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SOF-7733: add materials-project/summary schema #366

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SOF-7733: add materials-project/summary schema #366

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3227fb9
update: add materials-project/summary schema
k0stik Oct 16, 2025
d9b7f6d
update: define materials external source enum
k0stik Oct 23, 2025
223223b
update: define materials external source enum
k0stik Oct 23, 2025
155cd20
chore: add materials project legacy schema
k0stik Oct 24, 2025
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1,172 changes: 1,172 additions & 0 deletions dist/js/example/apse/db/materials_project/2025.9.25/summary.json
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234 changes: 234 additions & 0 deletions dist/js/example/apse/db/materials_project/legacy/material.json
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Original file line number Diff line number Diff line change
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{
"energy": -0.85663276,
"energy_per_atom": -0.85663276,
"volume": 114.05180544066401,
"formation_energy_per_atom": 0.038769612068965564,
"nsites": 1,
"unit_cell_formula": {
"Cs": 1
},
"pretty_formula": "Cs",
"is_hubbard": false,
"elements": [
"Cs"
],
"nelements": 1,
"e_above_hull": 0.038769612068965564,
"hubbards": {},
"is_compatible": true,
"spacegroup": {
"symprec": 0.1,
"source": "spglib",
"symbol": "Im-3m",
"number": 229,
"point_group": "m-3m",
"crystal_system": "cubic",
"hall": "-I 4 2 3"
},
"task_ids": [
"mp-990461",
"mp-990456",
"mp-990457",
"mp-1",
"mp-1056804",
"mp-1056825",
"mp-1056837",
"mp-1056840",
"mp-1439955",
"mp-1588651",
"mp-1686392"
],
"band_gap": 0,
"density": 1.9350390306525629,
"icsd_id": null,
"icsd_ids": [
626969,
44754,
76941,
626975,
426937
],
"cif": "# generated using pymatgen\ndata_Cs\n_symmetry_space_group_name_H-M 'P 1'\n_cell_length_a 5.29144986\n_cell_length_b 5.29144986\n_cell_length_c 5.29144986\n_cell_angle_alpha 109.47122063\n_cell_angle_beta 109.47122063\n_cell_angle_gamma 109.47122063\n_symmetry_Int_Tables_number 1\n_chemical_formula_structural Cs\n_chemical_formula_sum Cs1\n_cell_volume 114.05180544\n_cell_formula_units_Z 1\nloop_\n _symmetry_equiv_pos_site_id\n _symmetry_equiv_pos_as_xyz\n 1 'x, y, z'\nloop_\n _atom_site_type_symbol\n _atom_site_label\n _atom_site_symmetry_multiplicity\n _atom_site_fract_x\n _atom_site_fract_y\n _atom_site_fract_z\n _atom_site_occupancy\n Cs Cs0 1 0.00000000 0.00000000 0.00000000 1\n",
"total_magnetization": 0.0023078,
"material_id": "mp-1",
"oxide_type": "None",
"tags": [
"Cesium",
"Cesium - LT"
],
"elasticity": {
"G_Reuss": 0,
"G_VRH": 0,
"G_Voigt": 1,
"G_Voigt_Reuss_Hill": 0,
"K_Reuss": 2,
"K_VRH": 2,
"K_Voigt": 2,
"K_Voigt_Reuss_Hill": 2,
"elastic_anisotropy": 104.62,
"elastic_tensor": [
[
2,
2,
2,
0,
0,
0
],
[
2,
2,
2,
0,
0,
0
],
[
2,
2,
2,
0,
0,
0
],
[
0,
0,
0,
1,
0,
0
],
[
0,
0,
0,
0,
1,
0
],
[
0,
0,
0,
0,
0,
1
]
],
"homogeneous_poisson": 0.38,
"poisson_ratio": 0.38,
"universal_anisotropy": 104.62,
"elastic_tensor_original": [
[
1.73311735771011,
1.7018819040120994,
1.7018819040120994,
0,
0,
0
],
[
1.701854348631678,
1.7330667734495018,
1.701854348631678,
0,
0,
0
],
[
1.7018998983082827,
1.7018998983082827,
1.73308559241878,
0,
0,
0
],
[
-0.0000012033337295666204,
-0.0000013333337724174089,
-0.000005220001719148464,
1.3915437882900088,
0,
0
],
[
-0.000004440001462244874,
-0.0000054033351128359714,
-0.000002403334124841945,
0,
1.3915428649563715,
0
],
[
-0.0000018466672748265455,
-3.9333346287108985e-7,
8.63333617692249e-7,
0,
0,
1.3915430182897548
]
],
"compliance_tensor": [
[
21424.8,
-10615,
-10615,
0,
0,
0
],
[
-10615,
21424.8,
-10615,
0,
0,
0
],
[
-10615,
-10615,
21424.8,
0,
0,
0
],
[
0,
0,
0,
718.6,
0,
0
],
[
0,
0,
0,
0,
718.6,
0
],
[
0,
0,
0,
0,
0,
718.6
]
],
"warnings": [
"c11 and c12 are within 5% or c12 is greater than c11",
"c11 and c13 are within 5% or c13 is greater than c11",
"c11 and c23 are within 5% or c23 is greater than c11",
"One or more K, G below 2 GPa"
],
"nsites": 1
},
"piezo": null,
"diel": null,
"deprecated": false,
"full_formula": "Cs1"
}
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