# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0ce76809-e7ff-4161-93f1-1f2595109d53/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 Ba3Si6N4O9 / P3 (143) / materials id 554885](https://mdr.nims.go.jp/datasets/681c8256-0f1e-4336-969a-d2bf97f9e0b0) ## 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: "P3" number: 143 Hall_symbol: "P 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.265249230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.632624630000000, 6.291890390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.779431590000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.690075880000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.558657900000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749117440000000 ] mass: 137.327000 - symbol: Si # 4 coordinates: [ 0.593123240000000, 0.710306540000000, 0.257121300000000 ] mass: 28.085500 - symbol: Si # 5 coordinates: [ 0.880254850000000, 0.586773430000000, 0.043329380000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.413226570000000, 0.293481420000000, 0.043329380000000 ] mass: 28.085500 - symbol: Si # 7 coordinates: [ 0.706518580000000, 0.119745150000000, 0.043329380000000 ] mass: 28.085500 - symbol: Si # 8 coordinates: [ 0.117183310000000, 0.406876760000000, 0.257121300000000 ] mass: 28.085500 - symbol: Si # 9 coordinates: [ 0.289693460000000, 0.882816690000000, 0.257121300000000 ] mass: 28.085500 - symbol: N # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.094705700000000 ] mass: 14.006700 - symbol: N # 11 coordinates: [ 0.091773210000000, 0.627641730000000, 0.192697120000000 ] mass: 14.006700 - symbol: N # 12 coordinates: [ 0.372358270000000, 0.464131480000000, 0.192697120000000 ] mass: 14.006700 - symbol: N # 13 coordinates: [ 0.535868520000000, 0.908226790000000, 0.192697120000000 ] mass: 14.006700 - symbol: O # 14 coordinates: [ 0.785612870000000, 0.745353400000000, 0.102526470000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.959740520000000, 0.214387130000000, 0.102526470000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.947103060000000, 0.622042380000000, 0.814013610000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.377957620000000, 0.325060710000000, 0.814013610000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.057298120000000, 0.347989720000000, 0.485416450000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.674939290000000, 0.052896940000000, 0.814013610000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.652010280000000, 0.709308400000000, 0.485416450000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.290691600000000, 0.942701880000000, 0.485416450000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.254646600000000, 0.040259480000000, 0.102526470000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.137641527268019, 0.079467373249111, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.158934745841941, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.147504991638982 ] # c*unit_cell: lattice: - [ 7.265249230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.632624630000000, 6.291890390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.779431590000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.690075880000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.558657900000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.749117440000000 ] mass: 137.327000 reduced_to: 3 - symbol: Si # 4 coordinates: [ 0.593123240000000, 0.710306540000000, 0.257121300000000 ] mass: 28.085500 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.880254850000000, 0.586773430000000, 0.043329380000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.413226570000000, 0.293481420000000, 0.043329380000000 ] mass: 28.085500 reduced_to: 6 - symbol: Si # 7 coordinates: [ 0.706518580000000, 0.119745150000000, 0.043329380000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.117183310000000, 0.406876760000000, 0.257121300000000 ] mass: 28.085500 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.289693460000000, 0.882816690000000, 0.257121300000000 ] mass: 28.085500 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.094705700000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.091773210000000, 0.627641730000000, 