# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2b15f20f-a1e3-4263-b9d7-06618638e29f/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 [Ab-initio phonon calculation for Yb4Br6O / P6_3mc (186) / materials id 850213](https://mdr.nims.go.jp/datasets/1b642085-4cde-48b2-84bd-2fac77e73236) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.201717820000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.600858910000000, 7.968921390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.000537620000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.202855310000000, 0.797144690000000, 0.996769110000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588956230000000 ] mass: 173.054000 - symbol: Yb # 3 coordinates: [ 0.594289390000000, 0.797144690000000, 0.996769110000000 ] mass: 173.054000 - symbol: Yb # 4 coordinates: [ 0.202855310000000, 0.405710610000000, 0.996769110000000 ] mass: 173.054000 - symbol: Yb # 5 coordinates: [ 0.797144690000000, 0.594289390000000, 0.496769110000000 ] mass: 173.054000 - symbol: Yb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.088956230000000 ] mass: 173.054000 - symbol: Yb # 7 coordinates: [ 0.405710610000000, 0.202855310000000, 0.496769110000000 ] mass: 173.054000 - symbol: Yb # 8 coordinates: [ 0.797144690000000, 0.202855310000000, 0.496769110000000 ] mass: 173.054000 - symbol: Br # 9 coordinates: [ 0.136367300000000, 0.863632700000000, 0.615749680000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.464770200000000, 0.929540410000000, 0.295074940000000 ] mass: 79.904000 - symbol: Br # 11 coordinates: [ 0.727265410000000, 0.863632700000000, 0.615749680000000 ] mass: 79.904000 - symbol: Br # 12 coordinates: [ 0.070459590000000, 0.535229800000000, 0.295074940000000 ] mass: 79.904000 - symbol: Br # 13 coordinates: [ 0.464770200000000, 0.535229800000000, 0.295074940000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.863632700000000, 0.727265410000000, 0.115749680000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.136367300000000, 0.272734590000000, 0.615749680000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.535229800000000, 0.464770200000000, 0.795074940000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.272734590000000, 0.136367300000000, 0.115749680000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.929540410000000, 0.464770200000000, 0.795074940000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.535229800000000, 0.070459590000000, 0.795074940000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.863632700000000, 0.136367300000000, 0.115749680000000 ] mass: 79.904000 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.898946550000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.398946550000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.108675360357877, 0.062743748561435, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125487497122870, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.142846171863012 ] # c*unit_cell: lattice: - [ 9.201717820000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.600858910000000, 7.968921390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.000537620000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.202855310000000, 0.797144690000000, 0.996769110000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.588956230000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.594289390000000, 0.797144690000000, 0.996769110000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.202855310000000, 0.405710610000000, 0.996769110000000 ] mass: 173.054000 reduced_to: 4 - symbol: Yb # 5 coordinates: [ 0.797144690000000, 0.594289390000000, 0.496769110000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.088956230000000 ] mass: 173.054000 reduced_to: 6 - symbol: Yb # 7 coordinates: [ 0.405710610000000, 0.202855310000000, 0.496769110000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 8 coordinates: [ 0.797144690000000, 0.202855310000000, 0.496769110000000 ] mass: 173.054000 reduced_to: 8 - symbol: Br # 9 coordinates: [ 0.136367300000000, 0.863632700000000, 0.615749680000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.464770200000000, 0.929540410000000, 0.295074940000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.727265410000000, 0.863632700000000, 