# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70853f33-d23d-4982-a536-656c4e741098/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 SrTeO3 / P2_1/c (14) / materials id 972117](https://mdr.nims.go.jp/datasets/2fb07f15-71e9-4290-8e78-96e7113c5f14) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.734749870000000, 0.000000000000000, 0.093400050000000 ] # a - [ 0.000000000000000, 7.192225890000000, 0.000000000000000 ] # b - [ -5.016674870000000, 0.000000000000000, 6.868567750000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.637609930000000, 0.373333260000000, 0.368514390000000 ] mass: 87.620000 - symbol: Sr # 2 coordinates: [ 0.362390070000000, 0.873333260000000, 0.131485610000000 ] mass: 87.620000 - symbol: Sr # 3 coordinates: [ 0.362390070000000, 0.626666740000000, 0.631485610000000 ] mass: 87.620000 - symbol: Sr # 4 coordinates: [ 0.637609930000000, 0.126666740000000, 0.868514390000000 ] mass: 87.620000 - symbol: Te # 5 coordinates: [ 0.123181850000000, 0.171865460000000, 0.402070580000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.876818150000000, 0.671865460000000, 0.097929420000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.876818150000000, 0.828134540000000, 0.597929420000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.123181850000000, 0.328134540000000, 0.902070580000000 ] mass: 127.600000 - symbol: O # 9 coordinates: [ 0.416241900000000, 0.188903000000000, 0.024639830000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.583758100000000, 0.688903000000000, 0.475360170000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.583758100000000, 0.811097000000000, 0.975360170000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.416241900000000, 0.311097000000000, 0.524639830000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.095724810000000, 0.084462160000000, 0.180671600000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.904275190000000, 0.584462160000000, 0.319328400000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.904275190000000, 0.915537840000000, 0.819328400000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.095724810000000, 0.415537840000000, 0.680671600000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.269429180000000, 0.969550860000000, 0.572654670000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.730570820000000, 0.469550860000000, 0.927345330000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.730570820000000, 0.030449140000000, 0.427345330000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.269429180000000, 0.530449140000000, 0.072654670000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.146994674635070, 0.000000000000000, 0.107362192105564 ] # a* - [ 0.000000000000000, 0.139039014526837, 0.000000000000000 ] # b* - [ -0.001998860673777, 0.000000000000000, 0.144130829296869 ] # c*unit_cell: lattice: - [ 6.734749870000000, 0.000000000000000, 0.093400050000000 ] # a - [ 0.000000000000000, 7.192225890000000, 0.000000000000000 ] # b - [ -5.016674870000000, 0.000000000000000, 6.868567750000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.637609930000000, 0.373333260000000, 0.368514390000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.362390070000000, 0.873333260000000, 0.131485610000000 ] mass: 87.620000 reduced_to: 2 - symbol: Sr # 3 coordinates: [ 0.362390070000000, 0.626666740000000, 0.631485610000000 ] mass: 87.620000 reduced_to: 3 - symbol: Sr # 4 coordinates: [ 0.637609930000000, 0.126666740000000, 0.868514390000000 ] mass: 87.620000 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.123181850000000, 0.171865460000000, 0.402070580000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.876818150000000, 0.671865460000000, 0.097929420000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.876818150000000, 0.828134540000000, 0.597929420000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.123181850000000, 0.328134540000000, 0.902070580000000 ] mass: 127.600000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.416241900000000, 0.188903000000000, 0.024639830000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.583758100000000, 0.688903000000000, 0.475360170000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.583758100000000, 0.811097000000000, 0.975360170000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.416241900000000, 0.311097000000000, 0.524639830000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.095724810000000, 0.084462160000000, 0.180671600000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.904275190000000, 0.584462160000000, 0.319328400000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.904275190000000, 0.915537840000000, 0.819328400000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.095724810000000, 0.415537840000000, 0.680671600000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.269429180000000, 0.969550860000000, 0.572654670000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.730570820000000, 0.469550860000000, 0.927345330000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.730570820000000, 0.030449140000000, 0.427345330000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.269429180000000, 0.530449140000000, 0.072654670000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 13.469499740000000, 0.000000000000000, 0.186800100000000 ] # a - [ 0.000000000000000, 14.384451779999999, 0.000000000000000 ] # b - [ -5.016674870000000, 0.000000000000000, 6.868567750000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.318804965000000, 0.186666630000000, 0.368514390000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.818804965000000, 0.186666630000000, 0.368514390000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 3 coordinates: [ 0.318804965000000, 0.686666630000000, 