Materials id 16061 / Sr6Sb6S17 / P2_12_12_1 (19)

Phonon band structure

../../_images/mp-16061-band.png

Phonon DOS

../../_images/mp-16061-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-16061-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     8.1433812200000002,     0.0000000000000000,    -0.0000000400000000 ] # a
- [     0.0000000000000000,    15.2619232100000009,     0.0000000000000000 ] # b
- [    -0.0000000200000000,     0.0000000000000000,    22.6123853699999984 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.5004077500000000,  0.7062912099999999,  0.9290209000000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.0004077400000000,  0.7937087900000001,  0.0709790900000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.4995922500000000,  0.2062912100000000,  0.5709791000000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.9995922600000000,  0.2937087900000000,  0.4290209100000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.3621089900000000,  0.7508708700000000,  0.0007198300000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.8621089900000000,  0.7491291300000000,  0.9992801600000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.6378910100000000,  0.2508708700000000,  0.4992801700000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.1378910100000000,  0.2491291300000000,  0.5007198400000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.0024048600000000,  0.7046662500000000,  0.9281731000000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.5024048500000000,  0.7953337500000000,  0.0718269000000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.9975951400000000,  0.2046662500000000,  0.5718269000000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.4975951500000000,  0.2953337500000000,  0.4281731000000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.2494704600000000,  0.5273258900000000,  0.6661617300000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.7494704700000000,  0.9726741300000000,  0.3338382800000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.7505295400000001,  0.0273258900000000,  0.8338382700000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.2505295300000000,  0.4726741300000000,  0.1661617200000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.4922955400000000,  0.4368241700000000,  0.5505568400000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.9922955500000000,  0.0631758300000000,  0.4494431700000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.5077044600000000,  0.9368241700000000,  0.9494431600000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.0077044500000000,  0.5631758300000000,  0.0505568300000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.2357052800000000,  0.9710106100000000,  0.3354990700000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.7357052700000000,  0.5289893800000000,  0.6645009300000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.7642947200000000,  0.4710106100000000,  0.1645009300000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.2642947300000000,  0.0289893800000000,  0.8354990700000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.0075697100000000,  0.9308551100000000,  0.9474227500000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.5075697100000000,  0.5691448900000000,  0.0525772500000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.9924302900000000,  0.4308551100000000,  0.5525772500000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.4924302900000000,  0.0691448900000000,  0.4474227500000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.2166398800000000,  0.7695138100000000,  0.6543005500000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.7709121600000000,  0.6259027900000000,  0.5075890600000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.2290878400000000,  0.1259027900000000,  0.9924109400000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7290878400000000,  0.3740972000000000,  0.0075890700000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.4956341900000000,  0.9655956600000000,  0.6181175400000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.9956342100000000,  0.5344043400000000,  0.3818824600000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.5043658100000000,  0.4655956600000000,  0.8818824600000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0043657900000000,  0.0344043400000000,  0.1181175400000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.2215092300000000,  0.6261845900000000,  0.5068929100000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.7215092300000000,  