# systems

unique_id: 2a9619872514316e9ba7294f20059831
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Nb4ClTe12-AB4C12-3-d-e-0/Nb4ClTe12-AB4C12-3-d-e-0_new_1D/nm", "uid": "ClNb4Te12-c9251507a381", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB12C4", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "AB4C12-3-de", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "c9251507a381700c9a76cc35fbb20019", "PBE_1D": "ClNb4Te12-672265050d66", "PBED3_3D": "Cl4Nb16Te48-f96bc41157ad", "Source": "Derived by element substitution", "derived_from": "ClNb4Te12-672265050d66", "ehull": 0.3733778804720837, "hform": -0.019581651304208362, "thermodynamic_stability_level": 2, "evac": 1.741283920900619, "efermi": -2.793270612218902, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.534554533119521, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 6cf152cbd9cf944668c0e16c6b9bfb8d
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Nb4IS12-AB4C12-3-d-e-0/Nb4IS12-AB4C12-3-d-e-0_new_bulk/nm", "uid": "I4Nb16S48-9f75a6788de3", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB12C4", "spacegroup": "C2/c", "spgnum": 15, "pointgroup": "2/m", "crystal_type": "AB4C12-15-ef", "efermi": 5.579794044700581, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "9f75a6788de380be49f3780f7788980e", "PBE_1D": "INb4S12-249d4f84150b", "PBED3_1D": "INb4S12-705dd9d22ef9", "Source": "Derived by element substitution", "derived_from": "I4Nb16Te48-5431ad0f605f", "s0_cal": 0.0, "s1_cal": 0.94, "s2_cal": 0.007557543379719034, "s3_cal": 0.05423741171643548, "s01_cal": 0.0, "ehull": 0.2796803336817163, "hform": -0.49126615547833596, "thermodynamic_stability_level": 2, "ndim": "3D", "xc": "PBE-D3"}


unique_id: ea902a8f983726f9eb99202ab1547ea8
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Ta4BrS12-AB4C12-3-d-e-0", "uid": "BrTa4S12-8846eabcfc82", "stoichiometry": "AB12C4", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "AB4C12-3-de", "minhessianeig": -0.004342399952049026, "dynamic_stability_phonons": "high", "PBED3_1D": "BrTa4S12-f3bdf040ce71", "PBED3_3D": "Br4Ta16S48-8537bef47ff8", "Source": "Derived by element substitution", "derived_from": "INb4Te12-183762873583", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "dynamic_stability_stiffness": "high", "c_11": 2.333674758757135e-08, "asr_id": "8846eabcfc82c5f2070910aab1c68209", "evac": 1.3429797943249575, "efermi": -3.1919720048826576, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.534951799207615, "gap_dir_hse": 0.0, "gap_hse": 0.0, "ehull": 0.2855170153722074, "hform": -0.5386126404970488, "thermodynamic_stability_level": 2, "ndim": "1D", "xc": "PBE"}


