# systems

unique_id: 10a08d304fbc5017c21320d54b341838
username: jensj
key_value_pairs:
  {"uid": "MnI2-c37f0a810838-2--1_0_0_-1-Iz-0_0", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnI2/MnI2-c37f0a810838/I2Mn-2--1_0_0_-1-Iz-0_0", "stoichiometry": "AB2", "monolayer_uid": "MnI2-c37f0a810838", "bilayer_uid": "MnI2-c37f0a810838-2--1_0_0_-1-Iz-0_0", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 37, "layer_group": "pmmm", "space_group_number": 47, "space_group": "Pmmm", "equivalent_atoms": "[0 1 2 0 1 2]", "has_inversion_symmetry": true, "magnetic": true, "with_props": false, "slide_stability": "-", "binding_energy_zscan": 48.230167290715194, "binding_energy_gs": 5.778431095339435, "distance": 4.219875695088998}


unique_id: aba26300dda916a8daaf55d30429c4eb
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "MnO2-5cbde8fd417d", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnO2/MnO2-5cbde8fd417d", "stoichiometry": "AB2", "monolayer_uid": "MnO2-5cbde8fd417d", "number_of_layers": 1, "nspecies": 2, "layer_group_number": 72, "layer_group": "p-3m1", "space_group_number": 164, "space_group": "P-3m1", "equivalent_atoms": "[0 1 1]", "has_inversion_symmetry": true, "magnetic": true, "cod_id": 9009111, "ehull": 0.018068721956711498, "dynamically_stable": "Yes", "gap_pbe": 2.19, "gap_pbe_dir": 2.266, "gap_pbe_nosoc": 2.19, "gap_pbe_dir_nosoc": 2.266, "dipz": 0.0}


unique_id: 565a23af56f3348e8069088ffc2c9763
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "MnO2-5cbde8fd417d-2-1_0_0_1--0.33_-0.67", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnO2/MnO2-5cbde8fd417d/MnO2-2-1_0_0_1--0.33_-0.67", "stoichiometry": "AB2", "monolayer_uid": "MnO2-5cbde8fd417d", "bilayer_uid": "MnO2-5cbde8fd417d-2-1_0_0_1--0.33_-0.67", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 72, "layer_group": "p-3m1", "space_group_number": 164, "space_group": "P-3m1", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": true, "magnetic": true, "cod_id": 9009111, "gap_pbe": 1.94, "gap_pbe_dir": 2.08, "gap_pbe_nosoc": 1.94, "gap_pbe_dir_nosoc": 2.081, "dipz": -0.0, "interlayer_magnetic_exchange": -0.00011462031764608582, "interlayer_magnetic_state": "FM", "with_props": true, "slide_stability": "Stable", "binding_energy_zscan": 595.7811960965832, "binding_energy_gs": 14.964669397023902, "distance": 2.7287500000000104}


unique_id: be7a32ef8a47bae74d9cd0c51b9fad70
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "MnO2-5cbde8fd417d-2-1_-1_1_0--0.33_-0.67", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnO2/MnO2-5cbde8fd417d/MnO2-2-1_-1_1_0--0.33_-0.67", "stoichiometry": "AB2", "monolayer_uid": "MnO2-5cbde8fd417d", "bilayer_uid": "MnO2-5cbde8fd417d-2-1_-1_1_0--0.33_-0.67", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 69, "layer_group": "p3m1", "space_group_number": 156, "space_group": "P3m1", "equivalent_atoms": "[0 1 2 3 4 5]", "has_inversion_symmetry": false, "magnetic": true, "cod_id": 9009111, "gap_pbe": 1.929, "gap_pbe_dir": 2.064, "gap_pbe_nosoc": 1.932, "gap_pbe_dir_nosoc": 2.064, "dipz": -0.001, "interlayer_magnetic_exchange": -0.0011411645706616014, "interlayer_magnetic_state": "FM", "with_props": true, "slide_stability": "Stable", "binding_energy_zscan": 595.5884263266288, "binding_energy_gs": 14.77227103471568, "distance": 2.7287500000000104}


