{"1": { "cell": {"__ndarray__": [[3, 3], "float64", [4.819297519999999, 0.0, 0.0, 0.0, 4.82192209, 0.0, 0.0, 0.0, 7.44333727]]}, "ctime": 22.642886030534356, "data": {"frequencies_thz": {"__ndarray__": [[36], "float64", [-3.17108569696246e-05, -2.719276520860968e-05, -2.0373900496057244e-05, 1.8826984986562516, 2.780570050012262, 3.7558599008181615, 3.765395146079283, 3.939676433833955, 4.2596629325131605, 4.259761646580699, 5.05515164776114, 5.189992107856606, 5.195533610557784, 6.170496019261757, 6.172735071762095, 6.415291378443127, 6.527609599342307, 7.886724667351504, 7.914077332266787, 8.379196237748692, 8.384399507649274, 8.886280885300543, 9.505504022466221, 9.510237253567492, 9.758277435824922, 9.764575512719055, 11.194050582072387, 11.895834352407254, 15.940410107606429, 16.018690374175083, 17.910243216010983, 17.91076806883798, 18.019542744161694, 21.341437056150532, 21.34871122802632, 21.697769510380844]]}, "frequencies_cm": {"__ndarray__": [[36], "float64", [0.001057760287630449, 0.0009070529748243112, 0.0006796001404032311, 62.8000595306405, 92.74982945730211, 125.28199577812036, 125.60005731079013, 131.4134550767531, 142.08705532681861, 142.09034807354485, 168.6217015854637, 173.11949500654418, 173.30433963236803, 205.8255836607913, 205.90027040984532, 213.99107757305978, 217.73760999122365, 263.07280691249764, 263.98519356719964, 279.49988961329404, 279.67345200777396, 296.41441207988066, 317.069471774521, 317.22735536296824, 325.50108491811227, 325.71116614150645, 373.3933199845294, 396.8023058556728, 531.714825509766, 534.3259740309417, 597.4213826465171, 597.4388898516293, 601.067222317306, 711.8736847945912, 712.1163250405795, 723.7596555723522]]}, "Ramanactive": {"__ndarray__": [[36], "int64", [-1, -1, -1, 1, 1, 1, 1, 1, -1, -1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1, 1]]}, "IRactive": {"__ndarray__": [[36], "int64", [-1, -1, -1, 0, 1, 1, 1, 0, -1, -1, 0, 1, 1, 1, 1, 0, 0, 1, 1, 1, 1, 1, 1, 1, 1, 1, 0, 1, 1, 0, 1, 1, 0, 1, 1, 1]]}, "IRlabels": [null, "A", "B1", "B3", "B2", "A", null, "A", "B3", "B2", "B2", "B3", "A", "A", "B1", "B1", "B2", "B3", "B1", "B3", "B2", "B2", "B3", "A", "B1", "B1", "A", "B2", "B3", "A", "B2", "B3", "B1"], "IRbands": [[0, 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]], "diel_mp": [[5.492126, 0.0, 0.0], [0.0, 6.065636, 0.0], [0.0, 0.0, 5.191067]], "pointgroup": "222", "tags": ["Paratellurite HP", "Tellurium oxide - beta", "High pressure experimental phase"], "icsd": ["icsd-34423"]}, "key_value_pairs": {"file": "mp-561224-20180417.tar.lzma", "ramancalc": true, "ircalc": true, "band": "Download phonon results

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Download tensors for MATLAB

Mode Frequency (THz) Frequency (1/cm) Raman Activity IR Activity IR Labels Degeneracy
Mode 0 0.000 0.001 ? ? None 3
Mode 1 1.883 62.800 X A 1
Mode 2 2.781 92.750 X X B1 1
Mode 3 3.756 125.282 X X B3 1
Mode 4 3.765 125.600 X X B2 1
Mode 5 3.940 131.413 X A 1
Mode 6 4.260 142.087 ? ? None 2
Mode 7 5.055 168.622 X A 1
Mode 8 5.190 173.119 X X B3 1
Mode 9 5.196 173.304 X X B2 1
Mode 10 6.170 205.826 X X B2 1
Mode 11 6.173 205.900 X X B3 1
Mode 12 6.415 213.991 X A 1
Mode 13 6.528 217.738 X A 1
Mode 14 7.887 263.073 X X B1 1
Mode 15 7.914 263.985 X X B1 1
Mode 16 8.379 279.500 X X B2 1
Mode 17 8.384 279.673 X X B3 1
Mode 18 8.886 296.414 X X B1 1
Mode 19 9.506 317.069 X X B3 1
Mode 20 9.510 317.227 X X B2 1
Mode 21 9.758 325.501 X X B2 1
Mode 22 9.765 325.711 X X B3 1
Mode 23 11.194 373.393 X A 1
Mode 24 11.896 396.802 X X B1 1
Mode 25 15.940 531.715 X X B1 1
Mode 26 16.019 534.326 X A 1
Mode 27 17.910 597.421 X X B2 1
Mode 28 17.911 597.439 X X B3 1
Mode 29 18.020 601.067 X A 1
Mode 30 21.341 711.874 X X B2 1
Mode 31 21.349 712.116 X X B3 1
Mode 32 21.698 723.760 X X B1 1
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5.4920.0000.000
0.0006.0660.000
0.0000.0005.191
", "diel": "
5.8860.0000.000
0.0005.8920.000
0.0000.0006.769
", "born": "
ZTeij Ux Uy Uz
Px4.991.660.18
Py1.655.000.18
Pz0.740.735.70
ZOij Ux Uy Uz
Px-2.70-1.700.75
Py-1.02-2.300.39
Pz1.081.15-2.85
ZOij Ux Uy Uz
Px-2.30-1.02-0.39
Py-1.70-2.70-0.75
Pz-1.15-1.08-2.85
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