0.615749680000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.070459590000000, 0.535229800000000, 0.295074940000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.464770200000000, 0.535229800000000, 0.295074940000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.863632700000000, 0.727265410000000, 0.115749680000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.136367300000000, 0.272734590000000, 0.615749680000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.535229800000000, 0.464770200000000, 0.795074940000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.272734590000000, 0.136367300000000, 0.115749680000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.929540410000000, 0.464770200000000, 0.795074940000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.535229800000000, 0.070459590000000, 0.795074940000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.863632700000000, 0.136367300000000, 0.115749680000000 ] mass: 79.904000 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.898946550000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.398946550000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 9.201717820000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.600858910000000, 7.968921390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.001075240000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.202855310000000, 0.797144690000000, 0.498384555000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.202855310000000, 0.797144690000000, 0.998384555000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.294478115000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.794478115000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 5 coordinates: [ 0.594289390000000, 0.797144690000000, 0.498384555000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 6 coordinates: [ 0.594289390000000, 0.797144690000000, 0.998384555000000 ] mass: 173.054000 reduced_to: 5 - symbol: Yb # 7 coordinates: [ 0.202855310000000, 0.405710610000000, 0.498384555000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 8 coordinates: [ 0.202855310000000, 0.405710610000000, 0.998384555000000 ] mass: 173.054000 reduced_to: 7 - symbol: Yb # 9 coordinates: [ 0.797144690000000, 0.594289390000000, 0.248384555000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 10 coordinates: [ 0.797144690000000, 0.594289390000000, 0.748384555000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.044478115000000 ] mass: 173.054000 reduced_to: 11 - symbol: Yb # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.544478115000000 ] mass: 173.054000 reduced_to: 11 - symbol: Yb # 13 coordinates: [ 0.405710610000000, 0.202855310000000, 0.248384555000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 14 coordinates: [ 0.405710610000000, 0.202855310000000, 0.748384555000000 ] mass: 173.054000 reduced_to: 13 - symbol: Yb # 15 coordinates: [ 0.797144690000000, 0.202855310000000, 0.248384555000000 ] mass: 173.054000 reduced_to: 15 - symbol: Yb # 16 coordinates: [ 0.797144690000000, 0.202855310000000, 0.748384555000000 ] mass: 173.054000 reduced_to: 15 - symbol: Br # 17 coordinates: [ 0.136367300000000, 0.863632700000000, 0.307874840000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.136367300000000, 0.863632700000000, 0.807874840000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 19 coordinates: [ 0.464770200000000, 0.929540410000000, 0.147537470000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.464770200000000, 0.929540410000000, 0.647537470000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 21 coordinates: [ 0.727265410000000, 0.863632700000000, 0.307874840000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.727265410000000, 0.863632700000000, 0.807874840000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 23 coordinates: [ 0.070459590000000, 0.535229800000000, 0.147537470000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.070459590000000, 0.535229800000000, 0.647537470000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 25 coordinates: [ 0.464770200000000, 0.535229800000000, 0.147537470000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.464770200000000, 0.535229800000000, 0.647537470000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 27 coordinates: [ 0.863632700000000, 