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WMD-group · Dec 18, 2024 · ba557ec · ba557ec
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diff --git a/smact/tests/files/CaTiO3.json b/smact/tests/files/CaTiO3.json
@@ -1 +1,93 @@
-{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[-2.68573015, 2.68573015, 3.89611961], [2.68573015, -2.68573015, 3.89611961], [2.68573015, 2.68573015, -3.89611961]], "pbc": [true, true, true], "a": 5.441143344248945, "b": 5.441143344248945, "c": 5.441143344248945, "alpha": 120.84549073210634, "beta": 120.84549073210634, "gamma": 88.54170096725916, "volume": 112.41312515722095}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.25, 0.75, 0.5], "properties": {}, "label": "Ca", "xyz": [2.68573015, 0.0, 1.948059805]}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.7500000000000001, 0.24999999999999994, 0.5], "properties": {}, "label": "Ca", "xyz": [-2.220446049250313e-16, 2.6857301500000004, 1.9480598050000004]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.80869676, 0.30869676, 0.11739352000000002], "properties": {}, "label": "O", "xyz": [-1.027577758921372, 1.658152391078628, 3.89611961]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.30869676000000007, 0.19130324, 0.5], "properties": {}, "label": "O", "xyz": [1.0275777589213717, 1.6581523910786282, 4.440892098500626e-16]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.69130324, 0.80869676, 0.5], "properties": {}, "label": "O", "xyz": [1.658152391078628, 1.027577758921372, 3.8961196100000004]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19130324, 0.6913032399999999, 0.8826064799999999], "properties": {}, "label": "O", "xyz": [3.713307908921371, 1.027577758921372, 5.861384700003497e-17]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75, 0.75, 0.0], "properties": {}, "label": "O", "xyz": [-1.1102230246251565e-16, 1.1102230246251565e-16, 5.844179415]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25, 0.25, 0.0], "properties": {}, "label": "O", "xyz": [0.0, 0.0, 1.948059805]}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.0], "properties": {}, "label": "Ti", "xyz": [0.0, 0.0, 3.89611961]}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {}, "label": "Ti", "xyz": [0.0, 0.0, 0.0]}]}
+{
+  "@module": "pymatgen.core.structure",
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+  "lattice": {
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+      [2.68573015, -2.68573015, 3.89611961],
+      [2.68573015, 2.68573015, -3.89611961]
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+    "gamma": 88.54170096725916,
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+      "abc": [0.25, 0.75, 0.5],
+      "properties": {},
+      "label": "Ca",
+      "xyz": [2.68573015, 0.0, 1.948059805]
+    },
+    {
+      "species": [{ "element": "Ca", "occu": 1 }],
+      "abc": [0.7500000000000001, 0.24999999999999994, 0.5],
+      "properties": {},
+      "label": "Ca",
+      "xyz": [-2.220446049250313e-16, 2.6857301500000004, 1.9480598050000004]
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+    {
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+      "properties": {},
+      "label": "O",
+      "xyz": [-1.027577758921372, 1.658152391078628, 3.89611961]
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+    {
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+      "properties": {},
+      "label": "O",
+      "xyz": [1.0275777589213717, 1.6581523910786282, 4.440892098500626e-16]
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+    {
+      "species": [{ "element": "O", "occu": 1 }],
+      "abc": [0.69130324, 0.80869676, 0.5],
+      "properties": {},
+      "label": "O",
+      "xyz": [1.658152391078628, 1.027577758921372, 3.8961196100000004]
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+    {
+      "species": [{ "element": "O", "occu": 1 }],
+      "abc": [0.19130324, 0.6913032399999999, 0.8826064799999999],
+      "properties": {},
+      "label": "O",
+      "xyz": [3.713307908921371, 1.027577758921372, 5.861384700003497e-17]
+    },
+    {
+      "species": [{ "element": "O", "occu": 1 }],
+      "abc": [0.75, 0.75, 0.0],
+      "properties": {},
+      "label": "O",
+      "xyz": [-1.1102230246251565e-16, 1.1102230246251565e-16, 5.844179415]
+    },
+    {
+      "species": [{ "element": "O", "occu": 1 }],
+      "abc": [0.25, 0.25, 0.0],
+      "properties": {},
+      "label": "O",
+      "xyz": [0.0, 0.0, 1.948059805]
+    },
+    {
+      "species": [{ "element": "Ti", "occu": 1 }],
+      "abc": [0.5, 0.5, 0.0],
+      "properties": {},
+      "label": "Ti",
+      "xyz": [0.0, 0.0, 3.89611961]
+    },
+    {
+      "species": [{ "element": "Ti", "occu": 1 }],
+      "abc": [0.0, 0.0, 0.0],
+      "properties": {},
+      "label": "Ti",
+      "xyz": [0.0, 0.0, 0.0]
+    }
+  ]
+}
diff --git a/smact/tests/files/pymatgen_structure.json b/smact/tests/files/pymatgen_structure.json
@@ -1 +1,93 @@
