mp-6535-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.2503766100000000, 0.0000000000000000, 0.0305312800000000 ] # a
- [ 0.0000000000000000, 9.3839097500000008, 0.0000000000000000 ] # b
- [ -2.5624002400000001, 0.0000000000000000, 10.8114380899999993 ] # c
points:
- symbol: B # 1
coordinates: [ 0.7485210700000000, 0.0286631600000000, 0.4948050800000000 ]
mass: 10.811000
- symbol: B # 2
coordinates: [ 0.2514789300000000, 0.0286631600000000, 0.0051949200000000 ]
mass: 10.811000
- symbol: B # 3
coordinates: [ 0.2514789300000000, 0.9713368400000000, 0.5051949200000000 ]
mass: 10.811000
- symbol: B # 4
coordinates: [ 0.7485210700000000, 0.9713368400000000, 0.9948050800000000 ]
mass: 10.811000
- symbol: B # 5
coordinates: [ 0.6934644000000000, 0.1854419800000000, 0.7220753800000000 ]
mass: 10.811000
- symbol: B # 6
coordinates: [ 0.3065356000000000, 0.1854419800000000, 0.7779246200000000 ]
mass: 10.811000
- symbol: B # 7
coordinates: [ 0.3065356000000000, 0.8145580200000000, 0.2779246200000000 ]
mass: 10.811000
- symbol: B # 8
coordinates: [ 0.6934644000000000, 0.8145580200000000, 0.2220753800000000 ]
mass: 10.811000
- symbol: B # 9
coordinates: [ 0.2485210700000000, 0.5286631600000000, 0.4948050800000000 ]
mass: 10.811000
- symbol: B # 10
coordinates: [ 0.7514789300000000, 0.5286631600000000, 0.0051949200000000 ]
mass: 10.811000
- symbol: B # 11
coordinates: [ 0.7514789300000000, 0.4713368400000000, 0.5051949200000000 ]
mass: 10.811000
- symbol: B # 12
coordinates: [ 0.2485210700000000, 0.4713368400000000, 0.9948050800000000 ]
mass: 10.811000
- symbol: B # 13
coordinates: [ 0.1934644000000000, 0.6854419800000000, 0.7220753800000000 ]
mass: 10.811000
- symbol: B # 14
coordinates: [ 0.8065356000000000, 0.6854419800000000, 0.7779246200000000 ]
mass: 10.811000
- symbol: B # 15
coordinates: [ 0.8065356000000000, 0.3145580200000000, 0.2779246200000000 ]
mass: 10.811000
- symbol: B # 16
coordinates: [ 0.1934644000000000, 0.3145580200000000, 0.2220753800000000 ]
mass: 10.811000
- symbol: O # 17
coordinates: [ 0.6882276800000000, 0.9580138900000000, 0.2425744400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.3117723200000000, 0.9580138900000000, 0.2574255600000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.3117723200000000, 0.0419861100000000, 0.7574255600000001 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.6882276800000000, 0.0419861100000000, 0.7425744399999999 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5613402600000000, 0.7422173900000000, 0.1369924800000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4386597400000000, 0.7422173900000000, 0.3630075200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4386597400000000, 0.2577826100000000, 0.8630075200000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5613402600000000, 0.2577826100000000, 0.6369924800000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.4052549100000000, 0.4017185900000000, 0.0627369500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.5947450900000000, 0.4017185900000000, 0.4372630500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5947450900000000, 0.5982814100000000, 0.9372630500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.4052549100000000, 0.5982814100000000, 0.5627369500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4047126900000000, 0.1023085900000000, 0.0741629300000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5952873100000000, 0.1023085900000000, 0.4258370700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5952873100000000, 0.8976914100000000, 0.9258370700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4047126900000000, 0.8976914100000000, 0.5741629300000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7506784000000000, 0.1196132200000000, 0.0035596400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2493216000000000, 0.1196132200000000, 0.4964403600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.2493216000000000, 0.8803867800000000, 0.9964403600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.7506784000000000, 0.8803867800000000, 0.5035596400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.3401936400000000, 0.2362387500000000, 0.2950092400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6598063600000000, 0.2362387500000000, 0.2049907600000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6598063600000000, 0.7637612499999999, 0.7049907600000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.3401936400000000, 0.7637612499999999, 