0.368514390000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 4 coordinates: [ 0.818804965000000, 0.686666630000000, 0.368514390000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 5 coordinates: [ 0.181195035000000, 0.436666630000000, 0.131485610000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 6 coordinates: [ 0.681195035000000, 0.436666630000000, 0.131485610000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 7 coordinates: [ 0.181195035000000, 0.936666630000000, 0.131485610000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 8 coordinates: [ 0.681195035000000, 0.936666630000000, 0.131485610000000 ] mass: 87.620000 reduced_to: 5 - symbol: Sr # 9 coordinates: [ 0.181195035000000, 0.313333370000000, 0.631485610000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 10 coordinates: [ 0.681195035000000, 0.313333370000000, 0.631485610000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 11 coordinates: [ 0.181195035000000, 0.813333370000000, 0.631485610000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 12 coordinates: [ 0.681195035000000, 0.813333370000000, 0.631485610000000 ] mass: 87.620000 reduced_to: 9 - symbol: Sr # 13 coordinates: [ 0.318804965000000, 0.063333370000000, 0.868514390000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 14 coordinates: [ 0.818804965000000, 0.063333370000000, 0.868514390000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 15 coordinates: [ 0.318804965000000, 0.563333370000000, 0.868514390000000 ] mass: 87.620000 reduced_to: 13 - symbol: Sr # 16 coordinates: [ 0.818804965000000, 0.563333370000000, 0.868514390000000 ] mass: 87.620000 reduced_to: 13 - symbol: Te # 17 coordinates: [ 0.061590925000000, 0.085932730000000, 0.402070580000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.561590925000000, 0.085932730000000, 0.402070580000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 19 coordinates: [ 0.061590925000000, 0.585932730000000, 0.402070580000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.561590925000000, 0.585932730000000, 0.402070580000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 21 coordinates: [ 0.438409075000000, 0.335932730000000, 0.097929420000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.938409075000000, 0.335932730000000, 0.097929420000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.438409075000000, 0.835932730000000, 0.097929420000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.938409075000000, 0.835932730000000, 0.097929420000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.438409075000000, 0.414067270000000, 0.597929420000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 26 coordinates: [ 0.938409075000000, 0.414067270000000, 0.597929420000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 27 coordinates: [ 0.438409075000000, 0.914067270000000, 0.597929420000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 28 coordinates: [ 0.938409075000000, 0.914067270000000, 0.597929420000000 ] mass: 127.600000 reduced_to: 25 - symbol: Te # 29 coordinates: [ 0.061590925000000, 0.164067270000000, 0.902070580000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 30 coordinates: [ 0.561590925000000, 0.164067270000000, 0.902070580000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 31 coordinates: [ 0.061590925000000, 0.664067270000000, 0.902070580000000 ] mass: 127.600000 reduced_to: 29 - symbol: Te # 32 coordinates: [ 0.561590925000000, 0.664067270000000, 0.902070580000000 ] mass: 127.600000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.208120950000000, 0.094451500000000, 0.024639830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.708120950000000, 0.094451500000000, 0.024639830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.208120950000000, 0.594451500000000, 0.024639830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.708120950000000, 0.594451500000000, 0.024639830000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.291879050000000, 0.344451500000000, 0.475360170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.791879050000000, 0.344451500000000, 0.475360170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.291879050000000, 0.844451500000000, 0.475360170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.791879050000000, 0.844451500000000, 0.475360170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.291879050000000, 0.405548500000000, 0.975360170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.791879050000000, 0.405548500000000, 0.975360170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.291879050000000, 0.905548500000000, 0.975360170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.791879050000000, 0.905548500000000, 0.975360170000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.208120950000000, 0.155548500000000, 0.524639830000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.708120950000000, 0.155548500000000, 0.524639830000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.208120950000000, 0.655548500000000, 0.524639830000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.708120950000000, 0.655548500000000, 0.524639830000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.047862405000000, 0.042231080000000, 0.180671600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.547862405000000, 0.042231080000000, 0.180671600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.047862405000000, 0.542231080000000, 0.180671600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.547862405000000, 0.542231080000000, 0.180671600000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.452137595000000, 0.292231080000000, 0.319328400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.952137595000000, 0.292231080000000, 0.319328400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.452137595000000, 