# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ef7f3010-acdc-4596-ba78-7dbc1a69fe00/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 KNO3 / Pnma (62) / materials id 9475](https://mdr.nims.go.jp/datasets/17855516-c7ee-489d-a7a2-c1db76955704) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.532840599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.609524299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.821683700000000 ] # c points: - symbol: N # 1 coordinates: [ 0.346764760000006, 0.750000000000000, 0.365507290000002 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.653235239999994, 0.250000000000000, 0.634492709999998 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.153235239999994, 0.250000000000000, 0.865507290000002 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.846764760000006, 0.750000000000000, 0.134492709999998 ] mass: 14.006700 - symbol: O # 5 coordinates: [ 0.200589440000005, 0.055135740000000, 0.943070480000001 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.799410559999995, 0.555135740000000, 0.056929519999999 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.299410559999995, 0.944864260000000, 0.443070480000001 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.700589440000005, 0.444864260000000, 0.556929519999999 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.943783430000006, 0.750000000000000, 0.284496880000004 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.056216569999994, 0.250000000000000, 0.715503119999996 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.556216569999994, 0.250000000000000, 0.784496880000004 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.443783430000006, 0.750000000000000, 0.215503119999996 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.799410559999995, 0.944864260000000, 0.056929519999999 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.200589440000005, 0.444864260000000, 0.943070480000001 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.700589440000005, 0.055135740000000, 0.556929519999999 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.299410559999995, 0.555135740000000, 0.443070480000001 ] mass: 15.999400 - symbol: K # 17 coordinates: [ 0.485727889999995, 0.750000000000000, 0.810649400000001 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.514272110000005, 0.250000000000000, 0.189350599999999 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.014272110000005, 0.250000000000000, 0.310649400000001 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.985727889999995, 0.750000000000000, 0.689350599999999 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.132752045755488, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.178268235686224, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.146591375967783 ] # c*unit_cell: lattice: - [ 7.532840599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.609524299999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.821683700000000 ] # c points: - symbol: N # 1 coordinates: [ 0.346764760000006, 0.750000000000000, 0.365507290000002 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.653235239999994, 0.250000000000000, 0.634492709999998 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.153235239999994, 0.250000000000000, 0.865507290000002 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.846764760000006, 0.750000000000000, 0.134492709999998 ] mass: 14.006700 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.200589440000005, 0.055135740000000, 0.943070480000001 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.799410559999995, 0.555135740000000, 0.056929519999999 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.299410559999995, 0.944864260000000, 0.443070480000001 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.700589440000005, 0.444864260000000, 0.556929519999999 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.943783430000006, 0.750000000000000, 0.284496880000004 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.056216569999994, 0.250000000000000, 0.715503119999996 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.556216569999994, 0.250000000000000, 0.784496880000004 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.443783430000006, 0.750000000000000, 0.215503119999996 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.799410559999995, 0.944864260000000, 0.056929519999999 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.200589440000005, 0.444864260000000, 0.943070480000001 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.700589440000005, 0.055135740000000, 0.556929519999999 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.299410559999995, 0.555135740000000, 0.443070480000001 ] mass: 15.999400 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.485727889999995, 0.750000000000000, 0.810649400000001 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.514272110000005, 0.250000000000000, 0.189350599999999 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.014272110000005, 0.250000000000000, 0.310649400000001 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.985727889999995, 0.750000000000000, 0.689350599999999 ] mass: 39.098300 reduced_to: 20supercell: lattice: - [ 7.532840599999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.219048599999997, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.643367400000001 ] # c points: - symbol: N # 1 coordinates: [ 0.346764760000006, 0.375000000000000, 0.182753645000001 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.346764760000006, 0.875000000000000, 0.182753645000001 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.346764760000006, 0.375000000000000, 0.682753645000001 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.346764760000006, 0.875000000000000, 