Materials id 4604 / Li7VN4 / bdt

Phonon band structure

../../_images/mp-4604-band.png

Phonon DOS

../../_images/mp-4604-dos.png

Thermal properties at constant volume

../../_images/mp-4604-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     9.4881957400000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     9.4881957400000001,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.4881957400000001 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.8644144800000000,  0.3800552300000000,  0.3960655500000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.3644144800000000,  0.1199447700000000,  0.6039344500000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.1355855200000000,  0.8800552300000000,  0.1039344500000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.1199447700000000,  0.6039344500000000,  0.3644144800000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.1039344500000000,  0.1355855200000000,  0.8800552300000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.6039344500000000,  0.3644144800000000,  0.1199447700000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.3800552300000000,  0.3960655500000000,  0.8644144800000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.3960655500000000,  0.8644144800000000,  0.3800552300000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.8800552300000000,  0.1039344500000000,  0.1355855200000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.6199447700000000,  0.8960655500000000,  0.6355855200000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.8960655500000000,  0.6355855200000000,  0.6199447700000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.6355855200000000,  0.6199447700000000,  0.8960655500000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.1355855200000000,  0.6199447700000000,  0.6039344500000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.6355855200000000,  0.8800552300000000,  0.3960655500000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.8644144800000000,  0.1199447700000000,  0.8960655500000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.8800552300000000,  0.3960655500000000,  0.6355855200000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.8960655500000000,  0.8644144800000000,  0.1199447700000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.3960655500000000,  0.6355855200000000,  0.8800552300000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.6199447700000000,  0.6039344500000000,  0.1355855200000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.6039344500000000,  0.1355855200000000,  0.6199447700000000 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.1199447700000000,  0.8960655500000000,  0.8644144800000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.3800552300000000,  0.1039344500000000,  0.3644144800000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.1039344500000000,  0.3644144800000000,  0.3800552300000000 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.8693002200000000,  0.6303188500000000,  0.1157806600000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.3644144800000000,  0.3800552300000000,  0.1039344500000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.1303188500000000,  0.1157806600000000,  0.6306997800000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.3696811500000000,  0.8842193400000000,  0.1306997800000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.1157806600000000,  0.6306997800000000,  0.1303188500000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.1306997800000000,  0.3696811500000000,  0.8842193400000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.6306997800000000,  0.1303188500000000,  0.1157806600000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.3842193400000000,  0.3693002200000000,  0.6303188500000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.3693002200000000,  0.6303188500000000,  0.3842193400000000 ]
