# systems

unique_id: 1a244edf45769b022e50db6f0dc5dd92
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/Mg2Cl4H8O4_2102790_0/tree/AB2C2D4/10/MgI2O2H4", "uid": "MgI2O2H4-4f24e6fc7343", "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": "AB2C2D4", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB2C2D4-10-fkno", "evac": 0.5822030571133477, "efermi": -2.800015663240087, "gap": 2.812274781034425, "vbm": -4.2061530537572995, "cbm": -1.3938782727228742, "gap_dir": 2.812274781034425, "gap_dir_nosoc": 2.9753754954496774, "gap_nosoc": 2.9753754954496774, "workfunction": 3.3822187203534346, "minhessianeig": -1.801629904039562, "dynamic_stability_phonons": "low", "vbm_hse": -4.8337277239891785, "cbm_hse": -1.0996157765625092, "gap_dir_hse": 3.734111947426669, "gap_hse": 3.734111947426669, "asr_id": "4f24e6fc73431772f5bac79fbeede314", "ehull": 0.05779752451981057, "hform": -1.031922931902139, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "MgCl2O2H4-1be8df8100b9", "ndim": "1D", "xc": "PBE"}


unique_id: 54bbce81ed9a3cfebc59840bc9dbd5ad
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/Mg4Cl8H8O4_9011324_0/tree/ABC2D2/11/MgOCl2F2", "uid": "Mg2O2Cl4F4-8718b198430a", "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": "ABC2D2", "spacegroup": "P2_1/m", "spgnum": 11, "pointgroup": "2/m", "crystal_type": "ABC2D2-11-e", "evac": 0.9987847141536664, "efermi": -5.288008466106143, "gap": 3.0574935706696866, "vbm": -6.816755251440986, "cbm": -3.7592616807712993, "gap_dir": 3.0574935706696866, "gap_dir_nosoc": 3.05754505950745, "gap_nosoc": 3.05754505950745, "workfunction": 6.286793180259809, "minhessianeig": -0.15599212184927475, "dynamic_stability_phonons": "low", "vbm_hse": -8.112390495799028, "cbm_hse": -2.687771692232574, "gap_dir_hse": 5.424618803566454, "gap_hse": 5.424618803566454, "asr_id": "8718b198430affc72c4e4dd0384e8095", "ehull": 0.8315183151377645, "hform": -0.9832669116631472, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "Mg2O2Cl4H4-d2cf811b342b", "ndim": "1D", "xc": "PBE"}


unique_id: 776a516795dee163fe71e446a7e7da81
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/Mn2Cl4H16N8_8104211_0/tree/AB2C4D8/2/MnCl2N4F8", "uid": "MnCl2N4F8-74cecb3a7daf", "magstate": "FM", "is_magnetic": true, "nspins": 2, "spin_axis": "x", "E_x": -1938959.5765401765, "E_y": -1938959.5709863808, "E_z": -1938959.5183882124, "dE_zx": 0.05815196414005186, "dE_zy": 0.05259816839497944, "stoichiometry": "AB2C4D8", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "AB2C4D8-2-di", "evac": 1.020895434449915, "efermi": -3.7770808022223337, "gap": 1.2845125008537255, "vbm": -4.419337052649197, "cbm": -3.134824551795471, "gap_dir": 1.2845125008537255, "gap_dir_nosoc": 1.284871222082761, "gap_nosoc": 1.284871222082761, "workfunction": 4.797976236672248, "minhessianeig": -0.43873959021665493, "dynamic_stability_phonons": "low", "vbm_hse": -5.769839207858681, "cbm_hse": -1.4201024713150483, "gap_dir_hse": 4.349736736543632, "gap_hse": 4.349736736543632, "asr_id": "74cecb3a7daf7ebbabb9d116dc847527", "ehull": 0.5763623061150995, "hform": -0.44144860787173834, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "MnCl2N4H8-bce00b6137f3", "ndim": "1D", "xc": "PBE"}