0.727265410000000, 0.057874840000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.863632700000000, 0.727265410000000, 0.557874840000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 29 coordinates: [ 0.136367300000000, 0.272734590000000, 0.307874840000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.136367300000000, 0.272734590000000, 0.807874840000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 31 coordinates: [ 0.535229800000000, 0.464770200000000, 0.397537470000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.535229800000000, 0.464770200000000, 0.897537470000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 33 coordinates: [ 0.272734590000000, 0.136367300000000, 0.057874840000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 34 coordinates: [ 0.272734590000000, 0.136367300000000, 0.557874840000000 ] mass: 79.904000 reduced_to: 33 - symbol: Br # 35 coordinates: [ 0.929540410000000, 0.464770200000000, 0.397537470000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 36 coordinates: [ 0.929540410000000, 0.464770200000000, 0.897537470000000 ] mass: 79.904000 reduced_to: 35 - symbol: Br # 37 coordinates: [ 0.535229800000000, 0.070459590000000, 0.397537470000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 38 coordinates: [ 0.535229800000000, 0.070459590000000, 0.897537470000000 ] mass: 79.904000 reduced_to: 37 - symbol: Br # 39 coordinates: [ 0.863632700000000, 0.136367300000000, 0.057874840000000 ] mass: 79.904000 reduced_to: 39 - symbol: Br # 40 coordinates: [ 0.863632700000000, 0.136367300000000, 0.557874840000000 ] mass: 79.904000 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.449473275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949473275000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.199473275000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699473275000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Yb) - [ 2.504591900000000, 0.039671630000000, -0.098521570000000 ] - [ 0.039671630000000, 2.550400760000000, 0.056881460000000 ] - [ -0.060640950000000, 0.035011070000000, 2.532492370000000 ]- # 2 (Yb) - [ 2.393908460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.393908460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.953579010000000 ]- # 3 (Yb) - [ 2.504591905610463, -0.039671633233468, 0.098521574360788 ] - [ -0.039671633244937, 2.550400754389536, 0.056881452446894 ] - [ 0.060640951035867, 0.035011068205826, 2.532492370000000 ]- # 4 (Yb) - [ 2.573305184389536, 0.000000003242070, -0.000000004360788 ] - [ 0.000000003236335, 2.481687475610463, -0.113762912446894 ] - [ -0.000000001035867, -0.070022138205826, 2.532492370000000 ]- # 5 (Yb) - [ 2.573305184389536, 0.000000003242070, 0.000000004360788 ] - [ 0.000000003236335, 2.481687475610463, 0.113762912446894 ] - [ 0.000000001035867, 0.070022138205826, 2.532492370000000 ]- # 6 (Yb) - [ 2.393908460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.393908460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.953579010000000 ]- # 7 (Yb) - [ 2.504591905610463, -0.039671633233468, -0.098521574360788 ] - [ -0.039671633244937, 2.550400754389536, -0.056881452446894 ] - [ -0.060640951035867, -0.035011068205826, 2.532492370000000 ]- # 8 (Yb) - [ 2.504591900000000, 0.039671630000000, 0.098521570000000 ] - [ 0.039671630000000, 2.550400760000000, -0.056881460000000 ] - [ 0.060640950000000, -0.035011070000000, 2.532492370000000 ]- # 9 (Br) - [ -1.136704770000000, -0.233147820000000, -0.132313030000000 ] - [ -0.233147820000000, -1.405920680000000, 0.076390960000000 ] - [ -0.114812600000000, 0.066287090000000, -1.177611970000000 ]- # 10 (Br) - [ -1.080138080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.298632460000000, -0.066148570000000 ] - [ 0.000000000000000, -0.110817680000000, -1.465453230000000 ]- # 11 (Br) - [ -1.136704767543038, 0.233147818547770, 0.132313026974699 ] - [ 0.233147818615175, -1.405920682456962, 0.076390965239974 ] - [ 0.114812603887095, 0.066287083267355, -1.177611970000000 ]- # 12 (Br) - [ -1.244008865000000, -0.094610841825227, 0.057286342039873 ] - [ -0.094610841838904, -1.134761675000000, 0.033074285000000 ] - [ 0.095970926075391, 0.055408840000000, -1.465453230000000 ]- # 13 (Br) - [ -1.244008865000000, 0.094610841825227, -0.057286342039873 ] - [ 