0.682753645000001 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.653235239999994, 0.125000000000000, 0.317246354999999 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.653235239999994, 0.625000000000000, 0.317246354999999 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.653235239999994, 0.125000000000000, 0.817246354999999 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.653235239999994, 0.625000000000000, 0.817246354999999 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.153235239999994, 0.125000000000000, 0.432753645000001 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.153235239999994, 0.625000000000000, 0.432753645000001 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.153235239999994, 0.125000000000000, 0.932753645000001 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.153235239999994, 0.625000000000000, 0.932753645000001 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.846764760000006, 0.375000000000000, 0.067246354999999 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.846764760000006, 0.875000000000000, 0.067246354999999 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.846764760000006, 0.375000000000000, 0.567246354999999 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.846764760000006, 0.875000000000000, 0.567246354999999 ] mass: 14.006700 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.200589440000005, 0.027567870000000, 0.471535240000001 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.200589440000005, 0.527567870000000, 0.471535240000001 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.200589440000005, 0.027567870000000, 0.971535240000001 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.200589440000005, 0.527567870000000, 0.971535240000001 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.799410559999995, 0.277567870000000, 0.028464759999999 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.799410559999995, 0.777567870000000, 0.028464759999999 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.799410559999995, 0.277567870000000, 0.528464760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.799410559999995, 0.777567870000000, 0.528464760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.299410559999995, 0.472432130000000, 0.221535240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.299410559999995, 0.972432130000000, 0.221535240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.299410559999995, 0.472432130000000, 0.721535240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.299410559999995, 0.972432130000000, 0.721535240000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.700589440000005, 0.222432130000000, 0.278464759999999 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.700589440000005, 0.722432130000000, 0.278464759999999 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.700589440000005, 0.222432130000000, 0.778464759999999 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.700589440000005, 0.722432130000000, 0.778464759999999 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.943783430000006, 0.375000000000000, 0.142248440000002 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.943783430000006, 0.875000000000000, 0.142248440000002 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.943783430000006, 0.375000000000000, 0.642248440000002 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.943783430000006, 0.875000000000000, 0.642248440000002 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.056216569999994, 0.125000000000000, 0.357751559999998 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.056216569999994, 0.625000000000000, 0.357751559999998 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.056216569999994, 0.125000000000000, 0.857751559999998 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.056216569999994, 0.625000000000000, 0.857751559999998 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.556216569999994, 0.125000000000000, 0.392248440000002 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.556216569999994, 0.625000000000000, 0.392248440000002 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.556216569999994, 0.125000000000000, 0.892248440000002 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.556216569999994, 0.625000000000000, 0.892248440000002 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.443783430000006, 0.375000000000000, 0.107751559999998 ] mass: 15.999400 reduced_to: 45 - 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symbol: O # 55 coordinates: [ 0.200589440000005, 0.222432130000000, 0.971535240000001 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.200589440000005, 0.722432130000000, 0.971535240000001 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.700589440000005, 0.027567870000000, 0.278464759999999 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.700589440000005, 0.527567870000000, 0.278464759999999 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.700589440000005, 0.027567870000000, 0.778464759999999 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.700589440000005, 0.527567870000000, 0.778464759999999 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.299410559999995, 0.277567870000000, 0.221535240000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.299410559999995, 0.777567870000000, 0.221535240000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.299410559999995, 0.277567870000000, 0.721535240000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.299410559999995, 0.777567870000000, 0.721535240000000 ] mass: 15.999400 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.485727889999995, 0.375000000000000, 0.405324700000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.485727889999995, 0.875000000000000, 