unique_id: 390aa93089fb43590a1730b4efa9de7c
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "MnO2-5cbde8fd417d-2-1_0_0_1-0_0", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnO2/MnO2-5cbde8fd417d/MnO2-2-1_0_0_1-0_0", "stoichiometry": "AB2", "monolayer_uid": "MnO2-5cbde8fd417d", "bilayer_uid": "MnO2-5cbde8fd417d-2-1_0_0_1-0_0", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 72, "layer_group": "p-3m1", "space_group_number": 164, "space_group": "P-3m1", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": true, "magnetic": true, "cod_id": 9009111, "gap_pbe": 1.923, "gap_pbe_dir": 2.044, "gap_pbe_nosoc": 1.924, "gap_pbe_dir_nosoc": 2.044, "dipz": -0.0, "interlayer_magnetic_exchange": -0.001017960355667924, "interlayer_magnetic_state": "FM", "with_props": true, "slide_stability": "Stable", "binding_energy_zscan": 595.2185104896561, "binding_energy_gs": 14.402214245919643, "distance": 2.7287500000000104}


unique_id: 77a67a56d24934751d7517c0434c2899
username: jensj
key_value_pairs:
  {"uid": "MnO2-5cbde8fd417d-2-1_0_0_1--0.67_-0.33", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnO2/MnO2-5cbde8fd417d/MnO2-2-1_0_0_1--0.67_-0.33", "stoichiometry": "AB2", "monolayer_uid": "MnO2-5cbde8fd417d", "bilayer_uid": "MnO2-5cbde8fd417d-2-1_0_0_1--0.67_-0.33", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 72, "layer_group": "p-3m1", "space_group_number": 164, "space_group": "P-3m1", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": true, "magnetic": true, "cod_id": 9009111, "with_props": false, "slide_stability": "-", "binding_energy_zscan": 592.1699379968459, "binding_energy_gs": 11.356149838064754, "distance": 3.0842500000000097}


unique_id: 65f8f5fe316203740fae1878402b51b9
username: jensj
key_value_pairs:
  {"uid": "MnO2-5cbde8fd417d-2-1_-1_1_0-0_0", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnO2/MnO2-5cbde8fd417d/MnO2-2-1_-1_1_0-0_0", "stoichiometry": "AB2", "monolayer_uid": "MnO2-5cbde8fd417d", "bilayer_uid": "MnO2-5cbde8fd417d-2-1_-1_1_0-0_0", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 78, "layer_group": "p-6m2", "space_group_number": 187, "space_group": "P-6m2", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": false, "magnetic": true, "cod_id": 9009111, "with_props": false, "slide_stability": "-", "binding_energy_zscan": 592.0946381512375, "binding_energy_gs": 11.278143436354517, "distance": 3.1040000000000063}


unique_id: eb2260335d5919d41bdcf2e7b3999c14
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "MnS2-a1fb52b45531", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnS2/MnS2-a1fb52b45531", "stoichiometry": "AB2", "monolayer_uid": "MnS2-a1fb52b45531", "number_of_layers": 1, "nspecies": 2, "layer_group_number": 72, "layer_group": "p-3m1", "space_group_number": 164, "space_group": "P-3m1", "equivalent_atoms": "[0 1 1]", "has_inversion_symmetry": true, "magnetic": true, "ehull": 0.0, "dynamically_stable": "Yes", "gap_pbe": 0.0, "gap_pbe_dir": 0.0, "gap_pbe_nosoc": 0.026, "gap_pbe_dir_nosoc": 0.14, "dipz": 0.0}