0.094610841838904, -1.134761675000000, 0.033074285000000 ] - [ -0.095970926075391, 0.055408840000000, -1.465453230000000 ]- # 14 (Br) - [ -1.540528637456961, 0.000000001401676, -0.000000003025301 ] - [ 0.000000001435378, -1.002096812543039, 0.152781925239974 ] - [ 0.000000003887095, 0.132574173267355, -1.177611970000000 ]- # 15 (Br) - [ -1.540528637456961, 0.000000001401676, 0.000000003025301 ] - [ 0.000000001435378, -1.002096812543039, -0.152781925239974 ] - [ -0.000000003887095, -0.132574173267355, -1.177611970000000 ]- # 16 (Br) - [ -1.244008865000000, 0.094610841825227, 0.057286342039873 ] - [ 0.094610841838904, -1.134761675000000, -0.033074285000000 ] - [ 0.095970926075391, -0.055408840000000, -1.465453230000000 ]- # 17 (Br) - [ -1.136704767543038, 0.233147818547770, -0.132313026974699 ] - [ 0.233147818615175, -1.405920682456962, -0.076390965239974 ] - [ -0.114812603887095, -0.066287083267355, -1.177611970000000 ]- # 18 (Br) - [ -1.244008865000000, -0.094610841825227, -0.057286342039873 ] - [ -0.094610841838904, -1.134761675000000, -0.033074285000000 ] - [ -0.095970926075391, -0.055408840000000, -1.465453230000000 ]- # 19 (Br) - [ -1.080138080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.298632460000000, 0.066148570000000 ] - [ -0.000000000000000, 0.110817680000000, -1.465453230000000 ]- # 20 (Br) - [ -1.136704770000000, -0.233147820000000, 0.132313030000000 ] - [ -0.233147820000000, -1.405920680000000, -0.076390960000000 ] - [ 0.114812600000000, -0.066287090000000, -1.177611970000000 ]- # 21 (O) - [ -2.594303460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.594303460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.621860510000000 ]- # 22 (O) - [ -2.594303459999999, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.594303460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.621860510000000 ]dielectric_constant: - [ 4.045390310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.045390310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.096871540000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0688475200000000, 0.0173884500000000, 0.0099820400000000 ] - [ 0.0045989200000000, -0.0028934000000000, 0.0013999000000000 ] - [ 0.0006257700000000, -0.0020069900000000, -0.0186431800000000 ] - [ -0.0000062000000000, -0.0014574600000000, -0.0068375000000000 ] - [ 0.0134648200000000, -0.0013862500000000, 0.0036259300000000 ] - [ -0.0047565900000000, -0.0028710800000000, 0.0012172500000000 ] - [ 0.0021045100000000, -0.0051437000000000, 0.0034911700000000 ] - [ -0.0000787200000000, 0.0055726200000000, 0.0011444300000000 ] - [ 0.0012026900000000, -0.0046819700000000, 0.0025429500000000 ] - [ -0.0002255100000000, -0.0038648300000000, -0.0018214800000000 ] - [ 0.0000061600000000, 0.0001725200000000, -0.0081864900000000 ] - [ -0.0009639500000000, 0.0042214400000000, -0.0069976800000000 ] - [ 0.0029848600000000, 0.0019970600000000, 0.0007884000000000 ] - [ 0.0029831100000000, 0.0036470100000000, 0.0004293700000000 ] - [ -0.0037724600000000, 0.0038913600000000, 0.0007574200000000 ] - [ -0.0037691400000000, 0.0038894300000000, 0.0021024900000000 ] - [ 0.0024357000000000, -0.0000662200000000, 0.0026623900000000 ] - [ -0.0012419500000000, 0.0011974500000000, -0.0022740900000000 ] - [ 0.0003936600000000, -0.0050191600000000, 0.0028105100000000 ] - [ 0.0056858800000000, -0.0033904000000000, 0.0055525400000000 ] - [ 0.0006927700000000, 0.0011795000000000, -0.0020394900000000 ] - [ 0.0013164700000000, 0.0014437300000000, -0.0024782600000000 ] - [ 0.0046470600000000, 0.0023303600000000, 0.0024851000000000 ] - [ 0.0061823900000000, 0.0030460300000000, 0.0015059500000000 ] - [ -0.0044610500000000, 0.0025823200000000, 0.0029067700000000 ] - [ -0.0060915500000000, 0.0033797200000000, 0.0022532600000000 ] - [ -0.0001024600000000, 0.0022221700000000, -0.0026736400000000 ] - [ 0.0082781600000000, 0.0021180500000000, -0.0042734300000000 ] - [ 0.0000683500000000, -0.0015454600000000, -0.0023416500000000 ] - [ -0.0000438700000000, -0.0022574900000000, -0.0022432900000000 ] - [ 0.0033672800000000, -0.0024658700000000, 0.0017819400000000 ] - [ 0.0039258700000000, -0.0023844000000000, 0.0026739900000000 ] - [ -0.0018724300000000, -0.0009861900000000, -0.0025769500000000 ] - 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