# systems

unique_id: 4a390178cc1bef11f46a55783705c19e
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Ir6I18Te36_423670_0/Ir6I18Te36_423670_0_new_1D/nm", "uid": "Ir2I6Te12-027000f368fd", "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, "asr_id": "027000f368fdfe56c19659daed5988c7", "stoichiometry": "AB3C6", "spacegroup": "P2/c", "spgnum": 13, "pointgroup": "2/m", "crystal_type": "AB3C6-13-fg", "PBE_1D": "Ir2I6Te12-eee5a88437b0", "PBED3_3D": "Ir6I18Te36-2376c2103b2c", "Source": "ICSD", "derived_from": 423670, "ehull": 0.13578327568277732, "hform": -0.03470575120822943, "thermodynamic_stability_level": 3, "evac": 1.2679957456089568, "efermi": -3.8457960187385947, "gap": 1.1205696951306319, "vbm": -4.406080866303911, "cbm": -3.2855111711732787, "gap_dir": 1.1205696951306319, "gap_dir_nosoc": 1.5367162220658024, "gap_nosoc": 1.5367162220658024, "workfunction": 5.1137917643475514, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 4250a2758dcadaef40e9eae4c97adda9
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Li4F28Sb8_428176_0/Li4F28Sb8_428176_0_new_bulk/nm", "uid": "Li4Sb8F28-fccd167678ab", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2C7", "spacegroup": "Pnma", "spgnum": 62, "pointgroup": "mmm", "crystal_type": "AB2C7-62-cd", "efermi": 3.476267578723051, "gap": 4.5148089612749445, "vbm": 1.2188630980855784, "cbm": 5.733672059360523, "gap_dir": 4.571123334406778, "gap_dir_nosoc": 4.630003218805124, "gap_nosoc": 4.573403489846262, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "fccd167678abc4486f12c4bc7fd73bcd", "PBE_1D": "Li2Sb4F14-86e240fd18b3", "PBED3_1D": "Li2Sb4F14-8f0e323a7f7e", "Source": "ICSD", "derived_from": 428176, "s0_exp": 0.19636062168325907, "s1_exp": 0.4, "s2_exp": 0.2775440322007676, "s3_exp": 0.12917235663518967, "s01_exp": 2.858824288409778e-15, "s0_cal": 0.14346452021865252, "s1_cal": 0.43, "s2_cal": 0.23833154050577154, "s3_cal": 0.16465133262206966, "s01_cal": 0.022003866572670477, "ehull": 0.0014543748639526122, "hform": -2.462070799947682, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 63ba93e892afa5e8b0fea919c8017de0
username: jensj
key_value_pairs:
  {"folder": "core/3elements/ICSD/Mn4S16Sb8_411178_0/fm", "uid": "MnSb2S4-08a485378e30", "ehull": 0.11494323498215048, "hform": -0.2423099801779754, "thermodynamic_stability_level": 3, "minhessianeig": -1.8460178191749713e-13, "dynamic_stability_phonons": "high", "evac": 1.0486017900361206, "efermi": -2.8239034502007594, "gap": 0.30990807440317525, "vbm": -2.978857487402347, "cbm": -2.6689494129991718, "gap_dir": 0.30990807440317525, "gap_dir_nosoc": 0.3261750823244891, "gap_nosoc": 0.3261750823244891, "workfunction": 3.87250524023688, "PBED3_1D": "MnSb2S4-4c7c39e8fa9b", "PBED3_3D": "Mn4Sb8S16-9720baebf1b2", "Source": "ICSD", "derived_from": 411178, "asr_id": "08a485378e30a5abfd8a6232e674e255", "magstate": "FM", "is_magnetic": true, "nspins": 2, "stoichiometry": "AB2C4", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB2C4-10-emn", "spin_axis": "y", "E_x": -1244.6505349656227, "E_y": -1244.650969455061, "E_z": -1244.6505004860546, "dE_zx": 3.4479568057577126e-05, "dE_zy": 0.000468969006305997, "vbm_hse": -3.853279220060001, "cbm_hse": -2.3806857496844396, "gap_dir_hse": 1.4725934703755614, "gap_hse": 1.4725934703755614, "ndim": "1D", "xc": "PBE"}


unique_id: 47dbbd59b4ab6981b94083ca638fe5d3
username: jensj
key_value_pairs:
  {"folder": "core/3elements/ICSD/Nb16I4Te48_72918_0/Nb16I4Te48_72918_0_new_1D/nm", "uid": "INb4Te12-3fd0b09b5df0", "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, "efermi": -2.772884435807649, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.2926652349629504, "gap_nosoc": 0.23570103574384138, "asr_id": "3fd0b09b5df05f1d129ee1ab1d24262f", "stoichiometry": "AB12C4", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "AB4C12-3-de", "PBE_1D": "INb4Te12-183762873583", "PBED3_3D": "I4Nb16Te48-5431ad0f605f", "Source": "ICSD", "derived_from": 72918, "ehull": 0.3447585347895116, "hform": 0.01410170309442131, "thermodynamic_stability_level": 2, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 5abad29337253ae48f738fcf2ff2764b
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Nb4Br12O4_418089_0/Nb4Br12O4_418089_0_new_bulk/nm", "uid": "Nb4O4Br12-833c1cbbc1ac", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "ABC3", "spacegroup": "P-42_1m", "spgnum": 113, "pointgroup": "-42m", "crystal_type": "ABC3-113-ef", "efermi": 2.1739969151048766, "gap": 1.9241048095862736, "vbm": 1.2119445103117397, "cbm": 3.1360493198980133, "gap_dir": 1.924104809586274, "gap_dir_nosoc": 1.9843063094904498, "gap_nosoc": 1.9843063094904498, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "833c1cbbc1ac1226950be3827a4fb33b", "PBE_1D": "Nb2O2Br6-166086ba0249", "PBED3_1D": "Nb2O2Br6-c23babc68e62", "Source": "ICSD", "derived_from": 418089, "s0_exp": 0.0, "s1_exp": 0.94, "s2_exp": 0.0, "s3_exp": 0.06326831122199816, "s01_exp": 0.0, "s0_cal": 0.0, "s1_cal": 0.94, "s2_cal": 3.885780586188048e-15, "s3_cal": 0.059314592108790865, "s01_cal": 0.0, "ehull": 0.0, "hform": -1.4037312096050634, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 11574a0c6ee5b9d140e6a727817d7872
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Nb4Br12Se4_75362_0/nm", "uid": "Nb4Se4Br12-c74e508d21c5", "minhessianeig": -2.5211378592862814e-15, "dynamic_stability_phonons": "high", "PBED3_1D": "Nb4Se4Br12-a1bd54924aee", "PBED3_3D": "Nb4Se4Br12-619681bd4cf0", "Source": "ICSD", "derived_from": 75362, "evac": 0.8340511349277082, "efermi": -4.291512063240362, "gap": 0.9431705358893758, "vbm": -4.76309733118505, "cbm": -3.8199267952956744, "gap_dir": 0.9431705358893758, "gap_dir_nosoc": 0.9430492031011677, "gap_nosoc": 0.9430492031011677, "workfunction": 5.12556319816807, "magstate": "NM", "is_magnetic": false, "nspins": 1, "ehull": -0.0017793932064300577, "hform": -0.8858837441650735, "thermodynamic_stability_level": 3, "stoichiometry": "ABC3", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "ABC3-2-i", "asr_id": "c74e508d21c5f1917096ebea7b94d880", "vbm_hse": -5.135977105688906, "cbm_hse": -3.1394962650435176, "gap_dir_hse": 1.9964808406453884, "gap_hse": 1.9964808406453884, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "ndim": "1D", "xc": "PBE"}


unique_id: f67fe12a50f9775e4364ea6eec319c4e
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Nb4I12O4_418088_0/Nb4I12O4_418088_0_new_1D/nm", "uid": "Nb2O2I6-490f8a129ae4", "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, "efermi": -4.001899725782629, "gap": 0.8245382242795731, "vbm": -4.414168837922416, "cbm": -3.589630613642843, "gap_dir": 0.8245382242795731, "gap_dir_nosoc": 0.9142851943033108, "gap_nosoc": 0.9142851943033108, "asr_id": "490f8a129ae47ab8aa3bd3cbc8663265", "stoichiometry": "ABC3", "spacegroup": "P2", "spgnum": 3, "pointgroup": 2, "crystal_type": "ABC3-3-e", "PBE_1D": "Nb2O2I6-1286d3aae9c8", "PBED3_3D": "Nb4O4I12-505507abf828", "Source": "ICSD", "derived_from": 418088, "ehull": 0.09882441803549114, "hform": -0.9710952041248, "thermodynamic_stability_level": 3, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 6088e9c995ec25c8de8bc3f59d385378