unique_id: f0e596d44788460c9908d5a722af7568
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/Na2Zn2H18O12_1541007_0/tree/ABC6D9/1/KZnO6H9", "uid": "KZnO6H9-a3bec9fdc484", "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": "ABC6D9", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "ABC6D9-1-a", "evac": 0.5651652009292137, "efermi": -3.3571091648908276, "gap": 3.754785108576556, "vbm": -5.2345017191791055, "cbm": -1.4797166106025499, "gap_dir": 3.754785108576556, "gap_dir_nosoc": 3.7564942616104897, "gap_nosoc": 3.7564942616104897, "workfunction": 3.922274365820041, "minhessianeig": -0.13327132043896286, "dynamic_stability_phonons": "low", "vbm_hse": -6.792636441884291, "cbm_hse": -1.1604587523275247, "gap_dir_hse": 5.632177689556766, "gap_hse": 5.632177689556766, "asr_id": "a3bec9fdc4841e8896ac183a38b15b64", "ehull": 0.058287369503815745, "hform": -1.1472492344866647, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "NaZnO6H9-32d8d06e4a78", "ndim": "1D", "xc": "PBE"}


unique_id: 4f010099f73f1b29b9ad9f79569f7354
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/Ta16I16O4Te36_2007468_0/tree/AB4C4D9/3/OBr4Nb4Te9", "uid": "OBr4Nb4Te9-8e4eef7202e0", "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": "AB4C4D9", "spacegroup": "Pmm2", "spgnum": 25, "pointgroup": "mm2", "crystal_type": "AB4C4D9-25-dfhi", "evac": 1.4546220835860133, "efermi": -3.233687754606181, "gap": 0.5550338251344518, "vbm": -3.511204667173407, "cbm": -2.956170842038955, "gap_dir": 0.5550338251344518, "gap_dir_nosoc": 0.552760097731769, "gap_nosoc": 0.552760097731769, "workfunction": 4.688309838192194, "minhessianeig": -0.003784564399359063, "dynamic_stability_phonons": "high", "vbm_hse": -3.6585495716965175, "cbm_hse": -2.3212073186769846, "gap_dir_hse": 1.33845355362529, "gap_hse": 1.337342253019533, "asr_id": "8e4eef7202e00fce6f552b24b14a446f", "ehull": -9.958268208487553e-05, "hform": -0.7206579311898993, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "OI4Ta4Te9-2d727a46dd8f", "ndim": "1D", "xc": "PBE"}


unique_id: dd702ebd47f85559733f8300d7ad6a37
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/Ta16I16O4Te36_2007468_0/tree/AB4C4D9/3/OCl4Nb4S9", "uid": "OCl4Nb4S9-5226384d29df", "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": "AB4C4D9", "spacegroup": "Pmm2", "spgnum": 25, "pointgroup": "mm2", "crystal_type": "AB4C4D9-25-dfhi", "evac": 1.2175206915054346, "efermi": -4.005210338405924, "gap": 0.7075109633210181, "vbm": -4.358965820066433, "cbm": -3.651454856745415, "gap_dir": 0.7947863455348272, "gap_dir_nosoc": 0.7949273637773331, "gap_nosoc": 0.7077820905371377, "workfunction": 5.222731029911358, "minhessianeig": -0.1226032566837595, "dynamic_stability_phonons": "low", "vbm_hse": -4.522172893824636, "cbm_hse": -2.9926471922463245, "gap_dir_hse": 1.6873511540487414, "gap_hse": 1.5295257015783115, "asr_id": "5226384d29dfdabdff55fe07669a99d6", "ehull": 0.04443470528093685, "hform": -1.0513611069688455, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "OI4Ta4Te9-2d727a46dd8f", "ndim": "1D", "xc": "PBE"}


unique_id: 149e8be0c74d8b37ab6f4478ec80d55a
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "new_shell/COD/Ta16I16O4Te36_2007468_0/tree/AB4C4D9/3/OCl4Ta4Se9", "uid": "OCl4Ta4Se9-eb9a6d8818dc", "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": "AB4C4D9", "spacegroup": "Pmm2", "spgnum": 25, "pointgroup": "mm2", "crystal_type": "AB4C4D9-25-dfhi", "evac": 1.3116077950561098, "efermi": -3.3444070444340577, "gap": 0.6779289045954746, "vbm": -3.683371496731795, "cbm": -3.0054425921363204, "gap_dir": 0.7662231419805932, "gap_dir_nosoc": 0.769407748214467, "gap_nosoc": 0.680221616606437, "workfunction": 4.656014839490167, "minhessianeig": -0.04207253799489831, "dynamic_stability_phonons": "low", "vbm_hse": -3.858930536500175, "cbm_hse": -2.4501981708984832, "gap_dir_hse": 1.5578092623659043, "gap_hse": 1.4087323656016917, "asr_id": "eb9a6d8818dc5c18c951ab772d470019", "ehull": 0.05778365260280105, "hform": -0.9450408244296571, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "OI4Ta4Te9-2d727a46dd8f", "ndim": "1D", "xc": "PBE"}


