mp-24798-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.9429240199999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.9714620099999998, 8.6108247900000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.2353500299999993 ] # c
points:
- symbol: H # 1
coordinates: [ 0.6633341300000000, 0.8316670700000000, 0.6162932100000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.1683329300000000, 0.3366658700000000, 0.6162932100000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.1683329300000000, 0.8316670700000000, 0.6162932100000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.8316670700000000, 0.1683329300000000, 0.3837067900000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.7961759899999999, 0.8980880000000000, 0.7957410499999999 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.1019120000000000, 0.2038240100000000, 0.7957410499999999 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.1019120000000000, 0.8980880000000000, 0.7957410499999999 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.8980880000000000, 0.1019120000000000, 0.2042589500000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.2038240100000000, 0.1019120000000000, 0.2042589500000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.8980880000000000, 0.7961759899999999, 0.2042589500000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.3366658700000000, 0.1683329300000000, 0.3837067900000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.8316670700000000, 0.6633341300000000, 0.3837067900000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.3300008000000000, 0.1650004000000000, 0.9496265400000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.8349996000000000, 0.6699992000000000, 0.9496265400000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.8349996000000000, 0.1650004000000000, 0.9496265400000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.4983337400000000, 0.5016662600000000, 0.7170401300000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.4628426500000000, 0.2314213400000000, 0.1290743800000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.7685786600000000, 0.5371573500000000, 0.1290743800000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.7685786600000000, 0.2314213400000000, 0.1290743800000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.5647546700000000, 0.4352453300000000, 0.5375922900000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.8704906800000000, 0.4352453300000000, 0.5375922900000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.5647546700000000, 0.1295093200000000, 0.5375922900000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.0033325400000000, 0.5016662600000000, 0.7170401300000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.4983337400000000, 0.9966674599999999, 0.7170401300000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.9966674599999999, 0.4983337400000000, 0.2829598700000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.5016662600000000, 0.0033325400000000, 0.2829598700000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.5016662600000000, 0.4983337400000000, 0.2829598700000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.1650004000000000, 0.8349996000000000, 0.0503734600000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.1295093200000000, 0.5647546700000000, 0.4624077100000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.4352453300000000, 0.8704906800000000, 0.4624077100000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.4352453300000000, 0.5647546700000000, 0.4624077100000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.2314213400000000, 0.7685786600000000, 0.8709256200000000 ]
mass: 1.007940
- symbol: H # 33
coordinates: [ 0.5371573500000000, 0.7685786600000000, 0.8709256200000000 ]
mass: 1.007940
- symbol: H # 34
coordinates: [ 0.2314213400000000, 0.4628426500000000, 0.8709256200000000 ]
mass: 1.007940
- symbol: H # 35
coordinates: [ 0.6699992000000000, 0.8349996000000000, 0.0503734600000000 ]
mass: 1.007940
- symbol: H # 36
coordinates: [ 0.1650004000000000, 0.3300008000000000, 0.0503734600000000 ]
mass: 1.007940
- symbol: B # 37
coordinates: [ 0.7627919000000000, 0.2372081000000000, 0.3617062700000000 ]
mass: 10.811000
- symbol: B # 38
coordinates: [ 0.2372081000000000, 0.7627919000000000, 0.6382937300000000 ]
mass: 10.811000
- symbol: B # 39
coordinates: [ 0.2372081000000000, 0.4744161900000000, 0.6382937300000000 ]
mass: 10.811000
- symbol: B # 40
coordinates: [ 0.5255838100000000, 0.7627919000000000, 0.6382937300000000 ]
mass: 10.811000
- symbol: B # 41
coordinates: [ 0.1185409200000000, 0.0592704500000000, 0.1191378700000000 ]