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Nb4I12Te4_35377_0/Nb4I12Te4_35377_0_new_bulk/nm", "uid": "Nb4Te4I12-d91fad8f54c6", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "ABC3", "spacegroup": "P2/c", "spgnum": 13, "pointgroup": "2/m", "crystal_type": "ABC3-13-g", "efermi": 4.645587212899768, "gap": 0.37520231049484654, "vbm": 4.457986057652345, "cbm": 4.833188368147192, "gap_dir": 0.4286850087611853, "gap_dir_nosoc": 0.4687318538276033, "gap_nosoc": 0.41625606599859477, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "d91fad8f54c6d558b3f76633afd42540", "PBE_1D": "Nb4Te4I12-23e84dbc4f39", "PBED3_1D": "Nb4Te4I12-daa7bc567cfa", "Source": "ICSD", "derived_from": 35377, "s0_exp": 0.0, "s1_exp": 0.8, "s2_exp": 0.085854288752789, "s3_exp": 0.1144639876947059, "s01_exp": 0.0, "s0_cal": 0.0, "s1_cal": 0.78, "s2_cal": 0.10736349895031438, "s3_cal": 0.11205170314811452, "s01_cal": 0.0, "ehull": 0.0, "hform": -0.42912330399591525, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: a927c46efc90bf393f85f84ae3c1a296
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Nb8I24Se8_410743_0/nm", "uid": "Nb4Se4I12-65163ebcef31", "ehull": 0.007606960796556539, "hform": -0.5529931580971101, "thermodynamic_stability_level": 3, "minhessianeig": -8.380825931373949e-16, "dynamic_stability_phonons": "high", "PBED3_1D": "Nb4Se4I12-8784999c10ab", "PBED3_3D": "Nb8Se8I24-5be11d6148a4", "Source": "ICSD", "derived_from": 410743, "evac": 0.9642365135121439, "efermi": -4.033416987993427, "gap": 0.7973515847372372, "vbm": -4.432092780362046, "cbm": -3.634741195624809, "gap_dir": 0.8014998755717437, "gap_dir_nosoc": 0.8469986917088841, "gap_nosoc": 0.8425284806360178, "workfunction": 4.997653501505571, "magstate": "NM", "is_magnetic": false, "nspins": 1, "stoichiometry": "ABC3", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "ABC3-2-i", "asr_id": "65163ebcef3122264113c99bf1618d53", "vbm_hse": -4.827271454610494, "cbm_hse": -3.043166602679572, "gap_dir_hse": 1.786840668013824, "gap_hse": 1.784104851930922, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "ndim": "1D", "xc": "PBE"}


unique_id: db6dbb4ee3f2d15950f648d3f0a898ac
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: a5b48ce0ca53cd97c58611a4b5e4c2f9
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Os4F8O12_73732_0/Os4F8O12_73732_0_new_bulk/nm", "uid": "Os4F8O12-44f864ee1d24", "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": 1.3394123893236685, "gap": 2.372757780144683, "vbm": 0.153033499251327, "cbm": 2.52579127939601, "gap_dir": 2.432200808488628, "gap_dir_nosoc": 2.5464823036320707, "gap_nosoc": 2.4712979982435392, "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "44f864ee1d244e28eb2e02e1fa908b38", "PBE_1D": "Os2F4O6-7da2122b04eb", "PBED3_1D": "Os2F4O6-f6db50a49659", "Source": "ICSD", "derived_from": 73732, "s0_exp": 0.11908598087450453, "s1_exp": 0.83, "s2_exp": 0.005557589808354968, "s3_exp": 0.05032866539405645, "s01_exp": 1.7069679003611782e-15, "s0_cal": 0.21008481904333676, "s1_cal": 0.74, "s2_cal": 0.006941402432217414, "s3_cal": 0.04695594980747286, "s01_cal": 3.286815264402776e-13, "ehull": 0.0, "hform": -1.252660991678584, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: ec69cf95fdfe21113cc16bb14e9d8ac5
