mp-13042-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 9.7399339099999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ -4.8699669600000002, 8.4350301999999999, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.5735414300000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.5124466100000000, 0.1531611000000000, 0.4327848300000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.8468389000000000, 0.3592855100000000, 0.4327848300000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6407144900000000, 0.4875533900000000, 0.4327848300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8198277700000000, 0.8457799499999999, 0.4005485100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1542200500000000, 0.9740478200000000, 0.4005485100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.0259521800000000, 0.1801722300000000, 0.4005485100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.4875533900000000, 0.8468389000000000, 0.5672151700000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.1531611000000000, 0.6407144900000000, 0.5672151700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.3592855100000000, 0.5124466100000000, 0.5672151700000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1801722300000000, 0.1542200500000000, 0.5994514900000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.9740478200000000, 0.8198277700000000, 0.5994514900000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8457799499999999, 0.0259521800000000, 0.5994514900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1791132800000000, 0.4864944400000000, 0.7661181600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.5135055600000000, 0.6926188400000000, 0.7661181600000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.3073811600000000, 0.8208867200000000, 0.7661181600000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.4864944400000000, 0.1791132800000000, 0.7338818400000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.8208867200000000, 0.3073811600000000, 0.7338818400000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6926188400000000, 0.5135055600000000, 0.7338818400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1542200500000000, 0.1801722300000000, 0.9005485100000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.8198277700000000, 0.9740478200000000, 0.9005485100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0259521800000000, 0.8457799499999999, 0.9005485100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.8468389000000000, 0.4875533900000000, 0.9327848300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6407144900000000, 0.1531611000000000, 0.9327848300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5124466100000000, 0.3592855100000000, 0.9327848300000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8457799499999999, 0.8198277700000000, 0.0994514900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1801722300000000, 0.0259521800000000, 0.0994514900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9740478200000000, 0.1542200500000000, 0.0994514900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1531611000000000, 0.5124466100000000, 0.0672151700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4875533900000000, 0.6407144900000000, 0.0672151700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.3592855100000000, 0.8468389000000000, 0.0672151700000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.8208867200000000, 0.5135055600000000, 0.2338818400000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4864944400000000, 0.3073811600000000, 0.2338818400000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.6926188400000000, 0.1791132800000000, 0.2338818400000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5135055600000000, 0.8208867200000000, 0.2661181600000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.3073811600000000, 0.4864944400000000, 0.2661181600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.1791132800000000, 0.6926188400000000, 0.2661181600000000 ]
mass: 15.999400
- symbol: Na # 37
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 22.989769
- symbol: Na # 41
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 22.989769
- symbol: Sr # 43
coordinates: [ 0.6666666700000000, 0.6846376300000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 44
coordinates: [ 0.3153623700000000, 0.9820290400000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 45
coordinates: [ 0.0179709600000000, 0.3333333300000000, 0.5833333300000000 ]
mass: 87.620000
- symbol: Sr # 46
coordinates: [ 0.3333333300000000, 0.3153623700000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 47
coordinates: [ 0.6846376300000000, 0.0179709600000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 48
coordinates: [ 0.9820290400000000, 0.6666666700000000, 0.4166666700000000 ]
mass: 87.620000
- symbol: Sr # 49
coordinates: [ 0.3333333300000000, 0.0179709600000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 50
coordinates: [ 0.9820290400000000, 0.3153623700000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 51
coordinates: [ 0.6846376300000000, 0.6666666700000000, 0.9166666700000000 ]
mass: 87.620000
- symbol: Sr # 52
coordinates: [ 0.0000000000000000, 0.6486957000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 53
coordinates: [ 0.3513043000000000, 0.3513043000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 54
coordinates: [ 0.6486957000000000, 0.0000000000000000, 0.7500000000000000 ]
mass: 87.620000
- symbol: Sr # 55
coordinates: [ 0.0000000000000000, 0.3513043000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 56
coordinates: [ 0.6486957000000000, 0.6486957000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 57
coordinates: [ 0.3513043000000000, 0.0000000000000000, 0.2500000000000000 ]
mass: 87.620000
- symbol: Sr # 58
coordinates: [ 0.6666666700000000, 0.9820290400000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 59
coordinates: [ 0.0179709600000000, 0.6846376300000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Sr # 60
coordinates: [ 0.3153623700000000, 0.3333333300000000, 0.0833333300000000 ]
mass: 87.620000
- symbol: Ta # 61
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 62
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 63
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.3333333300000000 ]
mass: 180.947880
- symbol: Ta # 64
coordinates: [ 0.6666666700000000, 0.3333333300000000, 0.8333333300000000 ]
mass: 180.947880
- symbol: Ta # 65
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.6666666700000000 ]
mass: 180.947880
- symbol: Ta # 66
coordinates: [ 0.3333333300000000, 0.6666666700000000, 0.1666666700000000 ]
mass: 180.947880
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
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.