# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/12eac90d-71f2-41df-8f51-9be1b4171f7f/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 Na3Ca3AlAs4 / P6_3mc (186) / materials id 15572](https://mdr.nims.go.jp/datasets/634627c3-bec0-4d1f-ac53-6d79460ad8cc) ## 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: - [ 9.356950960000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.678475470000000, 8.103357230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.102148020000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.137233410000000, 0.862766590000000, 0.825370870000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.862766590000000, 0.725533160000000, 0.325370870000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.274466840000000, 0.137233410000000, 0.325370870000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.725533160000000, 0.862766590000000, 0.825370870000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.137233410000000, 0.274466840000000, 0.825370870000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.862766590000000, 0.137233410000000, 0.325370870000000 ] mass: 22.989769 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.123451810000000 ] mass: 26.981539 - symbol: Al # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.623451810000000 ] mass: 26.981539 - symbol: Ca # 9 coordinates: [ 0.049552170000000, 0.524776080000000, 0.499618110000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.950447830000000, 0.475223920000000, 0.999618110000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.524776080000000, 0.049552170000000, 0.999618110000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.475223920000000, 0.524776080000000, 0.499618110000000 ] mass: 40.078000 - symbol: Ca # 13 coordinates: [ 0.524776080000000, 0.475223920000000, 0.999618110000000 ] mass: 40.078000 - symbol: Ca # 14 coordinates: [ 0.475223920000000, 0.950447830000000, 0.499618110000000 ] mass: 40.078000 - symbol: As # 15 coordinates: [ 0.190057250000000, 0.809942750000000, 0.229857670000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.809942750000000, 0.619885490000000, 0.729857670000000 ] mass: 74.921600 - symbol: As # 17 coordinates: [ 0.380114510000000, 0.190057250000000, 0.729857670000000 ] mass: 74.921600 - symbol: As # 18 coordinates: [ 0.619885490000000, 0.809942750000000, 0.229857670000000 ] mass: 74.921600 - symbol: As # 19 coordinates: [ 0.190057250000000, 0.380114510000000, 0.229857670000000 ] mass: 74.921600 - symbol: As # 20 coordinates: [ 0.809942750000000, 0.190057250000000, 0.729857670000000 ] mass: 74.921600 - symbol: As # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.771328240000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.271328240000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.106872420757028, 0.061702820786450, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123405641836674, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.140802472320198 ] # c*unit_cell: lattice: - [ 9.356950960000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.678475470000000, 8.103357230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.102148020000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.137233410000000, 0.862766590000000, 0.825370870000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.862766590000000, 0.725533160000000, 0.325370870000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.274466840000000, 0.137233410000000, 0.325370870000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.725533160000000, 0.862766590000000, 0.825370870000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.137233410000000, 0.274466840000000, 0.825370870000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.862766590000000, 0.137233410000000, 0.325370870000000 ] mass: 22.989769 reduced_to: 6 - symbol: Al # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.123451810000000 ] mass: 26.981539 reduced_to: 7 - symbol: Al # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.623451810000000 ] mass: 26.981539 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.049552170000000, 0.524776080000000, 0.499618110000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.950447830000000, 0.475223920000000, 0.999618110000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.524776080000000, 