mp-5121-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 12.5316285100000009, 0.0000000000000000, -0.1350435900000000 ] # a
- [ 0.0000000000000000, 5.2027657400000002, 0.0000000000000000 ] # b
- [ -4.2945036800000000, 0.0000000000000000, 15.6475412800000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.0000000000000000, 0.1366155400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.0000000000000000, 0.8633844600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3483762900000000, 0.4417864600000000, 0.3267977300000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.1516237100000000, 0.9417864600000000, 0.1732022700000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.6516237100000000, 0.5582135400000000, 0.6732022700000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.8483762900000000, 0.0582135400000000, 0.8267977300000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9754060600000000, 0.4116823500000000, 0.3989334800000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0245939400000000, 0.4116823500000000, 0.1010665200000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.0245939400000000, 0.5883176500000000, 0.6010665200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.9754060600000000, 0.5883176500000000, 0.8989334800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0704046600000000, 0.8817352700000000, 0.4526796000000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.9295953400000000, 0.8817352700000000, 0.0473204000000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.7512272400000000, 0.5684242300000000, 0.8690550600000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.7487727600000000, 0.0684242300000000, 0.6309449400000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2487727600000000, 0.4315757700000000, 0.1309449400000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.2512272400000000, 0.9315757700000000, 0.3690550600000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.2076511100000000, 0.5411316900000001, 0.9431913600000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.7923488900000000, 0.5411316900000001, 0.5568086400000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.7923488900000000, 0.4588683100000000, 0.0568086400000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2076511100000000, 0.4588683100000000, 0.4431913600000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.0704046600000000, 0.1182647300000000, 0.9526796000000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.9295953400000000, 0.1182647300000000, 0.5473204000000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.5000000000000000, 0.6366155400000000, 0.2500000000000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5000000000000000, 0.3633844600000000, 0.7500000000000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8483762900000000, 0.9417864600000000, 0.3267977300000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.6516237100000000, 0.4417864600000000, 0.1732022700000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1516237100000000, 0.0582135400000000, 0.6732022700000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.3483762900000000, 0.5582135400000000, 0.8267977300000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.4754060600000000, 0.9116823500000000, 0.3989334800000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5245939400000000, 0.9116823500000000, 0.1010665200000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5245939400000000, 0.0883176500000000, 0.6010665200000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.4754060600000000, 0.0883176500000000, 0.8989334800000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.5704046600000000, 0.3817352700000000, 0.4526796000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.4295953400000000, 0.3817352700000000, 0.0473204000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.2512272400000000, 0.0684242300000000, 0.8690550600000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.2487727600000000, 0.5684242300000000, 0.6309449400000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7487727600000000, 0.9315757700000000, 0.1309449400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.7512272400000000, 0.4315757700000000, 0.3690550600000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.7076511100000000, 0.0411316900000000, 0.9431913600000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.2923488900000000, 0.0411316900000000, 0.5568086400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.2923488900000000, 0.9588683099999999, 0.0568086400000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.7076511100000000, 0.9588683099999999, 0.4431913600000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.5704046600000000, 0.6182647300000000, 0.9526796000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.4295953400000000, 0.6182647300000000, 0.5473204000000000 ]
mass: 15.999400
- symbol: Te # 45
coordinates: [ 0.1233286000000000, 0.2738585900000000, 0.2035439300000000 ]
mass: 127.600000
- symbol: Te # 46
coordinates: [ 0.3766714000000000, 0.7738585900000000, 0.2964560700000000 ]
mass: 127.600000
- symbol: Te # 47
coordinates: [ 0.8766714000000000, 0.7261414100000000, 0.7964560700000000 ]
mass: 127.600000
- symbol: Te # 48
coordinates: [ 0.6233286000000000, 0.2261414100000000, 0.7035439300000000 ]
mass: 127.600000
- symbol: Te # 49
coordinates: [ 0.1267734100000000, 0.7166303100000000, 0.3699370300000000 ]
mass: 127.600000
- symbol: Te # 50
coordinates: [ 0.8732265900000000, 0.7166303100000000, 0.1300629700000000 ]
mass: 127.600000
- symbol: Te # 51
coordinates: [ 0.8732265900000000, 0.2833696900000000, 0.6300629700000000 ]
mass: 127.600000
- symbol: Te # 52
coordinates: [ 0.1267734100000000, 0.2833696900000000, 0.8699370300000000 ]
mass: 127.600000
- symbol: Te # 53
coordinates: [ 0.6233286000000000, 0.7738585900000000, 0.2035439300000000 ]
mass: 127.600000
- symbol: Te # 54
coordinates: [ 0.8766714000000000, 0.2738585900000000, 0.2964560700000000 ]
mass: 127.600000
- symbol: Te # 55
coordinates: [ 0.3766714000000000, 0.2261414100000000, 0.7964560700000000 ]
mass: 127.600000
- symbol: Te # 56
coordinates: [ 0.1233286000000000, 0.7261414100000000, 0.7035439300000000 ]
mass: 127.600000
- symbol: Te # 57
coordinates: [ 0.6267734100000000, 0.2166303100000000, 0.3699370300000000 ]
mass: 127.600000
- symbol: Te # 58
coordinates: [ 0.3732265900000000, 0.2166303100000000, 0.1300629700000000 ]
mass: 127.600000
- symbol: Te # 59
coordinates: [ 0.3732265900000000, 0.7833696900000000, 0.6300629700000000 ]
mass: 127.600000
- symbol: Te # 60
coordinates: [ 0.6267734100000000, 0.7833696900000000, 0.8699370300000000 ]
mass: 127.600000
- symbol: Nd # 61
coordinates: [ 0.1182223700000000, 0.7444856000000000, 0.0374880300000000 ]
mass: 144.242000
- symbol: Nd # 62
coordinates: [ 0.3817776300000000, 0.2444856000000000, 0.4625119700000000 ]
mass: 144.242000
- symbol: Nd # 63
coordinates: [ 0.8817776300000000, 0.2555144000000000, 0.9625119700000000 ]
mass: 144.242000
- symbol: Nd # 64
coordinates: [ 0.6182223700000000, 0.7555144000000000, 0.5374880300000000 ]
mass: 144.242000
- symbol: Nd # 65
coordinates: [ 0.6182223700000000, 0.2444856000000000, 0.0374880300000000 ]
mass: 144.242000
- symbol: Nd # 66
coordinates: [ 0.8817776300000000, 0.7444856000000000, 0.4625119700000000 ]
mass: 144.242000
- symbol: Nd # 67
coordinates: [ 0.3817776300000000, 0.7555144000000000, 0.9625119700000000 ]
mass: 144.242000
- symbol: Nd # 68
coordinates: [ 0.1182223700000000, 0.2555144000000000, 0.5374880300000000 ]
mass: 144.242000
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
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.