  mass: 6.941000
- symbol: Li # 33
  coordinates: [  0.8842193400000000,  0.1306997800000000,  0.3696811500000000 ]
  mass: 6.941000
- symbol: Li # 34
  coordinates: [  0.6157806600000000,  0.8693002200000000,  0.8696811500000000 ]
  mass: 6.941000
- symbol: Li # 35
  coordinates: [  0.8693002200000000,  0.8696811500000000,  0.6157806600000000 ]
  mass: 6.941000
- symbol: Li # 36
  coordinates: [  0.8696811500000000,  0.6157806600000000,  0.8693002200000000 ]
  mass: 6.941000
- symbol: Li # 37
  coordinates: [  0.3696811500000000,  0.6157806600000000,  0.6306997800000000 ]
  mass: 6.941000
- symbol: Li # 38
  coordinates: [  0.8696811500000000,  0.8842193400000000,  0.3693002200000000 ]
  mass: 6.941000
- symbol: Li # 39
  coordinates: [  0.6303188500000000,  0.1157806600000000,  0.8693002200000000 ]
  mass: 6.941000
- symbol: Li # 40
  coordinates: [  0.8842193400000000,  0.3693002200000000,  0.8696811500000000 ]
  mass: 6.941000
- symbol: Li # 41
  coordinates: [  0.1330166500000000,  0.1330166500000000,  0.1330166500000000 ]
  mass: 6.941000
- symbol: Li # 42
  coordinates: [  0.3669833500000000,  0.8669833500000000,  0.6330166500000000 ]
  mass: 6.941000
- symbol: Li # 43
  coordinates: [  0.6330166500000000,  0.3669833500000000,  0.8669833500000000 ]
  mass: 6.941000
- symbol: Li # 44
  coordinates: [  0.8669833500000000,  0.6330166500000000,  0.3669833500000000 ]
  mass: 6.941000
- symbol: Li # 45
  coordinates: [  0.8669833500000000,  0.8669833500000000,  0.8669833500000000 ]
  mass: 6.941000
- symbol: Li # 46
  coordinates: [  0.6330166500000000,  0.1330166500000000,  0.3669833500000000 ]
  mass: 6.941000
- symbol: Li # 47
  coordinates: [  0.3669833500000000,  0.6330166500000000,  0.1330166500000000 ]
  mass: 6.941000
- symbol: Li # 48
  coordinates: [  0.1330166500000000,  0.3669833500000000,  0.6330166500000000 ]
  mass: 6.941000
- symbol: Li # 49
  coordinates: [  0.1303188500000000,  0.3842193400000000,  0.1306997800000000 ]
  mass: 6.941000
- symbol: Li # 50
  coordinates: [  0.1306997800000000,  0.1303188500000000,  0.3842193400000000 ]
  mass: 6.941000
- symbol: Li # 51
  coordinates: [  0.3842193400000000,  0.1306997800000000,  0.1303188500000000 ]
  mass: 6.941000
- symbol: Li # 52
  coordinates: [  0.1157806600000000,  0.8693002200000000,  0.6303188500000000 ]
  mass: 6.941000
- symbol: Li # 53
  coordinates: [  0.6306997800000000,  0.3696811500000000,  0.6157806600000000 ]
  mass: 6.941000
- symbol: Li # 54
  coordinates: [  0.6157806600000000,  0.6306997800000000,  0.3696811500000000 ]
  mass: 6.941000
- symbol: Li # 55
  coordinates: [  0.3693002200000000,  0.8696811500000000,  0.8842193400000000 ]
  mass: 6.941000
- symbol: Li # 56
  coordinates: [  0.6303188500000000,  0.3842193400000000,  0.3693002200000000 ]
  mass: 6.941000
- symbol: N  # 57
  coordinates: [  0.9857817300000000,  0.2593554600000000,  0.0214575600000000 ]
  mass: 14.006700
- symbol: N  # 58
  coordinates: [  0.4857817300000000,  0.2406445400000000,  0.9785424400000000 ]
  mass: 14.006700
- symbol: N  # 59
  coordinates: [  0.0142182700000000,  0.7593554600000000,  0.4785424400000000 ]
  mass: 14.006700
- symbol: N  # 60
  coordinates: [  0.2406445400000000,  0.9785424400000000,  0.4857817300000000 ]
  mass: 14.006700
- symbol: N  # 61
  coordinates: [  0.4785424400000000,  0.0142182700000000,  0.7593554600000000 ]
  mass: 14.006700
- symbol: N  # 62
  coordinates: [  0.9785424400000000,  0.4857817300000000,  0.2406445400000000 ]
  mass: 14.006700
- symbol: N  # 63
  coordinates: [  0.2593554600000000,  0.0214575600000000,  0.9857817300000000 ]
  mass: 14.006700
- symbol: N  # 64
  coordinates: [  0.0214575600000000,  0.9857817300000000,  0.2593554600000000 ]
  mass: 14.006700
- symbol: N  # 65
  coordinates: [  0.7593554600000000,  0.4785424400000000,  0.0142182700000000 ]