0.7950092400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.1882276800000000, 0.4580138900000000, 0.2425744400000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.8117723200000000, 0.4580138900000000, 0.2574255600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.8117723200000000, 0.5419861100000000, 0.7574255600000001 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1882276800000000, 0.5419861100000000, 0.7425744399999999 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.0613402600000000, 0.2422173900000000, 0.1369924800000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.9386597400000000, 0.2422173900000000, 0.3630075200000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.9386597400000000, 0.7577826100000000, 0.8630075200000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.0613402600000000, 0.7577826100000000, 0.6369924800000000 ]
mass: 15.999400
- symbol: O # 49
coordinates: [ 0.9052549100000000, 0.9017185900000000, 0.0627369500000000 ]
mass: 15.999400
- symbol: O # 50
coordinates: [ 0.0947450900000000, 0.9017185900000000, 0.4372630500000000 ]
mass: 15.999400
- symbol: O # 51
coordinates: [ 0.0947450900000000, 0.0982814100000000, 0.9372630500000000 ]
mass: 15.999400
- symbol: O # 52
coordinates: [ 0.9052549100000000, 0.0982814100000000, 0.5627369500000000 ]
mass: 15.999400
- symbol: O # 53
coordinates: [ 0.9047126900000000, 0.6023085900000000, 0.0741629300000000 ]
mass: 15.999400
- symbol: O # 54
coordinates: [ 0.0952873100000000, 0.6023085900000000, 0.4258370700000000 ]
mass: 15.999400
- symbol: O # 55
coordinates: [ 0.0952873100000000, 0.3976914100000000, 0.9258370700000000 ]
mass: 15.999400
- symbol: O # 56
coordinates: [ 0.9047126900000000, 0.3976914100000000, 0.5741629300000000 ]
mass: 15.999400
- symbol: O # 57
coordinates: [ 0.2506784000000000, 0.6196132200000000, 0.0035596400000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.7493216000000000, 0.6196132200000000, 0.4964403600000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.7493216000000000, 0.3803867800000000, 0.9964403600000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.2506784000000000, 0.3803867800000000, 0.5035596400000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.8401936400000000, 0.7362387500000001, 0.2950092400000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.1598063600000000, 0.7362387500000001, 0.2049907600000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.1598063600000000, 0.2637612500000000, 0.7049907600000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.8401936400000000, 0.2637612500000000, 0.7950092400000000 ]
mass: 15.999400
- symbol: Al # 65
coordinates: [ 0.5000000000000000, 0.9110017000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 66
coordinates: [ 0.5000000000000000, 0.0889983000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 67
coordinates: [ 0.5556474700000000, 0.2499335000000000, 0.0287231500000000 ]
mass: 26.981539
- symbol: Al # 68
coordinates: [ 0.4443525300000000, 0.2499335000000000, 0.4712768500000000 ]
mass: 26.981539
- symbol: Al # 69
coordinates: [ 0.4443525300000000, 0.7500665000000000, 0.9712768500000000 ]
mass: 26.981539
- symbol: Al # 70
coordinates: [ 0.5556474700000000, 0.7500665000000000, 0.5287231500000000 ]
mass: 26.981539
- symbol: Al # 71
coordinates: [ 0.0000000000000000, 0.4110017000000000, 0.7500000000000000 ]
mass: 26.981539
- symbol: Al # 72
coordinates: [ 0.0000000000000000, 0.5889983000000000, 0.2500000000000000 ]
mass: 26.981539
- symbol: Al # 73
coordinates: [ 0.0556474700000000, 0.7499335000000000, 0.0287231500000000 ]
mass: 26.981539
- symbol: Al # 74
coordinates: [ 0.9443525300000000, 0.7499335000000000, 0.4712768500000000 ]
mass: 26.981539
- symbol: Al # 75
coordinates: [ 0.9443525300000000, 0.2500665000000000, 0.9712768500000000 ]
mass: 26.981539
- symbol: Al # 76
coordinates: [ 0.0556474700000000, 0.2500665000000000, 0.5287231500000000 ]
mass: 26.981539
- symbol: Nd # 77
coordinates: [ 0.5000000000000000, 0.4620882200000000, 0.7500000000000000 ]
mass: 144.242000
- symbol: Nd # 78
coordinates: [ 0.5000000000000000, 0.5379117800000000, 0.2500000000000000 ]
mass: 144.242000
- symbol: Nd # 79
coordinates: [ 0.0000000000000000, 0.9620882200000000, 0.7500000000000000 ]
mass: 144.242000
- symbol: Nd # 80
coordinates: [ 0.0000000000000000, 0.0379117800000000, 0.2500000000000000 ]
mass: 144.242000
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
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.