# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/623d7a3d-efaa-48c5-8701-ba41dce7e48d/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 Tl2S / R3 (146) / materials id 667](https://mdr.nims.go.jp/datasets/d55e571c-9619-4a7a-b2ea-89e7845b3954)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R3"  number: 146  Hall_symbol: "R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.042092863333338,     3.488403349999996,     5.899239206666660 ] # a  - [    -6.042092346666660,     3.488404229999996,     5.899239206666660 ] # b  - [    -0.000000516666660,    -6.976807580000003,     5.899239206666660 ] # c  points:  - symbol: S  # 1    coordinates: [  0.655997970000000,  0.980084270000001,  0.303640490000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.980084270000000,  0.303640490000001,  0.655997970000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.303640490000000,  0.655997970000001,  0.980084270000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.369458940000000,  0.028647270000000,  0.684205960000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.028647290000000,  0.684205940000000,  0.369458940000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.684205960000000,  0.369458920000000,  0.028647290000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.640298450000000,  0.640298460000001,  0.640298450000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.307952650000000,  0.307952660000003,  0.307952650000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.034721830000000,  0.034721840000002,  0.034721830000000 ]    mass: 32.065000  - symbol: Tl # 10    coordinates: [  0.970494360000000,  0.999907740000001,  0.348076570000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.348076570000000,  0.970494350000001,  0.999907750000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.999907750000000,  0.348076560000001,  0.970494360000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.293327840000000,  0.338371170000000,  0.623919020000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.623919020000000,  0.293327840000000,  0.338371170000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.338371170000000,  0.623919020000000,  0.293327840000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.624941130000000,  0.678348210000001,  0.954994840000000 ]    mass: 204.383300  - symbol: Tl # 17    coordinates: [  0.954994840000000,  0.624941140000001,  0.678348200000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.678348200000000,  0.954994850000001,  0.624941130000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.325893750000000,  0.707398340000001,  0.663520430000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.707398350000000,  0.663520420000001,  0.325893750000000 ]    mass: 204.383300  - symbol: Tl # 21    coordinates: [  0.663520430000000,  0.325893740000001,  0.707398350000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.994347190000000,  0.371733690000003,  0.341254780000000 ]    mass: 204.383300  - symbol: Tl # 23    coordinates: [  0.371733680000000,  0.341254790000003,  0.994347190000000 ]    mass: 204.383300  - symbol: Tl # 24    coordinates: [  0.341254780000000,  0.994347200000003,  0.371733680000000 ]    mass: 204.383300  - symbol: Tl # 25    coordinates: [  0.719417590000000,  0.049792600000003,  0.994852800000000 ]    mass: 204.383300  - symbol: Tl # 26    coordinates: [  0.049792590000000,  0.994852810000003,  0.719417590000000 ]    mass: 204.383300  - symbol: Tl # 27    coordinates: [  0.994852800000000,  0.719417600000003,  0.049792590000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.082752790086048,     0.047777337522289,     0.056504461279793 ] # a*  - [    -0.082752783127521,     0.047777349778785,     0.056504461279793 ] # b*  - [    -0.000000006958527,    -0.095554687301074,     0.056504461279793 ] # c*unit_cell:  lattice:  - [    12.084185209999999,    -0.000000880000000,     0.000000000000000 ] # a  - [    -6.042091830000000,    10.465211810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.697717619999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.342757060000000,  0.009600420000000,  0.313240910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666843360000000,  0.657242940000000,  0.313240910000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.990399580000000,  0.333156640000000,  0.313240910000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.342021550000000,  0.343231430000000,  0.027437390000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.001209900000000,  0.657978450000000,  0.027437390000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.656768570000000,  0.998790100000000,  0.027437390000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.306965120000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.974619320000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.701388500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.009423730000000,  0.342933750000000,  0.646574240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.333510020000000,  0.990576270000000,  0.646574240000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 12    coordinates: [  0.657066250000000,  0.666489980000000,  0.646574240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 13    coordinates: [  0.008688220000000,  0.676564760000000,  0.360770730000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 