# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b2fbe5d0-36cf-4761-b60c-73de1aaa5969/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 BaCa(CO3)2 / P321 (150) / materials id 556458](https://mdr.nims.go.jp/datasets/12800173-d97c-4001-9475-c835e41049be) ## 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: "P321" number: 150 Hall_symbol: "P 3 2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.673144310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.336572160000000, 7.511163300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.087963790000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.687723900000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.687723900000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.312276100000000, 0.312276100000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ca # 4 coordinates: [ 0.361306230000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.638693770000000, 0.638693770000000, 0.500000000000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.361306230000000, 0.500000000000000 ] mass: 40.078000 - symbol: C # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.643679290000000 ] mass: 12.010700 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265924280000000 ] mass: 12.010700 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.734075720000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184162500000000 ] mass: 12.010700 - symbol: C # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815837500000000 ] mass: 12.010700 - symbol: C # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.356320710000000 ] mass: 12.010700 - symbol: O # 13 coordinates: [ 0.004254860000000, 0.151240670000000, 0.740832200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.995745140000000, 0.146985810000000, 0.259167800000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.822210630000000, 0.346126870000000, 0.181204430000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.188966490000000, 0.676351000000000, 0.360301250000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.848759330000000, 0.853014190000000, 0.740832200000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.151240670000000, 0.004254860000000, 0.259167800000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.811033510000000, 0.487384520000000, 0.639698750000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.476083750000000, 0.653873130000000, 0.818795570000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.853014190000000, 0.848759330000000, 0.259167800000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.653873130000000, 0.476083750000000, 0.181204430000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.323649000000000, 0.512615480000000, 0.360301250000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.676351000000000, 0.188966490000000, 0.639698750000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.346126870000000, 0.822210630000000, 0.818795570000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.177789370000000, 0.523916250000000, 0.818795570000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.146985810000000, 0.995745140000000, 0.740832200000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.512615480000000, 0.323649000000000, 0.639698750000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.523916250000000, 0.177789370000000, 0.181204430000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.487384520000000, 0.811033510000000, 0.360301250000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.115298438981007, 0.066567584887482, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.133135169621462, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.164258532818902 ] # c*unit_cell: lattice: - [ 8.673144310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.336572160000000, 7.511163300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.087963790000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.687723900000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.687723900000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.312276100000000, 0.312276100000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.361306230000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.638693770000000, 0.638693770000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.000000000000000, 0.361306230000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: C # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.643679290000000 ] mass: 12.010700 reduced_to: 7 - symbol: C # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.265924280000000 ] mass: 12.010700 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.734075720000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.184162500000000 ] mass: 12.010700 reduced_to: 10 - symbol: C # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.815837500000000 ] mass: 12.010700 reduced_to: 11 - symbol: C # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.356320710000000 ] mass: 12.010700 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.004254860000000, 0.151240670000000, 0.740832200000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.995745140000000, 0.146985810000000, 0.259167800000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.822210630000000, 0.346126870000000, 0.181204430000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.188966490000000, 0.676351000000000, 0.360301250000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.848759330000000, 0.853014190000000, 0.740832200000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.151240670000000, 0.004254860000000, 0.259167800000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.811033510000000, 0.487384520000000, 0.639698750000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.476083750000000, 0.653873130000000, 0.818795570000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.853014190000000, 0.848759330000000, 0.259167800000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.653873130000000, 0.476083750000000, 0.181204430000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.323649000000000, 0.512615480000000, 0.360301250000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.676351000000000, 0.188966490000000, 0.639698750000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.346126870000000, 0.822210630000000, 0.818795570000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.177789370000000, 0.523916250000000, 0.818795570000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.146985810000000, 0.995745140000000, 0.740832200000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.512615480000000, 0.323649000000000, 0.639698750000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.523916250000000, 0.177789370000000, 0.181204430000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.487384520000000, 0.811033510000000, 0.360301250000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 8.673144310000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.336572160000000, 7.511163300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.175927580000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.687723900000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.687723900000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.687723900000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.687723900000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.312276100000000, 0.312276100000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.312276100000000, 0.312276100000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.361306230000000, 0.000000000000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.361306230000000, 0.000000000000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 9 coordinates: [ 0.638693770000000, 0.638693770000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.638693770000000, 0.638693770000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.000000000000000, 0.361306230000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.000000000000000, 0.361306230000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 11 - symbol: C # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.321839645000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.821839645000000 ] mass: 12.010700 reduced_to: 13 - symbol: C # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.132962140000000 ] mass: 12.010700 reduced_to: 15 - symbol: C # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.632962140000000 ] mass: 12.010700 reduced_to: 15 - symbol: C # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.367037860000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.867037860000000 ] mass: 12.010700 reduced_to: 17 - symbol: C # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.092081250000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.592081250000000 ] mass: 12.010700 reduced_to: 19 - symbol: C # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.407918750000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.907918750000000 ] mass: 12.010700 reduced_to: 21 - symbol: C # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.178160355000000 ] mass: 12.010700 reduced_to: 23 - symbol: C # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.678160355000000 ] mass: 12.010700 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.004254860000000, 0.151240670000000, 0.370416100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.004254860000000, 0.151240670000000, 0.870416100000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.995745140000000, 0.146985810000000, 0.129583900000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.995745140000000, 0.146985810000000, 0.629583900000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.822210630000000, 0.346126870000000, 0.090602215000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.822210630000000, 0.346126870000000, 0.590602215000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.188966490000000, 0.676351000000000, 0.180150625000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.188966490000000, 0.676351000000000, 0.680150625000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.848759330000000, 0.853014190000000, 0.370416100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.848759330000000, 0.853014190000000, 0.870416100000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.151240670000000, 0.004254860000000, 0.129583900000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.151240670000000, 0.004254860000000, 0.629583900000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.811033510000000, 0.487384520000000, 0.319849375000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.811033510000000, 0.487384520000000, 0.819849375000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.476083750000000, 0.653873130000000, 0.409397785000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.476083750000000, 0.653873130000000, 0.909397785000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.853014190000000, 0.848759330000000, 0.129583900000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.853014190000000, 0.848759330000000, 0.629583900000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.653873130000000, 0.476083750000000, 0.090602215000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.653873130000000, 0.476083750000000, 0.590602215000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.323649000000000, 0.512615480000000, 0.180150625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.323649000000000, 0.512615480000000, 0.680150625000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.676351000000000, 0.188966490000000, 0.319849375000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.676351000000000, 0.188966490000000, 0.819849375000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.346126870000000, 0.822210630000000, 0.409397785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.346126870000000, 0.822210630000000, 0.909397785000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.177789370000000, 0.523916250000000, 0.409397785000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.177789370000000, 0.523916250000000, 0.909397785000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.146985810000000, 0.995745140000000, 0.370416100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.146985810000000, 0.995745140000000, 0.870416100000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.512615480000000, 0.323649000000000, 0.319849375000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.512615480000000, 0.323649000000000, 0.819849375000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.523916250000000, 0.177789370000000, 0.090602215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.523916250000000, 0.177789370000000, 0.590602215000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.487384520000000, 0.811033510000000, 0.180150625000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.487384520000000, 0.811033510000000, 0.680150625000000 ] mass: 15.999400 reduced_to: 59born_effective_charge:- # 1 (Ba) - [ 2.664264370000000, -0.085399850000000, -0.035334950000000 ] - [ -0.085399850000000, 2.762875620000000, -0.020400640000000 ] - [ -0.115045900000000, -0.066421780000000, 2.530819510000000 ]- # 2 (Ba) - [ 2.812181247079380, 0.000000001066269, 0.000000002534315 ] - [ 0.000000001334793, 2.614958742920620, 0.040801284342519 ] - [ 0.000000001064984, 0.132843561997773, 2.530819510000000 ]- # 3 (Ba) - [ 2.664264367920619, 0.085399848727875, 0.035334947465685 ] - [ 0.085399848871063, 2.762875622079381, -0.020400644342519 ] - [ 0.115045898935016, -0.066421781997773, 2.530819510000000 ]- # 4 (Ca) - [ 2.588831780000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.657151680000000, -0.156528680000000 ] - [ -0.000000000000000, 0.003842070000000, 2.415480760000000 ]- # 5 (Ca) - [ 2.640071705000000, -0.029583384513715, -0.135557813244023 ] - [ -0.029583384470297, 2.605911755000000, 0.078264339909762 ] - [ 0.003327330224513, -0.001921035002215, 2.415480760000000 ]- # 6 (Ca) - [ 2.640071705000000, 0.029583384445497, 0.135557813244023 ] - [ 0.029583384538516, 2.605911755000000, 0.078264340090238 ] - [ -0.003327330224513, -0.001921034997785, 2.415480760000000 ]- # 7 (C) - [ 2.819301120000000, 0.038719080000000, 0.000000000000000 ] - [ -0.038719080000000, 2.819301120000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.277039060000000 ]- # 8 (C) - [ 2.859599980000000, -0.024946580000000, 0.000000000000000 ] - [ 0.024946580000000, 2.859599980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.320108490000000 ]- # 9 (C) - [ 2.859599980000753, 0.024946579998696, 0.000000000000000 ] - [ -0.024946580001304, 2.859599979999247, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.320108490000000 ]- # 10 (C) - [ 2.834497410000000, -0.019414720000000, 0.000000000000000 ] - [ 0.019414720000000, 2.834497410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.307960670000000 ]- # 11 (C) - [ 2.834497410000586, 0.019414719998985, 0.000000000000000 ] - [ -0.019414720001015, 2.834497409999414, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.307960670000000 ]- # 12 (C) - [ 2.819301119998832, -0.038719079997977, 0.000000000000000 ] - [ 0.038719080002024, 2.819301120001168, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.277039060000000 ]- # 13 (O) - [ -1.521343140000000, 0.486019250000000, -0.073213320000000 ] - [ 0.498842540000000, -2.195932980000000, 0.087202660000000 ] - [ -0.092020930000000, 0.111015840000000, -0.957673960000000 ]- # 14 (O) - [ -1.600827856042849, 0.544733061294741, 0.038913058848128 ] - [ 0.531909772951156, -2.116448263957151, -0.107005925040441 ] - [ 0.050132072829719, -0.135200382962465, -0.957673960000000 ]- # 15 (O) - [ -2.340878510000000, -0.081054570000000, -0.126383110000000 ] - [ -0.083511200000000, -1.353665290000000, 0.013175060000000 ] - [ -0.094426700000000, 0.001148370000000, -0.921240300000000 ]- # 16 (O) - [ -2.306714850000000, 0.064711330000000, -0.219978950000000 ] - [ 0.016865370000000, -1.293625960000000, 0.027618800000000 ] - [ -0.134876700000000, 0.018703930000000, -0.895938610000000 ]- # 17 (O) - [ -1.600827855317618, -0.544733061294740, -0.038913058848128 ] - 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