mp-560121-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.1448489600000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.6679870700000006, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 8.5961140300000007 ] # c
points:
- symbol: H # 1
coordinates: [ 0.6243169800000000, 0.4653617700000000, 0.3641883100000000 ]
mass: 1.007940
- symbol: H # 2
coordinates: [ 0.8756830200000000, 0.4653617700000000, 0.8641883100000000 ]
mass: 1.007940
- symbol: H # 3
coordinates: [ 0.6616503500000001, 0.0625095400000000, 0.4433622000000000 ]
mass: 1.007940
- symbol: H # 4
coordinates: [ 0.0146675100000000, 0.7600401600000000, 0.3885820700000000 ]
mass: 1.007940
- symbol: H # 5
coordinates: [ 0.6243169800000000, 0.0346382300000000, 0.8641883100000000 ]
mass: 1.007940
- symbol: H # 6
coordinates: [ 0.7004190100000000, 0.9367387000000000, 0.0047887200000000 ]
mass: 1.007940
- symbol: H # 7
coordinates: [ 0.0146675100000000, 0.7399598400000000, 0.8885820700000000 ]
mass: 1.007940
- symbol: H # 8
coordinates: [ 0.3072466100000000, 0.0651810800000000, 0.6738742000000000 ]
mass: 1.007940
- symbol: H # 9
coordinates: [ 0.8072466100000000, 0.5651810800000000, 0.3261258000000000 ]
mass: 1.007940
- symbol: H # 10
coordinates: [ 0.6927533900000000, 0.5651810800000000, 0.8261258000000000 ]
mass: 1.007940
- symbol: H # 11
coordinates: [ 0.1616503500000000, 0.9374904600000000, 0.0566378000000000 ]
mass: 1.007940
- symbol: H # 12
coordinates: [ 0.1243169800000000, 0.5346382300000000, 0.1358116900000000 ]
mass: 1.007940
- symbol: H # 13
coordinates: [ 0.7004190100000000, 0.5632613000000000, 0.5047887200000000 ]
mass: 1.007940
- symbol: H # 14
coordinates: [ 0.3072466100000000, 0.4348189200000000, 0.1738742000000000 ]
mass: 1.007940
- symbol: H # 15
coordinates: [ 0.8072466100000000, 0.9348189200000000, 0.8261258000000000 ]
mass: 1.007940
- symbol: H # 16
coordinates: [ 0.1927533900000000, 0.4348189200000000, 0.6738742000000000 ]
mass: 1.007940
- symbol: H # 17
coordinates: [ 0.8383496499999999, 0.0625095400000000, 0.9433622000000000 ]
mass: 1.007940
- symbol: H # 18
coordinates: [ 0.2004190100000000, 0.0632613000000000, 0.4952112800000000 ]
mass: 1.007940
- symbol: H # 19
coordinates: [ 0.8756830200000000, 0.0346382300000000, 0.3641883100000000 ]
mass: 1.007940
- symbol: H # 20
coordinates: [ 0.2004190100000000, 0.4367387000000000, 0.9952112800000000 ]
mass: 1.007940
- symbol: H # 21
coordinates: [ 0.7995809900000000, 0.9367387000000000, 0.5047887200000000 ]
mass: 1.007940
- symbol: H # 22
coordinates: [ 0.3383496500000000, 0.5625095400000000, 0.0566378000000000 ]
mass: 1.007940
- symbol: H # 23
coordinates: [ 0.9853324900000000, 0.2399598400000000, 0.6114179300000000 ]
mass: 1.007940
- symbol: H # 24
coordinates: [ 0.1927533900000000, 0.0651810800000000, 0.1738742000000000 ]
mass: 1.007940
- symbol: H # 25
coordinates: [ 0.6927533900000000, 0.9348189200000000, 0.3261258000000000 ]
mass: 1.007940
- symbol: H # 26
coordinates: [ 0.3756830200000000, 0.5346382300000000, 0.6358116900000000 ]