unique_id: 4b2283490e97615066d55a10a56c3775
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Ta4BrSe12-AB4C12-3-d-e-0/Ta4BrSe12-AB4C12-3-d-e-0_new_1D/nm", "uid": "BrTa4Se12-6a1d779f7431", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB12C4", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "AB4C12-3-de", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "6a1d779f7431f79c72ce7ea3290353a8", "PBE_1D": "BrTa4Se12-631ef159ad8f", "PBED3_3D": "Br4Ta16Se48-d8006b5673ff", "Source": "Derived by element substitution", "derived_from": "BrTa4Se12-631ef159ad8f", "ehull": 0.3626324879389424, "hform": -0.26806466933404116, "thermodynamic_stability_level": 2, "evac": 1.5180947500871993, "efermi": -2.978458270300389, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.496553020387588, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 367d241cda4a9a1b8ad4eeb85fca809f
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Ta4BrTe12-AB4C12-3-d-e-0/Ta4BrTe12-AB4C12-3-d-e-0_new_bulk/nm", "uid": "Br4Ta16Te48-6340d6926db1", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB12C4", "spacegroup": "C2/c", "spgnum": 15, "pointgroup": "2/m", "crystal_type": "AB4C12-15-ef", "efermi": 6.883853049551654, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "6340d6926db1ad60e141d758e9482a8d", "PBE_1D": "BrTa4Te12-06eb4f8c8c6f", "PBED3_1D": "BrTa4Te12-570ede4795c7", "Source": "Derived by element substitution", "derived_from": "I4Nb16Te48-5431ad0f605f", "s0_cal": 0.0006204203418279828, "s1_cal": 0.58, "s2_cal": 0.08180350607933407, "s3_cal": 0.34167908698875604, "s01_cal": 4.1036835388141846e-14, "ehull": 0.20768609214522832, "hform": -0.09285253162523625, "thermodynamic_stability_level": 2, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 5dcf5137a0e75ef818ad61e609393caf
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Ta4ClSe12-AB4C12-3-d-e-0", "uid": "ClTa4Se12-3b93ce3b9247", "stoichiometry": "AB12C4", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "AB4C12-3-de", "minhessianeig": -1.6213645548486069, "dynamic_stability_phonons": "low", "PBED3_1D": "ClTa4Se12-769fcb8dded5", "PBED3_3D": "Cl4Ta16Se48-01e524a4ce15", "Source": "Derived by element substitution", "derived_from": "INb4Te12-183762873583", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "evac": 1.5072886640432372, "efermi": -3.10686455484193, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.614153218885168, "dynamic_stability_stiffness": "high", "c_11": 4.0616893625505954e-08, "gap_dir_hse": 0.0, "gap_hse": 0.0, "asr_id": "3b93ce3b9247e1f788292bca69fde7c6", "ehull": 0.2397007252723961, "hform": -0.4599860311217859, "thermodynamic_stability_level": 2, "ndim": "1D", "xc": "PBE"}


unique_id: f023c70ae370db5707f9b6126321c063
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Ta4ClTe12-AB4C12-3-d-e-0/Ta4ClTe12-AB4C12-3-d-e-0_new_1D/nm", "uid": "ClTa4Te12-6a5c941b7022", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB12C4", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "AB4C12-3-de", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "6a5c941b7022ef7cb76fc8c785dc2154", "PBE_1D": "ClTa4Te12-e4b7f8c1c5fb", "PBED3_3D": "Cl4Ta16Te48-3391d9bb9174", "Source": "Derived by element substitution", "derived_from": "ClTa4Te12-e4b7f8c1c5fb", "ehull": 0.36204112053666404, "hform": 0.03262120721782099, "thermodynamic_stability_level": 2, "evac": 1.677662091087206, "efermi": -2.918777268347072, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.596439359434278, "ndim": "1D", "xc": "PBE-D3"}


unique_id: ef23e1d35479947852bca1aa67a34b23
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Ta4IS12-AB4C12-3-d-e-0/Ta4IS12-AB4C12-3-d-e-0_new_bulk/nm", "uid": "I4Ta16S48-f3ce2499b8e9", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB12C4", "spacegroup": "C2/c", "spgnum": 15, "pointgroup": "2/m", "crystal_type": "AB4C12-15-ef", "efermi": 5.5925100507932495, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "f3ce2499b8e92dbb1a11905d1446c00b", "PBE_1D": "ITa4S12-ecdd0b0fd7fc", "PBED3_1D": "ITa4S12-9058726e142e", "Source": "Derived by element substitution", "derived_from": "I4Nb16Te48-5431ad0f605f", "s0_cal": 0.0, "s1_cal": 0.93, "s2_cal": 0.010137119953903206, "s3_cal": 0.05603274479924125, "s01_cal": 0.0, "ehull": 0.33339702098943125, "hform": -0.44034088945859984, "thermodynamic_stability_level": 2, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 7e32d7fc786051433e0439abdcc1fbb5
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb16I4Te48_72918_0/tree/AB4C12/3/Ta4ITe12-AB4C12-3-d-e-0", "uid": "ITa4Te12-611ba575472c", "stoichiometry": "AB12C4", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "AB4C12-3-de", "minhessianeig": -0.85066742160046, "dynamic_stability_phonons": "low", "PBED3_1D": "ITa4Te12-21f9b61101db", "PBED3_3D": "I4Ta16Te48-2ff554c37170", "Source": "Derived by element substitution", "derived_from": "INb4Te12-183762873583", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "magstate": "NM", "is_magnetic": false, "nspins": 1, "evac": 1.7309682876648596, "efermi": -2.6142172701982327, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.3451855578630925, "dynamic_stability_stiffness": "high", "c_11": 3.8061563123325896e-08, "gap_dir_hse": 0.0, "gap_hse": 0.0, "asr_id": "611ba575472ce9fe355ea29f20b0f066", "ehull": 0.22284504406477618, "hform": -0.09691459452243541, "thermodynamic_stability_level": 2, "ndim": "1D", "xc": "PBE"}


