npm - @mat3ra/esse - Versions diffs - 2024.3.20-0 → 2024.3.25-0 - Mend

@mat3ra/esse 2024.3.20-0 → 2024.3.25-0

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Files changed (596) hide show

package/lib/js/example/properties_directory/non_scalar/density_of_states.json DELETED Viewed

@@ -1,55 +0,0 @@
-{
-    "legend": [
-        {
-            "electronicState": "2s",
-            "element": "C",
-            "index": 1,
-            "spin": 0.5
-        },
-        {
-            "electronicState": "2p",
-            "element": "C",
-            "index": 2,
-            "spin": 0.5
-        }
-    ],
-    "name": "density_of_states",
-    "xAxis": {
-        "label": "energy",
-        "units": "eV"
-    },
-    "xDataArray": [
-        [
-            0,
-            0,
-            0
-        ],
-        [
-            0.5,
-            0.5,
-            0.5
-        ]
-    ],
-    "yAxis": {
-        "label": "density of states",
-        "units": "states/unitcell"
-    },
-    "yDataSeries": [
-        [
-            12.1,
-            12.5
-        ],
-        [
-            11.1,
-            11.5
-        ],
-        [
-            10.1,
-            10.5
-        ],
-        [
-            9.5,
-            8.5
-        ]
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/dielectric_tensor.json DELETED Viewed

@@ -1,133 +0,0 @@
-{
-    "name": "dielectric_tensor",
-    "values": [
-        {
-            "part": "real",
-            "spin": 0.5,
-            "frequencies": [
-                0,
-                0.06012024,
-                0.120240481,
-                0.180360721
-            ],
-            "components": [
-                [
-                    0,
-                    0,
-                    0
-                ],
-                [
-                    0.019862988,
-                    0.019862988,
-                    0.019862987
-                ],
-                [
-                    0.039813564,
-                    0.039813565,
-                    0.039813563
-                ],
-                [
-                    0.059940387,
-                    0.059940389,
-                    0.059940385
-                ]
-            ]
-        },
-        {
-            "part": "imaginary",
-            "spin": 0.5,
-            "frequencies": [
-                0,
-                0.06012024,
-                0.120240481,
-                0.180360721
-            ],
-            "components": [
-                [
-                    0,
-                    0,
-                    0
-                ],
-                [
-                    0.019862988,
-                    0.019862988,
-                    0.019862987
-                ],
-                [
-                    0.039813564,
-                    0.039813565,
-                    0.039813563
-                ],
-                [
-                    0.059940387,
-                    0.059940389,
-                    0.059940385
-                ]
-            ]
-        },
-        {
-            "part": "real",
-            "spin": -0.5,
-            "frequencies": [
-                0,
-                0.06012024,
-                0.120240481,
-                0.180360721
-            ],
-            "components": [
-                [
-                    0,
-                    0,
-                    0
-                ],
-                [
-                    0.019862988,
-                    0.019862988,
-                    0.019862987
-                ],
-                [
-                    0.039813564,
-                    0.039813565,
-                    0.039813563
-                ],
-                [
-                    0.059940387,
-                    0.059940389,
-                    0.059940385
-                ]
-            ]
-        },
-        {
-            "part": "imaginary",
-            "spin": -0.5,
-            "frequencies": [
-                0,
-                0.06012024,
-                0.120240481,
-                0.180360721
-            ],
-            "components": [
-                [
-                    0,
-                    0,
-                    0
-                ],
-                [
-                    0.019862988,
-                    0.019862988,
-                    0.019862987
-                ],
-                [
-                    0.039813564,
-                    0.039813565,
-                    0.039813563
-                ],
-                [
-                    0.059940387,
-                    0.059940389,
-                    0.059940385
-                ]
-            ]
-        }
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/file_content.json DELETED Viewed

@@ -1,13 +0,0 @@
-{
-    "name": "file_content",
-    "basename": "my_json.json",
-    "filetype": "text",
-    "objectData": {
-        "CONTAINER": "production-20160630-cluster-001",
-        "NAME": "/cluster-001-home/jrd101/data/jrd101-default/kernel-train-Cxmkj97aXKZeaRZov/Cxmkj97aXKZeaRZov.json",
-        "PROVIDER": "aws",
-        "REGION": "us-east-1",
-        "SIZE": 6582,
-        "TIMESTAMP": "1614217411"
-    }
-}

package/lib/js/example/properties_directory/non_scalar/hubbard_u.json DELETED Viewed

