mp-6397-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.0535847700000005, 0.0000000000000000, 0.0629195500000000 ] # a
- [ 0.0000000000000000, 8.2588608400000005, 0.0000000000000000 ] # b
- [ -3.1742247899999998, 0.0000000000000000, 7.8974697699999998 ] # c
points:
- symbol: O # 1
coordinates: [ 0.8888271300000000, 0.6271852700000000, 0.8674527100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1111728700000000, 0.6271852700000000, 0.6325472900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.1111728700000000, 0.3728147300000000, 0.1325472900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.8888271300000000, 0.3728147300000000, 0.3674527100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.8378820800000000, 0.8366406900000000, 0.6557171700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.1621179200000000, 0.8366406900000000, 0.8442828300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.1621179200000000, 0.1633593100000000, 0.3442828300000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.8378820800000000, 0.1633593100000000, 0.1557171700000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.1604938700000000, 0.2703127800000000, 0.7774145900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.8395061300000000, 0.2703127800000000, 0.7225854100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.3774168000000000, 0.5856116700000000, 0.4402743300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.6225832000000000, 0.5856116700000000, 0.0597256700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.6225832000000000, 0.4143883300000000, 0.5597256700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.3774168000000000, 0.4143883300000000, 0.9402743300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.1604938700000000, 0.7296872200000000, 0.2774145900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.8395061300000000, 0.7296872200000000, 0.2225854100000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3888271300000000, 0.1271852700000000, 0.8674527100000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.6111728700000000, 0.1271852700000000, 0.6325472900000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.6111728700000000, 0.8728147300000000, 0.1325472900000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.3888271300000000, 0.8728147300000000, 0.3674527100000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.3378820800000000, 0.3366406900000000, 0.6557171700000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6621179200000000, 0.3366406900000000, 0.8442828300000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.6621179200000000, 0.6633593100000000, 0.3442828300000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.3378820800000000, 0.6633593100000000, 0.1557171700000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6604938700000000, 0.7703127800000000, 0.7774145900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.3395061300000000, 0.7703127800000000, 0.7225854100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8774168000000000, 0.0856116700000000, 0.4402743300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.1225832000000000, 0.0856116700000000, 0.0597256700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.1225832000000000, 0.9143883300000000, 0.5597256700000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.8774168000000000, 0.9143883300000000, 0.9402743300000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6604938700000000, 0.2296872200000000, 0.2774145900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3395061300000000, 0.2296872200000000, 0.2225854100000000 ]
mass: 15.999400
- symbol: Na # 33
coordinates: [ 0.8595545300000000, 0.5524319900000000, 0.5643808200000000 ]
mass: 22.989769
- symbol: Na # 34
coordinates: [ 0.1404454700000000, 0.4475680100000000, 0.4356191800000000 ]
mass: 22.989769
- symbol: Na # 35
coordinates: [ 0.1404454700000000, 0.5524319900000000, 0.9356191800000000 ]
mass: 22.989769
- symbol: Na # 36
coordinates: [ 0.8595545300000000, 0.4475680100000000, 0.0643808200000000 ]
mass: 22.989769
- symbol: Na # 37
coordinates: [ 0.3595545300000000, 0.0524319900000000, 0.5643808200000000 ]
mass: 22.989769
- symbol: Na # 38
coordinates: [ 0.6404454700000000, 0.9475680100000000, 0.4356191800000000 ]
mass: 22.989769
- symbol: Na # 39
coordinates: [ 0.6404454700000000, 0.0524319900000000, 0.9356191800000000 ]
mass: 22.989769
- symbol: Na # 40
coordinates: [ 0.3595545300000000, 0.9475680100000000, 0.0643808200000000 ]
mass: 22.989769
- symbol: S # 41
coordinates: [ 0.1842122900000000, 0.2153037900000000, 0.1874091900000000 ]
mass: 32.065000
- symbol: S # 42
coordinates: [ 0.8157877100000001, 0.7846962100000000, 0.8125908100000000 ]
mass: 32.065000
- symbol: S # 43
coordinates: [ 0.8157877100000001, 0.2153037900000000, 0.3125908100000000 ]
mass: 32.065000
- symbol: S # 44
coordinates: [ 0.1842122900000000, 0.7846962100000000, 0.6874091900000000 ]
mass: 32.065000
- symbol: S # 45
coordinates: [ 0.6842122899999999, 0.7153037900000000, 0.1874091900000000 ]
mass: 32.065000
- symbol: S # 46
coordinates: [ 0.3157877100000000, 0.2846962100000000, 0.8125908100000000 ]
mass: 32.065000
- symbol: S # 47
coordinates: [ 0.3157877100000000, 0.7153037900000000, 0.3125908100000000 ]
mass: 32.065000
- symbol: S # 48
coordinates: [ 0.6842122899999999, 0.2846962100000000, 0.6874091900000000 ]
mass: 32.065000
- symbol: Ca # 49
coordinates: [ 0.0000000000000000, 0.9398662200000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 50
coordinates: [ 0.0000000000000000, 0.0601337800000000, 0.7500000000000000 ]
mass: 40.078000
- symbol: Ca # 51
coordinates: [ 0.5000000000000000, 0.4398662200000000, 0.2500000000000000 ]
mass: 40.078000
- symbol: Ca # 52
coordinates: [ 0.5000000000000000, 0.5601337800000000, 0.7500000000000000 ]
mass: 40.078000
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.