0.405324700000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.485727889999995, 0.375000000000000, 0.905324700000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.485727889999995, 0.875000000000000, 0.905324700000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.514272110000005, 0.125000000000000, 0.094675300000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.514272110000005, 0.625000000000000, 0.094675300000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.514272110000005, 0.125000000000000, 0.594675299999999 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.514272110000005, 0.625000000000000, 0.594675299999999 ] mass: 39.098300 reduced_to: 69 - symbol: K # 73 coordinates: [ 0.014272110000005, 0.125000000000000, 0.155324700000001 ] mass: 39.098300 reduced_to: 73 - symbol: K # 74 coordinates: [ 0.014272110000005, 0.625000000000000, 0.155324700000001 ] mass: 39.098300 reduced_to: 73 - symbol: K # 75 coordinates: [ 0.014272110000005, 0.125000000000000, 0.655324700000001 ] mass: 39.098300 reduced_to: 73 - symbol: K # 76 coordinates: [ 0.014272110000005, 0.625000000000000, 0.655324700000001 ] mass: 39.098300 reduced_to: 73 - symbol: K # 77 coordinates: [ 0.985727889999995, 0.375000000000000, 0.344675300000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 78 coordinates: [ 0.985727889999995, 0.875000000000000, 0.344675300000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 79 coordinates: [ 0.985727889999995, 0.375000000000000, 0.844675300000000 ] mass: 39.098300 reduced_to: 77 - symbol: K # 80 coordinates: [ 0.985727889999995, 0.875000000000000, 0.844675300000000 ] mass: 39.098300 reduced_to: 77nac: born_effective_charge: - # 1 (N) - [ 0.926383982000000, 0.000000000000000, -1.138349580000000 ] - [ 0.000000000000000, 2.797729180000001, 0.000000000000000 ] - [ -1.075494550000000, 0.000000000000000, 1.729524510000000 ] - # 2 (N) - [ 0.926383982000000, 0.000000000000000, -1.138349580000000 ] - [ 0.000000000000000, 2.797729180000001, 0.000000000000000 ] - [ -1.075494550000000, 0.000000000000000, 1.729524510000000 ] - # 3 (N) - [ 0.926383982000000, 0.000000000000000, 1.138349580000000 ] - [ 0.000000000000000, 2.797729180000001, 0.000000000000000 ] - [ 1.075494550000000, 0.000000000000000, 1.729524510000000 ] - # 4 (N) - [ 0.926383982000000, 0.000000000000000, 1.138349580000000 ] - [ 0.000000000000000, 2.797729180000001, 0.000000000000000 ] - [ 1.075494550000000, 0.000000000000000, 1.729524510000000 ] - # 5 (O) - [ -0.647235718000000, 0.282478700000000, -0.250537140000000 ] - [ 0.279561450000000, -1.638284290000000, 0.392025870000000 ] - [ -0.236276330000000, 0.358894600000000, -0.798751650000000 ] - # 6 (O) - [ -0.647235718000000, -0.282478700000000, -0.250537140000000 ] - [ -0.279561450000000, -1.638284290000000, -0.392025870000000 ] - [ -0.236276330000000, -0.358894600000000, -0.798751650000000 ] - # 7 (O) - [ -0.647235718000000, 0.282478700000000, 0.250537140000000 ] - [ 0.279561450000000, -1.638284290000000, -0.392025870000000 ] - [ 0.236276330000000, -0.358894600000000, -0.798751650000000 ] - # 8 (O) - [ -0.647235718000000, -0.282478700000000, 0.250537140000000 ] - [ -0.279561450000000, -1.638284290000000, 0.392025870000000 ] - [ 0.236276330000000, 0.358894600000000, -0.798751650000000 ] - # 9 (O) - [ -0.809036728000000, 0.000000000000000, -0.685462580000000 ] - [ 0.000000000000000, -0.800667380000000, 0.000000000000000 ] - [ -0.666555660000000, 0.000000000000000, -1.384888140000000 ] - # 10 (O) - [ -0.809036728000000, 0.000000000000000, -0.685462580000000 ] - [ 0.000000000000000, -0.800667380000000, 0.000000000000000 ] - [ -0.666555660000000, 0.000000000000000, -1.384888140000000 ] - # 11 (O) - [ -0.809036728000000, 0.000000000000000, 0.685462580000000 ] - [ 0.000000000000000, -0.800667380000000, 0.000000000000000 ] - [ 0.666555660000000, 0.000000000000000, -1.384888140000000 ] - # 12 (O) - [ -0.809036728000000, 0.000000000000000, 0.685462580000000 ] - [ 0.000000000000000, -0.800667380000000, 0.000000000000000 ] - [ 0.666555660000000, 0.000000000000000, -1.384888140000000 ] - # 13 (O) - [ -0.647235718000000, 0.282478700000000, -0.250537140000000 ] - [ 0.279561450000000, -1.638284290000000, 0.392025870000000 ] - [ -0.236276330000000, 0.358894600000000, -0.798751650000000 ] - # 14 (O) - [ -0.647235718000000, -0.282478700000000, -0.250537140000000 ] - [ -0.279561450000000, -1.638284290000000, -0.392025870000000 ] - [ -0.236276330000000, -0.358894600000000, -0.798751650000000 ] - # 15 (O) - [ -0.647235718000000, 0.282478700000000, 0.250537140000000 ] - [ 0.279561450000000, -1.638284290000000, -0.392025870000000 ] - [ 0.236276330000000, -0.358894600000000, -0.798751650000000 ] - # 16 (O) - [ -0.647235718000000, -0.282478700000000, 0.250537140000000 ] - [ -0.279561450000000, -1.638284290000000, 0.392025870000000 ] - [ 0.236276330000000, 0.358894600000000, -0.798751650000000 ] - # 17 (K) - [ 1.177124182000000, 0.000000000000000, -0.054081630000000 ] - [ 0.000000000000000, 1.279506780000000, 0.000000000000000 ] - [ 0.125950860000000, 0.000000000000000, 1.252866930000000 ] - # 18 (K) - [ 1.177124182000000, 0.000000000000000, -0.054081630000000 ] - [ 0.000000000000000, 1.279506780000000, 0.000000000000000 ] - [ 0.125950860000000, 0.000000000000000, 1.252866930000000 ] - # 19 (K) - [ 1.177124182000000, 0.000000000000000, 0.054081630000000 ] - [ 0.000000000000000, 1.279506780000000, 0.000000000000000 ] - [ -0.125950860000000, 0.000000000000000, 1.252866930000000 ] - # 20 (K) - [ 1.177124182000000, 0.000000000000000, 0.054081630000000 ] - [ 0.000000000000000, 1.279506780000000, 0.000000000000000 ] - [ -0.125950860000000, 0.000000000000000, 1.252866930000000 ] dielectric_constant: - [ 2.103158830000000, 0.000000000000000, 0.000000000000000 ] - 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