# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/28ba9327-8578-4842-befe-576540e44ee2/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 [First-principles lattice thermal conductivity calculation for SrMgF4 / P2_1 (4) / materials id 561022](https://mdr.nims.go.jp/datasets/db80cf73-84c3-4ce0-bb17-9cd59503072d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1" number: 4 Hall_symbol: "P 2yb"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.494283531008876, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: F # 144 coordinates: [ 0.791009714815764, 0.471467755544680, 0.047193446279647 ] mass: 18.998403 reduced_to: 143nac: born_effective_charge: - # 1 (Sr) - [ 2.288175040277777, -0.119862420000000, -0.079694500555556 ] - [ -0.110749010000000, 2.455064050277778, -0.065951310000000 ] - [ -0.065552160277778, -0.069605680000000, 2.534200020000000 ] - # 2 (Sr) - [ 2.258872250277777, 0.117330950000000, -0.035447540555556 ] - [ 0.107174190000000, 2.502833360277778, 0.019496930000000 ] - [ -0.035855900277778, 0.010068000000000, 2.562080220000000 ] - # 3 (Sr) - [ 2.289294720277777, -0.128048500000000, -0.071849320555556 ] - [ -0.126901090000000, 2.481330950277778, 0.009252660000000 ] - [ -0.081637700277778, 0.008814200000000, 2.596510960000000 ] - # 4 (Sr) - [ 2.279255450277777, 0.122255900000000, -0.109919500555556 ] - [ 0.108843230000000, 2.453235720277778, 0.062855940000000 ] - [ -0.093971120277778, 0.079860130000000, 2.552534280000000 ] - # 5 (Sr) - [ 2.274696330277777, -0.040303670000000, -0.076529000555556 ] - [ -0.027250540000000, 2.467822650277778, 0.003720470000000 ] - [ -0.094292520277778, 0.020069090000000, 2.585013250000000 ] - # 6 (Sr) - [ 2.274696330277777, 0.040303670000000, -0.076529000555556 ] - [ 0.027250540000000, 2.467822650277778, -0.003720470000000 ] - [ -0.094292520277778, -0.020069090000000, 2.585013250000000 ] - # 7 (Sr) - [ 2.289294720277777, 0.128048500000000, -0.071849320555556 ] - [ 0.126901090000000, 2.481330950277778, -0.009252660000000 ] - [ -0.081637700277778, -0.008814200000000, 2.596510960000000 ] - # 8 (Sr) - [ 2.279255450277777, -0.122255900000000, -0.109919500555556 ] - [ -0.108843230000000, 2.453235720277778, -0.062855940000000 ] - [ -0.093971120277778, -0.079860130000000, 2.552534280000000 ] - # 9 (Sr) - [ 2.258872250277777, -0.117330950000000, -0.035447540555556 ] - [ -0.107174190000000, 2.502833360277778, -0.019496930000000 ] - [ -0.035855900277778, -0.010068000000000, 2.562080220000000 ] - # 10 (Sr) - [ 2.359472770277777, -0.125086220000000, -0.099840810555556 ] - [ -0.123297180000000, 2.421865370277778, -0.019975620000000 ] - [ -0.096720060277778, -0.037844110000000, 2.588877090000000 ] - # 11 (Sr) - [ 2.288175040277777, 0.119862420000000, -0.079694500555556 ] - [ 0.110749010000000, 2.455064050277778, 0.065951310000000 ] - [ -0.065552160277778, 0.069605680000000, 2.534200020000000 ] - # 12 (Sr) - [ 2.359472770277777, 0.125086220000000, -0.099840810555556 ] - [ 0.123297180000000, 2.421865370277778, 0.019975620000000 ] - [ -0.096720060277778, 0.037844110000000, 2.588877090000000 ] - # 13 (Mg) - [ 2.012938560277777, -0.051310210000000, -0.050807320555556 ] - [ -0.029990920000000, 2.057037150277778, -0.014267710000000 ] - [ -0.055345200277778, -0.045755040000000, 1.916739840000000 ] - # 14 (Mg) - [ 1.975392280277777, 