# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2b0d3f05-2a96-46f4-acde-1783d5dd80b1/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 H8NF5 / I4_1/a (88) / materials id 28124](https://mdr.nims.go.jp/datasets/cb6e397c-c18e-4b13-a041-47859e971226) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: F # 56 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 46nac: born_effective_charge: - # 1 (H) - [ 0.484131608571429, 0.237634510714286, 0.189309410000000 ] - [ 0.238154689285714, 0.525000798571429, 0.191824080000000 ] - [ 0.160991450000000, 0.157454910000000, 0.399676178571429 ] - # 2 (H) - [ 0.525000798571429, -0.238154689285714, 0.191824080000000 ] - [ -0.237634510714286, 0.484131608571429, -0.189309410000000 ] - [ 0.157454910000000, -0.160991450000000, 0.399676178571429 ] - # 3 (H) - [ 0.525000798571429, -0.238154689285714, -0.191824080000000 ] - [ -0.237634510714286, 0.484131608571429, 0.189309410000000 ] - [ -0.157454910000000, 0.160991450000000, 0.399676178571429 ] - # 4 (H) - [ 0.484131608571429, 0.237634510714286, -0.189309410000000 ] - [ 0.238154689285714, 0.525000798571429, -0.191824080000000 ] - [ -0.160991450000000, -0.157454910000000, 0.399676178571429 ] - # 5 (H) - [ 0.484131608571429, 0.237634510714286, 0.189309410000000 ] - [ 0.238154689285714, 0.525000798571429, 0.191824080000000 ] - [ 0.160991450000000, 0.157454910000000, 0.399676178571429 ] - # 6 (H) - [ 0.525000798571429, -0.238154689285714, 0.191824080000000 ] - [ -0.237634510714286, 0.484131608571429, -0.189309410000000 ] - [ 0.157454910000000, -0.160991450000000, 0.399676178571429 ] - # 7 (H) - [ 0.525000798571429, -0.238154689285714, -0.191824080000000 ] - [ -0.237634510714286, 0.484131608571429, 0.189309410000000 ] - [ -0.157454910000000, 0.160991450000000, 0.399676178571429 ] - # 8 (H) - [ 0.484131608571429, 0.237634510714286, -0.189309410000000 ] - [ 0.238154689285714, 0.525000798571429, -0.191824080000000 ] - [ -0.160991450000000, -0.157454910000000, 0.399676178571429 ] - # 9 (H) - [ 0.821992398571428, 0.393582460714286, 0.429415150000000 ] - [ 0.396471689285714, 0.723496428571429, 0.393113640000000 ] - [ 0.378305760000000, 0.345405770000000, 0.730807408571429 ] - # 10 (H) - [ 0.723496428571429, -0.396471689285714, 0.393113640000000 ] - [ -0.393582460714286, 0.821992398571428, -0.429415150000000 ] - [ 0.345405770000000, -0.378305760000000, 0.730807408571429 ] - # 11 (H) - [ 0.723496428571429, -0.396471689285714, -0.393113640000000 ] - [ -0.393582460714286, 0.821992398571428, 0.429415150000000 ] - [ -0.345405770000000, 0.378305760000000, 0.730807408571429 ] - # 12 (H) - [ 0.821992398571428, 0.393582460714286, -0.429415150000000 ] - [ 0.396471689285714, 0.723496428571429, -0.393113640000000 ] - [ -0.378305760000000, -0.345405770000000, 0.730807408571429 ] - # 13 (H) - [ 0.821992398571428, 0.393582460714286, -0.429415150000000 ] - [ 0.396471689285714, 0.723496428571429, -0.393113640000000 ] - [ -0.378305760000000, -0.345405770000000, 0.730807408571429 ] - # 14 (H) - [ 0.723496428571429, -0.396471689285714, -0.393113640000000 ] - [ -0.393582460714286, 0.821992398571428, 0.429415150000000 ] - [ -0.345405770000000, 0.378305760000000, 