mp-6741-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 7.2681705599999997, 0.0000000000000000, 0.0103305800000000 ] # a
- [ 0.0000000000000000, 13.2132609700000003, 0.0000000000000000 ] # b
- [ -7.2024945400000000, 0.0000000000000000, 10.0648422899999996 ] # c
points:
- symbol: O # 1
coordinates: [ 0.3559159200000000, 0.6095042000000001, 0.2878153100000000 ]
mass: 15.999400
- symbol: O # 2
coordinates: [ 0.6440840799999999, 0.1095042000000000, 0.2121846900000000 ]
mass: 15.999400
- symbol: O # 3
coordinates: [ 0.6440840799999999, 0.3904958000000000, 0.7121846900000000 ]
mass: 15.999400
- symbol: O # 4
coordinates: [ 0.3559159200000000, 0.8904957999999999, 0.7878153100000000 ]
mass: 15.999400
- symbol: O # 5
coordinates: [ 0.0875843200000000, 0.6451126400000000, 0.3994780000000000 ]
mass: 15.999400
- symbol: O # 6
coordinates: [ 0.9124156800000000, 0.1451126400000000, 0.1005220000000000 ]
mass: 15.999400
- symbol: O # 7
coordinates: [ 0.9124156800000000, 0.3548873600000000, 0.6005220000000000 ]
mass: 15.999400
- symbol: O # 8
coordinates: [ 0.0875843200000000, 0.8548873600000000, 0.8994780000000000 ]
mass: 15.999400
- symbol: O # 9
coordinates: [ 0.8101700200000000, 0.6069970600000000, 0.5958357200000000 ]
mass: 15.999400
- symbol: O # 10
coordinates: [ 0.1898299800000000, 0.1069970600000000, 0.9041642800000000 ]
mass: 15.999400
- symbol: O # 11
coordinates: [ 0.1898299800000000, 0.3930029400000000, 0.4041642800000000 ]
mass: 15.999400
- symbol: O # 12
coordinates: [ 0.8101700200000000, 0.8930029400000000, 0.0958357200000000 ]
mass: 15.999400
- symbol: O # 13
coordinates: [ 0.9052943400000000, 0.6222931000000000, 0.8314620700000001 ]
mass: 15.999400
- symbol: O # 14
coordinates: [ 0.0947056600000000, 0.1222931000000000, 0.6685379299999999 ]
mass: 15.999400
- symbol: O # 15
coordinates: [ 0.0947056600000000, 0.3777069000000000, 0.1685379300000000 ]
mass: 15.999400
- symbol: O # 16
coordinates: [ 0.9052943400000000, 0.8777069000000000, 0.3314620700000000 ]
mass: 15.999400
- symbol: O # 17
coordinates: [ 0.4782774500000000, 0.8662627600000000, 0.1603663800000000 ]
mass: 15.999400
- symbol: O # 18
coordinates: [ 0.1995163900000000, 0.6644270300000000, 0.7927890300000000 ]
mass: 15.999400
- symbol: O # 19
coordinates: [ 0.5217225500000000, 0.3662627600000000, 0.3396336200000000 ]
mass: 15.999400
- symbol: O # 20
coordinates: [ 0.4782774500000000, 0.6337372400000000, 0.6603663800000000 ]
mass: 15.999400
- symbol: O # 21
coordinates: [ 0.6513284700000000, 0.5220032000000000, 0.8662679200000000 ]
mass: 15.999400
- symbol: O # 22
coordinates: [ 0.3486715300000000, 0.0220032000000000, 0.6337320800000000 ]
mass: 15.999400
- symbol: O # 23
coordinates: [ 0.3486715300000000, 0.4779968000000000, 0.1337320800000000 ]
mass: 15.999400
- symbol: O # 24
coordinates: [ 0.6513284700000000, 0.9779968000000000, 0.3662679200000000 ]
mass: 15.999400
- symbol: O # 25
coordinates: [ 0.0743917400000000, 0.0142529500000000, 0.2874854700000000 ]
mass: 15.999400
- symbol: O # 26
coordinates: [ 0.9256082600000000, 0.5142529500000000, 0.2125145300000000 ]
mass: 15.999400
- symbol: O # 27
coordinates: [ 0.9256082600000000, 0.9857470500000000, 0.7125145300000000 ]
mass: 15.999400
- symbol: O # 28
coordinates: [ 0.0743917400000000, 0.4857470500000000, 0.7874854700000000 ]
mass: 15.999400
- symbol: O # 29
coordinates: [ 0.3413848500000000, 0.8392798400000000, 0.5828744900000000 ]
mass: 15.999400
- symbol: O # 30
coordinates: [ 0.6586151500000000, 0.3392798400000000, 0.9171255100000000 ]
mass: 15.999400
- symbol: O # 31
coordinates: [ 0.6586151500000000, 0.1607201600000000, 0.4171255100000000 ]
mass: 15.999400
- symbol: O # 32
coordinates: [ 0.3413848500000000, 0.6607201600000000, 0.0828744900000000 ]
mass: 15.999400
- symbol: O # 33
coordinates: [ 0.7871193700000000, 0.8103122800000000, 0.6549574000000000 ]
mass: 15.999400
- symbol: O # 34
coordinates: [ 0.2128806300000000, 0.3103122800000000, 0.8450426000000000 ]
mass: 15.999400
- symbol: O # 35
coordinates: [ 0.2128806300000000, 0.1896877200000000, 0.3450426000000000 ]
mass: 15.999400