mass: 10.811000
- symbol: B # 42
coordinates: [ 0.9407295500000000, 0.8814590800000000, 0.1191378700000000 ]
mass: 10.811000
- symbol: B # 43
coordinates: [ 0.9407295500000000, 0.0592704500000000, 0.1191378700000000 ]
mass: 10.811000
- symbol: B # 44
coordinates: [ 0.0592704500000000, 0.9407295500000000, 0.8808621300000000 ]
mass: 10.811000
- symbol: B # 45
coordinates: [ 0.8814590800000000, 0.9407295500000000, 0.8808621300000000 ]
mass: 10.811000
- symbol: B # 46
coordinates: [ 0.0592704500000000, 0.1185409200000000, 0.8808621300000000 ]
mass: 10.811000
- symbol: B # 47
coordinates: [ 0.4744161900000000, 0.2372081000000000, 0.3617062700000000 ]
mass: 10.811000
- symbol: B # 48
coordinates: [ 0.7627919000000000, 0.5255838100000000, 0.3617062700000000 ]
mass: 10.811000
- symbol: B # 49
coordinates: [ 0.4294585700000000, 0.5705414300000000, 0.6950396100000000 ]
mass: 10.811000
- symbol: B # 50
coordinates: [ 0.9038747600000000, 0.0961252400000000, 0.9716270600000000 ]
mass: 10.811000
- symbol: B # 51
coordinates: [ 0.9038747600000000, 0.8077495300000000, 0.9716270600000000 ]
mass: 10.811000
- symbol: B # 52
coordinates: [ 0.1922504700000000, 0.0961252400000000, 0.9716270600000000 ]
mass: 10.811000
- symbol: B # 53
coordinates: [ 0.7852075900000000, 0.3926037900000000, 0.4524712100000000 ]
mass: 10.811000
- symbol: B # 54
coordinates: [ 0.6073962100000000, 0.2147924100000000, 0.4524712100000000 ]
mass: 10.811000
- symbol: B # 55
coordinates: [ 0.6073962100000000, 0.3926037900000000, 0.4524712100000000 ]
mass: 10.811000
- symbol: B # 56
coordinates: [ 0.7259371200000000, 0.2740628800000000, 0.2141954600000000 ]
mass: 10.811000
- symbol: B # 57
coordinates: [ 0.5481257400000000, 0.2740628800000000, 0.2141954600000000 ]
mass: 10.811000
- symbol: B # 58
coordinates: [ 0.7259371200000000, 0.4518742600000000, 0.2141954600000000 ]
mass: 10.811000
- symbol: B # 59
coordinates: [ 0.1410828600000000, 0.5705414300000000, 0.6950396100000000 ]
mass: 10.811000
- symbol: B # 60
coordinates: [ 0.4294585700000000, 0.8589171400000000, 0.6950396100000000 ]
mass: 10.811000
- symbol: B # 61
coordinates: [ 0.0961252400000000, 0.9038747600000000, 0.0283729400000000 ]
mass: 10.811000
- symbol: B # 62
coordinates: [ 0.5705414300000000, 0.4294585700000000, 0.3049603900000000 ]
mass: 10.811000
- symbol: B # 63
coordinates: [ 0.5705414300000000, 0.1410828600000000, 0.3049603900000000 ]
mass: 10.811000
- symbol: B # 64
coordinates: [ 0.8589171400000000, 0.4294585700000000, 0.3049603900000000 ]
mass: 10.811000
- symbol: B # 65
coordinates: [ 0.4518742600000000, 0.7259371200000000, 0.7858045400000000 ]
mass: 10.811000
- symbol: B # 66
coordinates: [ 0.2740628800000000, 0.5481257400000000, 0.7858045400000000 ]
mass: 10.811000
- symbol: B # 67
coordinates: [ 0.2740628800000000, 0.7259371200000000, 0.7858045400000000 ]
mass: 10.811000
- symbol: B # 68
coordinates: [ 0.3926037900000000, 0.6073962100000000, 0.5475287900000000 ]
mass: 10.811000
- symbol: B # 69
coordinates: [ 0.2147924100000000, 0.6073962100000000, 0.5475287900000000 ]
mass: 10.811000
- symbol: B # 70
coordinates: [ 0.3926037900000000, 0.7852075900000000, 0.5475287900000000 ]
mass: 10.811000
- symbol: B # 71
coordinates: [ 0.8077495300000000, 0.9038747600000000, 0.0283729400000000 ]
mass: 10.811000
- symbol: B # 72
coordinates: [ 0.0961252400000000, 0.1922504700000000, 0.0283729400000000 ]
mass: 10.811000
- symbol: Cl # 73
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 35.453000
- symbol: Cl # 74
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 35.453000
- symbol: Cl # 75
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 35.453000
- symbol: Rb # 76
coordinates: [ 0.1666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 85.467800
- symbol: Rb # 77
coordinates: [ 0.8333333300000000, 0.1666666700000000, 0.6666666700000000 ]
mass: 85.467800
- symbol: Rb # 78
coordinates: [ 0.6666666700000000, 0.8333333300000000, 0.3333333300000000 ]
mass: 85.467800
- symbol: Rb # 79
coordinates: [ 0.8333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 85.467800
- symbol: Rb # 80
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 85.467800
- symbol: Rb # 81
coordinates: [ 0.3333333300000000, 0.1666666700000000, 0.6666666700000000 ]
mass: 85.467800
- symbol: Rb # 82
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 85.467800
- symbol: Rb # 83
coordinates: [ 0.1666666700000000, 0.8333333300000000, 0.3333333300000000 ]
mass: 85.467800
- symbol: Rb # 84
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 85.467800
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.