14    coordinates: [  0.667876560000000,  0.991311780000000,  0.360770730000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 15    coordinates: [  0.323435240000000,  0.332123440000000,  0.360770730000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.640298450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.307952660000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.034721840000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 19    coordinates: [  0.676090400000000,  0.676267080000000,  0.979907570000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 20    coordinates: [  0.000176690000000,  0.323909600000000,  0.979907570000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 21    coordinates: [  0.323732920000000,  0.999823310000000,  0.979907570000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 22    coordinates: [  0.675354880000000,  0.009898090000000,  0.694104060000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 23    coordinates: [  0.334543230000000,  0.324645120000000,  0.694104060000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 24    coordinates: [  0.990101910000000,  0.665456770000000,  0.694104060000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 25    coordinates: [  0.666666670000000,  0.333333330000000,  0.973631790000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.641285990000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.368055170000000 ]    mass: 32.065000    reduced_to: 9  - symbol: Tl # 28    coordinates: [  0.531001470000000,  0.091416320000000,  0.439492890000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 29    coordinates: [  0.908583680000000,  0.439585140000000,  0.439492890000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 30    coordinates: [  0.560414860000000,  0.468998530000000,  0.439492890000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 31    coordinates: [  0.208121830000000,  0.461286990000000,  0.085206010000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 32    coordinates: [  0.538713010000000,  0.746834840000000,  0.085206010000000 ]    mass: 204.383300    reduced_to: 32  - symbol: Tl # 33    coordinates: [  0.253165160000000,  0.791878170000000,  0.085206010000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 34    coordinates: [  0.205513070000000,  0.464433220000000,  0.419428060000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 35    coordinates: [  0.535566780000000,  0.741079860000000,  0.419428060000000 ]    mass: 204.383300    reduced_to: 35  - symbol: Tl # 36    coordinates: [  0.258920140000000,  0.794486930000000,  0.419428060000000 ]    mass: 204.383300    reduced_to: 36  - symbol: Tl # 37    coordinates: [  0.093622910000000,  0.568750410000000,  0.232270840000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 38    coordinates: [  0.475127510000000,  0.906377090000000,  0.232270840000000 ]    mass: 204.383300    reduced_to: 38  - symbol: Tl # 39    coordinates: [  0.431249590000000,  0.524872490000000,  0.232270840000000 ]    mass: 204.383300    reduced_to: 39  - symbol: Tl # 40    coordinates: [  0.091901970000000,  0.561190440000000,  0.902445220000000 ]    mass: 204.383300    reduced_to: 40  - symbol: Tl # 41    coordinates: [  0.469288460000000,  0.908098030000000,  0.902445220000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 42    coordinates: [  0.438809560000000,  0.530711540000000,  0.902445220000000 ]    mass: 204.383300    reduced_to: 42  - symbol: Tl # 43    coordinates: [  0.798063260000000,  0.926501530000000,  0.921354330000000 ]    mass: 204.383300    reduced_to: 43  - symbol: Tl # 44    coordinates: [  0.128438260000000,  0.201936740000000,  0.921354330000000 ]    mass: 204.383300    reduced_to: 44  - symbol: Tl # 45    coordinates: [  0.073498470000000,  0.871561740000000,  0.921354330000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 46    coordinates: [  0.197668140000000,  0.424749650000000,  0.772826230000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 47    coordinates: [  0.575250350000000,  0.772918480000000,  0.772826230000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 48    coordinates: [  0.227081520000000,  0.802331860000000,  0.772826230000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 49    coordinates: [  0.874788500000000,  0.794620330000000,  0.418539340000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 50    coordinates: [  0.205379670000000,  0.080168170000000,  0.418539340000000 ]    mass: 204.383300    reduced_to: 32  - symbol: Tl # 51    coordinates: [  0.919831830000000,  0.125211500000000,  0.418539340000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 52    coordinates: [  0.872179740000000,  0.797766560000000,  0.752761390000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 53    coordinates: [  0.202233440000000,  0.074413190000000,  0.752761390000000 ]    mass: 204.383300    reduced_to: 35  - symbol: Tl # 54    coordinates: [  0.925586810000000,  0.127820260000000,  0.752761390000000 ]    mass: 204.383300    reduced_to: 36  - symbol: Tl # 55    coordinates: [  0.760289570000000,  0.902083750000000,  0.565604170000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 56    coordinates: [  0.141794170000000,  0.239710430000000,  0.565604170000000 ]    mass: 204.383300    reduced_to: 38  - symbol: Tl # 57    coordinates: [  0.097916250000000,  0.858205830000000,  