# systems

unique_id: 6dbb2ad0c929d0ed9400873aece7eea5
username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Ru2Br6_4000458_0/tree/AB3/11/Ru2I6-AB3-11-d-e-0/Ru2I6-AB3-11-d-e-0_new_bulk/nm", "uid": "Ru2I6-86985ffc812a", "efermi": 4.503411900933434, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "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, "stoichiometry": "AB3", "spacegroup": "P6_3/mcm", "spgnum": 193, "pointgroup": "6/mmm", "crystal_type": "AB3-193-bg", "asr_id": "86985ffc812ae1401ea4f3617b107f41", "PBE_1D": "Ru2I6-6c77b9d21876", "PBED3_1D": "Ru2I6-cbfa02fa87fd", "Source": "Derived by element substitution", "derived_from": "Ru2Br6-ebe620008927", "s0_cal": 0.0, "s1_cal": 0.9, "s2_cal": 0.0, "s3_cal": 0.09716470500752517, "s01_cal": 0.0, "ehull": -0.003904791741124125, "hform": -0.003904791741124125, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 878d634e210493d6bca3011e0d3aacfc
username: jensj
key_value_pairs:
  {"folder": "shell/2elements/S12Sb8_85302_0/tree/A2B3/6/Sb2Te3-A2B3-6-a-b-0", "uid": "Sb2Te3-2e5a512ce66c", "stoichiometry": "A2B3", "spacegroup": "Pm", "spgnum": 6, "pointgroup": "m", "crystal_type": "A2B3-6-ab", "ehull": 0.2043898500940564, "hform": 0.07941703706273842, "thermodynamic_stability_level": 2, "PBED3_1D": "Sb2Te3-db7d9d2ae267", "PBED3_3D": "Sb8Te12-3332da54284a", "Source": "Derived by element substitution", "derived_from": "Sb2S3-0e99a3a1496f", "evac": 0.9585143342175244, "efermi": -3.4119630710435147, "gap": 0.4578639327979417, "vbm": -3.6408950374424855, "cbm": -3.183031104644544, "gap_dir": 0.5677883597664302, "gap_dir_nosoc": 0.753829739149233, "gap_nosoc": 0.6079446767876093, "workfunction": 4.370477405261039, "vbm_hse": -3.9041961073799762, "cbm_hse": -3.013458773822409, "gap_dir_hse": 1.066392444272073, "gap_hse": 0.8907373335575675, "magstate": "NM", "is_magnetic": false, "nspins": 1, "minhessianeig": -1.9150277557583333e-13, "dynamic_stability_phonons": "high", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "dynamic_stability_stiffness": "high", "c_11": 1.9905449633506876e-08, "asr_id": "2e5a512ce66ca84fa3402b2c3494dba1", "ndim": "1D", "xc": "PBE"}


unique_id: e0109d8807b361094e132e1da48c6552
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/S80_33693_0/tree/A/1/Se10-A-1-a-0/Se10-A-1-a-0_new_1D/nm", "uid": "Se10-e605e316c453", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "A", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "A-1-a", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "e605e316c45307e20efb69fca23ccdf6", "PBE_1D": "Se10-a0754acc9d76", "PBED3_3D": "Se80-99bb3f1a27e7", "Source": "Derived by element substitution", "derived_from": "Se10-a0754acc9d76", "ehull": 0.19830604068590318, "hform": 0.19830604068590318, "thermodynamic_stability_level": 3, "evac": 0.503337635844071, "efermi": -4.140472014210161, "gap": 1.878290746383045, "vbm": -5.079617387401683, "cbm": -3.201326641018638, "gap_dir": 1.878290746383045, "gap_dir_nosoc": 1.9040747218920107, "gap_nosoc": 1.9040747218920107, "workfunction": 4.643809650054232, "ndim": "1D", "xc": "PBE-D3"}