0.049552170000000, 0.999618110000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.475223920000000, 0.524776080000000, 0.499618110000000 ] mass: 40.078000 reduced_to: 12 - symbol: Ca # 13 coordinates: [ 0.524776080000000, 0.475223920000000, 0.999618110000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.475223920000000, 0.950447830000000, 0.499618110000000 ] mass: 40.078000 reduced_to: 14 - symbol: As # 15 coordinates: [ 0.190057250000000, 0.809942750000000, 0.229857670000000 ] mass: 74.921600 reduced_to: 15 - symbol: As # 16 coordinates: [ 0.809942750000000, 0.619885490000000, 0.729857670000000 ] mass: 74.921600 reduced_to: 16 - symbol: As # 17 coordinates: [ 0.380114510000000, 0.190057250000000, 0.729857670000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.619885490000000, 0.809942750000000, 0.229857670000000 ] mass: 74.921600 reduced_to: 18 - symbol: As # 19 coordinates: [ 0.190057250000000, 0.380114510000000, 0.229857670000000 ] mass: 74.921600 reduced_to: 19 - symbol: As # 20 coordinates: [ 0.809942750000000, 0.190057250000000, 0.729857670000000 ] mass: 74.921600 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.771328240000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.271328240000000 ] mass: 74.921600 reduced_to: 22supercell: lattice: - [ 9.356950960000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.678475470000000, 8.103357230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.204296039999999 ] # c points: - symbol: Na # 1 coordinates: [ 0.137233410000000, 0.862766590000000, 0.412685435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.137233410000000, 0.862766590000000, 0.912685435000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.862766590000000, 0.725533160000000, 0.162685435000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.862766590000000, 0.725533160000000, 0.662685435000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.274466840000000, 0.137233410000000, 0.162685435000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.274466840000000, 0.137233410000000, 0.662685435000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.725533160000000, 0.862766590000000, 0.412685435000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.725533160000000, 0.862766590000000, 0.912685435000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.137233410000000, 0.274466840000000, 0.412685435000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.137233410000000, 0.274466840000000, 0.912685435000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.862766590000000, 0.137233410000000, 0.162685435000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.862766590000000, 0.137233410000000, 0.662685435000000 ] mass: 22.989769 reduced_to: 11 - symbol: Al # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.061725905000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.561725905000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.311725905000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.811725905000000 ] mass: 26.981539 reduced_to: 15 - symbol: Ca # 17 coordinates: [ 0.049552170000000, 0.524776080000000, 0.249809055000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.049552170000000, 0.524776080000000, 0.749809055000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.950447830000000, 0.475223920000000, 0.499809055000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 20 coordinates: [ 0.950447830000000, 0.475223920000000, 0.999809055000000 ] mass: 40.078000 reduced_to: 19 - symbol: Ca # 21 coordinates: [ 0.524776080000000, 0.049552170000000, 0.499809055000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.524776080000000, 0.049552170000000, 0.999809055000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.475223920000000, 0.524776080000000, 0.249809055000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 24 coordinates: [ 0.475223920000000, 0.524776080000000, 0.749809055000000 ] mass: 40.078000 reduced_to: 23 - symbol: Ca # 25 coordinates: [ 0.524776080000000, 0.475223920000000, 0.499809055000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.524776080000000, 0.475223920000000, 0.999809055000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.475223920000000, 0.950447830000000, 0.249809055000000 ] mass: 