# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/963b4407-caea-4027-9127-09645738db01/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 Ca3(SiAs2)2 / P2_1/c (14) / materials id 540696](https://mdr.nims.go.jp/datasets/c7a54ef6-259e-411f-a8eb-bbb3d468193e) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.206936620000000, 0.000000000000000, 0.005268590000000 ] # a - [ 0.000000000000000, 17.489625019999998, 0.000000000000000 ] # b - [ -2.605315400000000, 0.000000000000000, 6.592982090000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.745584790000000, 0.939677910000000, 0.487982950000000 ] mass: 40.078000 - symbol: Ca # 2 coordinates: [ 0.254415210000000, 0.439677910000000, 0.012017050000000 ] mass: 40.078000 - symbol: Ca # 3 coordinates: [ 0.254415210000000, 0.060322090000000, 0.512017050000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.745584790000000, 0.560322090000000, 0.987982950000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.261314610000000, 0.939969250000000, 0.001702550000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.738685390000000, 0.439969250000000, 0.498297450000000 ] mass: 40.078000 - symbol: Ca # 7 coordinates: [ 0.738685390000000, 0.060030750000000, 0.998297450000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.261314610000000, 0.560030750000000, 0.501702550000000 ] mass: 40.078000 - symbol: Ca # 9 coordinates: [ 0.780194700000000, 0.816162720000000, 0.987267560000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.219805300000000, 0.316162720000000, 0.512732440000000 ] mass: 40.078000 - symbol: Ca # 11 coordinates: [ 0.219805300000000, 0.183837280000000, 0.012732440000000 ] mass: 40.078000 - symbol: Ca # 12 coordinates: [ 0.780194700000000, 0.683837280000000, 0.487267560000000 ] mass: 40.078000 - symbol: Si # 13 coordinates: [ 0.315505080000000, 0.740720010000000, 0.920040500000000 ] mass: 28.085500 - symbol: Si # 14 coordinates: [ 0.684494920000000, 0.240720010000000, 0.579959500000000 ] mass: 28.085500 - symbol: Si # 15 coordinates: [ 0.684494920000000, 0.259279990000000, 0.079959500000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.315505080000000, 0.759279990000000, 0.420040500000000 ] mass: 28.085500 - symbol: Si # 17 coordinates: [ 0.789163030000000, 0.371259720000000, 0.969930880000000 ] mass: 28.085500 - symbol: Si # 18 coordinates: [ 0.210836970000000, 0.871259720000000, 0.530069120000000 ] mass: 28.085500 - symbol: Si # 19 coordinates: [ 0.210836970000000, 0.628740280000000, 0.030069120000000 ] mass: 28.085500 - symbol: Si # 20 coordinates: [ 0.789163030000000, 0.128740280000000, 0.469930880000000 ] mass: 28.085500 - symbol: As # 21 coordinates: [ 0.506341740000000, 0.804037120000000, 0.229342680000000 ] mass: 74.921600 - symbol: As # 22 coordinates: [ 0.493658260000000, 0.304037120000000, 0.270657320000000 ] mass: 74.921600 - symbol: As # 23 coordinates: [ 0.493658260000000, 0.195962880000000, 0.770657320000000 ] mass: 74.921600 - symbol: As # 24 coordinates: [ 0.506341740000000, 0.695962880000000, 0.729342680000000 ] mass: 74.921600 - symbol: As # 25 coordinates: [ 0.033548040000000, 0.686951460000000, 0.222215540000000 ] mass: 74.921600 - symbol: As # 26 coordinates: [ 0.966451960000000, 0.186951460000000, 0.277784460000000 ] mass: 74.921600 - symbol: As # 27 coordinates: [ 0.966451960000000, 0.313048540000000, 0.777784460000000 ] mass: 74.921600 - symbol: As # 28 coordinates: [ 0.033548040000000, 0.813048540000000, 0.722215540000000 ] mass: 74.921600 - symbol: As # 29 coordinates: [ 0.006357280000000, 0.939566130000000, 0.248813030000000 ] mass: 74.921600 - symbol: As # 30 coordinates: [ 0.993642720000000, 0.439566130000000, 0.251186970000000 ] mass: 74.921600 - symbol: As # 31 coordinates: [ 0.993642720000000, 0.060433870000000, 0.751186970000000 ] mass: 74.921600 - symbol: As # 32 coordinates: [ 0.006357280000000, 0.560433870000000, 0.748813030000000 ] mass: 74.921600 - symbol: As # 33 coordinates: [ 0.500373900000000, 0.932523210000000, 0.743290620000000 ] mass: 74.921600 - symbol: As # 34 coordinates: [ 0.499626100000000, 0.432523210000000, 0.756709380000000 ] mass: 74.921600 - symbol: As # 35 coordinates: [ 0.499626100000000, 0.067476790000000, 0.256709380000000 ] mass: 74.921600 - symbol: As # 36 coordinates: [ 0.500373900000000, 0.567476790000000, 0.243290620000000 ] mass: 74.921600 reciprocal_lattice: # without 2pi - [ 0.138715136965615, 0.000000000000000, 0.054815359364889 ] # a* - [ 0.000000000000000, 0.057176754724956, 0.000000000000000 ] # b* - [ -0.000110850169694, 0.000000000000000, 0.151632627951793 ] # c*unit_cell: lattice: - [ 7.206936620000000, 0.000000000000000, 0.005268590000000 ] # a - [ 0.000000000000000, 17.489625019999998, 0.000000000000000 ] # b - [ -2.605315400000000, 0.000000000000000, 