0.792231080000000, 0.319328400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.952137595000000, 0.792231080000000, 0.319328400000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.452137595000000, 0.457768920000000, 0.819328400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.952137595000000, 0.457768920000000, 0.819328400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.452137595000000, 0.957768920000000, 0.819328400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.952137595000000, 0.957768920000000, 0.819328400000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.047862405000000, 0.207768920000000, 0.680671600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.547862405000000, 0.207768920000000, 0.680671600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.047862405000000, 0.707768920000000, 0.680671600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.547862405000000, 0.707768920000000, 0.680671600000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.134714590000000, 0.484775430000000, 0.572654670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.634714590000000, 0.484775430000000, 0.572654670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.134714590000000, 0.984775430000000, 0.572654670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.634714590000000, 0.984775430000000, 0.572654670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.365285410000000, 0.234775430000000, 0.927345330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.865285410000000, 0.234775430000000, 0.927345330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.365285410000000, 0.734775430000000, 0.927345330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.865285410000000, 0.734775430000000, 0.927345330000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.365285410000000, 0.015224570000000, 0.427345330000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.865285410000000, 0.015224570000000, 0.427345330000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.365285410000000, 0.515224570000000, 0.427345330000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.865285410000000, 0.515224570000000, 0.427345330000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.134714590000000, 0.265224570000000, 0.072654670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.634714590000000, 0.265224570000000, 0.072654670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.134714590000000, 0.765224570000000, 0.072654670000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.634714590000000, 0.765224570000000, 0.072654670000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Sr) - [ 2.561030700000000, 0.200450330000000, 0.115358600000000 ] - [ 0.105880400000000, 2.758260370000000, -0.057243970000000 ] - [ 0.111654220000000, -0.240694750000000, 2.609940630000000 ]- # 2 (Sr) - [ 2.561030700000000, -0.200450330000000, 0.115358600000000 ] - [ -0.105880400000000, 2.758260370000000, 0.057243970000000 ] - [ 0.111654220000000, 0.240694750000000, 2.609940630000000 ]- # 3 (Sr) - [ 2.561030700000000, 0.200450330000000, 0.115358600000000 ] - [ 0.105880400000000, 2.758260370000000, -0.057243970000000 ] - [ 0.111654220000000, -0.240694750000000, 2.609940630000000 ]- # 4 (Sr) - [ 2.561030700000000, -0.200450330000000, 0.115358600000000 ] - [ -0.105880400000000, 2.758260370000000, 0.057243970000000 ] - [ 0.111654220000000, 0.240694750000000, 2.609940630000000 ]- # 5 (Te) - [ 2.722215700000000, 0.345996100000000, -0.523152160000000 ] - [ 0.368508540000000, 3.059511880000000, 0.180935700000000 ] - [ -0.502828550000000, 0.300425360000000, 3.470128420000000 ]- # 6 (Te) - [ 2.722215700000000, -0.345996100000000, -0.523152160000000 ] - [ -0.368508540000000, 3.059511880000000, -0.180935700000000 ] - [ -0.502828550000000, -0.300425360000000, 3.470128420000000 ]- # 7 (Te) - [ 2.722215700000000, 0.345996100000000, -0.523152160000000 ] - [ 0.368508540000000, 3.059511880000000, 0.180935700000000 ] - [ -0.502828550000000, 0.300425360000000, 3.470128420000000 ]- # 8 (Te) - [ 2.722215700000000, -0.345996100000000, -0.523152160000000 ] - [ -0.368508540000000, 3.059511880000000, -0.180935700000000 ] - [ -0.502828550000000, -0.300425360000000, 3.470128420000000 ]- # 9 (O) - [ -2.089917760000000, 0.447915890000000, -0.268531040000000 ] - [ 0.788891040000000, -1.945341320000000, 0.563745870000000 ] - [ -0.348267410000000, 0.305037520000000, -1.640347660000000 ]- # 10 (O) - [ -2.089917760000000, -0.447915890000000, -0.268531040000000 ] - [ -0.788891040000000, -1.945341320000000, -0.563745870000000 ] - [ -0.348267410000000, -0.305037520000000, -1.640347660000000 ]- # 11 (O) - [ -2.089917760000000, 0.447915890000000, -0.268531040000000 ] - [ 0.788891040000000, -1.945341320000000, 0.563745870000000 ] - [ -0.348267410000000, 0.305037520000000, -1.640347660000000 ]- # 12 (O) - [ -2.089917760000000, -0.447915890000000, -0.268531040000000 ] - [ -0.788891040000000, -1.945341320000000, -0.563745870000000 ] - [ -0.348267410000000, -0.305037520000000, -1.640347660000000 ]- # 13 (O) - [ -1.712884950000000, 0.273594810000000, 0.546860610000000 ] - [ 0.262257490000000, -1.559486660000000, -0.232792380000000 ] - [ 0.985809920000000, -0.620304650000000, -2.606431660000000 ]- # 14 (O) - [ -1.712884950000000, -0.273594810000000, 0.546860610000000 ] - [ -0.262257490000000, -1.559486660000000, 0.232792380000000 ] - [ 0.985809920000000, 0.620304650000000, -2.606431660000000 ]- # 15 (O) - [ -1.712884950000000, 0.273594810000000, 0.546860610000000 ] - [ 0.262257490000000, -1.559486660000000, -0.232792380000000 ] - [ 0.985809920000000, -0.620304650000000, -2.606431660000000 ]- # 16 (O) - [ -1.712884950000000, -0.273594810000000, 0.546860610000000 ] - 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