  mass: 14.006700
- symbol: N  # 66
  coordinates: [  0.7406445400000000,  0.5214575600000000,  0.5142182700000000 ]
  mass: 14.006700
- symbol: N  # 67
  coordinates: [  0.5214575600000000,  0.5142182700000000,  0.7406445400000000 ]
  mass: 14.006700
- symbol: N  # 68
  coordinates: [  0.5142182700000000,  0.7406445400000000,  0.5214575600000000 ]
  mass: 14.006700
- symbol: N  # 69
  coordinates: [  0.0142182700000000,  0.7406445400000000,  0.9785424400000000 ]
  mass: 14.006700
- symbol: N  # 70
  coordinates: [  0.5142182700000000,  0.7593554600000000,  0.0214575600000000 ]
  mass: 14.006700
- symbol: N  # 71
  coordinates: [  0.9857817300000000,  0.2406445400000000,  0.5214575600000000 ]
  mass: 14.006700
- symbol: N  # 72
  coordinates: [  0.7593554600000000,  0.0214575600000000,  0.5142182700000000 ]
  mass: 14.006700
- symbol: N  # 73
  coordinates: [  0.5214575600000000,  0.9857817300000000,  0.2406445400000000 ]
  mass: 14.006700
- symbol: N  # 74
  coordinates: [  0.0214575600000000,  0.5142182700000000,  0.7593554600000000 ]
  mass: 14.006700
- symbol: N  # 75
  coordinates: [  0.7406445400000000,  0.9785424400000000,  0.0142182700000000 ]
  mass: 14.006700
- symbol: N  # 76
  coordinates: [  0.9785424400000000,  0.0142182700000000,  0.7406445400000000 ]
  mass: 14.006700
- symbol: N  # 77
  coordinates: [  0.2406445400000000,  0.5214575600000000,  0.9857817300000000 ]
  mass: 14.006700
- symbol: N  # 78
  coordinates: [  0.2593554600000000,  0.4785424400000000,  0.4857817300000000 ]
  mass: 14.006700
- symbol: N  # 79
  coordinates: [  0.4785424400000000,  0.4857817300000000,  0.2593554600000000 ]
  mass: 14.006700
- symbol: N  # 80
  coordinates: [  0.4857817300000000,  0.2593554600000000,  0.4785424400000000 ]
  mass: 14.006700
- symbol: N  # 81
  coordinates: [  0.2600867200000000,  0.2399132800000000,  0.7600867200000000 ]
  mass: 14.006700
- symbol: N  # 82
  coordinates: [  0.2399132800000000,  0.7600867200000000,  0.2600867200000000 ]
  mass: 14.006700
- symbol: N  # 83
  coordinates: [  0.7600867200000000,  0.2600867200000000,  0.2399132800000000 ]
  mass: 14.006700
- symbol: N  # 84
  coordinates: [  0.7399132800000000,  0.7399132800000000,  0.7399132800000000 ]
  mass: 14.006700
- symbol: N  # 85
  coordinates: [  0.7399132800000000,  0.7600867200000000,  0.2399132800000000 ]
  mass: 14.006700
- symbol: N  # 86
  coordinates: [  0.7600867200000000,  0.2399132800000000,  0.7399132800000000 ]
  mass: 14.006700
- symbol: N  # 87
  coordinates: [  0.2399132800000000,  0.7399132800000000,  0.7600867200000000 ]
  mass: 14.006700
- symbol: N  # 88
  coordinates: [  0.2600867200000000,  0.2600867200000000,  0.2600867200000000 ]
  mass: 14.006700
- symbol: V  # 89
  coordinates: [  0.3703297600000000,  0.1296702400000000,  0.8703297600000000 ]
  mass: 50.941500
- symbol: V  # 90
  coordinates: [  0.1296702400000000,  0.8703297600000000,  0.3703297600000000 ]
  mass: 50.941500
- symbol: V  # 91
  coordinates: [  0.8703297600000000,  0.3703297600000000,  0.1296702400000000 ]
  mass: 50.941500
- symbol: V  # 92
  coordinates: [  0.6296702400000000,  0.6296702400000000,  0.6296702400000000 ]
  mass: 50.941500
- symbol: V  # 93
  coordinates: [  0.6296702400000000,  0.8703297600000000,  0.1296702400000000 ]
  mass: 50.941500
- symbol: V  # 94
  coordinates: [  0.8703297600000000,  0.1296702400000000,  0.6296702400000000 ]
  mass: 50.941500
- symbol: V  # 95
  coordinates: [  0.1296702400000000,  0.6296702400000000,  0.8703297600000000 ]
  mass: 50.941500
- symbol: V  # 96
  coordinates: [  0.3703297600000000,  0.3703297600000000,  0.3703297600000000 ]
  mass: 50.941500
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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96

Citation

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.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license