unique_id: d9a0ca2cc8ccf47e943b476408de280f
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/S80_33693_0/tree/A/1/Te10-A-1-a-0/Te10-A-1-a-0_new_bulk/nm", "uid": "Te80-c82f6f2bbae7", "magstate": "NM", "is_magnetic": false, "nspins": 1, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "A", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "A-3-abcde", "efermi": 4.662365714966068, "gap": 0.40710858563066754, "vbm": 4.458811422150735, "cbm": 4.865920007781402, "gap_dir": 0.46329084946546395, "gap_dir_nosoc": 0.6228362766225537, "gap_nosoc": 0.5670576415999768, "asr_id": "c82f6f2bbae7a061cd9dfbfe95cd069b", "PBE_1D": "Te10-d9863838c2db", "PBED3_1D": "Te10-3f42096bf657", "Source": "Derived by element substitution", "derived_from": "S80-543b01feccc9", "s0_cal": 0.026302086757667882, "s1_cal": 0.35, "s2_cal": 0.09683429403007604, "s3_cal": 0.4297155720010988, "s01_cal": 0.09063352830011569, "ehull": 0.10215135630118724, "hform": 0.10215135630118724, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 44b6836c21f75a35046cef857244e8f4
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Se3_7228524_0/tree/A/1/Te3-A-1-a-0", "uid": "Te3-291ade8c0fe4", "PBED3_1D": "Te3-291ade8c0fe4", "PBED3_3D": "Te3-5cc90ac75086", "Source": "Derived by element substitution", "derived_from": "Se3-29605b4497b6", "vbm_hse": -5.0210492053219244, "cbm_hse": -2.832584866573483, "gap_dir_hse": 2.219111604117953, "gap_hse": 2.1884643387484415, "stoichiometry": "A", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "A-1-a", "evac": 0.5806466754706039, "efermi": -3.8315689688787646, "gap": 1.4463840576917595, "vbm": -4.554760997724644, "cbm": -3.1083769400328847, "gap_dir": 1.4761436775911507, "gap_dir_nosoc": 1.7471091827896417, "gap_nosoc": 1.6957746166401706, "workfunction": 4.412215644349368, "magstate": "NM", "is_magnetic": false, "nspins": 1, "ehull": 0.15223595899959186, "hform": 0.15223595899959186, "thermodynamic_stability_level": 3, "minhessianeig": -2.0231198360368662e-15, "dynamic_stability_phonons": "high", "dynamic_stability_stiffness": "high", "c_11": 9.069721713465994e-09, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "asr_id": "291ade8c0fe47647d1abc3885f9e470f", "ndim": "1D", "xc": "PBE"}


unique_id: 37e38ef56ea54f1e4fef9c0f5d2f47d2
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Se8Si4_2107125_0/tree/AB2/10/Ge2S4-AB2-10-l-m-n-0/Ge2S4-AB2-10-l-m-n-0_new_1D/nm", "uid": "Ge2S4-1b2e8beeea57", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB2-10-lmn", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "1b2e8beeea5771f9c72e0c2945573ecd", "PBE_1D": "Ge2S4-96cbf97d342d", "PBED3_3D": "Ge4S8-062943ce5547", "Source": "Derived by element substitution", "derived_from": "Ge2S4-96cbf97d342d", "ehull": 0.12328292097682217, "hform": -0.224838476869366, "thermodynamic_stability_level": 3, "evac": 0.6554809147801473, "efermi": -4.493100436000986, "gap": 2.645611072501076, "vbm": -5.815905972251524, "cbm": -3.1702948997504476, "gap_dir": 2.805185533722901, "gap_dir_nosoc": 2.8051969433635597, "gap_nosoc": 2.645791436504595, "workfunction": 5.148581350781133, "ndim": "1D", "xc": "PBE-D3"}


unique_id: eee2a2f707ee7dc7988ee9bddd7313e6
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Se8Si4_2107125_0/tree/AB2/10/Ge2Se4-AB2-10-l-m-n-0/Ge2Se4-AB2-10-l-m-n-0_new_bulk/nm", "uid": "Ge4Se8-e2f29b0a8e5b", "magstate": "NM", "is_magnetic": false, "nspins": 1, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2", "spacegroup": "Ibam", "spgnum": 72, "pointgroup": "mmm", "crystal_type": "AB2-72-aj", "efermi": 3.1876354298961536, "gap": 0.7813806017593032, "vbm": 2.796945129016502, "cbm": 3.578325730775805, "gap_dir": 0.7813806017593032, "gap_dir_nosoc": 0.8618408440812706, "gap_nosoc": 0.8100085811606381, "asr_id": "e2f29b0a8e5bb4ec66e01c57bab0842a", "PBE_1D": "Ge2Se4-3c9b10763cbe", "PBED3_1D": "Ge2Se4-b6240a58f79c", "Source": "Derived by element substitution", "derived_from": "Si4Se8-faf30e423385", "s0_cal": 0.0, "s1_cal": 0.94, "s2_cal": 5.551115123125783e-16, "s3_cal": 0.06034476142807943, "s01_cal": 0.0, "ehull": 0.035451311861694534, "hform": -0.23158458947987626, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: a9555ae92d415ccf581ca334b580e330
username: jensj
key_value_pairs:
  {"folder": "shell/2elements/Se8Si4_2107125_0/tree/AB2/10/S4Si2-AB2-10-l-m-n-0", "uid": "Si2S4-7e27e2920ab0", "stoichiometry": "AB2", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB2-10-lmn", "PBED3_1D": "Si2S4-429e1e8ae284", "PBED3_3D": "Si4S8-1a849196e06a", "Source": "Derived by element substitution", "derived_from": "Si2Se4-e2dd98e37e21", "evac": 0.6398482431264292, "efermi": -4.0171758958267025, "gap": 3.337852631773117, "vbm": -5.686102211713261, "cbm": -2.348249579940144, "gap_dir": 3.7264274266893915, "gap_dir_nosoc": 3.72673175073022, "gap_nosoc": 3.3379157502045143, "workfunction": 4.6570241389531315, "vbm_hse": -6.422867044617952, "cbm_hse": -1.9068454597288857, "gap_dir_hse": 4.950655735541669, "gap_hse": 4.516021584889066, "ehull": -0.003439467598463919, "hform": -0.6738511335461433, "thermodynamic_stability_level": 3, "minhessianeig": -0.028420270129539463, "dynamic_stability_phonons": "low", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "asr_id": "7e27e2920ab0386bf1ad603fbbb22a72", "dynamic_stability_stiffness": "high", "c_11": 3.363652701820802e-08, "magstate": "NM", "is_magnetic": false, "nspins": 1, "ndim": "1D", "xc": "PBE"}