6.592982090000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.745584790000000, 0.939677910000000, 0.487982950000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.254415210000000, 0.439677910000000, 0.012017050000000 ] mass: 40.078000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.254415210000000, 0.060322090000000, 0.512017050000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.745584790000000, 0.560322090000000, 0.987982950000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.261314610000000, 0.939969250000000, 0.001702550000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.738685390000000, 0.439969250000000, 0.498297450000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.738685390000000, 0.060030750000000, 0.998297450000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.261314610000000, 0.560030750000000, 0.501702550000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ca # 9 coordinates: [ 0.780194700000000, 0.816162720000000, 0.987267560000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.219805300000000, 0.316162720000000, 0.512732440000000 ] mass: 40.078000 reduced_to: 10 - symbol: Ca # 11 coordinates: [ 0.219805300000000, 0.183837280000000, 0.012732440000000 ] mass: 40.078000 reduced_to: 11 - symbol: Ca # 12 coordinates: [ 0.780194700000000, 0.683837280000000, 0.487267560000000 ] mass: 40.078000 reduced_to: 12 - symbol: Si # 13 coordinates: [ 0.315505080000000, 0.740720010000000, 0.920040500000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.684494920000000, 0.240720010000000, 0.579959500000000 ] mass: 28.085500 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.684494920000000, 0.259279990000000, 0.079959500000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.315505080000000, 0.759279990000000, 0.420040500000000 ] mass: 28.085500 reduced_to: 16 - symbol: Si # 17 coordinates: [ 0.789163030000000, 0.371259720000000, 0.969930880000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.210836970000000, 0.871259720000000, 0.530069120000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.210836970000000, 0.628740280000000, 0.030069120000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.789163030000000, 0.128740280000000, 0.469930880000000 ] mass: 28.085500 reduced_to: 20 - symbol: As # 21 coordinates: [ 0.506341740000000, 0.804037120000000, 0.229342680000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.493658260000000, 0.304037120000000, 0.270657320000000 ] mass: 74.921600 reduced_to: 22 - symbol: As # 23 coordinates: [ 0.493658260000000, 0.195962880000000, 0.770657320000000 ] mass: 74.921600 reduced_to: 23 - symbol: As # 24 coordinates: [ 0.506341740000000, 0.695962880000000, 0.729342680000000 ] mass: 74.921600 reduced_to: 24 - symbol: As # 25 coordinates: [ 0.033548040000000, 0.686951460000000, 0.222215540000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.966451960000000, 0.186951460000000, 0.277784460000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.966451960000000, 0.313048540000000, 0.777784460000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.033548040000000, 0.813048540000000, 0.722215540000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.006357280000000, 0.939566130000000, 0.248813030000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.993642720000000, 0.439566130000000, 0.251186970000000 ] mass: 74.921600 reduced_to: 30 - symbol: As # 31 coordinates: [ 0.993642720000000, 0.060433870000000, 0.751186970000000 ] mass: 74.921600 reduced_to: 31 - symbol: As # 32 coordinates: [ 0.006357280000000, 0.560433870000000, 0.748813030000000 ] mass: 74.921600 reduced_to: 32 - symbol: As # 33 coordinates: [ 0.500373900000000, 0.932523210000000, 0.743290620000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.499626100000000, 0.432523210000000, 0.756709380000000 ] mass: 74.921600 reduced_to: 34 - symbol: As # 35 coordinates: [ 0.499626100000000, 0.067476790000000, 0.256709380000000 ] mass: 74.921600 reduced_to: 35 - symbol: As # 36 coordinates: [ 0.500373900000000, 0.567476790000000, 0.243290620000000 ] mass: 74.921600 reduced_to: 36supercell: lattice: - [ 14.413873239999999, 0.000000000000000, 0.010537180000000 ] # a - [ 0.000000000000000, 17.489625019999998, 0.000000000000000 ] # b - [ -5.210630800000000, 0.000000000000000, 13.185964179999999 ] # c points: - symbol: Ca # 1 coordinates: [ 0.372792395000000, 0.939677910000000, 0.243991475000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.872792395000000, 0.939677910000000, 0.243991475000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.372792395000000, 0.939677910000000, 0.743991475000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.872792395000000, 0.939677910000000, 0.743991475000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.127207605000000, 0.439677910000000, 