mp-6091-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.5771337200000008, 0.0000000000000000, -0.0028693700000000 ] # a
- [ 0.0000000000000000, 9.6251316800000009, 0.0000000000000000 ] # b
- [ -0.0288119300000000, 0.0000000000000000, 9.1026631800000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2411093500000000, 0.4139586300000000, 0.2962492100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.7588906500000000, 0.9139586300000000, 0.2037507900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.7588906500000000, 0.5860413700000000, 0.7037507900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.2411093500000000, 0.0860413700000000, 0.7962492100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.2649356300000000, 0.6612550000000000, 0.0212029100000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.7350643700000000, 0.1612550000000000, 0.4787970900000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.7350643700000000, 0.3387450000000000, 0.9787970900000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.2649356300000000, 0.8387450000000000, 0.5212029100000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.9486944800000000, 0.6854663800000000, 0.9087038500000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0513055200000000, 0.1854663800000000, 0.5912961500000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0513055200000000, 0.3145336200000000, 0.0912961500000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9486944800000000, 0.8145336200000000, 0.4087038500000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.5606890100000000, 0.6852730500000001, 0.9291975500000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.4393109900000000, 0.1852730500000000, 0.5708024500000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.4393109900000000, 0.3147269500000000, 0.0708024500000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.5606890100000000, 0.8147269499999999, 0.4291975500000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.0466513700000000, 0.8639422100000000, 0.1299713100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.9533486300000000, 0.3639422100000000, 0.3700286900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.9533486300000000, 0.1360577900000000, 0.8700286900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.0466513700000000, 0.6360577900000000, 0.6299713100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.5031036300000000, 0.9094224100000000, 0.6969503000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.4968963700000000, 0.4094224100000000, 0.8030497000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4968963700000000, 0.0905775900000000, 0.3030497000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5031036300000000, 0.5905775900000000, 0.1969503000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0001641600000000, 0.9269134900000000, 0.6948313100000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9998358400000000, 0.4269134900000000, 0.8051686900000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9998358400000000, 0.0730865100000000, 0.3051686900000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0001641600000000, 0.5730865100000000, 0.1948313100000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4547170900000000, 0.6399826199999999, 0.6269559300000001 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5452829100000000, 0.1399826200000000, 0.8730440699999999 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5452829100000000, 0.3600173800000000, 0.3730440700000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4547170900000000, 0.8600173800000001, 0.1269559300000000 ]
mass: 15.999400
- symbol: Al # 33
coordinates: [ 0.4311779500000000, 0.4221091900000000, 0.2249183800000000 ]
mass: 26.981539
- symbol: Al # 34
coordinates: [ 0.5688220500000000, 0.9221091900000000, 0.2750816200000000 ]
mass: 26.981539
- symbol: Al # 35
coordinates: [ 0.5688220500000000, 0.5778908100000000, 0.7750816200000000 ]
mass: 26.981539
- symbol: Al # 36
coordinates: [ 0.4311779500000000, 0.0778908100000000, 0.7249183800000000 ]
mass: 26.981539
- symbol: Al # 37
coordinates: [ 0.0715546300000000, 0.6925110100000000, 0.0637908300000000 ]
mass: 26.981539
- symbol: Al # 38
coordinates: [ 0.9284453700000000, 0.1925110100000000, 0.4362091700000000 ]
mass: 26.981539
- symbol: Al # 39
coordinates: [ 0.9284453700000000, 0.3074889900000000, 0.9362091700000000 ]
mass: 26.981539
- symbol: Al # 40
coordinates: [ 0.0715546300000000, 0.8074889900000000, 0.5637908300000000 ]
mass: 26.981539
- symbol: Si # 41
coordinates: [ 0.0621607100000000, 0.4170902800000000, 0.2330073200000000 ]
mass: 28.085500
- symbol: Si # 42
coordinates: [ 0.9378392900000000, 0.9170902800000000, 0.2669926800000000 ]
mass: 28.085500
- symbol: Si # 43
coordinates: [ 0.9378392900000000, 0.5829097200000000, 0.7669926800000000 ]
mass: 28.085500
- symbol: Si # 44
coordinates: [ 0.0621607100000000, 0.0829097200000000, 0.7330073200000000 ]
mass: 28.085500
- symbol: Si # 45
coordinates: [ 0.4416844100000000, 0.6983961700000000, 0.0686177200000000 ]
mass: 28.085500
- symbol: Si # 46
coordinates: [ 0.5583155900000000, 0.1983961700000000, 0.4313822800000000 ]
mass: 28.085500
- symbol: Si # 47
coordinates: [ 0.5583155900000000, 0.3016038300000000, 0.9313822800000000 ]
mass: 28.085500
- symbol: Si # 48
coordinates: [ 0.4416844100000000, 0.8016038300000000, 0.5686177200000000 ]
mass: 28.085500
- symbol: Ba # 49
coordinates: [ 0.7509427600000000, 0.9114009900000000, 0.8977318100000000 ]
mass: 137.327000
- symbol: Ba # 50
coordinates: [ 0.2490572400000000, 0.4114009900000000, 0.6022681900000000 ]
mass: 137.327000
- symbol: Ba # 51
coordinates: [ 0.2490572400000000, 0.0885990100000000, 0.1022681900000000 ]
mass: 137.327000
- symbol: Ba # 52
coordinates: [ 0.7509427600000000, 0.5885990100000000, 0.3977318100000000 ]
mass: 137.327000
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
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.