mp-24120-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 6.5553589900000002, 0.0000000000000000, -0.0266996400000000 ] # a
- [ 0.0000000000000000, 15.0853410700000001, 0.0000000000000000 ] # b
- [ -3.0756306699999998, 0.0000000000000000, 5.0875611300000001 ] # c
points:
- symbol: H # 1
coordinates: [ 0.6962382000000000, 0.3298495900000000, 0.8427724100000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.1962382000000000, 0.1701504100000000, 0.3427724100000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.2353044400000000, 0.4930314400000000, 0.9048843100000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.7353044399999999, 0.0069685600000000, 0.4048843100000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.2513596200000000, 0.4145586800000000, 0.7312468700000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.7513596200000000, 0.0854413200000000, 0.2312468700000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.2372424700000000, 0.0123033400000000, 0.4804547900000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.7372424700000000, 0.4876966600000000, 0.9804547900000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.9067379800000001, 0.4327156500000000, 0.6480722000000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.4067379800000000, 0.0672843500000000, 0.1480722000000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.1962382000000000, 0.8298495900000000, 0.8427724100000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.6962382000000000, 0.6701504100000000, 0.3427724100000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.7353044399999999, 0.9930314400000000, 0.9048843100000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.2353044400000000, 0.5069685600000000, 0.4048843100000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.7513596200000000, 0.9145586800000000, 0.7312468700000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.2513596200000000, 0.5854413200000000, 0.2312468700000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.7372424700000000, 0.5123033400000000, 0.4804547900000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.2372424700000000, 0.9876966600000000, 0.9804547900000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.4067379800000000, 0.9327156500000000, 0.6480722000000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.9067379800000001, 0.5672843500000000, 0.1480722000000000 ]
mass: 1.007940
- symbol: O # 21
coordinates: [ 0.7458905700000000, 0.4464898500000000, 0.4936110000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.7330945700000000, 0.0736663800000000, 0.3869243100000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.2330945700000000, 0.4263336200000000, 0.8869243100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.2458905700000000, 0.0535101500000000, 0.9936110000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.7605491400000000, 0.3744174100000000, 0.0001263400000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.2605491400000000, 0.1255825900000000, 0.5001263400000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.8961963100000000, 0.2764459700000000, 0.4354977800000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3961963100000000, 0.2235540300000000, 0.9354977799999999 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.2281283000000000, 0.3992233800000000, 0.4346893100000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.7281283000000000, 0.1007766200000000, 0.9346893100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.1241688000000000, 0.2485377600000000, 0.1545347900000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.6241688000000000, 0.2514622400000000, 0.6545347900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.2458905700000000, 0.9464898500000000, 0.4936110000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2330945700000000, 0.5736663800000000, 0.3869243100000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7330945700000000, 0.9263336200000000, 0.8869243100000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.7458905700000000, 0.5535101500000000, 0.9936110000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.2605491400000000, 0.8744174100000000, 0.0001263400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7605491400000000, 0.6255825900000000, 0.5001263400000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3961963100000000, 0.7764459700000000, 0.4354977800000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.8961963100000000, 0.7235540300000000, 0.9354977799999999 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.7281283000000000, 0.8992233800000000, 0.4346893100000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2281283000000000, 0.6007766200000000, 0.9346893100000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.6241688000000000, 0.7485377600000001, 0.1545347900000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.1241688000000000, 0.7514622399999999, 0.6545347900000000 ]
mass: 15.999400
- symbol: Ca # 45
coordinates: [ 0.4915088200000000, 0.3301268500000000, 0.2546290800000000 ]
mass: 40.078000
- symbol: Ca # 46
coordinates: [ 0.9915088200000000, 0.1698731500000000, 0.7546290800000000 ]
mass: 40.078000
- symbol: Ca # 47
coordinates: [ 0.9915088200000000, 0.8301268500000000, 0.2546290800000000 ]
mass: 40.078000
- symbol: Ca # 48
coordinates: [ 0.4915088200000000, 0.6698731500000000, 0.7546290800000000 ]
mass: 40.078000
- symbol: As # 49
coordinates: [ 0.0090807300000000, 0.3244580400000000, 0.2709568400000000 ]
mass: 74.921600
- symbol: As # 50
coordinates: [ 0.5090807300000000, 0.1755419600000000, 0.7709568400000000 ]
mass: 74.921600
- symbol: As # 51
coordinates: [ 0.5090807300000000, 0.8244580400000000, 0.2709568400000000 ]
mass: 74.921600
- symbol: As # 52
coordinates: [ 0.0090807300000000, 0.6755419600000000, 0.7709568400000000 ]
mass: 74.921600
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.