0.006008525000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.627207605000000, 0.439677910000000, 0.006008525000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 7 coordinates: [ 0.127207605000000, 0.439677910000000, 0.506008525000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.627207605000000, 0.439677910000000, 0.506008525000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 9 coordinates: [ 0.127207605000000, 0.060322090000000, 0.256008525000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 10 coordinates: [ 0.627207605000000, 0.060322090000000, 0.256008525000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 11 coordinates: [ 0.127207605000000, 0.060322090000000, 0.756008525000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 12 coordinates: [ 0.627207605000000, 0.060322090000000, 0.756008525000000 ] mass: 40.078000 reduced_to: 9 - symbol: Ca # 13 coordinates: [ 0.372792395000000, 0.560322090000000, 0.493991475000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.872792395000000, 0.560322090000000, 0.493991475000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 15 coordinates: [ 0.372792395000000, 0.560322090000000, 0.993991475000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.872792395000000, 0.560322090000000, 0.993991475000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 17 coordinates: [ 0.130657305000000, 0.939969250000000, 0.000851275000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 18 coordinates: [ 0.630657305000000, 0.939969250000000, 0.000851275000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 19 coordinates: [ 0.130657305000000, 0.939969250000000, 0.500851275000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 20 coordinates: [ 0.630657305000000, 0.939969250000000, 0.500851275000000 ] mass: 40.078000 reduced_to: 17 - symbol: Ca # 21 coordinates: [ 0.369342695000000, 0.439969250000000, 0.249148725000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 22 coordinates: [ 0.869342695000000, 0.439969250000000, 0.249148725000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 23 coordinates: [ 0.369342695000000, 0.439969250000000, 0.749148725000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 24 coordinates: [ 0.869342695000000, 0.439969250000000, 0.749148725000000 ] mass: 40.078000 reduced_to: 21 - symbol: Ca # 25 coordinates: [ 0.369342695000000, 0.060030750000000, 0.499148725000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.869342695000000, 0.060030750000000, 0.499148725000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.369342695000000, 0.060030750000000, 0.999148725000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.869342695000000, 0.060030750000000, 0.999148725000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.130657305000000, 0.560030750000000, 0.250851275000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 30 coordinates: [ 0.630657305000000, 0.560030750000000, 0.250851275000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 31 coordinates: [ 0.130657305000000, 0.560030750000000, 0.750851275000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 32 coordinates: [ 0.630657305000000, 0.560030750000000, 0.750851275000000 ] mass: 40.078000 reduced_to: 29 - symbol: Ca # 33 coordinates: [ 0.390097350000000, 0.816162720000000, 0.493633780000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 34 coordinates: [ 0.890097350000000, 0.816162720000000, 0.493633780000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 35 coordinates: [ 0.390097350000000, 0.816162720000000, 0.993633780000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 36 coordinates: [ 0.890097350000000, 0.816162720000000, 0.993633780000000 ] mass: 40.078000 reduced_to: 33 - symbol: Ca # 37 coordinates: [ 0.109902650000000, 0.316162720000000, 0.256366220000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.609902650000000, 0.316162720000000, 0.256366220000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.109902650000000, 0.316162720000000, 0.756366220000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.609902650000000, 0.316162720000000, 0.756366220000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.109902650000000, 0.183837280000000, 0.006366220000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 42 coordinates: [ 0.609902650000000, 0.183837280000000, 0.006366220000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 43 coordinates: [ 0.109902650000000, 0.183837280000000, 0.506366220000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 44 coordinates: [ 0.609902650000000, 0.183837280000000, 0.506366220000000 ] mass: 40.078000 reduced_to: 41 - symbol: Ca # 45 coordinates: [ 0.390097350000000, 0.683837280000000, 0.243633780000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 46 coordinates: [ 0.890097350000000, 0.683837280000000, 0.243633780000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 47 coordinates: [ 0.390097350000000, 0.683837280000000, 0.743633780000000 ] mass: 40.078000 reduced_to: 45 - symbol: Ca # 48 coordinates: [ 0.890097350000000, 0.683837280000000, 0.743633780000000 ] mass: 40.078000 reduced_to: 45 - symbol: Si # 49 coordinates: [ 0.157752540000000, 0.740720010000000, 0.460020250000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 50 coordinates: [ 0.657752540000000, 0.740720010000000, 0.460020250000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 51 coordinates: [ 0.157752540000000, 0.740720010000000, 0.960020250000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 52 coordinates: [ 0.657752540000000, 0.740720010000000, 0.960020250000000 ] mass: 28.085500 reduced_to: 49 - symbol: Si # 53 coordinates: [ 0.342247460000000, 0.240720010000000, 0.289979750000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 54 coordinates: [ 0.842247460000000, 0.240720010000000, 0.289979750000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 55 coordinates: [ 0.342247460000000, 0.240720010000000, 0.789979750000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 56 coordinates: [ 0.842247460000000, 0.240720010000000, 0.789979750000000 ] mass: 28.085500 reduced_to: 53 - symbol: Si # 57 coordinates: [ 0.342247460000000, 0.259279990000000, 0.039979750000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 58 coordinates: [ 0.842247460000000, 0.259279990000000, 0.039979750000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 59 coordinates: [ 0.342247460000000, 0.259279990000000, 0.539979750000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 60 coordinates: [ 0.842247460000000, 0.259279990000000, 0.539979750000000 ] mass: 28.085500 reduced_to: 57 - symbol: Si # 61 coordinates: [ 0.157752540000000, 0.759279990000000, 0.210020250000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 62 coordinates: [ 0.657752540000000, 0.759279990000000, 0.210020250000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 63 coordinates: [ 0.157752540000000, 0.759279990000000, 0.710020250000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 64 coordinates: [ 0.657752540000000, 0.759279990000000, 0.710020250000000 ] mass: 28.085500 reduced_to: 61 - symbol: Si # 65 coordinates: [ 0.394581515000000, 0.371259720000000, 0.484965440000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.894581515000000, 0.371259720000000, 0.484965440000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.394581515000000, 0.371259720000000, 0.984965440000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.894581515000000, 0.371259720000000, 0.984965440000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.105418485000000, 0.871259720000000, 0.265034560000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.605418485000000, 0.871259720000000, 0.265034560000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.105418485000000, 0.871259720000000, 0.765034560000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.605418485000000, 0.871259720000000, 0.765034560000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.105418485000000, 0.628740280000000, 0.015034560000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.605418485000000, 0.628740280000000, 0.015034560000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.105418485000000, 0.628740280000000, 0.515034560000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.605418485000000, 0.628740280000000, 0.515034560000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.394581515000000, 0.128740280000000, 0.234965440000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.894581515000000, 0.128740280000000, 0.234965440000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.394581515000000, 0.128740280000000, 0.734965440000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.894581515000000, 0.128740280000000, 0.734965440000000 ] mass: 28.085500 reduced_to: 77 - symbol: As # 81 coordinates: [ 0.253170870000000, 0.804037120000000, 0.114671340000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 82 coordinates: [ 0.753170870000000, 0.804037120000000, 0.114671340000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 83 coordinates: [ 0.253170870000000, 0.804037120000000, 0.614671340000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 84 coordinates: [ 0.753170870000000, 0.804037120000000, 0.614671340000000 ] mass: 74.921600 reduced_to: 81 - symbol: As # 85 coordinates: [ 0.246829130000000, 0.304037120000000, 0.135328660000000 ] mass: 74.921600 reduced_to: 85 - symbol: As # 86 coordinates: [ 0.746829130000000, 0.304037120000000, 0.135328660000000 ] mass: 74.921600 reduced_to: 85 - 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