0.192697120000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.372358270000000, 0.464131480000000, 0.192697120000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.535868520000000, 0.908226790000000, 0.192697120000000 ] mass: 14.006700 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.785612870000000, 0.745353400000000, 0.102526470000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.959740520000000, 0.214387130000000, 0.102526470000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.947103060000000, 0.622042380000000, 0.814013610000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.377957620000000, 0.325060710000000, 0.814013610000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.057298120000000, 0.347989720000000, 0.485416450000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.674939290000000, 0.052896940000000, 0.814013610000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.652010280000000, 0.709308400000000, 0.485416450000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.290691600000000, 0.942701880000000, 0.485416450000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.254646600000000, 0.040259480000000, 0.102526470000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 7.265249230000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.632624630000000, 6.291890390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.558863179999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.345037940000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.845037940000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.279328950000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.779328950000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.374558720000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874558720000000 ] mass: 137.327000 reduced_to: 5 - symbol: Si # 7 coordinates: [ 0.593123240000000, 0.710306540000000, 0.128560650000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 8 coordinates: [ 0.593123240000000, 0.710306540000000, 0.628560650000000 ] mass: 28.085500 reduced_to: 7 - symbol: Si # 9 coordinates: [ 0.880254850000000, 0.586773430000000, 0.021664690000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.880254850000000, 0.586773430000000, 0.521664690000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.413226570000000, 0.293481420000000, 0.021664690000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 12 coordinates: [ 0.413226570000000, 0.293481420000000, 0.521664690000000 ] mass: 28.085500 reduced_to: 11 - symbol: Si # 13 coordinates: [ 0.706518580000000, 0.119745150000000, 0.021664690000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 14 coordinates: [ 0.706518580000000, 0.119745150000000, 0.521664690000000 ] mass: 28.085500 reduced_to: 13 - symbol: Si # 15 coordinates: [ 0.117183310000000, 0.406876760000000, 0.128560650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.117183310000000, 0.406876760000000, 0.628560650000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.289693460000000, 0.882816690000000, 0.128560650000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.289693460000000, 0.882816690000000, 0.628560650000000 ] mass: 28.085500 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.047352850000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.547352850000000 ] mass: 14.006700 reduced_to: 19 - symbol: N # 21 coordinates: [ 0.091773210000000, 0.627641730000000, 0.096348560000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.091773210000000, 0.627641730000000, 0.596348560000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.372358270000000, 0.464131480000000, 0.096348560000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 24 coordinates: [ 0.372358270000000, 0.464131480000000, 0.596348560000000 ] mass: 14.006700 reduced_to: 23 - symbol: N # 25 coordinates: [ 0.535868520000000, 0.908226790000000, 0.096348560000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.535868520000000, 0.908226790000000, 0.596348560000000 ] mass: 14.006700 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.785612870000000, 0.745353400000000, 0.051263235000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.785612870000000, 0.745353400000000, 0.551263235000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.959740520000000, 