0.8738154100000000,  0.4931071000000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.7784907700000000,  0.1261845900000000,  0.9931070900000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.2784907700000000,  0.3738154100000000,  0.0068929000000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.7683362800000000,  0.7713323900000000,  0.6513771000000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.2683362900000000,  0.7286676100000000,  0.3486228900000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.2316637200000000,  0.2713323900000000,  0.8486229000000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.7316637100000000,  0.2286676100000000,  0.1513771100000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.9960118500000000,  0.9729168600000000,  0.6193600100000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.4960118500000000,  0.5270831400000000,  0.3806399900000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.0039881500000000,  0.4729168600000000,  0.8806399900000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.5039881500000000,  0.0270831400000000,  0.1193600100000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.2792697700000000,  0.1514276300000000,  0.6871814900000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.7792697800000000,  0.3485723800000000,  0.3128185200000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.7207302300000000,  0.6514276300000000,  0.8128185100000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.2207302200000000,  0.8485723800000000,  0.1871814800000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.2523147400000000,  0.3446383300000000,  0.3065475900000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.7523147500000000,  0.1553616600000000,  0.6934524100000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.7476852600000000,  0.8446383300000000,  0.1934524100000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.2476852500000000,  0.6553616600000000,  0.8065475900000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.0016302000000000,  0.1503365500000000,  0.2793439000000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.5016302000000000,  0.3496634400000000,  0.7206561000000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.9983698000000000,  0.6503365500000000,  0.2206561000000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.4983698000000000,  0.8496634400000000,  0.7793439000000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.5009629900000000,  0.1481404100000000,  0.2812413100000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.0009629900000000,  0.3518595900000000,  0.7187586900000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.4990370100000000,  0.6481404100000000,  0.2187586900000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.9990370100000000,  0.8518595900000000,  0.7812413100000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.2833601100000000,  0.2304862000000000,  0.1543005400000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.7833601200000000,  0.2695138100000000,  0.8456994500000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.7166398899999999,  0.7304862000000000,  0.3456994600000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.2709121600000000,  0.8740972000000000,  0.4924109300000000 ]
  mass: 32.065000
- symbol: Sr # 69
  coordinates: [  0.2584817100000000,  0.5591898700000000,  0.9560762800000000 ]
  mass: 87.620000
- symbol: Sr # 70
  coordinates: [  0.7584817100000000,  0.9408101300000000,  0.0439237200000000 ]
  mass: 87.620000
- symbol: Sr # 71
  coordinates: [  0.7415182900000000,  0.0591898700000000,  0.5439237200000000 ]
  mass: 87.620000
- symbol: Sr # 72
  coordinates: [  0.2415182900000000,  0.4408101300000000,  0.4560762800000000 ]
  mass: 87.620000
- symbol: Sr # 73
  coordinates: [  0.2524503400000000,  0.9398734200000000,  0.0446610400000000 ]
  mass: 87.620000
- symbol: Sr # 74
  coordinates: [  0.7524503400000000,  0.5601265800000000,  0.9553389600000000 ]
  mass: 87.620000
- symbol: Sr # 75
  coordinates: [  0.7475496600000000,  0.4398734200000000,  0.4553389600000000 ]
  mass: 87.620000
- symbol: Sr # 76
  coordinates: [  0.2475496600000000,  0.0601265800000000,  0.5446610400000000 ]
  mass: 87.620000
- symbol: Sr # 77
  coordinates: [  0.2528013800000000,  0.4491298700000000,  0.7877082500000000 ]
  mass: 87.620000
- symbol: Sr # 78
  coordinates: [  0.7528013800000000,  0.0508701200000000,  0.2122917600000000 ]
  mass: 87.620000
- symbol: Sr # 79
  coordinates: [  0.7471986200000000,  0.9491298700000000,  0.7122917500000000 ]