0.730807408571429 ] - # 15 (H) - [ 0.723496428571429, -0.396471689285714, 0.393113640000000 ] - [ -0.393582460714286, 0.821992398571428, -0.429415150000000 ] - [ 0.345405770000000, -0.378305760000000, 0.730807408571429 ] - # 16 (H) - [ 0.821992398571428, 0.393582460714286, 0.429415150000000 ] - [ 0.396471689285714, 0.723496428571429, 0.393113640000000 ] - [ 0.378305760000000, 0.345405770000000, 0.730807408571429 ] - # 17 (N) - [ -0.647335121428571, 0.002987850714286, -0.000000000000000 ] - [ -0.002987850714286, -0.647335121428571, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.506263571428571 ] - # 18 (N) - [ -0.647335121428571, 0.002987850714286, -0.000000000000000 ] - [ -0.002987850714286, -0.647335121428571, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.506263571428571 ] - # 19 (F) - [ -0.839689891428572, -0.314331389285714, -0.142198170000000 ] - [ -0.316473020714286, -0.811931681428572, -0.097547490000000 ] - [ -0.118076040000000, -0.070065490000000, -0.722635821428572 ] - # 20 (F) - [ -0.811931681428572, 0.316473020714286, -0.097547490000000 ] - [ 0.314331389285714, -0.839689891428572, 0.142198170000000 ] - [ -0.070065490000000, 0.118076040000000, -0.722635821428572 ] - # 21 (F) - [ -0.811931681428572, 0.316473020714286, 0.097547490000000 ] - [ 0.314331389285714, -0.839689891428572, -0.142198170000000 ] - [ 0.070065490000000, -0.118076040000000, -0.722635821428572 ] - # 22 (F) - [ -0.839689891428572, -0.314331389285714, 0.142198170000000 ] - [ -0.316473020714286, -0.811931681428572, 0.097547490000000 ] - [ 0.118076040000000, 0.070065490000000, -0.722635821428572 ] - # 23 (F) - [ -0.839689891428572, -0.314331389285714, -0.142198170000000 ] - [ -0.316473020714286, -0.811931681428572, -0.097547490000000 ] - [ -0.118076040000000, -0.070065490000000, -0.722635821428572 ] - # 24 (F) - [ -0.811931681428572, 0.316473020714286, -0.097547490000000 ] - [ 0.314331389285714, -0.839689891428572, 0.142198170000000 ] - [ -0.070065490000000, 0.118076040000000, -0.722635821428572 ] - # 25 (F) - [ -0.811931681428572, 0.316473020714286, 0.097547490000000 ] - [ 0.314331389285714, -0.839689891428572, -0.142198170000000 ] - [ 0.070065490000000, -0.118076040000000, -0.722635821428572 ] - # 26 (F) - [ -0.839689891428572, -0.314331389285714, 0.142198170000000 ] - [ -0.316473020714286, -0.811931681428572, 0.097547490000000 ] - [ 0.118076040000000, 0.070065490000000, -0.722635821428572 ] - # 27 (F) - [ -1.158664201428572, -0.000452299285714, -0.000000000000000 ] - [ 0.000452299285714, -1.158664201428572, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.125127491428571 ] - # 28 (F) - [ -1.158664201428572, -0.000452299285714, -0.000000000000000 ] - [ 0.000452299285714, -1.158664201428572, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.125127491428571 ] dielectric_constant: - [ 1.778973400000000, -0.000000090000000, 0.000000000000000 ] - [ 0.000000090000000, 1.778973400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.745543370000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0136847598919760, 0.0001912679367152, 0.0266962687144730 ] - [ -0.0294036351001490, 0.0059011957988159, -0.0007759710312414 ] - [ 0.0201902040459407, 0.0049212001456989, -0.0216364842270932 ] - [ 0.0245716203161406, 0.0088843498443086, 0.0147412279978081 ] - [ 0.0136378954698708, 0.0267026814490572, -0.0009872236742772 ] - [ -0.0063820003350792, 0.0262630465306833, 0.0130200790569878 ] - [ 0.0212545724748243, -0.0127394562775802, 0.0169100385175217 ] - [ -0.0269844678829382, -0.0130611995301346, -0.0011151501731559 ] - [ -0.0108101073663665, -0.0180537471746526, 0.0213823242815498 ] - [ 0.0055634931181676, 0.0191644561652751, -0.0224002491998047 ] - [ 0.0129667359002441, 0.0155876995140443, -0.0221107979040374 ] - [ -0.0181902166149831, 0.0237820015263974, 0.0018794741015577 ] - [ 0.0233693921621694, -0.0137089596066193, 0.0128816123398749 ] - [ -0.0057913748778748, 0.0180878941368585, 0.0232225765736216 ] - [ -0.0226715133934900, -0.0005537128830317, 0.0196391415925434 ] - [ 0.0008418964846497, 0.0001840733302280, -0.0299876195673854 ] - [ -0.0121128119530572, -0.0112901017108248, -0.0250162625095977 ] - 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[ 0.0193564400729623, 0.0072913498036762, -0.0217293452672245 ] - [ -0.0188271844766468, -0.0231235984528863, 0.0032918565084130 ] - [ -0.0254437201796731, 0.0156429110970077, 0.0028136161482353 ] - [ -0.0009324015215240, -0.0000664486561291, 0.0299854333298480 ] - [ -0.0124148071621484, 0.0233958441526232, 0.0140892526243529 ] - [ 0.0166173398598083, -0.0023674392295674, 0.0248648194740668 ] - [ 0.0213015288525747, -0.0098951199278834, 0.0186636403243239 ] - # 2 - [ -0.0271206339185680, -0.0035097882633672, 0.0123350152898709 ] - [ -0.0214740171406513, -0.0200820238435140, -0.0059648056289829 ] - [ -0.0170894395678686, 0.0106575070281200, -0.0222344012557509 ] - [ 0.0223621275363683, 0.0041611364881046, 0.0195606798239367 ] - [ 0.0118921917095535, 0.0272091804491469, 0.0042703952544219 ] - [ 0.0205351514865738, -0.0215475603387670, 0.0037430197529080 ] - [ -0.0201815710571403, -0.0194063264632585, 0.0107749098774434 ] - [ 0.0038881392225484, 0.0297442277590188, 0.0004040896010716 ] - 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# 3 - [ -0.0250535439114298, 0.0037600203510534, 0.0160680485572369 ] - [ 0.0179143664713715, -0.0239741444155828, 0.0020774680431186 ] - [ 0.0200379081009295, 0.0125884638275590, 0.0184394364718920 ] - [ 0.0271926502304709, -0.0105680747450530, -0.0069911064665219 ] - [ 0.0183100067037357, -0.0235867906090419, -0.0028994763793433 ] - [ 0.0203319240266545, 0.0086958498272438, 0.0202730131247522 ] - [ -0.0098539190020474, 0.0175162407782313, 0.0222728891098599 ] - [ -0.0056500403418287, -0.0246964054307443, -0.0160675014528088 ] - [ -0.0087631679219261, -0.0012114675693022, -0.0286659943888339 ] - [ 0.0118551205443476, 0.0186405657638733, -0.0202974240947392 ] - [ 0.0115615003692832, 0.0059008117604975, -0.0270464809130179 ] - [ -0.0103270843722326, 0.0258521959541205, -0.0111810237777470 ] - [ 0.0002956945502999, -0.0269066165252220, 0.0132644846073104 ] - [ -0.0012408163675995, -0.0295904761379696, 0.0047816416292054 ] - [ 0.0269168829786552, 0.0131888902457571, 0.0012387835964190 ] - 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[ 