# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/94e35c7b-381f-4bf9-b423-e0d6a09dbbd6/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Cs2Ba2(CO3)3 / I2_13 (199) / materials id 558539](https://mdr.nims.go.jp/datasets/25213f26-88d7-47f5-8952-d854eeba58e7) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I2_13" number: 199 Hall_symbol: "I 2b 2c 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 53 coordinates: [ 0.722483339999997, 0.978708250000008, 0.642819269999995 ] mass: 15.999400 reduced_to: 35 - symbol: O # 54 coordinates: [ 0.642819269999995, 0.722483339999997, 0.978708250000008 ] mass: 15.999400 reduced_to: 36 - symbol: O # 55 coordinates: [ 0.478708250000008, 0.142819269999995, 0.222483339999997 ] mass: 15.999400 reduced_to: 37 - symbol: O # 56 coordinates: [ 0.777516660000003, 0.021291749999992, 0.142819269999995 ] mass: 15.999400 reduced_to: 38 - symbol: O # 57 coordinates: [ 0.021291749999992, 0.857180730000005, 0.722483339999997 ] mass: 15.999400 reduced_to: 39 - symbol: O # 58 coordinates: [ 0.777516660000003, 0.978708250000008, 0.357180730000005 ] mass: 15.999400 reduced_to: 40 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.750000000000000, 0.466279549999998 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.033720450000002, 0.500000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 61 coordinates: [ 0.857180730000005, 0.722483339999997, 0.021291749999992 ] mass: 15.999400 reduced_to: 43 - symbol: O # 62 coordinates: [ 0.521291749999992, 0.642819269999995, 0.277516660000003 ] mass: 15.999400 reduced_to: 44 - symbol: O # 63 coordinates: [ 0.250000000000000, 0.966279549999998, 0.000000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 64 coordinates: [ 0.357180730000005, 0.777516660000003, 0.978708250000008 ] mass: 15.999400 reduced_to: 46nac: born_effective_charge: - # 1 (Cs) - [ 1.393433340000000, 0.055009500000000, -0.034727710000000 ] - [ 0.034727710000000, 1.393433340000000, -0.055009500000000 ] - [ -0.055009500000000, -0.034727710000000, 1.393433340000000 ] - # 2 (Cs) - [ 1.393433340000000, 0.055009500000000, 0.034727710000000 ] - [ 0.034727710000000, 1.393433340000000, 0.055009500000000 ] - [ 0.055009500000000, 0.034727710000000, 1.393433340000000 ] - # 3 (Cs) - [ 1.393433340000000, -0.055009500000000, -0.034727710000000 ] - [ -0.034727710000000, 1.393433340000000, 0.055009500000000 ] - [ -0.055009500000000, 0.034727710000000, 1.393433340000000 ] - # 4 (Cs) - [ 1.393433340000000, -0.055009500000000, 0.034727710000000 ] - [ -0.034727710000000, 1.393433340000000, -0.055009500000000 ] - [ 0.055009500000000, -0.034727710000000, 1.393433340000000 ] - # 5 (Ba) - [ 2.681928390000001, -0.094778310000000, 0.074655030000000 ] - [ -0.074655030000000, 2.681928390000001, 0.094778310000000 ] - [ 0.094778310000000, 0.074655030000000, 2.681928390000001 ] - # 6 (Ba) - [ 2.681928390000001, 0.094778310000000, -0.074655030000000 ] - [ 0.074655030000000, 2.681928390000001, 0.094778310000000 ] - [ -0.094778310000000, 0.074655030000000, 2.681928390000001 ] - # 7 (Ba) - [ 2.681928390000001, 0.094778310000000, 0.074655030000000 ] - [ 0.074655030000000, 2.681928390000001, -0.094778310000000 ] - [ 0.094778310000000, -0.074655030000000, 2.681928390000001 ] - # 8 (Ba) - [ 2.681928390000001, -0.094778310000000, -0.074655030000000 ] - [ -0.074655030000000, 2.681928390000001, -0.094778310000000 ] - [ -0.094778310000000, -0.074655030000000, 2.681928390000001 ] - # 9 (C) - [ 3.134649030000000, 0.000000000000000, -0.617446590000000 ] - [ 0.000000000000000, 2.749232460000001, 0.000000000000000 ] - [ -0.488507640000000, 0.000000000000000, 0.215102620000000 ] - # 10 (C) - [ 0.215102620000000, 0.488507640000000, 0.000000000000000 ] - [ 0.617446590000000, 3.134649030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.749232460000001 ] - # 11 (C) - [ 2.749232460000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.215102620000000, -0.488507640000000 ] - [ 0.000000000000000, -0.617446590000000, 3.134649030000000 ] - # 12 (C) - [ 0.215102620000000, -0.488507640000000, 0.000000000000000 ] - [ -0.617446590000000, 3.134649030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.749232460000001 ] - # 13 (C) - [ 