0.214387130000000, 0.051263235000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.959740520000000, 0.214387130000000, 0.551263235000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.947103060000000, 0.622042380000000, 0.407006805000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.947103060000000, 0.622042380000000, 0.907006805000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.377957620000000, 0.325060710000000, 0.407006805000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.377957620000000, 0.325060710000000, 0.907006805000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.057298120000000, 0.347989720000000, 0.242708225000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.057298120000000, 0.347989720000000, 0.742708225000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.674939290000000, 0.052896940000000, 0.407006805000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.674939290000000, 0.052896940000000, 0.907006805000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.652010280000000, 0.709308400000000, 0.242708225000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.652010280000000, 0.709308400000000, 0.742708225000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.290691600000000, 0.942701880000000, 0.242708225000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.290691600000000, 0.942701880000000, 0.742708225000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.254646600000000, 0.040259480000000, 0.051263235000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.254646600000000, 0.040259480000000, 0.551263235000000 ] mass: 15.999400 reduced_to: 43born_effective_charge:- # 1 (Ba) - [ 2.908686410000000, 0.050206470000000, 0.000000000000000 ] - [ -0.050206470000000, 2.908686410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.530755110000000 ]- # 2 (Ba) - [ 2.576940630000000, -0.020820060000000, 0.000000000000000 ] - [ 0.020820060000000, 2.576940630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.844255280000000 ]- # 3 (Ba) - [ 2.660089900000000, -0.016371880000000, 0.000000000000000 ] - [ 0.016371880000000, 2.660089900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.683104330000000 ]- # 4 (Si) - [ 3.041578350000000, -0.159625540000000, 0.019885880000000 ] - [ -0.417919040000000, 3.127340740000000, 0.102723340000000 ] - [ 0.207106840000000, 0.001706200000000, 2.942257060000000 ]- # 5 (Si) - [ 3.527093480000000, 0.099685410000000, 0.181783730000000 ] - [ 0.392148010000000, 2.918478050000000, -0.054023090000000 ] - [ 0.011890930000000, -0.001272930000000, 2.852154680000000 ]- # 6 (Si) - [ 3.283602025936891, -0.532727864791477, -0.044106496353278 ] - [ -0.240265267561726, 3.161969504063109, 0.184440873486530 ] - [ -0.004843075305908, 0.010934312438892, 2.852154680000000 ]- # 7 (Si) - [ 2.857661790108964, -0.005651441535275, -0.137677233646722 ] - [ 0.286811155004801, 3.587909739891036, -0.130417783486530 ] - [ -0.007047854694092, -0.009661382438892, 2.852154680000000 ]- # 8 (Si) - [ 3.355984280944872, 0.236396689552110, 0.079018081847342 ] - [ -0.021896807941051, 2.812934809055129, -0.068583347066436 ] - [ -0.102075807026585, -0.180212884512838, 2.942257060000000 ]- # 9 (Si) - [ 2.855816003131462, 0.310669098546013, -0.098903961847342 ] - [ 0.052375598857027, 3.313103086868538, -0.034139992933564 ] - [ -0.105031032973414, 0.178506684512838, 2.942257060000000 ]- # 10 (N) - [ -2.605534470000000, 0.074924290000000, 0.000000000000000 ] - [ -0.074924290000000, -2.605534470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.604596090000000 ]- # 11 (N) - [ -2.489760990000000, -0.197354350000000, -0.542702530000000 ] - [ -0.180100160000000, -2.614166810000000, -0.115963150000000 ] - [ -0.487033020000000, -0.091801610000000, -1.768783650000000 ]- # 12 (N) - [ -2.746507952195158, 0.031867232605405, 0.371778297554614 ] - [ 0.049121421964514, -2.357419847804841, -0.412012603036652 ] - [ 0.323019037475004, -0.375882162454745, -1.768783650000000 ]- # 13 (N) - [ -2.419622757743139, 0.139605832152036, 0.170924232445387 ] - [ 0.156860023343904, -2.684305042256860, 0.527975753036652 ] - [ 0.164013982524996, 0.467683772454745, -1.768783650000000 ]- # 14 (O) - [ -2.616386870000000, 