unique_id: d03683dabf412b56ca2d83a813417c91
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "MnS2-a1fb52b45531-2-1_0_0_1-0_0", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnS2/MnS2-a1fb52b45531/MnS2-2-1_0_0_1-0_0", "stoichiometry": "AB2", "monolayer_uid": "MnS2-a1fb52b45531", "bilayer_uid": "MnS2-a1fb52b45531-2-1_0_0_1-0_0", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 72, "layer_group": "p-3m1", "space_group_number": 164, "space_group": "P-3m1", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": true, "magnetic": true, "gap_pbe": 0.0, "gap_pbe_dir": 0.0, "gap_pbe_nosoc": 0.0, "gap_pbe_dir_nosoc": 0.0, "dipz": 0.0, "interlayer_magnetic_exchange": 0.0029573999009997465, "interlayer_magnetic_state": "AFM", "with_props": true, "slide_stability": "Stable", "binding_energy_zscan": 17.167747434393494, "binding_energy_gs": 17.205239875439574, "distance": 3.1237500000000082}


unique_id: 676a4579ff86cf84d542724d6c758fbf
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "MnS2-a1fb52b45531-2-1_-1_1_0--0.33_-0.67", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnS2/MnS2-a1fb52b45531/MnS2-2-1_-1_1_0--0.33_-0.67", "stoichiometry": "AB2", "monolayer_uid": "MnS2-a1fb52b45531", "bilayer_uid": "MnS2-a1fb52b45531-2-1_-1_1_0--0.33_-0.67", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 69, "layer_group": "p3m1", "space_group_number": 156, "space_group": "P3m1", "equivalent_atoms": "[0 1 2 3 4 5]", "has_inversion_symmetry": false, "magnetic": true, "gap_pbe": 0.0, "gap_pbe_dir": 0.0, "gap_pbe_nosoc": 0.0, "gap_pbe_dir_nosoc": 0.0, "dipz": 0.001, "interlayer_magnetic_exchange": 0.0004935858741248467, "interlayer_magnetic_state": "AFM", "with_props": true, "slide_stability": "Stable", "binding_energy_zscan": 17.13255389984936, "binding_energy_gs": 17.17207352008803, "distance": 3.14350000000001}


unique_id: 4701dcfc7587289878e78490fadad67f
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "MnS2-a1fb52b45531-2-1_0_0_1--0.33_-0.67", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnS2/MnS2-a1fb52b45531/MnS2-2-1_0_0_1--0.33_-0.67", "stoichiometry": "AB2", "monolayer_uid": "MnS2-a1fb52b45531", "bilayer_uid": "MnS2-a1fb52b45531-2-1_0_0_1--0.33_-0.67", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 72, "layer_group": "p-3m1", "space_group_number": 164, "space_group": "P-3m1", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": true, "magnetic": true, "gap_pbe": 0.0, "gap_pbe_dir": 0.0, "gap_pbe_nosoc": 0.0, "gap_pbe_dir_nosoc": 0.0, "dipz": 0.0, "interlayer_magnetic_exchange": 0.0022434723052313643, "interlayer_magnetic_state": "AFM", "with_props": true, "slide_stability": "Stable", "binding_energy_zscan": 16.561794580185335, "binding_energy_gs": 16.60358859875723, "distance": 3.202750000000007}


unique_id: 12a5503ecc8f3514acbae0bec1659a00
username: jensj
key_value_pairs:
  {"uid": "MnS2-a1fb52b45531-2-1_-1_1_0-0.5_0", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnS2/MnS2-a1fb52b45531/MnS2-2-1_-1_1_0-0.5_0", "stoichiometry": "AB2", "monolayer_uid": "MnS2-a1fb52b45531", "bilayer_uid": "MnS2-a1fb52b45531-2-1_-1_1_0-0.5_0", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 36, "layer_group": "cm2e", "space_group_number": 39, "space_group": "Aem2", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": false, "magnetic": true, "with_props": true, "slide_stability": "Unstable-Saddle", "binding_energy_zscan": 16.15091470691485, "binding_energy_gs": 16.119944661977208, "distance": 3.2225000000000055}