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Pb4Sn4S12_23462_0/nm", "uid": "Pb2Sn2S6-2ad4a67da5a6", "evac": 1.2760042534898721, "efermi": -3.583823652626374, "gap": 1.800279102413993, "vbm": -4.483963203833371, "cbm": -2.6836841014193777, "gap_dir": 1.800279102413993, "gap_dir_nosoc": 1.8702062401873358, "gap_nosoc": 1.8702062401873358, "workfunction": 4.859827906116246, "asr_id": "2ad4a67da5a69c23e907cd00cb75785e", "ehull": 0.07597649897984626, "hform": -0.3906959308808915, "thermodynamic_stability_level": 3, "PBED3_1D": "Pb2Sn2S6-66ea499af4de", "PBED3_3D": "Pb4Sn4S12-6523b23d7d04", "Source": "ICSD", "derived_from": 23462, "minhessianeig": -3.5362164384727056e-13, "dynamic_stability_phonons": "high", "magstate": "NM", "is_magnetic": false, "nspins": 1, "vbm_hse": -5.019031858597783, "cbm_hse": -2.4598065013846417, "gap_hse": 2.5592253572131414, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "ABC3", "spacegroup": "P2_1/m", "spgnum": 11, "pointgroup": "2/m", "crystal_type": "ABC3-11-e", "ndim": "1D", "xc": "PBE"}


unique_id: 76de573bd0c7ccafbb31a0cc44d07d91
username: jensj
key_value_pairs:
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unique_id: ae6b729902df93c4f0a10814b9528501
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/3elements/ICSD/Pd2Tl4Se4_79601_0/Pd2Tl4Se4_79601_0_new_bulk/nm", "uid": "Pd2Se4Tl4-46dd4b2abeb5", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2C2", "spacegroup": "Pbam", "spgnum": 55, "pointgroup": "mmm", "crystal_type": "AB2C2-55-agh", "efermi": 6.271715433879988, "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": "46dd4b2abeb59c66a55adf418957cc9b", "PBE_1D": "PdSe2Tl2-6afc7280a234", "PBED3_1D": "PdSe2Tl2-01d851f552d7", "Source": "ICSD", "derived_from": 79601, "s0_exp": 0.0, "s1_exp": 0.66, "s2_exp": 0.013550114043916484, "s3_exp": 0.29125113928663937, "s01_exp": 0.036340907295359035, "s0_cal": 0.0, "s1_cal": 0.62, "s2_cal": 0.03201812339852206, "s3_cal": 0.2921806306587821, "s01_cal": 0.059428345107891384, "ehull": 0.0, "hform": -0.3994367418560863, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 790e8ab997eec381a121d806f341c423
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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unique_id: 1250b6f1c441aa92748912baca2fb820
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calculator: dftd3
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calculator: gpaw
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unique_id: 6ed31455f3977bf97de80c3b98c24039
username: jensj
calculator: dftd3
calculator_parameters: {}
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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: cff263576736014933f1804307141c2c
username: jensj
key_value_pairs:
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unique_id: a31b94736b3756e95950027238d79e45
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: a1fffd5137dc699b75e7d352fea2c01b
username: jensj
key_value_pairs:
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unique_id: 84eb970770c9ff32b7724f50eb11a8a4
username: jensj
key_value_pairs:
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unique_id: 80d219369a40c4d1951f0c413fb3aa23
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: 54248caaea19d21d5906689c8883f9bb
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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unique_id: 70ec4e643d2cc361d2d715d28b572095
username: jensj
key_value_pairs:
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