calc.json

"{\n  \"section_run\": [\n    {\n      \"section_single_configuration_calculation\": [\n        {\n          \"energy_total\": -3.484084693392639e-18\n        },\n        {\n          \"energy_total\": -3.706015908019556e-18\n        },\n        {\n          \"energy_total\": -3.718837925747202e-18\n        },\n        {\n          \"energy_total\": -3.793918760271261e-18\n        },\n        {\n          \"energy_total\": -3.817648579171315e-18\n        },\n        {\n          \"energy_total\": -3.8543865727021195e-18\n        },\n        {\n          \"energy_total\": -3.854213140285842e-18\n        },\n        {\n          \"energy_total\": -3.8419396020940204e-18\n        },\n        {\n          \"energy_total\": -3.867399531432299e-18\n        }\n      ],\n      \"section_system\": [\n        {\n          \"atom_labels\": [\n            \"Li\",\n            \"Pt\",\n            \"Pt\",\n            \"Y\"\n          ],\n          \"atom_positions\": [\n            [\n             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\"LiPtPtY\",\n          \"chemical_composition_reduced\": \"LiPt2Y\",\n          \"chemical_composition_bulk_reduced\": \"LiPt2Y\"\n        },\n        {\n          \"atom_labels\": [\n            \"Li\",\n            \"Pt\",\n            \"Pt\",\n            \"Y\"\n          ],\n          \"atom_positions\": [\n            [\n              0.0,\n              2.2474371299999998e-10,\n              2.07255136e-10\n            ],\n            [\n              0.0,\n              0.0,\n              0.0\n            ],\n            [\n              1.8358989800000001e-10,\n              2.2474371299999998e-10,\n              0.0\n            ],\n            [\n              1.8358989800000001e-10,\n              0.0,\n              2.07255136e-10\n            ]\n          ],\n          \"atom_species\": [\n            3,\n            78,\n            78,\n            39\n          ],\n          \"configuration_periodic_dimensions\": [\n            true,\n            true,\n            true\n          ],\n          \"configuration_raw_gid\": \"8YGQ6pYgs2NWexVxD7QN9kBkVPhl\",\n          \"lattice_vectors\": [\n            [\n              3.6717979600000003e-10,\n              0.0,\n              0.0\n            ],\n            [\n              0.0,\n              4.4948742599999997e-10,\n              0.0\n            ],\n            [\n              0.0,\n              0.0,\n              4.14510272e-10\n            ]\n          ],\n          \"simulation_cell\": [\n            [\n              3.6717979600000003e-10,\n              0.0,\n              0.0\n            ],\n            [\n              0.0,\n              4.4948742599999997e-10,\n              0.0\n            ],\n            [\n              0.0,\n              0.0,\n              4.14510272e-10\n            ]\n          ],\n          \"chemical_composition\": \"LiPtPtY\",\n          \"chemical_composition_reduced\": \"LiPt2Y\",\n          \"chemical_composition_bulk_reduced\": \"LiPt2Y\"\n        },\n        {\n          \"atom_labels\": [\n            \"Li\",\n            \"Pt\",\n            \"Pt\",\n            \"Y\"\n          ],\n          \"atom_positions\": [\n            [\n              0.0,\n              2.0542877250000002e-10,\n              1.806904315e-10\n            ],\n            [\n              0.0,\n              0.0,\n              0.0\n            ],\n            [\n              2.196902695e-10,\n              2.0542877250000002e-10,\n              0.0\n            ],\n            [\n              2.196902695e-10,\n              0.0,\n              1.806904315e-10\n            ]\n          ],\n          \"atom_species\": [\n            3,\n            78,\n            78,\n            39\n          ],\n          \"configuration_periodic_dimensions\": [\n            true,\n            true,\n            true\n          ],\n          \"configuration_raw_gid\": \"rWVnhY6udsnOj4q9qpdkDXwa-iyu\",\n          \"lattice_vectors\": [\n            [\n              4.39380539e-10,\n              0.0,\n              0.0\n            ],\n            [\n              0.0,\n              4.1085754500000004e-10,\n              0.0\n            ],\n            [\n              0.0,\n              0.0,\n              3.61380863e-10\n            ]\n          ],\n          \"simulation_cell\": [\n            [\n              4.39380539e-10,\n              0.0,\n              0.0\n            ],\n            [\n              0.0,\n              4.1085754500000004e-10,\n              0.0\n            ],\n            [\n              0.0,\n              0.0,\n              3.61380863e-10\n            ]\n          ],\n          \"chemical_composition\": \"LiPtPtY\",\n          \"chemical_composition_reduced\": \"LiPt2Y\",\n          \"chemical_composition_bulk_reduced\": \"LiPt2Y\"\n        },\n        {\n          \"atom_labels\": [\n            \"Li\",\n            \"Pt\",\n            \"Pt\",\n            \"Y\"\n          ],\n          \"atom_positions\": 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1.89641595e-10\n            ],\n            [\n              0.0,\n              0.0,\n              0.0\n            ],\n            [\n              2.075259965e-10,\n              2.1193707700000003e-10,\n              0.0\n            ],\n            [\n              2.075259965e-10,\n              0.0,\n              1.89641595e-10\n            ]\n          ],\n          \"atom_species\": [\n            3,\n            78,\n            78,\n            39\n          ],\n          \"configuration_periodic_dimensions\": [\n            true,\n            true,\n            true\n          ],\n          \"configuration_raw_gid\": \"EsjNk5k-zY2eXo_aqLqksuDVSNBS\",\n          \"lattice_vectors\": [\n            [\n              4.15051993e-10,\n              0.0,\n              0.0\n            ],\n            [\n              0.0,\n              4.2387415400000006e-10,\n              0.0\n            ],\n            [\n              0.0,\n              0.0,\n              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0.0,\n              3.85779644e-10\n            ]\n          ],\n          \"system_type\": \"bulk\",\n          \"chemical_composition\": \"LiPtPtY\",\n          \"chemical_composition_reduced\": \"LiPt2Y\",\n          \"chemical_composition_bulk_reduced\": \"LiPt2Y\",\n          \"is_representative\": true,\n          \"section_symmetry\": [\n            {\n              \"bravais_lattice\": \"tP\",\n              \"crystal_system\": \"tetragonal\",\n              \"hall_number\": 400,\n              \"hall_symbol\": \"-P 4 2\",\n              \"international_short_symbol\": \"P4/mmm\",\n              \"origin_shift\": [\n                0.0,\n                0.5,\n                0.0\n              ],\n              \"point_group\": \"4/mmm\",\n              \"space_group_number\": 123,\n              \"symmetry_method\": \"MatID (spg)\",\n              \"transformation_matrix\": [\n                [\n                  1.0,\n                  0.0,\n                  0.0\n                ],\n                [\n                  0.0,\n                  1.0,\n                  0.0\n                ],\n                [\n                  0.0,\n                  0.0,\n                  1.0\n                ]\n              ],\n              \"section_original_system\": [\n                {\n                  \"equivalent_atoms_original\": [\n                    0,\n                    1,\n                    1,\n                    3\n                  ],\n                  \"wyckoff_letters_original\": [\n                    \"a\",\n                    \"e\",\n                    \"e\",\n                    \"c\"\n                  ]\n                }\n              ],\n              \"section_primitive_system\": [\n                {\n                  \"atom_positions_primitive\": [\n                    [\n                      0.0,\n                      0.0,\n                      0.0\n                    ],\n                    [\n                      0.0,\n                      0.5,\n                      0.5\n                    ],\n                    [\n                      0.5,\n                      0.0,\n                      0.5\n                    ],\n                    [\n                      0.5,\n                      0.5,\n                      0.0\n                    ]\n                  ],\n                  \"atomic_numbers_primitive\": [\n                    3,\n                    78,\n                    78,\n                    39\n                  ],\n                  \"equivalent_atoms_primitive\": [\n                    0,\n                    1,\n                    1,\n                    3\n                  ],\n                  \"lattice_vectors_primitive\": [\n                    [\n                      4.28037331,\n                      0.0,\n                      0.0\n                    ],\n                    [\n                      0.0,\n                      4.28037331,\n                      0.0\n                    ],\n                    [\n                      0.0,\n                      0.0,\n                      3.85779644\n                    ]\n                  ],\n                  \"wyckoff_letters_primitive\": [\n                    \"a\",\n                    \"e\",\n                    \"e\",\n                    \"c\"\n                  ]\n                }\n              ],\n              \"section_std_system\": [\n                {\n                  \"atom_positions_std\": [\n                    [\n                      0.0,\n                      0.0,\n                      0.0\n                    ],\n                    [\n                      0.0,\n                      0.5,\n                      0.5\n                    ],\n                    [\n                      0.5,\n                      0.0,\n                      0.5\n                    ],\n                    [\n                      0.5,\n                      0.5,\n                      0.0\n                    ]\n                  ],\n                  \"atomic_numbers_std\": [\n                    3,\n                    78,\n                    78,\n                    39\n                  ],\n                  \"equivalent_atoms_std\": [\n                    0,\n                    1,\n                    1,\n                    3\n                  ],\n                  \"lattice_vectors_std\": [\n                    [\n                      4.28037331,\n                      0.0,\n                      0.0\n                    ],\n                    [\n                      0.0,\n                      4.28037331,\n                      0.0\n                    ],\n                    [\n                      0.0,\n                      0.0,\n                      3.85779644\n                    ]\n                  ],\n                  \"wyckoff_letters_std\": [\n                    \"a\",\n                    \"e\",\n                    \"e\",\n                    \"c\"\n                  ]\n                }\n              ]\n            }\n          ]\n        },\n        {\n          \"atom_labels\": [\n            \"Li\",\n            \"Pt\",\n            \"Pt\",\n            \"Y\"\n          ],\n          \"atom_positions\": [\n            [\n              0.0,\n              2.14284727e-10,\n              1.92889822e-10\n            ],\n            [\n              0.0,\n              0.0,\n              0.0\n            ],\n            [\n              2.1375260400000002e-10,\n              2.14284727e-10,\n              0.0\n            ],\n            [\n              2.1375260400000002e-10,\n              0.0,\n              1.92889822e-10\n            ]\n          ],\n          \"atom_species\": [\n            3,\n            78,\n            78,\n            39\n          ],\n          \"configuration_periodic_dimensions\": [\n            true,\n            true,\n            true\n          ],\n          \"configuration_raw_gid\": \"Wka-zckiol21vTxX2Z7sU7nqkafK\",\n          \"lattice_vectors\": [\n            [\n              4.2750520800000003e-10,\n              0.0,\n              0.0\n            ],\n            [\n              0.0,\n              4.28569454e-10,\n              0.0\n            ],\n            [\n              0.0,\n              0.0,\n              3.85779644e-10\n            ]\n          ],\n          \"simulation_cell\": [\n            [\n              4.2750520800000003e-10,\n              0.0,\n              0.0\n            ],\n            [\n              0.0,\n              4.28569454e-10,\n              0.0\n            ],\n            [\n              0.0,\n              0.0,\n              3.85779644e-10\n            ]\n          ],\n          \"system_type\": \"bulk\",\n          \"chemical_composition\": \"LiPtPtY\",\n          \"chemical_composition_reduced\": \"LiPt2Y\",\n          \"chemical_composition_bulk_reduced\": \"LiPt2Y\"\n        }\n      ]\n    }\n  ]\n}"