Add json structure file in tests

smact/tests/files/mp-540839_CsPbI3_oxi.json

@@ -0,0 +1 @@
+{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[4.84714164, -0.0, 0.0], [0.0, 10.65044663, 0.0], [0.0, 0.0, 18.03119927]], "pbc": [true, true, true], "a": 4.84714164, "b": 10.65044663, "c": 18.03119927, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 930.846658290349}, "properties": {}, "sites": [{"species": [{"element": "Cs", "oxidation_state": 1, "spin": null, "occu": 1.0}], "abc": [0.75, 0.58127558, 0.17211973], "xyz": [3.63535623, 6.190844542112295, 3.103525149928597], "properties": {"magmom": -0.0}, "label": "Cs"}, {"species": [{"element": "Cs", "oxidation_state": 1, "spin": null, "occu": 1.0}], "abc": [0.25, 0.41872442, 0.82788027], "xyz": [1.21178541, 4.4596020878877045, 14.927674120071401], "properties": {"magmom": -0.0}, "label": "Cs"}, {"species": [{"element": "Cs", "oxidation_state": 1, "spin": null, "occu": 1.0}], "abc": [0.75, 0.08127558, 0.32788027], "xyz": [3.63535623, 0.8656212271122954, 5.912074485071402], "properties": {"magmom": -0.0}, "label": "Cs"}, {"species": [{"element": "Cs", "oxidation_state": 1, "spin": null, "occu": 1.0}], "abc": [0.25, 0.91872442, 0.67211973], "xyz": [1.21178541, 9.784825402887703, 12.119124784928596], "properties": {"magmom": -0.0}, "label": "Cs"}, {"species": [{"element": "Pb", "oxidation_state": 2, "spin": null, "occu": 1.0}], "abc": [0.25, 0.66184885, 0.43921676], "xyz": [1.21178541, 7.0489858540518755, 7.919604922283765], "properties": {"magmom": 0.0}, "label": "Pb"}, {"species": [{"element": "Pb", "oxidation_state": 2, "spin": null, "occu": 1.0}], "abc": [0.75, 0.33815115, 0.56078324], "xyz": [3.63535623, 3.6014607759481243, 10.111594347716235], "properties": {"magmom": 0.0}, "label": "Pb"}, {"species": [{"element": "Pb", "oxidation_state": 2, "spin": null, "occu": 1.0}], "abc": [0.25, 0.16184885, 0.06078324], "xyz": [1.21178541, 1.7237625390518754, 1.0959947127162348], "properties": {"magmom": 0.0}, "label": "Pb"}, {"species": [{"element": "Pb", "oxidation_state": 2, "spin": null, "occu": 1.0}], "abc": [0.75, 0.83815115, 0.93921676], "xyz": [3.63535623, 8.926684090948124, 16.935204557283765], "properties": {"magmom": 0.0}, "label": "Pb"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.75, 0.83721116, 0.50204455], "xyz": [3.63535623, 8.91667277762039, 9.052465323467478], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.25, 0.16278884, 0.49795545], "xyz": [1.21178541, 1.733773852379609, 8.978733946532522], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.75, 0.33721116, 0.99795545], "xyz": [3.63535623, 3.5914494626203908, 17.99433358153252], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.25, 0.66278884, 0.00204455], "xyz": [1.21178541, 7.0589971673796095, 0.036865688467478494], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.25, 0.52927197, 0.61230824], "xyz": [1.21178541, 5.6369828692399615, 11.040651890102982], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.75, 0.47072803, 0.38769176], "xyz": [3.63535623, 5.013463760760039, 6.990547379897015], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.25, 0.02927197, 0.88769176], "xyz": [1.21178541, 0.3117595542399611, 16.006147014897014], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.75, 0.97072803, 0.11230824], "xyz": [3.63535623, 10.338687075760038, 2.0250522551029846], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.25, 0.79631664, 0.28730552], "xyz": [1.21178541, 8.481127874900922, 5.180463082490969], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.75, 0.20368336, 0.71269448], "xyz": [3.63535623, 2.1693187550990767, 12.850736187509028], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.25, 0.29631664, 0.21269448], "xyz": [1.21178541, 3.1559045599009234, 3.835136552509029], "properties": {"magmom": -0.0}, "label": "I"}, {"species": [{"element": "I", "oxidation_state": -1, "spin": null, "occu": 1.0}], "abc": [0.75, 0.70368336, 0.78730552], "xyz": [3.63535623, 7.494542070099076, 14.19606271749097], "properties": {"magmom": -0.0}, "label": "I"}]}