unique_id: 1b9c96799e914cb450893b1bb1bcee16
username: jensj
key_value_pairs:
  {"folder": "shell/3elements/Nb2F20Sb2_4031238_0/tree/ABC10/1/NbH10Sb-ABC10-1-a-0/NbH10Sb-ABC10-1-a-0_new_1D/nm", "uid": "NbSbH10-9d4de3a9df1c", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "ABC10", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "ABC10-1-a", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "9d4de3a9df1c33b79046ff290cd795e7", "PBE_1D": "NbSbH10-b4f25c1e1b75", "PBED3_3D": "Nb2Sb2H20-429761b54f31", "Source": "Derived by element substitution", "derived_from": "NbSbH10-b4f25c1e1b75", "ehull": 0.3694636517121688, "hform": 0.3016425205826992, "thermodynamic_stability_level": 1, "evac": 0.5572237854634328, "efermi": -3.3972887659937228, "gap": 1.3439834553259606, "vbm": -4.069280493656703, "cbm": -2.7252970383307424, "gap_dir": 1.6358566593368682, "gap_dir_nosoc": 1.6400760876948612, "gap_nosoc": 1.3466585637965847, "workfunction": 3.9545125514571557, "ndim": "1D", "xc": "PBE-D3"}


unique_id: aa917f7c717d6fd9c318ba18f49bc0b2
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Nb2F20Sb2_4031238_0/tree/ABC10/1/TaF10Sb-ABC10-1-a-0/TaF10Sb-ABC10-1-a-0_new_bulk/nm", "uid": "Sb2Ta2F20-1e0c0f3619a8", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "ABC10", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "ABC10-2-i", "efermi": 0.9735238264936125, "gap": 4.879082154354705, "vbm": -1.4660172506837401, "cbm": 3.413064903670965, "gap_dir": 4.879082154354705, "gap_dir_nosoc": 4.883858464774816, "gap_nosoc": 4.883858464774816, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "1e0c0f3619a8c25cc00cdcc3f6ac1c7f", "PBE_1D": "SbTaF10-d9f0b0a19bcc", "PBED3_1D": "SbTaF10-721f60e3796e", "Source": "Derived by element substitution", "derived_from": "Nb2Sb2F20-d3a7cbe61220", "s0_cal": 0.0371714448716384, "s1_cal": 0.85, "s2_cal": 0.05292395979108777, "s3_cal": 0.06384444688906066, "s01_cal": 1.1162598623215558e-13, "ehull": -0.0052578779597771685, "hform": -2.682030077367108, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 84cd0d0e904d9f222cf14d3c15f977d4
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Os4F12O8_4332767_0/tree/AB2C3/1/Os2H6O4-AB2C3-1-a-0", "uid": "Os2O4H6-970b538af29b", "magstate": "NM", "is_magnetic": false, "nspins": 1, "stoichiometry": "AB2C3", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "AB2C3-1-a", "minhessianeig": -0.009658569549671077, "dynamic_stability_phonons": "high", "ehull": 0.6206461206014275, "hform": -0.32162034812696544, "thermodynamic_stability_level": 2, "PBED3_1D": "Os2O4H6-24e3c90f483d", "PBED3_3D": "Os4O8H12-606e3b46f313", "Source": "Derived by element substitution", "derived_from": "Os2O4F6-1f248a346988", "asr_id": "970b538af29be0a1ec1dc81897f087b3", "vbm_hse": -6.842879045763726, "cbm_hse": -3.6884987976505204, "gap_dir_hse": 3.155068584476241, "gap_hse": 3.1543802481132057, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "evac": 0.5391975876725116, "efermi": -5.009337153172248, "gap": 1.5131275863952016, "vbm": -5.7659009463698485, "cbm": -4.252773359974647, "gap_dir": 1.514289077526529, "gap_dir_nosoc": 1.497474370194162, "gap_nosoc": 1.497474370194162, "workfunction": 5.548534740844759, "dynamic_stability_stiffness": "high", "c_11": 9.929656990415187e-10, "ndim": "1D", "xc": "PBE"}