40.078000 reduced_to: 27 - symbol: Ca # 28 coordinates: [ 0.475223920000000, 0.950447830000000, 0.749809055000000 ] mass: 40.078000 reduced_to: 27 - symbol: As # 29 coordinates: [ 0.190057250000000, 0.809942750000000, 0.114928835000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.190057250000000, 0.809942750000000, 0.614928835000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.809942750000000, 0.619885490000000, 0.364928835000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.809942750000000, 0.619885490000000, 0.864928835000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 33 coordinates: [ 0.380114510000000, 0.190057250000000, 0.364928835000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.380114510000000, 0.190057250000000, 0.864928835000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.619885490000000, 0.809942750000000, 0.114928835000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.619885490000000, 0.809942750000000, 0.614928835000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 37 coordinates: [ 0.190057250000000, 0.380114510000000, 0.114928835000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.190057250000000, 0.380114510000000, 0.614928835000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.809942750000000, 0.190057250000000, 0.364928835000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 40 coordinates: [ 0.809942750000000, 0.190057250000000, 0.864928835000000 ] mass: 74.921600 reduced_to: 39 - symbol: As # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.385664120000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.885664120000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.135664120000000 ] mass: 74.921600 reduced_to: 43 - symbol: As # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.635664120000000 ] mass: 74.921600 reduced_to: 43born_effective_charge:- # 1 (Na) - [ 1.122464750000000, 0.148142510000000, 0.040720650000000 ] - [ 0.148142510000000, 1.293524990000000, -0.023510080000000 ] - [ 0.157821730000000, -0.091118420000000, 1.010467710000000 ]- # 2 (Na) - [ 1.379055107040390, 0.000000002086168, -0.000000001473131 ] - [ 0.000000001331295, 1.036934632959610, -0.047020157347960 ] - [ -0.000000001673749, -0.182236837490504, 1.010467710000000 ]- # 3 (Na) - [ 1.122464752959610, -0.148142511587152, 0.040720651473131 ] - [ -0.148142511830311, 1.293524987040390, 0.023510077347960 ] - [ 0.157821731673749, 0.091118417490504, 1.010467710000000 ]- # 4 (Na) - [ 1.122464752959610, -0.148142511587152, -0.040720651473131 ] - [ -0.148142511830311, 1.293524987040390, -0.023510077347960 ] - [ -0.157821731673749, -0.091118417490504, 1.010467710000000 ]- # 5 (Na) - [ 1.379055107040390, 0.000000002086168, 0.000000001473131 ] - [ 0.000000001331295, 1.036934632959610, 0.047020157347960 ] - [ 0.000000001673749, 0.182236837490504, 1.010467710000000 ]- # 6 (Na) - [ 1.122464750000000, 0.148142510000000, -0.040720650000000 ] - [ 0.148142510000000, 1.293524990000000, 0.023510080000000 ] - [ -0.157821730000000, 0.091118420000000, 1.010467710000000 ]- # 7 (Al) - [ 1.396181900000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.396181900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.738294550000000 ]- # 8 (Al) - [ 1.396181900000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.396181900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.738294550000000 ]- # 9 (Ca) - [ 2.540351810000000, 0.842440850000000, -0.623298390000000 ] - [ 0.842440850000000, 1.567584910000000, -0.359861490000000 ] - [ -0.164547270000000, -0.095001410000000, 2.471826130000000 ]- # 10 (Ca) - [ 2.540351810000000, 0.842440850000000, 0.623298390000000 ] - [ 0.842440850000000, 1.567584910000000, 0.359861490000000 ] - [ 0.164547270000000, 0.095001410000000, 2.471826130000000 ]- # 11 (Ca) - [ 1.081201457714244, -0.000000002774662, -0.000000002278031 ] - [ 0.000000000135299, 3.026735262285756, -0.719722985484035 ] - [ -0.000000000686754, -0.190002820783371, 2.471826130000000 ]- # 12 (Ca) - [ 2.540351812285756, -0.842440847988931, 0.623298387721969 ] - [ -0.842440849371705, 1.567584907714245, -0.359861495484036 ] - [ 0.164547269313246, -0.095001410783371, 2.471826130000000 ]- # 13 (Ca) - [ 2.540351812285756, -0.842440847988931, -0.623298387721969 ] - [ -0.842440849371705, 1.567584907714245, 