{"1": {
 "cell": {"__ndarray__": [[3, 3], "float64", [-1.888070425, 1.888070425, 4.790243149999999, 1.888070425, -1.8880704249999993, 4.790243149999999, 1.888070425, 1.8880704249999993, -4.790243149999999]]},
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 "data": {"frequencies_thz": {"__ndarray__": [[18], "float64", [-2.6897181258996196e-07, -1.356834179505858e-07, 1.8652673690096177e-07, 4.09138622214431, 4.091386222144332, 4.975807453479491, 4.9758074534795, 6.861237957892658, 6.861237957892659, 9.834772555082498, 11.239861092475428, 12.605178231724352, 12.605178231724352, 14.635528547780398, 15.340377392591574, 16.080525628856172, 18.628770330468235, 18.628770330468235]]}, "frequencies_cm": {"__ndarray__": [[18], "float64", [8.971933559606018e-06, 4.525911467342886e-06, 6.221861965576078e-06, 136.47394869486092, 136.4739486948617, 165.97506425725916, 165.97506425725945, 228.86625368697526, 228.86625368697528, 328.05268733698495, 374.9213940667541, 420.4634698076299, 420.4634698076299, 488.1886636224548, 511.6998893688173, 536.3885760236857, 621.3888663378788, 621.3888663378788]]}, "Ramanactive": {"__ndarray__": [[18], "int64", [-1, -1, -1, 1, 1, 1, 1, 0, 0, 0, 1, 0, 0, 1, 1, 0, 1, 1]]}, "IRactive": {"__ndarray__": [[18], "int64", [-1, -1, -1, 0, 0, 0, 0, 1, 1, 1, 0, 1, 1, 0, 0, 0, 0, 0]]}, "IRlabels": [null, "Eg", "Eg", "Eu", "A2u", "B1g", "Eu", "B1g", "A1g", "B2u", "Eg"], "IRbands": [[0, 1, 2], [3, 4], [5, 6], [7, 8], [9], [10], [11, 12], [13], [14], [15], [16, 17]], "diel_mp": [[7.0283573343675725, -6.09594133726965e-07, 2.1623578705387558e-07], [-6.09594133726965e-07, 7.028357656591132, -8.939043154576609e-07], [2.1623578683183098e-07, -8.939043154576609e-07, 6.46014300904115]], "pointgroup": "4/mmm", "tags": ["Anatase", "Anatase, nanocrystalline", "Titanium oxide - anatase, nanocrystalline", "Titanium dioxide", "Titanium oxide - nanocrystalline", "Titanium oxide"], "icsd": ["icsd-193267", "icsd-96946", "icsd-190785", "icsd-154603", "icsd-200392", "icsd-94566", "icsd-31064", "icsd-189318", "icsd-9853", "icsd-154609", "icsd-154610", "icsd-76173", "icsd-154601", "icsd-184368", "icsd-92363", "icsd-193265", "icsd-154607", "icsd-9854", "icsd-9855", "icsd-202242", "icsd-154608", "icsd-44882", "icsd-156838", "icsd-154604", "icsd-172914", "icsd-154602", "icsd-237000", "icsd-93098", "icsd-159910", "icsd-9852", "icsd-24276", "icsd-202243", "icsd-193271", "icsd-63711", "icsd-172916", "icsd-161908", "icsd-193269", "icsd-183767"]},
 "key_value_pairs": {"file": "mp-390-20180417.tar.lzma", "ramancalc": true, "ircalc": true, "band": "<a href=\"https://ramandb.oulu.fi/figs/phonon_yaml/mp-390.yaml.tar.xz\" class=\"btn-down\" download>Download phonon results</a> <p><embed type=\"text/html\" src=\"https://ramandb.oulu.fi/figs/phband/mp-390.html\" width=\"800\" height=\"650\"></p>", "irband": "<a target=\"_blank\" rel=\"noopener noreferrer\" href=\"https://ramandb.oulu.fi/figs/irtable/mp-390.json\" class=\"btn-down\"> Browse IR peaks table </a><p><embed type=\"text/html\" src=\"https://ramandb.oulu.fi/figs/irband/mp-390.html\" width=\"660\" height=\"500\"></p>", "raman": "<a href=\"https://ramandb.oulu.fi/figs/tensors_yaml/mp-390.yaml\" class=\"btn-down\" download>Download tensors for Python</a><p>  </p><p><a href=\"https://ramandb.oulu.fi/figs/tensors_Matlab/mp-390.dat\" class=\"btn-down\" download>Download tensors for MATLAB</a></p> <embed type=\"text/html\" src=\"https://ramandb.oulu.fi/figs/ramanint/mp-390.html\" width=\"660\" height=\"500\"><table class=\"table table-striped\"> <thead> <tr> <th>Mode</th> <th>Frequency (THz)</th>     <th>Frequency (1/cm)</th> <th>Raman Activity</th> <th>IR Activity</th> <th>IR Labels</th> <th>Degeneracy</th> </tr> </thead> <tbody><tr> <td> Mode 0</td> <td>0.000</td> <td>0.000</td> <td>?</td> <td>?