Materials id 6741 / NaLa(PO3)4 / P2_1/c (14)

Phonon band structure

../../_images/mp-6741-band.png

Phonon DOS

../../_images/mp-6741-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-6741-tprops.png

POSCAR.yaml

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

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