mp-14901-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.9496345599999998, 0.0000000000000000, -0.0029289800000000 ] # a
- [ 0.0000000000000000, 8.2334412700000001, 0.0000000000000000 ] # b
- [ -8.8978718299999997, 0.0000000000000000, 15.6913420200000004 ] # c
points:
- symbol: O # 1
coordinates: [ 0.4734494800000000, 0.7556998600000000, 0.7028654900000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.5265505200000000, 0.2556998600000000, 0.7971345100000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.5265505200000000, 0.2443001400000000, 0.2971345100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.4734494800000000, 0.7443001400000000, 0.2028654900000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.7840614200000000, 0.7530716600000000, 0.7058926500000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2159385800000000, 0.2530716600000000, 0.7941073500000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.2159385800000000, 0.2469283400000000, 0.2941073500000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.7840614200000000, 0.7469283400000000, 0.2058926500000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4347370200000000, 0.7657878600000000, 0.5164233900000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.5652629800000000, 0.2657878600000000, 0.9835766100000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.5652629800000000, 0.2342121400000000, 0.4835766100000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4347370200000000, 0.7342121400000000, 0.0164233900000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.1300319400000000, 0.7745762200000000, 0.8654280300000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.8699680600000000, 0.2745762200000000, 0.6345719700000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.8699680600000000, 0.2254237800000000, 0.1345719700000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.1300319400000000, 0.7254237800000000, 0.3654280300000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.5809129500000000, 0.4480491000000000, 0.6076370800000001 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.4190870500000000, 0.9480491000000000, 0.8923629199999999 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.4190870500000000, 0.5519509000000000, 0.3923629200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.5809129500000000, 0.0519509000000000, 0.1076370800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.8673563900000000, 0.5440447200000000, 0.0476606300000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.5964084400000000, 0.1243201300000000, 0.6390151200000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.4035915600000000, 0.8756798700000000, 0.3609848800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.5964084400000000, 0.3756798700000000, 0.1390151200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.8177384900000000, 0.6305043100000000, 0.5504473800000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.1822615100000000, 0.1305043100000000, 0.9495526200000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.1822615100000000, 0.3694956900000000, 0.4495526200000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.8177384900000000, 0.8694956900000000, 0.0504473800000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9014982400000000, 0.2792326600000000, 0.8118113000000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.0985017600000000, 0.7792326600000000, 0.6881887000000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.0985017600000000, 0.7207673400000000, 0.1881887000000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9014982400000000, 0.2207673400000000, 0.3118113000000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.0957583300000000, 0.7597013900000000, 0.0348343100000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.9042416700000000, 0.2597013900000000, 0.4651656900000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.9042416700000000, 0.2402986100000000, 0.9651656900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.0957583300000000, 0.7402986100000000, 0.5348343100000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.7710770300000001, 0.8644510000000000, 0.3478209100000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.2289229700000000, 0.3644510000000000, 0.1521790900000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.2289229700000000, 0.1355490000000000, 0.6521790900000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7710770300000001, 0.6355490000000000, 0.8478209100000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.7457242800000000, 0.5419851500000000, 0.3157854200000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.2542757200000000, 0.0419851500000000, 0.1842145800000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.2542757200000000, 0.4580148500000000, 0.6842145800000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.7457242800000000, 0.9580148500000000, 0.8157854200000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.8673563900000000, 0.9559552800000000, 0.5476606300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.1326436100000000, 0.4559552800000000, 0.9523393700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.1326436100000000, 0.0440447200000000, 0.4523393700000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.4035915600000000, 0.6243201300000000, 0.8609848800000000 ]