0.027958590000000, 0.057807679444444 ] - [ -0.016581750000000, 1.997255860277778, 0.059764170000000 ] - [ 0.046474009722222, 0.045058170000000, 1.966803540000000 ] - # 15 (Mg) - [ 1.956798730277778, -0.036809820000000, 0.068192699444444 ] - [ -0.004845040000000, 2.018650110277778, 0.019578210000000 ] - [ 0.070527849722222, 0.030068480000000, 1.977264590000001 ] - # 16 (Mg) - [ 1.956798730277778, 0.036809820000000, 0.068192699444444 ] - [ 0.004845040000000, 2.018650110277778, -0.019578210000000 ] - [ 0.070527849722222, -0.030068480000000, 1.977264590000001 ] - # 17 (Mg) - [ 1.938397350277778, 0.075072660000000, 0.011361059444444 ] - [ 0.011502430000000, 2.050826680277778, -0.041496460000000 ] - [ 0.026617969722222, -0.043510790000000, 1.967503530000000 ] - # 18 (Mg) - [ 1.986537370277778, -0.009332030000000, -0.004881310555556 ] - [ 0.018604720000000, 1.995406080277778, -0.027949480000000 ] - [ -0.020712100277778, -0.050175160000000, 1.938873810000000 ] - # 19 (Mg) - [ 1.975392280277777, -0.027958590000000, 0.057807679444444 ] - [ 0.016581750000000, 1.997255860277778, -0.059764170000000 ] - [ 0.046474009722222, -0.045058170000000, 1.966803540000000 ] - # 20 (Mg) - [ 1.979693230277778, 0.098740170000000, -0.023306100555556 ] - [ 0.045682250000000, 2.052137540277778, -0.058941190000000 ] - [ -0.016041370277778, -0.017295360000000, 1.939249560000000 ] - # 21 (Mg) - [ 1.986537370277778, 0.009332030000000, -0.004881310555556 ] - [ -0.018604720000000, 1.995406080277778, 0.027949480000000 ] - [ -0.020712100277778, 0.050175160000000, 1.938873810000000 ] - # 22 (Mg) - [ 2.012938560277777, 0.051310210000000, -0.050807320555556 ] - [ 0.029990920000000, 2.057037150277778, 0.014267710000000 ] - [ -0.055345200277778, 0.045755040000000, 1.916739840000000 ] - # 23 (Mg) - [ 1.979693230277778, -0.098740170000000, -0.023306100555556 ] - [ -0.045682250000000, 2.052137540277778, 0.058941190000000 ] - [ -0.016041370277778, 0.017295360000000, 1.939249560000000 ] - # 24 (Mg) - [ 1.938397350277778, -0.075072660000000, 0.011361059444444 ] - [ -0.011502430000000, 2.050826680277778, 0.041496460000000 ] - [ 0.026617969722222, 0.043510790000000, 1.967503530000000 ] - # 25 (F) - [ -1.093247529722222, 0.105318370000000, -0.016859580555556 ] - [ 0.128693230000000, -1.172198229722222, 0.055771940000000 ] - [ -0.015880680277778, 0.056859100000000, -1.174163920000000 ] - # 26 (F) - [ -1.162117749722222, 0.097170590000000, -0.103784100555556 ] - [ 0.092445260000000, -1.042610859722222, 0.044932740000000 ] - [ -0.101766880277778, 0.055165570000000, -1.052723130000000 ] - # 27 (F) - [ -1.107076139722222, -0.132770310000000, -0.040493250555556 ] - [ -0.154324060000000, -1.158481539722222, -0.112090200000000 ] - [ -0.042905210277778, -0.109187870000000, -1.154927140000000 ] - # 28 (F) - [ -1.030001519722222, -0.022154830000000, -0.010223340555556 ] - [ -0.024240240000000, -1.220741259722222, 0.052947370000000 ] - [ -0.027557130277778, 0.052385300000000, -1.148574600000000 ] - # 29 (F) - [ -0.933371329722223, -0.103670800000000, 0.174749459444445 ] - [ -0.108785710000000, -1.229597269722222, 0.028126610000000 ] - [ 0.173849849722222, 0.031429810000000, -1.213460580000000 ] - # 30 (F) - [ -1.048945929722222, 0.095860040000000, 0.042771689444444 ] - [ 0.078593220000000, -0.959353559722222, 0.020354720000000 ] - [ 0.050498309722222, 0.025350340000000, -1.227199280000000 ] - # 31 (F) - [ -0.881749899722223, -0.070222960000000, 0.089920499444444 ] - [ -0.055647200000000, -1.188653609722222, -0.015361640000000 ] - [ 0.088343979722222, -0.019228040000000, -1.206647080000000 ] - # 32 (F) - [ -0.936575909722222, -0.176846570000000, 0.086976739444444 ] - [ -0.148600700000000, -1.037458639722223, -0.045340520000000 ] - [ 0.086064369722222, -0.049298220000000, -1.243986810000000 ] - # 33 (F) - [ -0.876673189722223, -0.136170070000000, 0.061085079444444 ] - [ -0.126925580000000, -1.244086549722222, -0.092227850000000 ] - [ 0.061431899722222, -0.090827340000000, -1.272889010000000 ] - # 34 (F) - [ -1.093247529722222, -0.105318370000000, -0.016859580555556 ] - [ -0.128693230000000, -1.172198229722222, -0.055771940000000 ] - [ -0.015880680277778, -0.056859100000000, -1.174163920000000 ] - # 35 (F) - [ -1.162117749722222, -0.097170590000000, -0.103784100555556 ] - [ -0.092445260000000, -1.042610859722222, -0.044932740000000 ] - [ -0.101766880277778, -0.055165570000000, -1.052723130000000 ] - # 36 (F) - [ -1.172094919722222, -0.134519250000000, -0.061189270555556 ] - [ -0.156554680000000, -1.129494759722222, -0.092249930000000 ] - [ -0.062161040277778, -0.087658740000000, -1.129665110000000 ] - # 37 (F) - [ -1.154958659722222, 0.101372570000000, -0.138198260555556 ] - [ 0.103233320000000, -1.074735849722222, -0.003877600000000 ] - [ -0.130565890277778, -0.012891330000000, -0.996843830000000 ] - # 38 (F) - [ -1.152221159722222, -0.101894470000000, -0.105309460555556 ] - [ -0.089517510000000, -1.039778729722223, -0.022998200000000 ] - [ -0.101907380277778, -0.037508040000000, -1.049477340000000 ] - # 39 (F) - [ -1.223676159722222, 0.086042160000000, 0.003625399444444 ] - [ 0.080926760000000, -1.081588749722223, 0.057585840000000 ] - [ -0.013038030277778, 0.056568110000000, -0.888735960000000 ] - # 40 (F) - [ -0.881749899722223, 0.070222960000000, 0.089920499444444 ] - [ 0.055647200000000, -1.188653609722222, 0.015361640000000 ] - [ 0.088343979722222, 0.019228040000000, -1.206647080000000 ] - # 41 (F) - [ -1.149693939722222, 0.174704790000000, 0.046596469444444 ] - [ 0.205389090000000, -1.169854449722223, -0.018921250000000 ] - [ 0.046792969722222, -0.019189230000000, -1.100954920000000 ] - # 42 (F) - [ -0.918345079722223, -0.084015170000000, 0.086353019444444 ] - [ -0.067492900000000, -1.004414939722222, -0.017985420000000 ] - [ 0.091169599722222, -0.021812770000000, -1.255201210000000 ] - # 43 (F) - [ -1.193556339722222, 0.125218280000000, -0.016963600555556 ] - [ 0.127893640000000, -1.050858279722222, 0.022648050000000 ] - [ -0.022154690277778, 0.014365510000000, -0.938620670000000 ] - # 44 (F) - [ -0.876673189722223, 0.136170070000000, 0.061085079444444 ] - [ 0.126925580000000, -1.244086549722222, 0.092227850000000 ] - [ 0.061431899722222, 0.090827340000000, -1.272889010000000 ] - # 45 (F) - [ -1.062453049722222, -0.044272720000000, 0.051430269444444 ] - [ -0.042310380000000, -1.235326669722222, 0.053241220000000 ] - [ 0.060902049722222, 0.048801030000000, -1.131360420000000 ] - # 46 (F) - [ -1.221209799722222, -0.092209260000000, -0.008097680555556 ] - [ -0.105891020000000, -1.099715149722222, -0.032215290000000 ] - [ -0.005075120277778, -0.019053150000000, -1.118782090000000 ] - # 47 (F) - [ -0.939812309722223, 0.031154370000000, 0.073150999444444 ] - [ 0.048523690000000, -1.095415009722222, 0.007441120000000 ] - [ 0.076645189722222, 0.004658490000000, -1.212512430000000 ] - # 48 (F) - [ -1.107076139722222, 0.132770310000000, -0.040493250555556 ] - [ 0.154324060000000, -1.158481539722222, 0.112090200000000 ] - [ -0.042905210277778, 0.109187870000000, -1.154927140000000 ] - # 49 (F) - [ -0.939812309722223, -0.031154370000000, 0.073150999444444 ] - [ -0.048523690000000, -1.095415009722222, -0.007441120000000 ] - [ 0.076645189722222, -0.004658490000000, -1.212512430000000 ] - # 50 (F) - [ -1.048945929722222, -0.095860040000000, 0.042771689444444 ] - [ -0.078593220000000, -0.959353559722222, -0.020354720000000 ] - [ 0.050498309722222, -0.025350340000000, -1.227199280000000 ] - # 51 (F) - [ -1.193556339722222, -0.125218280000000, -0.016963600555556 ] - [ -0.127893640000000, -1.050858279722222, -0.022648050000000 ] - [ -0.022154690277778, -0.014365510000000, -0.938620670000000 ] - # 52 (F) - [ -1.062453049722222, 0.044272720000000, 0.051430269444444 ] - [ 0.042310380000000, -1.235326669722222, -0.053241220000000 ] - [ 0.060902049722222, -0.048801030000000, -1.131360420000000 ] - # 53 (F) - [ -1.172094919722222, 0.134519250000000, -0.061189270555556 ] - [ 0.156554680000000, -1.129494759722222, 0.092249930000000 ] - [ -0.062161040277778, 0.087658740000000, -1.129665110000000 ] - # 54 (F) - [ -1.216755089722222, 0.101265250000000, -0.005960600555556 ] - [ 0.094028770000000, -1.042886579722222, 0.023531370000000 ] - [ -0.004716790277778, 0.014553060000000, -0.976875170000000 ] - # 55 (F) - [ -0.933371329722223, 0.103670800000000, 0.174749459444445 ] - [ 0.108785710000000, -1.229597269722222, -0.028126610000000 ] - [ 0.173849849722222, -0.031429810000000, -1.213460580000000 ] - # 56 (F) - [ -0.992028439722223, 0.050813200000000, 0.107165559444444 ] - [ 0.059472850000000, -1.251122269722222, -0.037965060000000 ] - [ 0.119385059722222, -0.039843260000000, -1.149133530000000 ] - # 57 (F) - [ -0.918345079722223, 0.084015170000000, 0.086353019444444 ] - [ 0.067492900000000, -1.004414939722222, 0.017985420000000 ] - [ 0.091169599722222, 0.021812770000000, -1.255201210000000 ] - # 58 (F) - [ -1.034552889722222, -0.025596420000000, -0.029358320555556 ] - [ -0.022648970000000, -1.197219679722222, 0.036610910000000 ] - [ -0.035388660277778, 0.041226030000000, -1.171785930000000 ] - # 59 (F) - [ -0.875485339722223, 0.080321990000000, 0.113891809444444 ] - [ 0.073608000000000, -1.152256949722222, 0.019261650000000 ] - [ 0.111291719722222, 0.020565560000000, -1.215849850000000 ] - # 60 (F) - [ -0.875485339722223, -0.080321990000000, 0.113891809444444 ] - [ -0.073608000000000, -1.152256949722222, -0.019261650000000 ] - [ 0.111291719722222, -0.020565560000000, -1.215849850000000 ] - # 61 (F) - [ -1.030001519722222, 0.022154830000000, -0.010223340555556 ] - [ 0.024240240000000, -1.220741259722222, -0.052947370000000 ] - [ -0.027557130277778, -0.052385300000000, -1.148574600000000 ] - # 62 (F) - [ -1.222921709722222, 0.120037310000000, 0.013634439444444 ] - [ 0.132192910000000, -1.075615939722222, -0.010501510000000 ] - [ 0.013250809722222, -0.015706920000000, -1.095280680000000 ] - # 63 (F) - [ -1.154958659722222, -0.101372570000000, -0.138198260555556 ] - [ -0.103233320000000, -1.074735849722222, 0.003877600000000 ] - [ -0.130565890277778, 0.012891330000000, -0.996843830000000 ] - # 64 (F) - [ -1.221209799722222, 0.092209260000000, -0.008097680555556 ] - [ 0.105891020000000, -1.099715149722222, 0.032215290000000 ] - [ -0.005075120277778, 0.019053150000000, -1.118782090000000 ] - # 65 (F) - [ -0.992028439722223, -0.050813200000000, 0.107165559444444 ] - [ -0.059472850000000, -1.251122269722222, 0.037965060000000 ] - [ 0.119385059722222, 0.039843260000000, -1.149133530000000 ] - # 66 (F) - [ -1.034552889722222, 0.025596420000000, -0.029358320555556 ] - [ 0.022648970000000, -1.197219679722222, -0.036610910000000 ] - [ -0.035388660277778, -0.041226030000000, -1.171785930000000 ] - # 67 (F) - [ -1.149693939722222, -0.174704790000000, 0.046596469444444 ] - [ -0.205389090000000, -1.169854449722223, 0.018921250000000 ] - [ 0.046792969722222, 0.019189230000000, -1.100954920000000 ] - # 68 (F) - [ -1.223676159722222, -0.086042160000000, 0.003625399444444 ] - [ -0.080926760000000, -1.081588749722223, -0.057585840000000 ] - [ -0.013038030277778, -0.056568110000000, -0.888735960000000 ] - # 69 (F) - [ -1.216755089722222, -0.101265250000000, -0.005960600555556 ] - [ -0.094028770000000, -1.042886579722222, -0.023531370000000 ] - [ -0.004716790277778, -0.014553060000000, -0.976875170000000 ] - # 70 (F) - [ -0.936575909722222, 0.176846570000000, 0.086976739444444 ] - [ 0.148600700000000, -1.037458639722223, 0.045340520000000 ] - [ 0.086064369722222, 0.049298220000000, -1.243986810000000 ] - # 71 (F) - [ -1.222921709722222, -0.120037310000000, 0.013634439444444 ] - [ -0.132192910000000, -1.075615939722222, 0.010501510000000 ] - [ 0.013250809722222, 0.015706920000000, -1.095280680000000 ] - # 72 (F) - [ -1.152221159722222, 0.101894470000000, -0.105309460555556 ] - [ 0.089517510000000, -1.039778729722223, 0.022998200000000 ] - [ -0.101907380277778, 0.037508040000000, -1.049477340000000 ] dielectric_constant: - [ 2.171557010000000, 0.000000000000000, -0.016542090000000 ] - [ 0.000000000000000, 2.221261340000000, 0.000000000000000 ] - [ -0.016541600000000, 0.000000000000000, 2.229514550000000 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0025742314684883, 0.0000000000000000, 0.0096629877546567 ] - [ 0.0025742314684883, 0.0000000000000000, -0.0096629877546567 ] displacement_ids: [ 217, 218, 219, 220, 221, 222 ] - atom: 2 pair_distance: 7.49428353 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0025742314684883, 0.0000000000000000, 0.0096629877546567 ] - [ 0.0025742314684883, 0.0000000000000000, -0.0096629877546567 ] displacement_ids: [ 223, 224, 225, 226, 227, 228 ] - atom: 3 pair_distance: 5.82642751 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0025742314684883, 0.0000000000000000, 0.0096629877546567 ] - [ 0.0025742314684883, 0.0000000000000000, -0.0096629877546567 ] displacement_ids: [ 229, 230, 231, 232, 233, 234 ] - atom: 4 pair_distance: 4.10601915 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0025742314684883, 0.0000000000000000, 0.0096629877546567 ] - [ 0.0025742314684883, 0.0000000000000000, -0.0096629877546567 ] displacement_ids: [ 235, 236, 237, 238, 239, 240 ] - atom: 5 pair_distance: 3.87550060 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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