unique_id: 65a1e13c5dbf007333b22532fa5ae639
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "new_shell/COD/Ta16I16O4Te36_2007468_0/tree/AB4C4D9/3/OI4Nb4Te9", "uid": "OI4Nb4Te9-12b61c2571e1", "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": "AB4C4D9", "spacegroup": "Pmm2", "spgnum": 25, "pointgroup": "mm2", "crystal_type": "AB4C4D9-25-dfhi", "evac": 1.557729482668989, "efermi": -3.2367253330430117, "gap": 0.5058966039479613, "vbm": -3.4896736350169926, "cbm": -2.9837770310690312, "gap_dir": 0.5058966039479613, "gap_dir_nosoc": 0.5044707147845857, "gap_nosoc": 0.5044707147845857, "workfunction": 4.794454815712001, "minhessianeig": -2.815341109737469e-15, "dynamic_stability_phonons": "high", "vbm_hse": -3.643313195429119, "cbm_hse": -2.3852856115776504, "gap_dir_hse": 1.2580275838514687, "gap_hse": 1.2580275838514687, "asr_id": "12b61c2571e1ca11e50f8e98288b92c2", "ehull": 0.0020964261282268026, "hform": -0.6069509737818272, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "OI4Ta4Te9-2d727a46dd8f", "ndim": "1D", "xc": "PBE"}


unique_id: 613b18a24e30649d362a5620a7eed4ed
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/V2Cl6I2N2_7221105_0/tree/ABCD3/2/BrNVI3", "uid": "Br2N2V2I6-95171b1b4723", "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": "ABCD3", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "ABCD3-2-i", "evac": 0.8834565887420192, "efermi": -4.38546516037356, "gap": 0.887191667756853, "vbm": -4.829060994251986, "cbm": -3.9418693264951328, "gap_dir": 0.8871916677568534, "gap_dir_nosoc": 1.0603331028850707, "gap_nosoc": 1.0495562606551756, "workfunction": 5.268921749115579, "minhessianeig": -0.0004814882264706352, "dynamic_stability_phonons": "high", "vbm_hse": -5.376516476685371, "cbm_hse": -3.0185210691417343, "gap_dir_hse": 2.362658882515888, "gap_hse": 2.3579954075436365, "asr_id": "95171b1b4723ea0414a1ccbedbfcdbbe", "ehull": 0.23232439764212184, "hform": -0.17738913970874157, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "I2N2V2Cl6-14e68f9ce868", "ndim": "1D", "xc": "PBE"}


unique_id: efbe21fc34624abb2b4ac0351aeeb734
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/V4F12H16O8_7015599_0/tree/AB2C3D4/2/VO2H3F4", "uid": "V2O4H6F8-05f503fc8c46", "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": "AB2C3D4", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "AB2C3D4-2-ghi", "evac": 0.5578228714866089, "efermi": -7.498737659321208, "gap": 0.46158637670939573, "vbm": -7.729530847675905, "cbm": -7.267944470966509, "gap_dir": 0.46158637670939573, "gap_dir_nosoc": 0.46249159556843633, "gap_nosoc": 0.46249159556843633, "workfunction": 8.056560530807817, "minhessianeig": -22.367237362418955, "dynamic_stability_phonons": "low", "vbm_hse": -8.754410055342806, "cbm_hse": -5.743672424521266, "gap_dir_hse": 3.0107376308215397, "gap_hse": 3.0107376308215397, "asr_id": "05f503fc8c46ca7f5924bf60a9026f13", "ehull": 0.23727683541442435, "hform": -1.7839388891045238, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "V2O4F6H8-2744d88f6dc2", "ndim": "1D", "xc": "PBE"}