3.134649030000000, 0.000000000000000, 0.617446590000000 ] - [ 0.000000000000000, 2.749232460000001, 0.000000000000000 ] - [ 0.488507640000000, 0.000000000000000, 0.215102620000000 ] - # 14 (C) - [ 2.749232460000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.215102620000000, 0.488507640000000 ] - [ 0.000000000000000, 0.617446590000000, 3.134649030000000 ] - # 15 (O) - [ -1.428676770000000, 0.000000000000000, -0.050076940000000 ] - [ 0.000000000000000, -2.429357050000000, 0.000000000000000 ] - [ 0.009359850000000, 0.000000000000000, -0.833565230000000 ] - # 16 (O) - [ -2.429357050000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.833565230000000, -0.009359850000000 ] - [ 0.000000000000000, 0.050076940000000, -1.428676770000000 ] - # 17 (O) - [ -0.911324090000001, 0.077948970000000, -0.104919480000000 ] - [ 0.149708290000000, -2.245626280000001, 0.574827900000000 ] - [ -0.074719620000000, 0.585378780000000, -1.622103890000001 ] - # 18 (O) - [ -1.622103890000001, -0.074719620000000, -0.585378780000000 ] - [ -0.104919480000000, -0.911324090000001, -0.077948970000000 ] - [ -0.574827900000000, -0.149708290000000, -2.245626280000001 ] - # 19 (O) - [ -2.245626280000002, -0.574827900000000, 0.149708290000000 ] - [ -0.585378780000000, -1.622103890000001, 0.074719620000000 ] - [ 0.077948970000000, 0.104919480000000, -0.911324090000001 ] - # 20 (O) - [ -0.833565230000000, 0.009359850000000, 0.000000000000000 ] - [ -0.050076940000000, -1.428676770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.429357050000000 ] - # 21 (O) - [ -1.622103890000001, 0.074719620000000, 0.585378780000000 ] - [ 0.104919480000000, -0.911324090000001, -0.077948970000000 ] - [ 0.574827900000000, -0.149708290000000, -2.245626280000001 ] - # 22 (O) - [ -2.245626280000002, 0.574827900000000, -0.149708290000000 ] - [ 0.585378780000000, -1.622103890000001, 0.074719620000000 ] - [ -0.077948970000000, 0.104919480000000, -0.911324090000001 ] - # 23 (O) - [ -0.911324090000001, -0.077948970000000, 0.104919480000000 ] - [ -0.149708290000000, -2.245626280000001, 0.574827900000000 ] - [ 0.074719620000000, 0.585378780000000, -1.622103890000001 ] - # 24 (O) - [ -1.622103890000001, 0.074719620000000, -0.585378780000000 ] - [ 0.104919480000000, -0.911324090000001, 0.077948970000000 ] - [ -0.574827900000000, 0.149708290000000, -2.245626280000001 ] - # 25 (O) - [ -0.911324090000001, -0.077948970000000, -0.104919480000000 ] - [ -0.149708290000000, -2.245626280000001, -0.574827900000000 ] - [ -0.074719620000000, -0.585378780000000, -1.622103890000001 ] - # 26 (O) - [ -1.622103890000001, -0.074719620000000, 0.585378780000000 ] - [ -0.104919480000000, -0.911324090000001, 0.077948970000000 ] - [ 0.574827900000000, 0.149708290000000, -2.245626280000001 ] - # 27 (O) - [ -0.833565230000000, -0.009359850000000, 0.000000000000000 ] - [ 0.050076940000000, -1.428676770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.429357050000000 ] - # 28 (O) - [ -2.429357050000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.833565230000000, 0.009359850000000 ] - [ 0.000000000000000, -0.050076940000000, -1.428676770000000 ] - # 29 (O) - [ -2.245626280000002, -0.574827900000000, -0.149708290000000 ] - [ -0.585378780000000, -1.622103890000001, -0.074719620000000 ] - [ -0.077948970000000, -0.104919480000000, -0.911324090000001 ] - # 30 (O) - [ -0.911324090000001, 0.077948970000000, 0.104919480000000 ] - [ 0.149708290000000, -2.245626280000001, -0.574827900000000 ] - [ 0.074719620000000, -0.585378780000000, -1.622103890000001 ] - # 31 (O) - [ -1.428676770000000, 0.000000000000000, 0.050076940000000 ] - [ 0.000000000000000, -2.429357050000000, 0.000000000000000 ] - [ -0.009359850000000, 0.000000000000000, -0.833565230000000 ] - # 32 (O) - [ -2.245626280000002, 0.574827900000000, 0.149708290000000 ] - [ 0.585378780000000, -1.622103890000001, -0.074719620000000 ] - [ 0.077948970000000, -0.104919480000000, -0.911324090000001 ] dielectric_constant: - [ 2.833838680000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.833838680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.833838680000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - 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