  mass: 87.620000
- symbol: Sr # 80
  coordinates: [  0.2471986200000000,  0.5508701200000000,  0.2877082400000000 ]
  mass: 87.620000
- symbol: Sr # 81
  coordinates: [  0.2476245700000000,  0.9513158500000000,  0.7127516699999999 ]
  mass: 87.620000
- symbol: Sr # 82
  coordinates: [  0.7476245800000000,  0.5486841600000000,  0.2872483300000000 ]
  mass: 87.620000
- symbol: Sr # 83
  coordinates: [  0.7523754300000000,  0.4513158500000000,  0.7872483300000001 ]
  mass: 87.620000
- symbol: Sr # 84
  coordinates: [  0.2523754200000000,  0.0486841600000000,  0.2127516700000000 ]
  mass: 87.620000
- symbol: Sr # 85
  coordinates: [  0.2493834100000000,  0.3347799200000000,  0.6238253900000000 ]
  mass: 87.620000
- symbol: Sr # 86
  coordinates: [  0.7493834100000000,  0.1652200900000000,  0.3761746100000000 ]
  mass: 87.620000
- symbol: Sr # 87
  coordinates: [  0.7506165900000000,  0.8347799200000000,  0.8761746100000000 ]
  mass: 87.620000
- symbol: Sr # 88
  coordinates: [  0.2506165900000000,  0.6652200900000000,  0.1238253900000000 ]
  mass: 87.620000
- symbol: Sr # 89
  coordinates: [  0.2561180500000000,  0.8353629200000000,  0.8763496100000000 ]
  mass: 87.620000
- symbol: Sr # 90
  coordinates: [  0.7561180500000000,  0.6646370700000001,  0.1236503900000000 ]
  mass: 87.620000
- symbol: Sr # 91
  coordinates: [  0.7438819500000000,  0.3353629200000000,  0.6236503900000000 ]
  mass: 87.620000
- symbol: Sr # 92
  coordinates: [  0.2438819500000000,  0.1646370700000000,  0.3763496100000000 ]
  mass: 87.620000
- symbol: Sb # 93
  coordinates: [  0.4873164200000000,  0.5751396800000000,  0.6055373100000000 ]
  mass: 121.760000
- symbol: Sb # 94
  coordinates: [  0.9873164200000000,  0.9248603200000000,  0.3944627000000000 ]
  mass: 121.760000
- symbol: Sb # 95
  coordinates: [  0.5126835800000000,  0.0751396800000000,  0.8944626900000000 ]
  mass: 121.760000
- symbol: Sb # 96
  coordinates: [  0.0126835800000000,  0.4248603200000000,  0.1055373000000000 ]
  mass: 121.760000
- symbol: Sb # 97
  coordinates: [  0.9828768300000000,  0.5791929700000000,  0.5913854100000000 ]
  mass: 121.760000
- symbol: Sb # 98
  coordinates: [  0.4828768400000000,  0.9208070300000000,  0.4086145900000000 ]
  mass: 121.760000
- symbol: Sb # 99
  coordinates: [  0.0171231700000000,  0.0791929700000000,  0.9086145900000000 ]
  mass: 121.760000
- symbol: Sb # 100
  coordinates: [  0.5171231600000000,  0.4208070300000000,  0.0913854100000000 ]
  mass: 121.760000
- symbol: Sb # 101
  coordinates: [  0.4999161700000000,  0.3258740600000000,  0.9383011500000000 ]
  mass: 121.760000
- symbol: Sb # 102
  coordinates: [  0.9999161500000000,  0.1741259500000000,  0.0616988500000000 ]
  mass: 121.760000
- symbol: Sb # 103
  coordinates: [  0.5000838300000000,  0.8258740600000000,  0.5616988500000000 ]
  mass: 121.760000
- symbol: Sb # 104
  coordinates: [  0.0000838500000000,  0.6741259500000000,  0.4383011500000000 ]
  mass: 121.760000
- symbol: Sb # 105
  coordinates: [  0.9906733400000000,  0.8192991800000000,  0.5834553200000000 ]
  mass: 121.760000
- symbol: Sb # 106
  coordinates: [  0.4906733400000000,  0.6807008200000000,  0.4165446800000000 ]
  mass: 121.760000
- symbol: Sb # 107
  coordinates: [  0.0093266600000000,  0.3192991800000000,  0.9165446800000000 ]
  mass: 121.760000
- symbol: Sb # 108
  coordinates: [  0.5093266600000000,  0.1807008200000000,  0.0834553200000000 ]
  mass: 121.760000
- symbol: Sb # 109
  coordinates: [  0.0069692300000000,  0.7091088000000000,  0.7308747400000000 ]
  mass: 121.760000
- symbol: Sb # 110
  coordinates: [  0.5069692300000000,  0.7908912000000000,  0.2691252600000000 ]
  mass: 121.760000
- symbol: Sb # 111
  coordinates: [  0.9930307700000000,  0.2091088000000000,  0.7691252600000000 ]
  mass: 121.760000
- symbol: Sb # 112
  coordinates: [  0.4930307700000000,  0.2908912000000000,  0.2308747400000000 ]
  mass: 121.760000
- symbol: Sb # 113
  coordinates: [  0.4968853300000000,  0.6962252600000000,  0.7458265400000000 ]
  mass: 121.760000
- symbol: Sb # 114
  coordinates: [  0.9968853400000000,  0.8037747400000000,  0.2541734600000000 ]
  mass: 121.760000
- symbol: Sb # 115
  coordinates: [  0.5031146700000000,  0.1962252600000000,  0.7541734600000000 ]
  mass: 121.760000
- symbol: Sb # 116
  coordinates: [  0.0031146600000000,  0.3037747400000000,  0.2458265400000000 ]
  mass: 121.760000
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
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
- 113
- 114
- 115
- 116

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