unique_id: c1e7bce01951ccad7c6bfc841b8e5a35
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Se8Si4_2107125_0/tree/AB2/10/Si2Te4-AB2-10-l-m-n-0/Si2Te4-AB2-10-l-m-n-0_new_1D/nm", "uid": "Si2Te4-e65eee414adc", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB2-10-lmn", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "e65eee414adcc7ab93a2584750f5f009", "PBE_1D": "Si2Te4-debf429c8262", "PBED3_3D": "Si4Te8-fc3358f09bde", "Source": "Derived by element substitution", "derived_from": "Si2Te4-debf429c8262", "ehull": 0.18988275265220383, "hform": 0.15340808985203816, "thermodynamic_stability_level": 3, "evac": 0.7855277233369469, "efermi": -3.6681793511077503, "gap": 1.453902411011271, "vbm": -4.395130556613386, "cbm": -2.9412281456021145, "gap_dir": 1.650566460017696, "gap_dir_nosoc": 1.650439770503874, "gap_nosoc": 1.4300853571696366, "workfunction": 4.453707074444697, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 8f20e40414934b13304a04b04c770655
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Sn4S4_651004_0/tree/AB/6/SnSe-AB-6-a-b-0/SnSe-AB-6-a-b-0_new_bulk/nm", "uid": "Se4Sn4-40043feafe98", "magstate": "NM", "is_magnetic": false, "nspins": 1, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB", "spacegroup": "Cmcm", "spgnum": 63, "pointgroup": "mmm", "crystal_type": "AB-63-c", "efermi": 3.9707019856332746, "gap": 0.48980970712052363, "vbm": 3.7257971320730126, "cbm": 4.215606839193536, "gap_dir": 0.724674624293554, "gap_dir_nosoc": 0.8333816810488597, "gap_nosoc": 0.5102054577437252, "asr_id": "40043feafe98d73ae76f8d0a1efc22a9", "PBE_1D": "SeSn-b22216d0849d", "PBED3_1D": "SeSn-477403404ed1", "Source": "Derived by element substitution", "derived_from": "S4Sn4-091223b47b9d", "s0_cal": 0.14486724888856406, "s1_cal": 0.49, "s2_cal": 0.26892203000778525, "s3_cal": 0.10101252347160239, "s01_cal": 8.912315330178444e-14, "ehull": 0.1118925327282918, "hform": -0.34649196556179085, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: cd173ce8f59be43e30081c09bf786d71
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Sn6Br12_429133_0/tree/AB2/6/SnCl2-AB2-6-a-b-0", "uid": "SnCl2-bb1cf4bdc58a", "vbm_hse": -7.106207428339083, "cbm_hse": -2.9114209742174966, "gap_dir_hse": 4.350506302112938, "gap_hse": 4.194786454121586, "stoichiometry": "AB2", "spacegroup": "Pm", "spgnum": 6, "pointgroup": "m", "crystal_type": "AB2-6-ab", "magstate": "NM", "is_magnetic": false, "nspins": 1, "ehull": 0.14154403118860703, "hform": -0.870401003879199, "thermodynamic_stability_level": 3, "minhessianeig": -4.87017381696553e-13, "dynamic_stability_phonons": "high", "dynamic_stability_stiffness": "high", "c_11": 3.945759561882953e-09, "evac": 0.5279035958458211, "efermi": -4.821935583296702, "gap": 3.240279761461828, "vbm": -6.442075464027616, "cbm": -3.2017957025657884, "gap_dir": 3.381000167755227, "gap_dir_nosoc": 3.404530288172619, "gap_nosoc": 3.270956801914753, "workfunction": 5.349839179142523, "PBED3_1D": "SnCl2-63465a251b8a", "PBED3_3D": "Sn6Cl12-67f725a39b05", "Source": "Derived by element substitution", "derived_from": "SnBr2-d486b9d0780c", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "asr_id": "bb1cf4bdc58af182c739c98e66e0e032", "ndim": "1D", "xc": "PBE"}