mass: 1.007940
- symbol: H # 27
coordinates: [ 0.2995809900000000, 0.0632613000000000, 0.9952112800000000 ]
mass: 1.007940
- symbol: H # 28
coordinates: [ 0.8383496499999999, 0.4374904600000000, 0.4433622000000000 ]
mass: 1.007940
- symbol: H # 29
coordinates: [ 0.3756830200000000, 0.9653617700000000, 0.1358116900000000 ]
mass: 1.007940
- symbol: H # 30
coordinates: [ 0.2995809900000000, 0.4367387000000000, 0.4952112800000000 ]
mass: 1.007940
- symbol: H # 31
coordinates: [ 0.3383496500000000, 0.9374904600000000, 0.5566378000000000 ]
mass: 1.007940
- symbol: H # 32
coordinates: [ 0.5146675100000000, 0.2399598400000000, 0.1114179300000000 ]
mass: 1.007940
- symbol: H # 33
coordinates: [ 0.9853324900000000, 0.2600401600000000, 0.1114179300000000 ]
mass: 1.007940
- symbol: H # 34
coordinates: [ 0.7995809900000000, 0.5632613000000000, 0.0047887200000000 ]
mass: 1.007940
- symbol: H # 35
coordinates: [ 0.4853324900000000, 0.7600401600000000, 0.8885820700000000 ]
mass: 1.007940
- symbol: H # 36
coordinates: [ 0.1616503500000000, 0.5625095400000000, 0.5566378000000000 ]
mass: 1.007940
- symbol: H # 37
coordinates: [ 0.4853324900000000, 0.7399598400000000, 0.3885820700000000 ]
mass: 1.007940
- symbol: H # 38
coordinates: [ 0.1243169800000000, 0.9653617700000000, 0.6358116900000000 ]
mass: 1.007940
- symbol: H # 39
coordinates: [ 0.6616503500000001, 0.4374904600000000, 0.9433622000000000 ]
mass: 1.007940
- symbol: H # 40
coordinates: [ 0.5146675100000000, 0.2600401600000000, 0.6114179300000000 ]
mass: 1.007940
- symbol: C # 41
coordinates: [ 0.4854127900000000, 0.2519967300000000, 0.8414774300000000 ]
mass: 12.010700
- symbol: C # 42
coordinates: [ 0.5145872100000000, 0.7519967300000000, 0.6585225700000000 ]
mass: 12.010700
- symbol: C # 43
coordinates: [ 0.9854127900000000, 0.7519967300000000, 0.1585225700000000 ]
mass: 12.010700
- symbol: C # 44
coordinates: [ 0.4854127900000000, 0.2480032700000000, 0.3414774300000000 ]
mass: 12.010700
- symbol: C # 45
coordinates: [ 0.9854127900000000, 0.7480032700000000, 0.6585225700000000 ]
mass: 12.010700
- symbol: C # 46
coordinates: [ 0.0145872100000000, 0.2519967300000000, 0.3414774300000000 ]
mass: 12.010700
- symbol: C # 47
coordinates: [ 0.0145872100000000, 0.2480032700000000, 0.8414774300000000 ]
mass: 12.010700
- symbol: C # 48
coordinates: [ 0.5145872100000000, 0.7480032700000000, 0.1585225700000000 ]
mass: 12.010700
- symbol: N # 49
coordinates: [ 0.7430671100000000, 0.9917050500000000, 0.9102836399999999 ]
mass: 14.006700
- symbol: N # 50
coordinates: [ 0.7430671100000000, 0.5082949500000000, 0.4102836400000000 ]
mass: 14.006700
- symbol: N # 51
coordinates: [ 0.2430671100000000, 0.4917050500000000, 0.0897163600000000 ]
mass: 14.006700
- symbol: N # 52
coordinates: [ 0.7569328900000000, 0.9917050500000000, 0.4102836400000000 ]
mass: 14.006700
- symbol: N # 53
coordinates: [ 0.2430671100000000, 0.0082949500000000, 0.5897163600000001 ]
mass: 14.006700
- symbol: N # 54
coordinates: [ 0.2569328900000000, 0.4917050500000000, 0.5897163600000001 ]
