mp-16164-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.3101570200000001, 0.0000000000000000, -0.0001911100000000 ] # a
- [ 0.0000000000000000, 11.1078241200000001, 0.0000000000000000 ] # b
- [ -6.0022101299999999, 0.0000000000000000, 10.2741747900000000 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3466794700000000, 0.9086384199999999, 0.8710608300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6533205300000000, 0.4086384200000000, 0.6289391700000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6533205300000000, 0.0913615800000000, 0.1289391700000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3466794700000000, 0.5913615800000001, 0.3710608300000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8984375100000001, 0.5210133400000000, 0.8624223400000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1015624900000000, 0.0210133400000000, 0.6375776600000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1015624900000000, 0.4789866600000000, 0.1375776600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8984375100000001, 0.9789866600000000, 0.3624223400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.5041142300000000, 0.8960625000000000, 0.1925315400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.4958857700000000, 0.3960625000000000, 0.3074684600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.4958857700000000, 0.1039375000000000, 0.8074684600000001 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.5041142300000000, 0.6039375000000000, 0.6925315399999999 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.8023196700000000, 0.6064305700000000, 0.6210340200000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.1976803300000000, 0.1064305700000000, 0.8789659800000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1976803300000000, 0.3935694300000000, 0.3789659800000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8023196700000000, 0.8935694300000000, 0.1210340200000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4847610100000000, 0.6450477400000000, 0.1964844100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1048755100000000, 0.7255627800000000, 0.6186223300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.8951244900000001, 0.2744372200000000, 0.3813776700000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.1048755100000000, 0.7744372200000000, 0.1186223300000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7130841400000000, 0.8206704500000001, 0.4821132400000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.2869158600000000, 0.3206704500000000, 0.0178867600000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2869158600000000, 0.1793295500000000, 0.5178867600000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.7130841400000000, 0.6793295499999999, 0.9821132400000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8881906000000001, 0.8209345800000000, 0.7325236500000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1118094000000000, 0.3209345800000000, 0.7674763500000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1118094000000000, 0.1790654200000000, 0.2674763500000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8881906000000001, 0.6790654200000000, 0.2325236500000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3516679400000000, 0.9757109899999999, 0.3635189900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6483320600000000, 0.4757109900000000, 0.1364810100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6483320600000000, 0.0242890100000000, 0.6364810100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3516679400000000, 0.5242890100000001, 0.8635189900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.8506165999999999, 0.9491383799999999, 0.8934047500000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.1493834000000000, 0.4491383800000000, 0.6065952500000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.1493834000000000, 0.0508616200000000, 0.1065952500000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8506165999999999, 0.5508616200000001, 0.3934047500000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.4847610100000000, 0.8549522600000000, 0.6964844100000001 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.5152389900000000, 0.3549522600000000, 0.8035155899999999 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.5152389900000000, 0.1450477400000000, 0.3035155900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8951244900000001, 0.2255627800000000, 0.8813776700000000 ]
mass: 15.999400
- symbol: F # 41
coordinates: [ 0.7563891600000000, 0.2856725700000000, 0.0606857100000000 ]
mass: 18.998403
- symbol: F # 42
coordinates: [ 0.2436108400000000, 0.7856725700000000, 0.4393142900000000 ]
mass: 18.998403
- symbol: F # 43
coordinates: [ 0.7563891600000000, 0.2143274300000000, 0.5606857100000000 ]
mass: 18.998403
- symbol: F # 44
coordinates: [ 0.2436108400000000, 0.7143274300000000, 0.9393142900000000 ]
mass: 18.998403
- symbol: Si # 45
coordinates: [ 0.7137201600000000, 0.5360664100000000, 0.7087198700000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.1221912000000000, 0.2441210200000000, 0.8902518699999999 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.1221912000000000, 0.2558789800000000, 0.3902518700000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.8778087999999999, 0.7558789800000000, 0.1097481300000000 ]
mass: 28.085500
- symbol: Si # 49
coordinates: [ 0.7150442400000000, 0.5872332200000000, 0.2410100800000000 ]
mass: 28.085500
- symbol: Si # 50
coordinates: [ 0.2849557600000000, 0.0872332200000000, 0.2589899200000000 ]
mass: 28.085500
- symbol: Si # 51
coordinates: [ 0.2849557600000000, 0.4127667800000000, 0.7589899200000000 ]
mass: 28.085500
- symbol: Si # 52
coordinates: [ 0.7150442400000000, 0.9127667800000000, 0.7410100800000000 ]
mass: 28.085500
- symbol: Si # 53
coordinates: [ 0.7137201600000000, 0.9639335900000000, 0.2087198700000000 ]
mass: 28.085500
- symbol: Si # 54
coordinates: [ 0.2862798400000000, 0.4639335900000000, 0.2912801300000000 ]
mass: 28.085500
- symbol: Si # 55
coordinates: [ 0.8778087999999999, 0.7441210200000000, 0.6097481300000001 ]
mass: 28.085500
- symbol: Si # 56
coordinates: [ 0.2862798400000000, 0.0360664100000000, 0.7912801300000000 ]
mass: 28.085500
- symbol: Dy # 57
coordinates: [ 0.2567108900000000, 0.5314060200000000, 0.0191029000000000 ]
mass: 162.500000
- symbol: Dy # 58
coordinates: [ 0.7432891100000000, 0.0314060200000000, 0.4808971000000000 ]
mass: 162.500000
- symbol: Dy # 59
coordinates: [ 0.7432891100000000, 0.4685939800000000, 0.9808971000000000 ]
mass: 162.500000
- symbol: Dy # 60
coordinates: [ 0.2567108900000000, 0.9685939800000000, 0.5191029000000000 ]
mass: 162.500000
- symbol: Dy # 61
coordinates: [ 0.4034152600000000, 0.7727175200000000, 0.3112526600000000 ]
mass: 162.500000
- symbol: Dy # 62
coordinates: [ 0.5965847399999999, 0.2727175200000000, 0.1887473400000000 ]
mass: 162.500000
- symbol: Dy # 63
coordinates: [ 0.5965847399999999, 0.2272824800000000, 0.6887473400000000 ]
mass: 162.500000
- symbol: Dy # 64
coordinates: [ 0.4034152600000000, 0.7272824800000000, 0.8112526600000000 ]
mass: 162.500000
- symbol: Dy # 65
coordinates: [ 0.1948028700000000, 0.9021403900000000, 0.9954726400000000 ]
mass: 162.500000
- symbol: Dy # 66
coordinates: [ 0.8051971300000000, 0.4021403900000000, 0.5045273600000000 ]
mass: 162.500000
- symbol: Dy # 67
coordinates: [ 0.8051971300000000, 0.0978596100000000, 0.0045273600000000 ]
mass: 162.500000
- symbol: Dy # 68
coordinates: [ 0.1948028700000000, 0.5978596100000000, 0.4954726400000000 ]
mass: 162.500000
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
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.