-{"@module": "pymatgen.core.structure", "@class": "Structure", "charge": 0, "lattice": {"matrix": [[-2.68573015, 2.68573015, 3.89611961], [2.68573015, -2.68573015, 3.89611961], [2.68573015, 2.68573015, -3.89611961]], "pbc": [true, true, true], "a": 5.441143344248945, "b": 5.441143344248945, "c": 5.441143344248945, "alpha": 120.84549073210634, "beta": 120.84549073210634, "gamma": 88.54170096725916, "volume": 112.41312515722095}, "properties": {}, "sites": [{"species": [{"element": "Ca", "occu": 1}], "abc": [0.25, 0.75, 0.5], "properties": {}, "label": "Ca", "xyz": [2.68573015, 0.0, 1.948059805]}, {"species": [{"element": "Ca", "occu": 1}], "abc": [0.7500000000000001, 0.24999999999999994, 0.5], "properties": {}, "label": "Ca", "xyz": [-2.220446049250313e-16, 2.6857301500000004, 1.9480598050000004]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.80869676, 0.30869676, 0.11739352000000002], "properties": {}, "label": "O", "xyz": [-1.027577758921372, 1.658152391078628, 3.89611961]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.30869676000000007, 0.19130324, 0.5], "properties": {}, "label": "O", "xyz": [1.0275777589213717, 1.6581523910786282, 4.440892098500626e-16]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.69130324, 0.80869676, 0.5], "properties": {}, "label": "O", "xyz": [1.658152391078628, 1.027577758921372, 3.8961196100000004]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.19130324, 0.6913032399999999, 0.8826064799999999], "properties": {}, "label": "O", "xyz": [3.713307908921371, 1.027577758921372, 5.861384700003497e-17]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.75, 0.75, 0.0], "properties": {}, "label": "O", "xyz": [-1.1102230246251565e-16, 1.1102230246251565e-16, 5.844179415]}, {"species": [{"element": "O", "occu": 1}], "abc": [0.25, 0.25, 0.0], "properties": {}, "label": "O", "xyz": [0.0, 0.0, 1.948059805]}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.5, 0.5, 0.0], "properties": {}, "label": "Ti", "xyz": [0.0, 0.0, 3.89611961]}, {"species": [{"element": "Ti", "occu": 1}], "abc": [0.0, 0.0, 0.0], "properties": {}, "label": "Ti", "xyz": [0.0, 0.0, 0.0]}]}
+{
+  "@module": "pymatgen.core.structure",
+  "@class": "Structure",
+  "charge": 0,
+  "lattice": {
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+      [-2.68573015, 2.68573015, 3.89611961],
+      [2.68573015, -2.68573015, 3.89611961],
+      [2.68573015, 2.68573015, -3.89611961]
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+    "alpha": 120.84549073210634,
+    "beta": 120.84549073210634,
+    "gamma": 88.54170096725916,
+    "volume": 112.41312515722095
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+  "properties": {},
+  "sites": [
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+      "abc": [0.25, 0.75, 0.5],
+      "properties": {},
+      "label": "Ca",
+      "xyz": [2.68573015, 0.0, 1.948059805]
+    },
+    {
+      "species": [{ "element": "Ca", "occu": 1 }],
+      "abc": [0.7500000000000001, 0.24999999999999994, 0.5],
+      "properties": {},
+      "label": "Ca",
+      "xyz": [-2.220446049250313e-16, 2.6857301500000004, 1.9480598050000004]
+    },
+    {
+      "species": [{ "element": "O", "occu": 1 }],
+      "abc": [0.80869676, 0.30869676, 0.11739352000000002],
+      "properties": {},
+      "label": "O",
+      "xyz": [-1.027577758921372, 1.658152391078628, 3.89611961]
+    },
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+      "species": [{ "element": "O", "occu": 1 }],
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+      "properties": {},
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+    {
+      "species": [{ "element": "O", "occu": 1 }],
+      "abc": [0.69130324, 0.80869676, 0.5],
+      "properties": {},
+      "label": "O",
+      "xyz": [1.658152391078628, 1.027577758921372, 3.8961196100000004]
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+    {
+      "species": [{ "element": "O", "occu": 1 }],
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+      "xyz": [3.713307908921371, 1.027577758921372, 5.861384700003497e-17]
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+    {
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+      "label": "O",
+      "xyz": [-1.1102230246251565e-16, 1.1102230246251565e-16, 5.844179415]
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+    {
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+      "label": "O",
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+    },
+    {
+      "species": [{ "element": "Ti", "occu": 1 }],
+      "abc": [0.5, 0.5, 0.0],
+      "properties": {},
+      "label": "Ti",
+      "xyz": [0.0, 0.0, 3.89611961]
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+    {
+      "species": [{ "element": "Ti", "occu": 1 }],
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+      "properties": {},
+      "label": "Ti",
+      "xyz": [0.0, 0.0, 0.0]
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+}