0.429690150000000, 0.727810370000000 ] - [ 0.426620800000000, -1.593886380000000, -0.079787530000000 ] - [ 0.629784690000000, -0.056247550000000, -1.531670930000000 ]- # 15 (O) - [ -2.220305020626572, -0.655298761924587, -0.433003214299952 ] - [ -0.658368112796970, -1.989968229373428, -0.590408505524433 ] - [ -0.363604150962345, -0.517285764644439, -1.531670930000000 ]- # 16 (O) - [ -1.824043300000000, -0.133630590000000, 0.043461270000000 ] - [ -0.168562460000000, -1.773228400000000, 0.128418070000000 ] - [ 0.052276270000000, 0.131970560000000, -2.294166640000000 ]- # 17 (O) - [ -1.916785554116764, 0.115017694480727, -0.132943945693738 ] - [ 0.080085824671251, -1.680486145883236, -0.026570471316512 ] - [ -0.140427992765003, -0.020712701950038, -2.294166640000000 ]- # 18 (O) - [ -1.689387390000000, -0.077550490000000, 0.005997740000000 ] - [ -0.032346690000000, -1.707085460000000, 0.290610390000000 ] - [ 0.082881600000000, 0.330330040000000, -2.350963410000000 ]- # 19 (O) - [ -1.655078696008153, 0.071010699694159, 0.089482675693738 ] - [ 0.036078831020530, -1.942193003991847, -0.101847598683488 ] - [ 0.088151722765003, -0.111257858049962, -2.294166640000000 ]- # 20 (O) - [ -1.750247817286214, -0.002791093969204, -0.254674850011106 ] - [ 0.042412705930848, -1.646225032713785, -0.140111000388098 ] - [ -0.327515006808228, -0.093387448303017, -2.350963410000000 ]- # 21 (O) - [ -1.655074067552135, 0.012535883909026, 0.248677110011106 ] - [ 0.057739684301871, -1.741398782447865, -0.150499389611902 ] - [ 0.244633406808228, -0.236942591696983, -2.350963410000000 ]- # 22 (O) - [ -1.478717984384404, 0.230212634896494, -0.294807155700048 ] - [ 0.227143289813347, -2.731555265615596, 0.670196035524433 ] - [ -0.266180539037655, 0.573533314644439, -1.531670930000000 ]dielectric_constant: - [ 3.372460430000000, 0.000000270000000, 0.000000000000000 ] - [ -0.000000270000000, 3.372460430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.294053520000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0663766100000000, -0.0000359400000000, 0.0006245200000000 ] - [ -0.0005026700000000, 0.0000000900000000, 0.0006581300000000 ] - [ 0.0119162600000000, 0.0000318700000000, -0.0015345800000000 ] - [ 0.0002272600000000, 0.0000749400000000, -0.0015174100000000 ] - [ 0.0131050400000000, 0.0011059000000000, -0.0000012700000000 ] - [ 0.0003003100000000, -0.0001260600000000, -0.0000158200000000 ] - [ 0.0030535400000000, 0.0005223400000000, 0.0086565300000000 ] - [ 0.0000407900000000, 0.0018008700000000, -0.0021626000000000 ] - [ -0.0025888500000000, -0.0006942300000000, 0.0007189900000000 ] - [ -0.0037745400000000, -0.0035694500000000, 0.0068134800000000 ] - [ 0.0008140900000000, 0.0033900100000000, 0.0005354900000000 ] - [ 0.0066184500000000, 0.0065947500000000, 0.0115901700000000 ] - [ 0.0002206600000000, 0.0011259500000000, 0.0015810200000000 ] - [ 0.0077749200000000, -0.0047406900000000, -0.0154695600000000 ] - [ 0.0004294900000000, -0.0018769900000000, 0.0035657300000000 ] - [ -0.0018278000000000, -0.0022169500000000, -0.0023095000000000 ] - [ 0.0065522400000000, -0.0044395200000000, -0.0148937000000000 ] - [ 0.0052960300000000, -0.0032889000000000, 0.0018253500000000 ] - [ -0.0001273200000000, -0.0004835900000000, 0.0011577200000000 ] - [ -0.0034676200000000, 0.0023417400000000, 0.0011533700000000 ] - [ 0.0006952500000000, 0.0033588600000000, 0.0020857100000000 ] - [ 0.0003046200000000, 0.0012861500000000, -0.0009201100000000 ] - [ -0.0004486800000000, -0.0007771700000000, -0.0020109500000000 ] - [ 0.0005160400000000, -0.0007121000000000, -0.0019650200000000 ] - [ -0.0054636200000000, -0.0000754500000000, 0.0004586300000000 ] - [ -0.0033318900000000, -0.0022594300000000, 0.0034068100000000 ] - [ 0.0012769900000000, 0.0001798300000000, -0.0025893800000000 ] - [ 0.0025588500000000, -0.0016784500000000, 0.0002386800000000 ] - [ -0.0004131300000000, 0.0000355100000000, -0.0018050900000000 ] - [ 0.0023822500000000, 0.0035022100000000, 0.0042167700000000 ] - [ 0.0028184800000000, -0.0030276900000000, 0.0006666800000000 ] - [ -0.0004388500000000, -0.0012651900000000, 0.0002782500000000 ] - [ 0.0060076700000000, 0.0025673400000000, 0.0011129500000000 ] - 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