- symbol: O # 36
coordinates: [ 0.7871193700000000, 0.6896877200000000, 0.1549574000000000 ]
mass: 15.999400
- symbol: O # 37
coordinates: [ 0.6855175400000000, 0.7905855000000001, 0.3973580400000000 ]
mass: 15.999400
- symbol: O # 38
coordinates: [ 0.3144824600000000, 0.2905855000000000, 0.1026419600000000 ]
mass: 15.999400
- symbol: O # 39
coordinates: [ 0.3144824600000000, 0.2094145000000000, 0.6026419600000000 ]
mass: 15.999400
- symbol: O # 40
coordinates: [ 0.6855175400000000, 0.7094144999999999, 0.8973580400000000 ]
mass: 15.999400
- symbol: O # 41
coordinates: [ 0.6960839900000000, 0.9198097800000000, 0.7882479000000000 ]
mass: 15.999400
- symbol: O # 42
coordinates: [ 0.3039160100000000, 0.4198097800000000, 0.7117521000000000 ]
mass: 15.999400
- symbol: O # 43
coordinates: [ 0.3039160100000000, 0.0801902200000000, 0.2117521000000000 ]
mass: 15.999400
- symbol: O # 44
coordinates: [ 0.6960839900000000, 0.5801902200000000, 0.2882479000000000 ]
mass: 15.999400
- symbol: O # 45
coordinates: [ 0.1995163900000000, 0.8355729700000000, 0.2927890300000000 ]
mass: 15.999400
- symbol: O # 46
coordinates: [ 0.8004836100000000, 0.3355729700000000, 0.2072109700000000 ]
mass: 15.999400
- symbol: O # 47
coordinates: [ 0.8004836100000000, 0.1644270300000000, 0.7072109700000000 ]
mass: 15.999400
- symbol: O # 48
coordinates: [ 0.5217225500000000, 0.1337372400000000, 0.8396336200000000 ]
mass: 15.999400
- symbol: Na # 49
coordinates: [ 0.0652867700000000, 0.7213691800000001, 0.5657991700000000 ]
mass: 22.989769
- symbol: Na # 50
coordinates: [ 0.9347132300000000, 0.2213691800000000, 0.9342008300000000 ]
mass: 22.989769
- symbol: Na # 51
coordinates: [ 0.9347132300000000, 0.2786308200000000, 0.4342008300000000 ]
mass: 22.989769
- symbol: Na # 52
coordinates: [ 0.0652867700000000, 0.7786308199999999, 0.0657991700000000 ]
mass: 22.989769
- symbol: P # 53
coordinates: [ 0.4252298500000000, 0.5896463900000000, 0.1969606100000000 ]
mass: 30.973762
- symbol: P # 54
coordinates: [ 0.5747701500000000, 0.0896463900000000, 0.3030393900000000 ]
mass: 30.973762
- symbol: P # 55
coordinates: [ 0.5747701500000000, 0.4103536100000000, 0.8030393900000000 ]
mass: 30.973762
- symbol: P # 56
coordinates: [ 0.4252298500000000, 0.9103536100000000, 0.6969606100000000 ]
mass: 30.973762
- symbol: P # 57
coordinates: [ 0.6619720900000000, 0.6277409000000000, 0.8058662300000000 ]
mass: 30.973762
- symbol: P # 58
coordinates: [ 0.3380279100000000, 0.1277409000000000, 0.6941337700000000 ]
mass: 30.973762
- symbol: P # 59
coordinates: [ 0.3380279100000000, 0.3722591000000000, 0.1941337700000000 ]
mass: 30.973762
- symbol: P # 60
coordinates: [ 0.6619720900000000, 0.8722591000000000, 0.3058662300000000 ]
mass: 30.973762
- symbol: P # 61
coordinates: [ 0.8832991200000000, 0.6149168800000000, 0.2657598400000000 ]
mass: 30.973762
- symbol: P # 62
coordinates: [ 0.1167008800000000, 0.1149168800000000, 0.2342401600000000 ]
mass: 30.973762
- symbol: P # 63
coordinates: [ 0.1167008800000000, 0.3850831200000000, 0.7342401600000000 ]
mass: 30.973762
- symbol: P # 64
coordinates: [ 0.8832991200000000, 0.8850831200000000, 0.7657598400000000 ]
mass: 30.973762
- symbol: P # 65
coordinates: [ 0.9936861900000000, 0.5999058900000001, 0.7419786400000000 ]
mass: 30.973762
- symbol: P # 66
coordinates: [ 0.0063138100000000, 0.0999058900000000, 0.7580213600000000 ]
mass: 30.973762
- symbol: P # 67
coordinates: [ 0.0063138100000000, 0.4000941100000000, 0.2580213600000000 ]
mass: 30.973762
- symbol: P # 68
coordinates: [ 0.9936861900000000, 0.9000941099999999, 0.2419786400000000 ]
mass: 30.973762
- symbol: La # 69
coordinates: [ 0.4628027200000000, 0.7820455600000000, 0.9767105100000000 ]
mass: 138.905470
- symbol: La # 70
coordinates: [ 0.5371972800000000, 0.2820455600000000, 0.5232894900000000 ]
mass: 138.905470
- symbol: La # 71
coordinates: [ 0.5371972800000000, 0.2179544400000000, 0.0232894900000000 ]
mass: 138.905470
- symbol: La # 72
coordinates: [ 0.4628027200000000, 0.7179544400000000, 0.4767105100000000 ]
mass: 138.905470
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.