unique_id: 27fcfc0a0024cfbc1b3a8f36a8c861fc
username: jensj
key_value_pairs:
  {"uid": "MnS2-a1fb52b45531-2-1_0_0_1-0.5_0", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnS2/MnS2-a1fb52b45531/MnS2-2-1_0_0_1-0.5_0", "stoichiometry": "AB2", "monolayer_uid": "MnS2-a1fb52b45531", "bilayer_uid": "MnS2-a1fb52b45531-2-1_0_0_1-0.5_0", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 18, "layer_group": "c2/m11", "space_group_number": 12, "space_group": "C2/m", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": true, "magnetic": true, "with_props": true, "slide_stability": "Unstable-Saddle", "binding_energy_zscan": 14.435572405873572, "binding_energy_gs": 14.4060480314118, "distance": 3.420000000000009}


unique_id: dac68402c437210a24a23dafec0a26ee
username: jensj
key_value_pairs:
  {"uid": "MnS2-a1fb52b45531-2-1_0_0_1--0.67_-0.33", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnS2/MnS2-a1fb52b45531/MnS2-2-1_0_0_1--0.67_-0.33", "stoichiometry": "AB2", "monolayer_uid": "MnS2-a1fb52b45531", "bilayer_uid": "MnS2-a1fb52b45531-2-1_0_0_1--0.67_-0.33", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 72, "layer_group": "p-3m1", "space_group_number": 164, "space_group": "P-3m1", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": true, "magnetic": true, "with_props": false, "slide_stability": "-", "binding_energy_zscan": 13.343406280545045, "binding_energy_gs": 13.38105546135739, "distance": 3.5780000000000065}


unique_id: 2c53efc8f6b53ad1cf9191a37d8e608f
username: jensj
key_value_pairs:
  {"uid": "MnS2-a1fb52b45531-2-1_-1_1_0-0_0", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnS2/MnS2-a1fb52b45531/MnS2-2-1_-1_1_0-0_0", "stoichiometry": "AB2", "monolayer_uid": "MnS2-a1fb52b45531", "bilayer_uid": "MnS2-a1fb52b45531-2-1_-1_1_0-0_0", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 78, "layer_group": "p-6m2", "space_group_number": 187, "space_group": "P-6m2", "equivalent_atoms": "[0 1 2 0 2 1]", "has_inversion_symmetry": false, "magnetic": true, "with_props": false, "slide_stability": "-", "binding_energy_zscan": 13.15210334043044, "binding_energy_gs": 13.191356019155677, "distance": 3.617500000000007}


unique_id: 1106e303c19b0383c8ccdb327f2f03dd
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "Mn2Se4-47943bd9c080", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnSe2/Mn2Se4-47943bd9c080", "stoichiometry": "AB2", "monolayer_uid": "Mn2Se4-47943bd9c080", "number_of_layers": 1, "nspecies": 2, "layer_group_number": 15, "layer_group": "p2_1/m11", "space_group_number": 11, "space_group": "P2_1/m", "equivalent_atoms": "[0 1 1 0 4 4]", "has_inversion_symmetry": true, "magnetic": true, "ehull": 0.05271920974632022, "dynamically_stable": "Yes", "gap_pbe": 0.0, "gap_pbe_dir": 0.0, "gap_pbe_nosoc": 0.0, "gap_pbe_dir_nosoc": 0.0, "dipz": 0.0}


unique_id: 8253d4d479bb747737191da2610842c6
username: jensj
key_value_pairs:
  {"uid": "Mn2Se4-47943bd9c080-2--1_0_0_-1-0.5_0", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnSe2/Mn2Se4-47943bd9c080/Mn2Se4-2--1_0_0_-1-0.5_0", "stoichiometry": "AB2", "monolayer_uid": "Mn2Se4-47943bd9c080", "bilayer_uid": "Mn2Se4-47943bd9c080-2--1_0_0_-1-0.5_0", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 28, "layer_group": "pm2_1b", "space_group_number": 26, "space_group": "Pmc2_1", "equivalent_atoms": "[0 1 2 3 4 5 3 2 1 0 5 4]", "has_inversion_symmetry": false, "magnetic": true, "with_props": true, "slide_stability": "Unstable-Saddle", "binding_energy_zscan": 23.56448526542119, "binding_energy_gs": 23.63994012830493, "distance": 2.886750000000003}