mass: 14.006700
- symbol: N # 55
coordinates: [ 0.7569328900000000, 0.5082949500000000, 0.9102836399999999 ]
mass: 14.006700
- symbol: N # 56
coordinates: [ 0.2569328900000000, 0.0082949500000000, 0.0897163600000000 ]
mass: 14.006700
- symbol: O # 57
coordinates: [ 0.9716472600000000, 0.3151118600000000, 0.2139124300000000 ]
mass: 15.999400
- symbol: O # 58
coordinates: [ 0.4854301100000000, 0.8101513299999999, 0.5301938100000000 ]
mass: 15.999400
- symbol: O # 59
coordinates: [ 0.5283527400000000, 0.1848881400000000, 0.2139124300000000 ]
mass: 15.999400
- symbol: O # 60
coordinates: [ 0.9219635400000000, 0.8598476100000000, 0.6667058500000000 ]
mass: 15.999400
- symbol: O # 61
coordinates: [ 0.4219635400000000, 0.3598476100000000, 0.3332941500000000 ]
mass: 15.999400
- symbol: O # 62
coordinates: [ 0.0283527400000000, 0.6848881400000000, 0.7860875700000000 ]
mass: 15.999400
- symbol: O # 63
coordinates: [ 0.5780364600000000, 0.6401523900000000, 0.6667058500000000 ]
mass: 15.999400
- symbol: O # 64
coordinates: [ 0.0145698900000000, 0.8101513299999999, 0.0301938100000000 ]
mass: 15.999400
- symbol: O # 65
coordinates: [ 0.0780364600000000, 0.3598476100000000, 0.8332941500000000 ]
mass: 15.999400
- symbol: O # 66
coordinates: [ 0.4219635400000000, 0.1401523900000000, 0.8332941500000000 ]
mass: 15.999400
- symbol: O # 67
coordinates: [ 0.9716472600000000, 0.1848881400000000, 0.7139124300000000 ]
mass: 15.999400
- symbol: O # 68
coordinates: [ 0.5145698900000000, 0.3101513300000000, 0.9698061900000000 ]
mass: 15.999400
- symbol: O # 69
coordinates: [ 0.0283527400000000, 0.8151118600000000, 0.2860875700000000 ]
mass: 15.999400
- symbol: O # 70
coordinates: [ 0.9219635400000000, 0.6401523900000000, 0.1667058500000000 ]
mass: 15.999400
- symbol: O # 71
coordinates: [ 0.4716472600000000, 0.8151118600000000, 0.7860875700000000 ]
mass: 15.999400
- symbol: O # 72
coordinates: [ 0.5780364600000000, 0.8598476100000000, 0.1667058500000000 ]
mass: 15.999400
- symbol: O # 73
coordinates: [ 0.4854301100000000, 0.6898486700000001, 0.0301938100000000 ]
mass: 15.999400
- symbol: O # 74
coordinates: [ 0.4716472600000000, 0.6848881400000000, 0.2860875700000000 ]
mass: 15.999400
- symbol: O # 75
coordinates: [ 0.9854301100000000, 0.1898486700000000, 0.9698061900000000 ]
mass: 15.999400
- symbol: O # 76
coordinates: [ 0.9854301100000000, 0.3101513300000000, 0.4698061900000000 ]
mass: 15.999400
- symbol: O # 77
coordinates: [ 0.5145698900000000, 0.1898486700000000, 0.4698061900000000 ]
mass: 15.999400
- symbol: O # 78
coordinates: [ 0.0780364600000000, 0.1401523900000000, 0.3332941500000000 ]
mass: 15.999400
- symbol: O # 79
coordinates: [ 0.5283527400000000, 0.3151118600000000, 0.7139124300000000 ]
mass: 15.999400
- symbol: O # 80
coordinates: [ 0.0145698900000000, 0.6898486700000001, 0.5301938100000000 ]
mass: 15.999400
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
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
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.