unique_id: 24b2269bb2b4adfa613cb5de57cb1526
username: jensj
key_value_pairs:
  {"folder": "shell/3elements/Os4F16O4_417246_0/tree/ABC4/1/Os2H8O2-ABC4-1-a-0/Os2H8O2-ABC4-1-a-0_new_1D/nm", "uid": "O2Os2H8-26a75c9b5b64", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "ABC4", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "ABC4-1-a", "magstate": "NM", "is_magnetic": false, "nspins": 2, "asr_id": "26a75c9b5b64664c9bd6e5ab43702da5", "PBE_1D": "O2Os2H8-1a5b134b430d", "PBED3_3D": "O4Os4H16-72abb030a69e", "Source": "Derived by element substitution", "derived_from": "O2Os2H8-1a5b134b430d", "ehull": 0.7190660283724821, "hform": 0.20237265707311516, "thermodynamic_stability_level": 1, "evac": 0.483313415359006, "efermi": -4.732522865503196, "gap": 2.4413614367500958, "vbm": -5.953203583878244, "cbm": -3.511842147128148, "gap_dir": 2.4460532795803247, "gap_dir_nosoc": 2.421432791205109, "gap_nosoc": 2.4029592833392024, "workfunction": 5.215836280862201, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 5c52eeb19f588d3edde7cb3b49c76854
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/3elements/Os4F8O12_73732_0/tree/AB2C3/4/Os2H4O6-AB2C3-4-a-0/Os2H4O6-AB2C3-4-a-0_new_bulk/nm", "uid": "Os4H8O12-af2f77d91439", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2C3", "spacegroup": "P2_1/c", "spgnum": 14, "pointgroup": "2/m", "crystal_type": "AB2C3-14-e", "efermi": 2.2236338138873712, "gap": 1.4775530256557834, "vbm": 1.4848573010594797, "cbm": 2.962410326715263, "gap_dir": 1.4918454862751946, "gap_dir_nosoc": 1.4833439859508832, "gap_nosoc": 1.478752810144903, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "af2f77d914398636bafd6609800e4ea0", "PBE_1D": "Os2H4O6-8b5166d12fc9", "PBED3_1D": "Os2H4O6-25d4d0a3553f", "Source": "Derived by element substitution", "derived_from": "Os4F8O12-44f864ee1d24", "s0_cal": 0.8838006940313547, "s1_cal": 0.04, "s2_cal": 2.3314683517128287e-14, "s3_cal": 0.0769454769407023, "s01_cal": 3.574918139293004e-14, "ehull": 0.3566217994640931, "hform": -0.5905573859254503, "thermodynamic_stability_level": 2, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 6b592879546d1360c99a2ff2e4f3056b
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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unique_id: abe2df6289fa4239a2d68ee15f4e04b7
username: jensj
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unique_id: e115f71d1db4bdb52c735b5324ad635d
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unique_id: 38e52ee5c2b2e5c1360f8fcff8f13e54
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: 9aa4bfa2e153c9c827a1f611ca411884
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calculator: gpaw
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unique_id: e500196a7d0d85766324f09d3cba3979
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unique_id: 4d37ded03741710db2cd0211ccd0fcc3
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unique_id: 9a5198e1e88d503e3b7b206eb4e588c8
username: jensj
calculator: gpaw
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unique_id: 63bbcff14aa391730706168480b8fcd0
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unique_id: 59064fa8c86db79c5703340f94849225
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calculator: gpaw
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calculator: gpaw
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unique_id: 37479525a409210bb141b955c0593c6c
username: jensj
calculator: dftd3
calculator_parameters: {}
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unique_id: ea680e3f804a33d9413d6728e45bc479
username: jensj
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unique_id: 737d1f8eff1fa35a0f1dbff501bc16e1
username: jensj
key_value_pairs:
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unique_id: ec5f9ea5fb4a12c39dc999a7e7babc7a
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: ab00d5e8115151793b042c89a8aa65c1
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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