unique_id: 67ced27cc9f6bd5b99f9a04601b0b7df
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "Mn2Se4-47943bd9c080-2--1_0_0_-1-0.5_0.02", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnSe2/Mn2Se4-47943bd9c080/Mn2Se4-2--1_0_0_-1-0.5_0.02", "stoichiometry": "AB2", "monolayer_uid": "Mn2Se4-47943bd9c080", "bilayer_uid": "Mn2Se4-47943bd9c080-2--1_0_0_-1-0.5_0.02", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 11, "layer_group": "pm11", "space_group_number": 6, "space_group": "Pm", "equivalent_atoms": "[ 0  1  2  3  4  5  6  7  8  9 10 11]", "has_inversion_symmetry": false, "magnetic": true, "gap_pbe": 0.0, "gap_pbe_dir": 0.0, "gap_pbe_nosoc": 0.0, "gap_pbe_dir_nosoc": 0.0, "dipz": 0.0, "interlayer_magnetic_exchange": -0.0019197897669016584, "interlayer_magnetic_state": "FM", "with_props": true, "slide_stability": "Stable", "binding_energy_zscan": 23.417449178010028, "binding_energy_gs": 23.645603749797658, "distance": 2.8842812500000043}


unique_id: 17e214de181d3d4e54eddca85f3f3ab9
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"uid": "Mn2Se4-47943bd9c080-2--1_0_0_-1--0.49_-0.06", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-main/tree-UJ/AB2/MnSe2/Mn2Se4-47943bd9c080/Mn2Se4-2--1_0_0_-1--0.49_-0.06", "stoichiometry": "AB2", "monolayer_uid": "Mn2Se4-47943bd9c080", "bilayer_uid": "Mn2Se4-47943bd9c080-2--1_0_0_-1--0.49_-0.06", "number_of_layers": 2, "nspecies": 2, "layer_group_number": 11, "layer_group": "pm11", "space_group_number": 6, "space_group": "Pm", "equivalent_atoms": "[ 0  1  2  3  4  5  6  7  8  9 10 11]", "has_inversion_symmetry": false, "magnetic": true, "gap_pbe": 0.0, "gap_pbe_dir": 0.0, "gap_pbe_nosoc": 0.0, "gap_pbe_dir_nosoc": 0.0, "dipz": -0.001, "interlayer_magnetic_exchange": -0.0024113747873997227, "interlayer_magnetic_state": "FM", "with_props": true, "slide_stability": "Stable", "binding_energy_zscan": 23.401152323746665, "binding_energy_gs": 23.63013947318631, "distance": 2.8793437500000056}


unique_id: 38bafcf8c98f4a1736521e9e8d9257bd
username: jensj
key_value_pairs:
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unique_id: 4411e11ce4d04a3895e8fdeb00ec08fe
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  {"uid": "Nb2Br4S4-e898d621cf1d-2-1_0_0_1--0.15_0.6", "folder": "/home/niflheim2/cmr/WIP/stacking/tree-mads/tree/AB2C2/NbBr2S2/Nb2Br4S4-e898d621cf1d/Br4Nb2S4-2-1_0_0_1--0.15_0.6", "stoichiometry": "AB2C2", "monolayer_uid": "Nb2Br4S4-e898d621cf1d", "bilayer_uid": "Nb2Br4S4-e898d621cf1d-2-1_0_0_1--0.15_0.6", "number_of_layers": 2, "nspecies": 3, "layer_group_number": 2, "layer_group": "p-1", "space_group_number": 2, "space_group": "P-1", "equivalent_atoms": "[0 1 2 3 4 5 6 7 8 9 2 3 0 1 5 4 7 6 9 8]", "has_inversion_symmetry": true, "magnetic": false, "icsd_id": 424413, "gap_pbe": 1.485, "gap_pbe_dir": 1.496, "gap_pbe_nosoc": 1.493, "gap_pbe_dir_nosoc": 1.504, "dipz": 0.0, "with_props": false, "slide_stability": "-", "binding_energy_zscan": 11.555104628672073, "binding_energy_gs": 11.549347235096127, "distance": 2.9743615540926314}