0.565604170000000 ]    mass: 204.383300    reduced_to: 39  - symbol: Tl # 58    coordinates: [  0.758568640000000,  0.894523770000000,  0.235778550000000 ]    mass: 204.383300    reduced_to: 40  - symbol: Tl # 59    coordinates: [  0.135955120000000,  0.241431360000000,  0.235778550000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 60    coordinates: [  0.105476230000000,  0.864044880000000,  0.235778550000000 ]    mass: 204.383300    reduced_to: 42  - symbol: Tl # 61    coordinates: [  0.464729920000000,  0.259834860000000,  0.254687670000000 ]    mass: 204.383300    reduced_to: 43  - symbol: Tl # 62    coordinates: [  0.795104930000000,  0.535270080000000,  0.254687670000000 ]    mass: 204.383300    reduced_to: 44  - symbol: Tl # 63    coordinates: [  0.740165140000000,  0.204895070000000,  0.254687670000000 ]    mass: 204.383300    reduced_to: 45  - symbol: Tl # 64    coordinates: [  0.864334800000000,  0.758082980000000,  0.106159560000000 ]    mass: 204.383300    reduced_to: 28  - symbol: Tl # 65    coordinates: [  0.241917020000000,  0.106251810000000,  0.106159560000000 ]    mass: 204.383300    reduced_to: 29  - symbol: Tl # 66    coordinates: [  0.893748190000000,  0.135665200000000,  0.106159560000000 ]    mass: 204.383300    reduced_to: 30  - symbol: Tl # 67    coordinates: [  0.541455170000000,  0.127953660000000,  0.751872670000000 ]    mass: 204.383300    reduced_to: 31  - symbol: Tl # 68    coordinates: [  0.872046340000000,  0.413501510000000,  0.751872670000000 ]    mass: 204.383300    reduced_to: 32  - symbol: Tl # 69    coordinates: [  0.586498490000000,  0.458544830000000,  0.751872670000000 ]    mass: 204.383300    reduced_to: 33  - symbol: Tl # 70    coordinates: [  0.538846400000000,  0.131099890000000,  0.086094720000000 ]    mass: 204.383300    reduced_to: 34  - symbol: Tl # 71    coordinates: [  0.868900110000000,  0.407746520000000,  0.086094720000000 ]    mass: 204.383300    reduced_to: 35  - symbol: Tl # 72    coordinates: [  0.592253480000000,  0.461153600000000,  0.086094720000000 ]    mass: 204.383300    reduced_to: 36  - symbol: Tl # 73    coordinates: [  0.426956240000000,  0.235417080000000,  0.898937510000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 74    coordinates: [  0.808460840000000,  0.573043760000000,  0.898937510000000 ]    mass: 204.383300    reduced_to: 38  - symbol: Tl # 75    coordinates: [  0.764582920000000,  0.191539160000000,  0.898937510000000 ]    mass: 204.383300    reduced_to: 39  - symbol: Tl # 76    coordinates: [  0.425235310000000,  0.227857110000000,  0.569111880000000 ]    mass: 204.383300    reduced_to: 40  - symbol: Tl # 77    coordinates: [  0.802621790000000,  0.574764690000000,  0.569111880000000 ]    mass: 204.383300    reduced_to: 41  - symbol: Tl # 78    coordinates: [  0.772142890000000,  0.197378210000000,  0.569111880000000 ]    mass: 204.383300    reduced_to: 42  - symbol: Tl # 79    coordinates: [  0.131396590000000,  0.593168200000000,  0.588021000000000 ]    mass: 204.383300    reduced_to: 43  - symbol: Tl # 80    coordinates: [  0.461771590000000,  0.868603410000000,  0.588021000000000 ]    mass: 204.383300    reduced_to: 44  - symbol: Tl # 81    coordinates: [  0.406831800000000,  0.538228410000000,  0.588021000000000 ]    mass: 204.383300    reduced_to: 45supercell:  lattice:  - [    12.084185209999999,    -0.000000880000000,     0.000000000000000 ] # a  - [    -6.042091830000000,    10.465211810000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.697717619999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.342757060000000,  0.009600420000000,  0.313240910000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.666843360000000,  0.657242940000000,  0.313240910000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.990399580000000,  0.333156640000000,  0.313240910000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.342021550000000,  0.343231430000000,  0.027437390000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.001209900000000,  0.657978450000000,  0.027437390000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.656768570000000,  0.998790100000000,  0.027437390000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.306965120000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.974619320000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.701388500000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.009423730000000,  0.342933750000000,  0.646574240000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 11    coordinates: [  0.333510020000000,  0.990576270000000,  0.646574240000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 12    coordinates: [  0.657066250000000,  0.666489980000000,  0.646574240000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 13    coordinates: [  0.008688220000000,  0.676564760000000,  0.360770730000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 14    coordinates: [  0.667876560000000,  0.991311780000000,  0.360770730000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 15    coordinates: [  0.323435240000000,  0.332123440000000,  0.360770730000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.640298450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.307952660000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.034721840000000 ]    mass: 32.065000    reduced_to: 9  - 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