mp-3928-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 16.0074399800000009, 0.0000000000000000, 0.0649969800000000 ] # a
- [ 0.0000000000000000, 5.2299083199999998, 0.0000000000000000 ] # b
- [ -0.6387428900000000, 0.0000000000000000, 11.2258332900000006 ] # c
points:
- symbol: O # 1
coordinates: [ 0.2195967400000000, 0.0527932400000000, 0.3527820100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.1181113900000000, 0.9071769900000000, 0.0192921900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.3818886100000000, 0.4071769900000000, 0.4807078100000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3818886100000000, 0.5928230100000000, 0.9807078100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.1181113900000000, 0.0928230100000000, 0.5192921900000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.2195967400000000, 0.9472067600000000, 0.8527820100000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.0387880000000000, 0.4543067700000000, 0.1520625600000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.4612120000000000, 0.9543067700000000, 0.3479374400000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.4612120000000000, 0.0456932300000000, 0.8479374400000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.0387880000000000, 0.5456932300000000, 0.6520625600000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.0664616800000000, 0.1028664700000000, 0.3062647300000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.4335383200000000, 0.6028664700000000, 0.1937352700000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.4335383200000000, 0.3971335300000000, 0.6937352700000000 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0664616800000000, 0.8971335300000000, 0.8062647300000000 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.2804032600000000, 0.5527932400000000, 0.1472179900000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.3495611100000000, 0.9879162300000000, 0.1076363000000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.3495611100000000, 0.0120837700000000, 0.6076363000000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1504388900000000, 0.5120837700000000, 0.8923637000000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.1504388900000000, 0.4879162300000000, 0.3923637000000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.2804032600000000, 0.4472067600000000, 0.6472179900000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.7195967400000000, 0.5527932400000000, 0.3527820100000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.6181113900000000, 0.4071769900000000, 0.0192921900000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.8818886100000000, 0.9071769900000000, 0.4807078100000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.8818886100000000, 0.0928230100000000, 0.9807078100000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.6181113900000000, 0.5928230100000000, 0.5192921900000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.7195967400000000, 0.4472067600000000, 0.8527820100000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.5387880000000000, 0.9543067700000000, 0.1520625600000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.9612120000000000, 0.4543067700000000, 0.3479374400000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.9612120000000000, 0.5456932300000000, 0.8479374400000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.5387880000000000, 0.0456932300000000, 0.6520625600000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.5664616800000000, 0.6028664700000000, 0.3062647300000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.9335383200000000, 0.1028664700000000, 0.1937352700000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.9335383200000000, 0.8971335300000000, 0.6937352700000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.5664616800000000, 0.3971335300000000, 0.8062647300000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.7804032600000000, 0.0527932400000000, 0.1472179900000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.8495611100000000, 0.4879162300000000, 0.1076363000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.8495611100000000, 0.5120837700000000, 0.6076363000000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.6504388900000000, 0.0120837700000000, 0.8923637000000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.6504388900000000, 0.9879162300000000, 0.3923637000000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.7804032600000000, 0.9472067600000000, 0.6472179900000000 ]
mass: 15.999400
- symbol: Na # 41
coordinates: [ 0.4609938900000000, 0.2389963900000000, 0.0388731200000000 ]
mass: 22.989769
- symbol: Na # 42
coordinates: [ 0.4609938900000000, 0.7610036100000001, 0.5388731200000000 ]
mass: 22.989769
- symbol: Na # 43
coordinates: [ 0.0390061100000000, 0.2610036100000000, 0.9611268800000000 ]
mass: 22.989769
- symbol: Na # 44
coordinates: [ 0.1591163800000000, 0.7322696400000001, 0.2076637000000000 ]
mass: 22.989769
- symbol: Na # 45
coordinates: [ 0.3408836200000000, 0.2322696400000000, 0.2923363000000000 ]
mass: 22.989769
- symbol: Na # 46
coordinates: [ 0.3408836200000000, 0.7677303599999999, 0.7923363000000000 ]
mass: 22.989769
- symbol: Na # 47
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 48
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 49
coordinates: [ 0.1591163800000000, 0.2677303600000000, 0.7076637000000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.0390061100000000, 0.7389963899999999, 0.4611268800000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.9609938900000000, 0.7389963899999999, 0.0388731200000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.9609938900000000, 0.2610036100000000, 0.5388731200000000 ]
mass: 22.989769
- symbol: Na # 53
coordinates: [ 0.5390061100000000, 0.7610036100000001, 0.9611268800000000 ]
mass: 22.989769
- symbol: Na # 54
coordinates: [ 0.6591163799999999, 0.2322696400000000, 0.2076637000000000 ]
mass: 22.989769
- symbol: Na # 55
coordinates: [ 0.8408836200000001, 0.7322696400000001, 0.2923363000000000 ]
mass: 22.989769
- symbol: Na # 56
coordinates: [ 0.8408836200000001, 0.2677303600000000, 0.7923363000000000 ]
mass: 22.989769
- symbol: Na # 57
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5000000000000000 ]
mass: 22.989769
- symbol: Na # 58
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 22.989769
- symbol: Na # 59
coordinates: [ 0.6591163799999999, 0.7677303599999999, 0.7076637000000000 ]
mass: 22.989769
- symbol: Na # 60
coordinates: [ 0.5390061100000000, 0.2389963900000000, 0.4611268800000000 ]
mass: 22.989769
- symbol: P # 61
coordinates: [ 0.1465499400000000, 0.8020748800000000, 0.9011025800000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.3534500600000000, 0.3020748800000000, 0.5988974200000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.3534500600000000, 0.6979251200000000, 0.0988974200000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.1465499400000000, 0.1979251200000000, 0.4011025800000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.0000000000000000, 0.6946996400000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.0000000000000000, 0.3053003600000000, 0.2500000000000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.6465499400000000, 0.3020748800000000, 0.9011025800000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.8534500600000000, 0.8020748800000000, 0.5988974200000000 ]
mass: 30.973762
- symbol: P # 69
coordinates: [ 0.8534500600000000, 0.1979251200000000, 0.0988974200000000 ]
mass: 30.973762
- symbol: P # 70
coordinates: [ 0.6465499400000000, 0.6979251200000000, 0.4011025800000000 ]
mass: 30.973762
- symbol: P # 71
coordinates: [ 0.5000000000000000, 0.1946996400000000, 0.7500000000000000 ]
mass: 30.973762
- symbol: P # 72
coordinates: [ 0.5000000000000000, 0.8053003600000000, 0.2500000000000000 ]
mass: 30.973762
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
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.