unique_id: 82b8d1e2eb3d2940983bafdc2593c4d1
username: jensj
key_value_pairs:
  {"folder": "new_shell/COD/Zn2Cl4H16N8_2310379_0/tree/AB2C4D8/2/ZnCl2N4F8", "uid": "ZnCl2N4F8-35b704059044", "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": "AB2C4D8", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "AB2C4D8-2-hi", "evac": 0.9817328236120858, "efermi": -4.410719654592034, "gap": 4.443291343207074, "vbm": -6.632365326195571, "cbm": -2.1890739829884973, "gap_dir": 4.4753135154813055, "gap_dir_nosoc": 4.479598092265254, "gap_nosoc": 4.447028854858391, "workfunction": 5.39245247820412, "minhessianeig": -0.7999864894405111, "dynamic_stability_phonons": "low", "vbm_hse": -7.720691869824217, "cbm_hse": -1.7644804356219113, "gap_dir_hse": 5.9791539838361505, "gap_hse": 5.956211434202306, "asr_id": "35b7040590441ecc35c5bdb217309cf9", "ehull": 0.3876547013251511, "hform": -0.4623020305705945, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "ZnCl2N4H8-ec94cca9e153", "ndim": "1D", "xc": "PBE"}


unique_id: f03c1c377cb1c48e9eb63007c1ac8e41
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "new_shell/COD_ICSD/Li2As2Se4_4102048_0/tree/ABC2/2/Li2As2S4-ABC2-2-i-0", "uid": "As2Li2S4-3b18578bbc4b", "PBED3_1D": "As2Li2S4-371440fe1bd9", "PBED3_3D": "As2Li2S4-a073948742d2", "Source": "Derived by element substitution", "derived_from": "As2Li2Se4-4cbdc3b161ec", "evac": 0.5525284087954392, "efermi": -3.960492277354067, "gap": 2.163618839743456, "vbm": -5.0423016972257955, "cbm": -2.8786828574823393, "gap_dir": 2.3100222457188697, "gap_dir_nosoc": 2.3256834431784537, "gap_nosoc": 2.177718160209108, "workfunction": 4.513020686149506, "stoichiometry": "ABC2", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "ABC2-2-i", "ehull": 0.15285959553394513, "hform": -0.47505356569864743, "thermodynamic_stability_level": 3, "minhessianeig": -8.757511221718937e-16, "dynamic_stability_phonons": "high", "vbm_hse": -5.596593193454979, "cbm_hse": -2.578814471634394, "gap_dir_hse": 3.1598805381658384, "gap_hse": 3.0177787218205845, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "dynamic_stability_stiffness": "high", "c_11": 9.372491954205423e-09, "asr_id": "3b18578bbc4b86805b9f01ae77c48403", "magstate": "NM", "is_magnetic": false, "nspins": 1, "ndim": "1D", "xc": "PBE"}


unique_id: ee5dec2bb00129d65845d5f2a5c3b858
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "new_shell/COD_ICSD/Li2As2Se4_4102048_0/tree/ABC2/2/Li2As2Te4-ABC2-2-i-0/Li2As2Te4-ABC2-2-i-0_new_1D/nm", "uid": "As2Li2Te4-8b74db753e86", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "ABC2", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "ABC2-2-i", "magstate": "NM", "is_magnetic": false, "nspins": 2, "asr_id": "8b74db753e86126fc5eb94a5c7dd8183", "PBE_1D": "As2Li2Te4-1e28c9eca8cc", "PBED3_3D": "As2Li2Te4-e2cd8c49b198", "Source": "Derived by element substitution", "derived_from": "As2Li2Te4-1e28c9eca8cc", "ehull": 0.3917171287019521, "hform": -0.014502215027604848, "thermodynamic_stability_level": 2, "evac": 0.702019967511522, "efermi": -3.7074052155541644, "gap": 0.9624199801998059, "vbm": -4.1886152056540675, "cbm": -3.2261952254542616, "gap_dir": 0.9624199801998059, "gap_dir_nosoc": 1.1228588806685962, "gap_nosoc": 1.1228588806685962, "workfunction": 4.409425183065686, "ndim": "1D", "xc": "PBE-D3"}


unique_id: f8c93c5d7a5cef1eceddb46ad70cce43
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: 41130d2c085e4993a923ddfad39d472a
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unique_id: 14b7fef3bcc45b82771bbd0735d93688
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unique_id: 5addeb01867cea7ca69b417235050dba
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unique_id: 6d93e06e4932161d37a9a358b974371d
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unique_id: 1c899dc24489cef8343a03dedca9ac12
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calculator: gpaw
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unique_id: be91eec2be0bf6fa215c112cb817a3de
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calculator: gpaw
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calculator: dftd3
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calculator: dftd3
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calculator: gpaw
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unique_id: 1ca93685a598b546ff3b2a504db84c80
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calculator: dftd3
calculator_parameters: {}
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calculator: dftd3
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calculator: dftd3
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calculator: dftd3
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calculator: dftd3
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