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{
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"spacegroup": 194
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{
"id": "mp-1002188",
"created_at": "2022-09-04T14:42:11.966964Z",
"structure_string": "Tc1 B1\n1.0\n1.440194 -2.494490 0.000000\n1.440194 2.494490 0.000000\n0.000000 0.000000 2.945552\nTc B\n1 1\ndirect\n0.000000 0.000000 0.000000 Tc\n0.333333 0.666667 0.500000 B\n",
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{
"id": "mp-13026",
"created_at": "2022-09-04T14:41:03.468435Z",
"structure_string": "Yb4 Zn4 Pt4\n1.0\n4.182534 0.000000 0.000000\n0.000000 7.094089 0.000000\n0.000000 0.000000 7.926937\nYb Zn Pt\n4 4 4\ndirect\n0.750000 0.476230 0.813527 Yb\n0.250000 0.023770 0.313527 Yb\n0.750000 0.976230 0.686473 Yb\n0.250000 0.523770 0.186473 Yb\n0.250000 0.650024 0.572521 Zn\n0.250000 0.150024 0.927479 Zn\n0.750000 0.349976 0.427479 Zn\n0.750000 0.849976 0.072521 Zn\n0.250000 0.773994 0.884666 Pt\n0.250000 0.273994 0.615334 Pt\n0.750000 0.726006 0.384666 Pt\n0.750000 0.226006 0.115334 Pt\n",
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{
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"structure_string": "Ba1 Sr1 Ti1 Bi1 O6\n1.0\n-0.000000 -4.196891 -4.196891\n4.196891 0.000000 -4.196891\n4.196891 -4.196891 0.000000\nBa Sr Ti Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Ti\n-0.000000 -0.000000 -0.000000 Bi\n0.735393 0.264607 0.264607 O\n0.264607 0.735393 0.735393 O\n0.735393 0.264607 0.735393 O\n0.264607 0.735393 0.264607 O\n0.735393 0.735393 0.264607 O\n0.264607 0.264607 0.735393 O\n",
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"formula_full": "Ba1 Sr1 Ti1 Bi1 O6",
"formula_reduced": "BaSrTiBiO6",
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{
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"created_at": "2022-09-04T14:41:05.120544Z",
"structure_string": "Mg1 Si2\n1.0\n2.216597 -4.026675 0.000000\n2.216597 4.026675 0.000000\n0.000000 0.000000 2.704325\nMg Si\n1 2\ndirect\n0.500000 0.500000 0.000000 Mg\n0.835762 0.164238 0.500000 Si\n0.164238 0.835762 0.500000 Si\n",
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{
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"structure_string": "Y4 Si4 Ni4\n1.0\n4.155267 0.000000 0.000000\n0.000000 6.890202 0.000000\n0.000000 0.000000 7.180169\nY Si Ni\n4 4 4\ndirect\n0.250000 0.491727 0.201481 Y\n0.750000 0.508273 0.798519 Y\n0.250000 0.991727 0.298519 Y\n0.750000 0.008273 0.701481 Y\n0.250000 0.807993 0.911457 Si\n0.750000 0.192007 0.088543 Si\n0.250000 0.307993 0.588543 Si\n0.750000 0.692007 0.411457 Si\n0.750000 0.814242 0.081391 Ni\n0.250000 0.185758 0.918609 Ni\n0.750000 0.314242 0.418609 Ni\n0.250000 0.685758 0.581391 Ni\n",
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{
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"structure_string": "Li2 Ca1 Pb1\n1.0\n0.000000 3.513630 3.513630\n3.513630 0.000000 3.513630\n3.513630 3.513630 0.000000\nLi Ca Pb\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Pb\n",
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{
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{
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{
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{
"id": "mp-1195501",
"created_at": "2022-09-04T14:41:02.668738Z",
"structure_string": "Ce2 Cu12 P6 O42\n1.0\n6.623759 -11.472688 0.000000\n6.623759 11.472688 0.000000\n0.000000 0.000000 5.748974\nCe Cu P O\n2 12 6 42\ndirect\n0.666667 0.333333 0.750000 Ce\n0.333333 0.666667 0.250000 Ce\n0.692563 0.600919 0.002291 Cu\n0.908356 0.307437 0.002291 Cu\n0.399081 0.091644 0.002291 Cu\n0.307437 0.399081 0.502291 Cu\n0.091644 0.692563 0.502291 Cu\n0.600919 0.908356 0.502291 Cu\n0.307437 0.399081 0.997709 Cu\n0.091644 0.692563 0.997709 Cu\n0.600919 0.908356 0.997709 Cu\n0.692563 0.600919 0.497709 Cu\n0.908356 0.307437 0.497709 Cu\n0.399081 0.091644 0.497709 Cu\n0.487355 0.334551 0.250000 P\n0.847197 0.512645 0.250000 P\n0.665449 0.152803 0.250000 P\n0.512645 0.665449 0.750000 P\n0.152803 0.487355 0.750000 P\n0.334551 0.847197 0.750000 P\n0.410314 0.195735 0.250000 O\n0.785421 0.589686 0.250000 O\n0.804265 0.214579 0.250000 O\n0.589686 0.804265 0.750000 O\n0.214579 0.410314 0.750000 O\n0.195735 0.785421 0.750000 O\n0.392882 0.375513 0.250000 O\n0.982631 0.607118 0.250000 O\n0.624487 0.017369 0.250000 O\n0.607118 0.624487 0.750000 O\n0.017369 0.392882 0.750000 O\n0.375513 0.982631 0.750000 O\n0.560032 0.377474 0.030053 O\n0.817442 0.439968 0.030053 O\n0.622526 0.182558 0.030053 O\n0.439968 0.622526 0.530053 O\n0.182558 0.560032 0.530053 O\n0.377474 0.817442 0.530053 O\n0.439968 0.622526 0.969947 O\n0.182558 0.560032 0.969947 O\n0.377474 0.817442 0.969947 O\n0.560032 0.377474 0.469947 O\n0.817442 0.439968 0.469947 O\n0.622526 0.182558 0.469947 O\n0.650046 0.657091 0.250000 O\n0.007045 0.349954 0.250000 O\n0.342909 0.992955 0.250000 O\n0.349954 0.342909 0.750000 O\n0.992955 0.650046 0.750000 O\n0.657091 0.007045 0.750000 O\n0.740579 0.548022 0.750000 O\n0.807443 0.259421 0.750000 O\n0.451978 0.192557 0.750000 O\n0.259421 0.451978 0.250000 O\n0.192557 0.740579 0.250000 O\n0.548022 0.807443 0.250000 O\n0.931948 0.944789 0.750000 O\n0.012842 0.068052 0.750000 O\n0.055211 0.987158 0.750000 O\n0.068052 0.055211 0.250000 O\n0.987158 0.931948 0.250000 O\n0.944789 0.012842 0.250000 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Ce",
"Cu",
"P",
"O"
],
"chemical_system": "Ce-Cu-O-P",
"density": 3.6120195310986607,
"density_atomic": 0.0709580453361405,
"volume": 873.755748291759,
"volume_molar": 8.486903396890488,
"formula_full": "Ce2 Cu12 P6 O42",
"formula_reduced": "CeCu6(PO7)3",
"formula_anonymous": "AB3C6D21",
"energy": -374.07338523,
"energy_per_atom": -6.0334416972580645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.07338523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1496738,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.526000Z",
"spacegroup": 176
}
]
}