@@ -1,24 +0,0 @@
-{
-    "name": "hubbard_u",
-    "units": "eV",
-    "values": [
-        {
-            "id": 1,
-            "atomicSpecies": "Co1",
-            "orbitalName": "3d",
-            "value": 6.7553
-        },
-        {
-            "id": 2,
-            "atomicSpecies": "Co2",
-            "orbitalName": "3d",
-            "value": 6.7553
-        },
-        {
-            "id": 3,
-            "atomicSpecies": "O",
-            "orbitalName": "3p",
-            "value": 2.2438
-        }
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/hubbard_v.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "name": "hubbard_v",
-    "units": "eV",
-    "values": [
-        {
-            "id": 1,
-            "atomicSpecies": "Co",
-            "id2": 1,
-            "atomicSpecies2": "Co",
-            "distance": 0,
-            "value": 7.7514
-        },
-        {
-            "id": 1,
-            "atomicSpecies": "Co",
-            "id2": 19,
-            "atomicSpecies2": "O",
-            "distance": 3.630748,
-            "value": 0.7573
-        }
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/hubbard_v_nn.json DELETED Viewed

@@ -1,24 +0,0 @@
-{
-    "name": "hubbard_v_nn",
-    "units": "eV",
-    "values": [
-        {
-            "id": 1,
-            "atomicSpecies": "Co",
-            "orbitalName": "3d",
-            "id2": 1,
-            "atomicSpecies2": "Co",
-            "orbitalName2": "3d",
-            "value": 7.7514
-        },
-        {
-            "id": 1,
-            "atomicSpecies": "Co",
-            "orbitalName": "3d",
-            "id2": 19,
-            "atomicSpecies2": "O",
-            "orbitalName2": "2p",
-            "value": 0.7573
-        }
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/phonon_dispersions.json DELETED Viewed

@@ -1,41 +0,0 @@
-{
-    "name": "phonon_dispersions",
-    "xAxis": {
-        "label": "qpoints",
-        "units": "crystal"
-    },
-    "xDataArray": [
-        [
-            0,
-            0,
-            0
-        ],
-        [
-            0.5,
-            0.05,
-            0.05
-        ]
-    ],
-    "yAxis": {
-        "label": "frequency",
-        "units": "cm-1"
-    },
-    "yDataSeries": [
-        [
-            -0.000006,
-            -0.000006,
-            -0.000005,
-            734.596987,
-            734.618837,
-            734.618837
-        ],
-        [
-            -6.859784,
-            -6.859784,
-            36.443014,
-            730.782803,
-            731.143013,
-            731.143013
-        ]
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/phonon_dos.json DELETED Viewed

@@ -1,37 +0,0 @@
-{
-    "name": "phonon_dos",
-    "xAxis": {
-        "label": "frequency",
-        "units": "cm-1"
-    },
-    "xDataArray": [
-        [
-            565,
-            566,
-            567,
-            568,
-            569,
-            570,
-            571,
-            572,
-            573
-        ]
-    ],
-    "yAxis": {
-        "label": "Phonon DOS",
-        "units": "states/cm-1"
-    },
-    "yDataSeries": [
-        [
-            0.0001433,
-            0.00011382,
-            0.000087721,
-            0.00006502,
-            0.000045713,
-            0.000029799,
-            0.000017279,
-            0.0000081527,
-            0.0000024197
-        ]
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/potential_profile.json DELETED Viewed

@@ -1,32 +0,0 @@
-{
-    "name": "potential_profile",
-    "xAxis": {
-        "label": "z coordinate"
-    },
-    "xDataArray": [
-        -4.89,
-        -4.78,
-        -4.67
-    ],
-    "yAxis": {
-        "label": "energy",
-        "units": "eV"
-    },
-    "yDataSeries": [
-        [
-            -6.5847438,
-            -7.0900648,
-            -7.5601238
-        ],
-        [
-            6.4872255,
-            8.2828137,
-            10.1322914
-        ],
-        [
-            -0.0975183,
-            1.192749,
-            2.5721676
-        ]
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/reaction_energy_profile.json DELETED Viewed

@@ -1,30 +0,0 @@
-{
-    "name": "reaction_energy_profile",
-    "xAxis": {
-        "label": "reaction coordinate"
-    },
-    "xDataArray": [
-        0,
-        0.1932731666,
-        0.3596118308,
-        0.4999998753,
-        0.640387977,
-        0.8067267116,
-        1
-    ],
-    "yAxis": {
-        "label": "energy",
-        "units": "eV"
-    },
-    "yDataSeries": [
-        [
-            0,
-            0.0336637211,
-            0.1282952413,
-            0.2032895454,
-            0.1282953846,
-            0.0336637671,
-            -5.3e-9
-        ]
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/stress_tensor.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "name": "stress_tensor",
-    "units": "kbar",
-    "value": [
-        [
-            3,
-            0,
-            0
-        ],
-        [
-            0,
-            3,
-            0
-        ],
-        [
-            0,
-            0,
-            3
-        ]
-    ]
-}

package/lib/js/example/properties_directory/non_scalar/total_energy_contributions.json DELETED Viewed