unique_id: 5d035ea7f334543ceb0f83cd0adca72c
username: jensj
key_value_pairs:
  {"folder": "shell/2elements/Sn6Br12_429133_0/tree/AB2/6/SnI2-AB2-6-a-b-0/SnI2-AB2-6-a-b-0_new_1D/nm", "uid": "SnI2-19bfd7988dec", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2", "spacegroup": "Pm", "spgnum": 6, "pointgroup": "m", "crystal_type": "AB2-6-ab", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "19bfd7988decf1d8f02e8727b32e6dba", "PBE_1D": "SnI2-fc2d1ce9be6f", "PBED3_3D": "Sn6I12-092c3d5db9be", "Source": "Derived by element substitution", "derived_from": "SnI2-fc2d1ce9be6f", "ehull": 0.3084957419982167, "hform": -0.2114282408432535, "thermodynamic_stability_level": 2, "evac": 0.6899401662263565, "efermi": -3.9614607273146456, "gap": 1.9146702793177752, "vbm": -4.918795866973533, "cbm": -3.004125587655758, "gap_dir": 1.9146702793177752, "gap_dir_nosoc": 2.1212425621619593, "gap_nosoc": 2.1212425621619593, "workfunction": 4.651400893541002, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 6ec00db39712f8321865cb5374bdfdb5
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Sn8S12_9011236_0/tree/A2B3/11/Sn4Se6-A2B3-11-e-0/Sn4Se6-A2B3-11-e-0_new_bulk/nm", "uid": "Sn8Se12-caa28ebc1fdf", "magstate": "NM", "is_magnetic": false, "nspins": 1, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "A2B3", "spacegroup": "Pnma", "spgnum": 62, "pointgroup": "mmm", "crystal_type": "A2B3-62-c", "efermi": 5.410518968856856, "gap": 0.15323019867943, "vbm": 5.333903869517141, "cbm": 5.487134068196571, "gap_dir": 0.3910178953122889, "gap_dir_nosoc": 0.40545175131341615, "gap_nosoc": 0.16590227948304115, "asr_id": "caa28ebc1fdf20afb6e4d36eaebf763d", "PBE_1D": "Sn4Se6-72232badc620", "PBED3_1D": "Sn4Se6-66275da1117e", "Source": "Derived by element substitution", "derived_from": "Sn8S12-5d44b0e1c293", "s0_cal": 0.13503288994203022, "s1_cal": 0.54, "s2_cal": 0.0, "s3_cal": 0.25065619791652416, "s01_cal": 0.07759958852240728, "ehull": 0.004511082566227731, "hform": -0.3982912784307466, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: be44270667f6ed3ca77d90d9045280f2
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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calculator: dftd3
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calculator: dftd3
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calculator: gpaw
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calculator: dftd3
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calculator: dftd3
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unique_id: e5569da117540a805307d2930a9dabd5
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: 778112aa96c8a3c99f5aadac10375f80
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calculator: dftd3
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unique_id: 2451317bf87647855b4940136b8a0e5b
username: jensj
calculator: gpaw
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unique_id: d49b453c39c378203ad57e54d39de93b
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calculator: dftd3
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calculator: dftd3
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username: jensj
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unique_id: 6bcdabe00a513a9053d56457c26b9094
username: jensj
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unique_id: 4f8d1c3a950ff2e9e48cc79a8f1248c5
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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unique_id: ef3a87eb89e5c0ef4e5a6cc4625a7d23
username: jensj
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unique_id: c3b1e8bae3526dfedd5a3072bf2b1012
username: jensj
key_value_pairs:
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username: jensj
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unique_id: bd7aabb0ecfb83c5cd1515695f7fc66c
username: jensj
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unique_id: 8252e726ff52364481504fe3b7389f4e
username: jensj
key_value_pairs:
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