0.359861495484036 ] - [ -0.164547269313246, 0.095001410783371, 2.471826130000000 ]- # 14 (Ca) - [ 1.081201457714244, -0.000000002774662, 0.000000002278031 ] - [ 0.000000000135299, 3.026735262285756, 0.719722985484035 ] - [ 0.000000000686754, 0.190002820783371, 2.471826130000000 ]- # 15 (As) - [ -2.811374800000000, -0.044719760000000, 0.316003330000000 ] - [ -0.044719760000000, -2.863012740000000, -0.182444610000000 ] - [ 0.122076640000000, -0.070480980000000, -2.661135290000000 ]- # 16 (As) - [ -2.888831703211143, -0.000000004033485, -0.000000001640988 ] - [ -0.000000003805611, -2.785555836788856, -0.364889216377793 ] - [ 0.000000000680864, -0.140961961480590, -2.661135290000000 ]- # 17 (As) - [ -2.811374806788856, 0.044719763882847, 0.316003331640988 ] - [ 0.044719763956250, -2.863012733211143, 0.182444606377793 ] - [ 0.122076639319136, 0.070480981480590, -2.661135290000000 ]- # 18 (As) - [ -2.811374806788856, 0.044719763882847, -0.316003331640988 ] - [ 0.044719763956250, -2.863012733211143, -0.182444606377793 ] - [ -0.122076639319136, -0.070480981480590, -2.661135290000000 ]- # 19 (As) - [ -2.888831703211143, -0.000000004033485, 0.000000001640988 ] - [ -0.000000003805611, -2.785555836788856, 0.364889216377793 ] - [ -0.000000000680864, 0.140961961480590, -2.661135290000000 ]- # 20 (As) - [ -2.811374800000000, -0.044719760000000, -0.316003330000000 ] - [ -0.044719760000000, -2.863012740000000, 0.182444610000000 ] - [ -0.122076640000000, 0.070480980000000, -2.661135290000000 ]- # 21 (As) - [ -2.670490270000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.670490270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.201770180000000 ]- # 22 (As) - [ -2.670490270000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.670490270000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.201770180000000 ]dielectric_constant: - [ 9.388674490000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 9.388674490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.085785059999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0197768200000000, -0.0126598700000000, -0.0013678500000000 ] - [ 0.0007784400000000, -0.0004220000000000, 0.0023327700000000 ] - [ 0.0000924700000000, -0.0008055800000000, 0.0029459900000000 ] - [ -0.0000299700000000, -0.0007324800000000, 0.0015763400000000 ] - [ 0.0006781400000000, 0.0003237500000000, 0.0023588100000000 ] - [ 0.0006755400000000, 0.0004639600000000, 0.0021258800000000 ] - [ 0.0018450000000000, -0.0000084900000000, 0.0023150700000000 ] - [ -0.0007848600000000, -0.0004309600000000, 0.0022742200000000 ] - [ 0.0000619800000000, -0.0010292900000000, 0.0024018000000000 ] - [ -0.0000006600000000, 0.0008851800000000, 0.0022846000000000 ] - [ -0.0007903900000000, 0.0004064600000000, 0.0024154900000000 ] - [ -0.0007914800000000, 0.0004073500000000, 0.0021345700000000 ] - [ 0.0000966700000000, 0.0001311800000000, 0.0056813300000000 ] - [ 0.0005768400000000, -0.0001590500000000, 0.0079358100000000 ] - [ 0.0006480900000000, 0.0015136900000000, 0.0065571600000000 ] - [ 0.0000245400000000, -0.0000961400000000, 0.0055739900000000 ] - [ 0.0025781000000000, 0.0013191200000000, 0.0008627400000000 ] - [ 0.0040252100000000, 0.0022082700000000, 0.0014737300000000 ] - [ -0.0056855200000000, -0.0025280100000000, 0.0011523100000000 ] - [ -0.0040275300000000, -0.0023831400000000, 0.0016468700000000 ] - [ 0.0050865800000000, 0.0081718500000000, 0.0040705300000000 ] - [ 0.0000257900000000, 0.0046130300000000, 0.0016158500000000 ] - [ -0.0027402100000000, 0.0023331300000000, 0.0010534300000000 ] - [ -0.0039344700000000, 0.0023239900000000, 0.0014516800000000 ] - [ 0.0050547000000000, -0.0020474600000000, 0.0015547700000000 ] - [ 0.0040143800000000, -0.0023353200000000, 0.0016457100000000 ] - [ 0.0024833200000000, -0.0030945000000000, -0.0010567400000000 ] - [ 0.0002390400000000, -0.0045444200000000, 0.0015128800000000 ] - [ -0.0072029200000000, 0.0043251600000000, -0.0036114000000000 ] - [ -0.0062464900000000, 0.0041740900000000, -0.0025266400000000 ] - [ 0.0067041400000000, 0.0150534100000000, -0.0014634900000000 ] - [ 0.0000524500000000, 0.0087508900000000, -0.0040746800000000 ] - [ -0.0063594400000000, -0.0013591200000000, -0.0048689500000000 ] - 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