@@ -1,44 +0,0 @@
-{
-    "PAWDoubleCounting2": {
-        "name": "PAW_double-counting_correction_2",
-        "value": 12658.30538857
-    },
-    "PAWDoubleCounting3": {
-        "name": "PAW_double-counting_correction_3",
-        "value": -12074.85364512
-    },
-    "alphaZ": {
-        "name": "alphaZ",
-        "value": 1056.91493097
-    },
-    "atomicEnergy": {
-        "name": "atomic_energy",
-        "value": 15740.5725788
-    },
-    "eigenvalues": {
-        "name": "eigenvalues",
-        "value": -577.80127102
-    },
-    "ewald": {
-        "name": "ewald",
-        "value": 128376.45871064
-    },
-    "exchange": {
-        "name": "exchange",
-        "value": 0
-    },
-    "exchangeCorrelation": {
-        "name": "exchange_correlation",
-        "value": 41.63693035
-    },
-    "hartree": {
-        "name": "hartree",
-        "value": -145344.66902862
-    },
-    "name": "total_energy_contributions",
-    "temperatureEntropy": {
-        "name": "temperature_entropy",
-        "value": -0.00032545
-    },
-    "units": "eV"
-}

package/lib/js/example/properties_directory/non_scalar/vibrational_spectrum.json DELETED Viewed

@@ -1,25 +0,0 @@
-{
-    "name": "vibrational_spectrum",
-    "xAxis": {
-        "label": "wavenumber",
-        "units": "cm-1"
-    },
-    "xDataArray": [
-        [
-            1625.972,
-            3631.832,
-            3735.535
-        ]
-    ],
-    "yAxis": {
-        "label": "Absorption coefficient",
-        "units": "km/mol"
-    },
-    "yDataSeries": [
-        [
-            46.681,
-            1.139,
-            14.281
-        ]
-    ]
-}

package/lib/js/example/properties_directory/scalar/electron_affinity.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "electron_affinity",
-    "units": "eV",
-    "value": 2.5
-}

package/lib/js/example/properties_directory/scalar/fermi_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "fermi_energy",
-    "units": "eV",
-    "value": -1.2
-}

package/lib/js/example/properties_directory/scalar/formation_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "formation_energy",
-    "units": "eV",
-    "value": -123.43573079
-}

package/lib/js/example/properties_directory/scalar/ionization_potential.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "ionization_potential",
-    "units": "eV",
-    "value": 14
-}

package/lib/js/example/properties_directory/scalar/pressure.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "pressure",
-    "units": "kbar",
-    "value": -27.345
-}

package/lib/js/example/properties_directory/scalar/reaction_energy_barrier.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "reaction_energy_barrier",
-    "units": "eV",
-    "value": -123.43573079
-}

package/lib/js/example/properties_directory/scalar/surface_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "surface_energy",
-    "units": "eV/A^2",
-    "value": 0.02
-}

package/lib/js/example/properties_directory/scalar/total_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "total_energy",
-    "units": "eV",
-    "value": -123.43573079
-}

package/lib/js/example/properties_directory/scalar/total_force.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "total_force",
-    "units": "eV/angstrom",
-    "value": 0.000001
-}

package/lib/js/example/properties_directory/scalar/valence_band_offset.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "valence_band_offset",
-    "units": "eV",
-    "value": 0.245
-}

package/lib/js/example/properties_directory/scalar/zero_point_energy.json DELETED Viewed

@@ -1,5 +0,0 @@
-{
-    "name": "zero_point_energy",
-    "units": "eV",
-    "value": -123.43573079
-}

package/lib/js/example/properties_directory/structural/atomic_forces.json DELETED Viewed

@@ -1,22 +0,0 @@
-{
-    "name": "atomic_forces",
-    "units": "eV/bohr",
-    "values": [
-        {
-            "id": 1,
-            "value": [
-                -3.9e-7,
-                -2.4e-7,
-                0
-            ]
-        },
-        {
-            "id": 2,
-            "value": [
-                3.9e-7,
-                2.4e-7,
-                0
-            ]
-        }
-    ]
-}

package/lib/js/example/properties_directory/structural/basis/atomic_constraints.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "name": "atomic_constraints",
-    "values": [
-        {
-            "id": 1,
-            "value": [
-                true,
-                false,
-                true
-            ]
-        },
-        {
-            "id": 2,
-            "value": [
-                false,
-                false,
-                true
-            ]
-        }
-    ]
-}

package/lib/js/example/properties_directory/structural/basis/atomic_coordinate.json DELETED Viewed

@@ -1,8 +0,0 @@
-{
-    "id": 1,
-    "value": [
-        0,
-        0,
-        0
-    ]
-}

package/lib/js/example/properties_directory/structural/basis/atomic_coordinates.json DELETED Viewed

@@ -1,21 +0,0 @@
-{
-    "name": "atomic_coordinates",
-    "values": [
-        {
-            "id": 1,
-            "value": [
-                0,
-                0,
-                0
-            ]
-        },
-        {
-            "id": 2,
-            "value": [
-                0.25,
-                0.25,
-                0.25
-            ]
-        }
-    ]
-}

package/lib/js/example/properties_directory/structural/basis/atomic_element.json DELETED Viewed

@@ -1,4 +0,0 @@
-{
-    "id": 1,
-    "value": "Si"
-}