0.0342146900000000, -0.0182521800000000, -0.1906438400000000 ] - [ -0.0662874100000000, 0.0343098600000000, -0.1655806600000000 ] - # 86 - [ 0.2637970500000000, 0.4801289700000000, 0.2022047300000000 ] - [ -0.3762105600000000, 0.0156393600000000, -0.1707403200000000 ] - [ -0.1581426300000000, 0.3263606900000000, 0.0267405800000000 ] - [ -0.1380349600000000, -0.0037711900000000, -0.2123189000000000 ] - [ 0.2334290500000000, 0.1896435400000000, 0.1376042200000000 ] - [ 0.7089837800000001, -0.3078824900000000, 0.2585435000000000 ] - [ -0.1614970600000000, -0.0104805100000000, 0.0837910800000000 ] - [ -0.5206442800000000, -0.0317243600000000, 0.1434012000000000 ] - [ -0.9810707700000000, -0.8129541700000000, -0.8797014400000001 ] - [ -0.3065946600000000, 0.2736943100000000, -0.3050371100000000 ] - [ -0.3557652200000000, 0.6149592500000001, 0.4440686200000000 ] - [ -0.1535016900000000, -0.1940146900000000, 0.1478200600000000 ] - [ -0.4782792400000000, -0.3760375500000000, 0.3187803600000000 ] - 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# 89 - [ 0.2940828000000000, 0.4494725600000000, 0.2693676200000000 ] - [ 0.3669783300000000, -0.1920753700000000, 0.1120623500000000 ] - [ 0.4653470900000000, -0.5690254200000000, -0.6223261500000000 ] - [ -0.2199622300000000, -0.0244490000000000, -0.0815500400000000 ] - [ 0.1854198400000000, 0.2699215000000000, -0.1180196600000000 ] - [ -0.7792315200000000, 0.9666393799999999, -0.7661334599999999 ] - [ -0.0374531100000000, 0.3454755300000000, 0.0456897000000000 ] - [ 1.0650532499999998, 0.9190814400000000, -1.2323554900000000 ] - [ -0.6359308600000000, -0.5961787000000000, -0.6649419900000001 ] - [ 0.1787104600000000, -0.1608293300000000, 0.0513624800000000 ] - [ -0.1904122600000000, 0.1123839200000000, 0.0301842800000000 ] - [ -0.3840947200000000, -0.4613185500000000, 0.3453966000000000 ] - [ 0.3257469800000000, 0.1507762100000000, -0.4041299800000000 ] - [ -0.2740466000000000, 0.2848197200000000, 0.3252847100000000 ] - [ -0.7251627100000000, 0.8189614000000001, -0.7079775400000000 ] - 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# 99 - [ 0.5120831200000000, 0.4152448100000000, 0.4411784300000000 ] - [ -0.5935947499999999, 0.4600727100000000, -0.5216135300000000 ] - [ 0.0350057700000000, -0.0285845000000000, -0.1334740100000000 ] - [ -0.7692527900000000, -0.6033876200000000, 0.6723854100000000 ] - [ 0.5326834600000000, 0.5637349600000000, 0.6512952600000000 ] - [ -0.1637724500000000, -0.0387234100000000, 0.0232757800000000 ] - [ -0.3471241900000000, 0.2420035800000000, 0.2834840800000000 ] - [ -0.1293265700000000, -0.0582676400000000, 0.1832640700000000 ] - [ 0.0626359700000000, -0.0157031500000000, 0.1083412200000000 ] - [ 0.1712061200000000, 0.0073426600000000, 0.1550034200000000 ] - [ -0.2791700900000000, 0.2500704800000000, 0.4897059800000000 ] - [ -0.1370107500000000, -0.2346739300000000, 0.1740220900000000 ] - [ -0.3771439000000000, -0.4610042700000000, 0.3815274500000000 ] - [ 0.5545139200000000, -0.5162104600000000, -0.6276282100000000 ] - [ -0.6282582000000000, 0.8450621000000000, -0.8149148800000000 ] - 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