</td> <td>None</td> <td>3</td> </tr><tr> <td> Mode 1</td> <td>4.091</td> <td>136.474</td> <td>X</td> <td> </td> <td>Eg</td> <td>2</td> </tr><tr> <td> Mode 2</td> <td>4.976</td> <td>165.975</td> <td>X</td> <td> </td> <td>Eg</td> <td>2</td> </tr><tr> <td> Mode 3</td> <td>6.861</td> <td>228.866</td> <td> </td> <td>X</td> <td>Eu</td> <td>2</td> </tr><tr> <td> Mode 4</td> <td>9.835</td> <td>328.053</td> <td> </td> <td>X</td> <td>A2u</td> <td>1</td> </tr><tr> <td> Mode 5</td> <td>11.240</td> <td>374.921</td> <td>X</td> <td> </td> <td>B1g</td> <td>1</td> </tr><tr> <td> Mode 6</td> <td>12.605</td> <td>420.463</td> <td> </td> <td>X</td> <td>Eu</td> <td>2</td> </tr><tr> <td> Mode 7</td> <td>14.636</td> <td>488.189</td> <td>X</td> <td> </td> <td>B1g</td> <td>1</td> </tr><tr> <td> Mode 8</td> <td>15.340</td> <td>511.700</td> <td>X</td> <td> </td> <td>A1g</td> <td>1</td> </tr><tr> <td> Mode 9</td> <td>16.081</td> <td>536.389</td> <td> </td> <td> </td> <td>B2u</td> <td>1</td> </tr><tr> <td> Mode 10</td> <td>18.629</td> <td>621.389</td> <td>X</td> <td> </td> <td>Eg</td> <td>2</td> </tr></tbody> </table>", "mpid": "mp-390", "Refs": "<a target=\"_blank\" rel=\"noopener noreferrer\" href=\"https://mdr.nims.go.jp/concern/datasets/xs55mh882?locale=en\"> Phonon Database </a>  ,  <a target=\"_blank\" rel=\"noopener noreferrer\" href=\"http://materialsproject.org/materials/mp-390\"> Materials Project </a>", "bandgap_mp": 2.062, "pointgroup": "4/mmm", "IRlabels": "[None, 'Eg', 'Eg', 'Eu', 'A2u', 'B1g', 'Eu', 'B1g', 'A1g', 'B2u', 'Eg']", "IRbands": "[[0, 1, 2], [3, 4], [5, 6], [7, 8], [9], [10], [11, 12], [13], [14], [15], [16, 17]]", "diel_mp": "<table class=\"table table-striped\"> <thead> <tr> <th> </th> <th> </th> <th> </th> </tr> </thead> <tbody><tr> <td>7.028</td><td>-0.000</td><td>0.000</td> </tr><tr> <td>-0.000</td><td>7.028</td><td>-0.000</td> </tr><tr> <td>0.000</td><td>-0.000</td><td>6.460</td> </tr></tbody> </table>", "diel": "<table class=\"table table-striped\"> <thead> <tr> <th> </th> <th> </th> <th> </th> </tr> </thead> <tbody><tr> <td>7.107</td><td>0.000</td><td>0.000</td> </tr><tr> <td>0.000</td><td>7.107</td><td>0.000</td> </tr><tr> <td>0.000</td><td>0.000</td><td>6.420</td> </tr></tbody> </table>", "born": "<table class=\"table table-striped\"> <thead> <tr> <th>Z<sup>O</sup><sub>ij</sub></th> <th>U<sub>x</sub></th> <th>U<sub>y</sub></th> <th>U<sub>z</sub></th> </tr> </thead> <tbody><tr> <td><b>P<sub>x</sub></b></td><td>-5.54</td><td>0.00</td><td>0.00</td> </tr><tr> <td><b>P<sub>y</sub></b></td><td>0.00</td><td>-1.12</td><td>-0.00</td> </tr><tr> <td><b>P<sub>z</sub></b></td><td>0.00</td><td>0.00</td><td>-2.90</td> </tr><table class=\"table table-striped\"> <thead> <tr> <th>Z<sup>Ti</sup><sub>ij</sub></th> <th>U<sub>x</sub></th> <th>U<sub>y</sub></th> <th>U<sub>z</sub></th> </tr> </thead> <tbody><tr> <td><b>P<sub>x</sub></b></td><td>6.66</td><td>0.00</td><td>0.00</td> </tr><tr> <td><b>P<sub>y</sub></b></td><td>0.00</td><td>6.66</td><td>-0.00</td> </tr><tr> <td><b>P<sub>z</sub></b></td><td>0.00</td><td>0.00</td><td>5.79</td> </tr></tbody> </table>", "spacegroup": "I4_1/amd (141)", "dimensionality": "3D", "mp_e_above_hull": 0.006, "negative_freq_Gamma": false, "negative_freq_path": true, "f_min": 4.525911467342886e-06, "f_max": 621.3888663378788, "bandgap": 2.0434, "cbm": 4.0773, "vbm": 2.0339, "pretty": "TiO2", "exp_obs": true, "nspecies": 2, "stoichiometry": "AB2", "dimensionality_fcdimen": "Dimensionality not calculated", "sc_size": "[3, 3, 1]"},
 "mtime": 26.095445082923437,
 "numbers": {"__ndarray__": [[6], "int32", [8, 8, 8, 8, 22, 22]]},
 "pbc": {"__ndarray__": [[3], "bool", [true, true, true]]},
 "positions": {"__ndarray__": [[6, 3], "float64", [1.8880704249999996, -1.9097790709965406e-16, 4.381983276762553, 1.888070425, 1.8880704249999996, 1.9868617017625536, 1.888070425, -4.3166253071991174e-16, 0.4082598732374484, 1.8880704249999996, 1.8880704249999982, -1.9868617017625514, 1.888070425, 1.8880704249999993, 1.4200022435684188e-15, 1.8880704250000002, -5.364714936173519e-16, 2.3951215750000014]]},
 "unique_id": "9ac8a61142bce93c1f35ceb79c9f081a",
 "user": "mohammad"},
"ids": [1],
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