mass: 15.999400
- symbol: Na # 49
coordinates: [ 0.6996538300000000, 0.0328602300000000, 0.9287666400000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.3003461700000000, 0.5328602300000000, 0.5712333600000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.3003461700000000, 0.9671397700000000, 0.0712333600000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.6996538300000000, 0.4671397700000000, 0.4287666400000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.6493939300000000, 0.4609078400000000, 0.9116119200000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.3506060700000000, 0.9609078400000000, 0.5883880800000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.3506060700000000, 0.5390921600000000, 0.0883880800000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.6493939300000000, 0.0390921600000000, 0.4116119200000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.0021009900000000, 0.4728844400000000, 0.7451813000000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.9978990100000000, 0.9728844400000000, 0.7548187000000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.9978990100000000, 0.5271155600000000, 0.2548187000000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.0021009900000000, 0.0271155600000000, 0.2451813000000000 ]
mass: 22.989769
- symbol: Zn # 61
coordinates: [ 0.6555696700000000, 0.6634157500000000, 0.5914469000000000 ]
mass: 65.409000
- symbol: Zn # 62
coordinates: [ 0.3444303300000000, 0.1634157500000000, 0.9085531000000000 ]
mass: 65.409000
- symbol: Zn # 63
coordinates: [ 0.3444303300000000, 0.3365842500000000, 0.4085531000000000 ]
mass: 65.409000
- symbol: Zn # 64
coordinates: [ 0.6555696700000000, 0.8365842500000000, 0.0914469000000000 ]
mass: 65.409000
- symbol: Zn # 65
coordinates: [ 0.0176154900000000, 0.6675972500000000, 0.9213041600000000 ]
mass: 65.409000
- symbol: Zn # 66
coordinates: [ 0.9823845100000000, 0.1675972500000000, 0.5786958400000000 ]
mass: 65.409000
- symbol: Zn # 67
coordinates: [ 0.9823845100000000, 0.3324027500000000, 0.0786958400000000 ]
mass: 65.409000
- symbol: Zn # 68
coordinates: [ 0.0176154900000000, 0.8324027500000000, 0.4213041600000000 ]
mass: 65.409000
- symbol: Zn # 69
coordinates: [ 0.6787609700000000, 0.1708721200000000, 0.7585901500000000 ]
mass: 65.409000
- symbol: Zn # 70
coordinates: [ 0.3212390300000000, 0.6708721200000000, 0.7414098500000000 ]
mass: 65.409000
- symbol: Zn # 71
coordinates: [ 0.3212390300000000, 0.8291278800000000, 0.2414098500000000 ]
mass: 65.409000
- symbol: Zn # 72
coordinates: [ 0.6787609700000000, 0.3291278800000000, 0.2585901500000000 ]
mass: 65.409000
- symbol: As # 73
coordinates: [ 0.6525641900000000, 0.2693028400000000, 0.5900609800000000 ]
mass: 74.921600
- symbol: As # 74
coordinates: [ 0.3474358100000000, 0.7693028400000000, 0.9099390200000000 ]
mass: 74.921600
- symbol: As # 75
coordinates: [ 0.3474358100000000, 0.7306971600000000, 0.4099390200000000 ]
mass: 74.921600
- symbol: As # 76
coordinates: [ 0.6525641900000000, 0.2306971600000000, 0.0900609800000000 ]
mass: 74.921600
- symbol: As # 77
coordinates: [ 0.9714670500000000, 0.7238636300000000, 0.0804215600000000 ]
mass: 74.921600
- symbol: As # 78
coordinates: [ 0.0285329500000000, 0.2238636300000000, 0.4195784400000000 ]
mass: 74.921600
- symbol: As # 79
coordinates: [ 0.0285329500000000, 0.2761363700000000, 0.9195784400000000 ]
mass: 74.921600
- symbol: As # 80
coordinates: [ 0.9714670500000000, 0.7761363700000000, 0.5804215600000000 ]
mass: 74.921600
- symbol: As # 81
coordinates: [ 0.6895727900000000, 0.7739774100000000, 0.7672837000000000 ]
mass: 74.921600
- symbol: As # 82
coordinates: [ 0.3104272100000000, 0.2739774100000000, 0.7327163000000000 ]
mass: 74.921600
- symbol: As # 83
coordinates: [ 0.3104272100000000, 0.2260225900000000, 0.2327163000000000 ]
mass: 74.921600
- symbol: As # 84
coordinates: [ 0.6895727900000000, 0.7260225900000000, 0.2672837000000000 ]
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
- 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
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.