815 0.187185 Zr\n0.187185 0.812815 0.812815 Zr\n0.812815 0.187185 0.187185 Zr\n0.437185 0.437185 0.062815 Zr\n0.062815 0.062815 0.437185 Zr\n0.437185 0.062815 0.437185 Zr\n0.062815 0.437185 0.062815 Zr\n0.062815 0.437185 0.437185 Zr\n0.437185 0.062815 0.062815 Zr\n0.793460 0.402180 0.402180 Ir\n0.402180 0.793460 0.402180 Ir\n0.402180 0.402180 0.793460 Ir\n0.402180 0.402180 0.402180 Ir\n0.456540 0.847820 0.847820 Ir\n0.847820 0.456540 0.847820 Ir\n0.847820 0.847820 0.456540 Ir\n0.847820 0.847820 0.847820 Ir\n",
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{
"id": "mp-1195553",
"created_at": "2022-09-04T14:47:55.909705Z",
"structure_string": "Zr2 Zn40 Fe4\n1.0\n0.000000 6.995506 6.995506\n6.995506 0.000000 6.995506\n6.995506 6.995506 0.000000\nZr Zn Fe\n2 40 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.568459 0.300714 0.300714 Zn\n0.300714 0.568459 0.830114 Zn\n0.300714 0.830114 0.568459 Zn\n0.830114 0.300714 0.300714 Zn\n0.300714 0.300714 0.568459 Zn\n0.568459 0.830114 0.300714 Zn\n0.830114 0.568459 0.300714 Zn\n0.300714 0.300714 0.830114 Zn\n0.300714 0.568459 0.300714 Zn\n0.830114 0.300714 0.568459 Zn\n0.568459 0.300714 0.830114 Zn\n0.300714 0.830114 0.300714 Zn\n0.681541 0.949286 0.949286 Zn\n0.949286 0.681541 0.419886 Zn\n0.949286 0.419886 0.681541 Zn\n0.419886 0.949286 0.949286 Zn\n0.949286 0.949286 0.681541 Zn\n0.681541 0.419886 0.949286 Zn\n0.419886 0.681541 0.949286 Zn\n0.949286 0.949286 0.419886 Zn\n0.949286 0.681541 0.949286 Zn\n0.419886 0.949286 0.681541 Zn\n0.681541 0.949286 0.419886 Zn\n0.949286 0.419886 0.949286 Zn\n0.863732 0.863732 0.136268 Zn\n0.136268 0.136268 0.863732 Zn\n0.863732 0.136268 0.863732 Zn\n0.136268 0.863732 0.136268 Zn\n0.136268 0.863732 0.863732 Zn\n0.863732 0.136268 0.136268 Zn\n0.386268 0.386268 0.113732 Zn\n0.113732 0.113732 0.386268 Zn\n0.386268 0.113732 0.386268 Zn\n0.113732 0.386268 0.113732 Zn\n0.113732 0.386268 0.386268 Zn\n0.386268 0.113732 0.113732 Zn\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\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.125000 0.125000 0.125000 Fe\n",
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{
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{
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{
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"id": "mp-769396",
"created_at": "2022-09-04T14:47:57.559974Z",
"structure_string": "Y4 Ge4 O14\n1.0\n0.000000 5.019310 5.019310\n5.019310 0.000000 5.019310\n5.019310 5.019310 0.000000\nY Ge O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Y\n0.125000 0.125000 0.625000 Y\n0.625000 0.125000 0.125000 Y\n0.125000 0.125000 0.125000 Y\n0.625000 0.625000 0.625000 Ge\n0.125000 0.625000 0.625000 Ge\n0.625000 0.625000 0.125000 Ge\n0.625000 0.125000 0.625000 Ge\n0.297814 0.702186 0.702186 O\n0.547814 0.952186 0.952186 O\n0.702186 0.702186 0.297814 O\n0.297814 0.297814 0.702186 O\n0.000000 0.000000 0.000000 O\n0.297814 0.702186 0.297814 O\n0.702186 0.297814 0.702186 O\n0.952186 0.547814 0.952186 O\n0.547814 0.547814 0.952186 O\n0.952186 0.952186 0.547814 O\n0.250000 0.250000 0.250000 O\n0.547814 0.952186 0.547814 O\n0.702186 0.297814 0.297814 O\n0.952186 0.547814 0.547814 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Y",
"Ge",
"O"
],
"chemical_system": "Ge-O-Y",
"density": 5.713387051377628,
"density_atomic": 0.08698825674562578,
"volume": 252.90770068347499,
"volume_molar": 6.922935330926522,
"formula_full": "Y4 Ge4 O14",
"formula_reduced": "Y2Ge2O7",
"formula_anonymous": "A2B2C7",
"energy": -180.27673672,
"energy_per_atom": -8.194397123636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.65873672,
"band_gap": 2.9452000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.158000Z",
"spacegroup": 227
}
]
}