# systems

unique_id: 3926f2efb751b47822023a0ab9794a2f
username: jensj
key_value_pairs:
  {"folder": "new_shell/ICSD/Cu8I8P32S24_418076_0/tree/ABC3D4/10/BrCuS3As4", "uid": "Br2Cu2S6As8-7f74b7a1066d", "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": "ABC3D4", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "ABC3D4-10-lmno", "evac": 0.885344494080961, "efermi": -3.4414958791240613, "gap": 1.874612479980616, "vbm": -4.378802119114369, "cbm": -2.5041896391337533, "gap_dir": 1.920841159597317, "gap_dir_nosoc": 1.9411783814117354, "gap_nosoc": 1.8949800562377357, "workfunction": 4.326840373205022, "minhessianeig": -0.015918773074419093, "dynamic_stability_phonons": "low", "vbm_hse": -5.779718066445571, "cbm_hse": -2.1602705124274495, "gap_dir_hse": 3.688842506222306, "gap_hse": 3.6194475540181212, "asr_id": "7f74b7a1066d31aa484cd51014a725f3", "ehull": 0.036298171732788986, "hform": -0.1617828865750539, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "Cu2I2S6P8-6479c926e659", "ndim": "1D", "xc": "PBE"}


unique_id: 71600573d150a93a5540f31b993686be
username: jensj
key_value_pairs:
  {"folder": "new_shell/ICSD/Cu8I8P32S24_418076_0/tree/ABC3D4/10/ClCuSe3As4", "uid": "Cl2Cu2Se6As8-27ebbc3a5b0a", "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": "ABC3D4", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "ABC3D4-10-lmno", "evac": 0.9163646911185885, "efermi": -3.449876033414243, "gap": 1.7215408034031787, "vbm": -4.3106464351158325, "cbm": -2.5891056317126537, "gap_dir": 1.7805957050912067, "gap_dir_nosoc": 1.7975995024227993, "gap_nosoc": 1.7402181686465998, "workfunction": 4.366240724532831, "minhessianeig": -0.007475464928044154, "dynamic_stability_phonons": "high", "vbm_hse": -5.6142586492537765, "cbm_hse": -2.2872451365018036, "gap_dir_hse": 3.327013512751973, "gap_hse": 3.327013512751973, "asr_id": "27ebbc3a5b0aff587f2fa8b73fec510e", "ehull": 0.031756883952782394, "hform": -0.16670339680628624, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "Cu2I2S6P8-6479c926e659", "ndim": "1D", "xc": "PBE"}


unique_id: 59855b65fbf02ef93fd063d98cfb8e93
username: jensj
key_value_pairs:
  {"folder": "new_shell/ICSD/Hg12As8H8O32_427417_0/tree/A2B2C3D8/1/As2F2Hg3O8", "uid": "As2F2Hg3O8-60045774cc64", "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": "A2B2C3D8", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "A2B2C3D8-1-a", "evac": 1.0065921607315131, "efermi": -5.047134777653637, "gap": 2.938795266470569, "vbm": -6.516532410888922, "cbm": -3.5777371444183528, "gap_dir": 2.963788410530719, "gap_dir_nosoc": 2.9851309645113338, "gap_nosoc": 2.9509625529954526, "workfunction": 6.05372693838515, "minhessianeig": -0.0165122404747455, "dynamic_stability_phonons": "low", "vbm_hse": -7.6209621145939845, "cbm_hse": -3.015129226128235, "gap_dir_hse": 4.605832888465749, "gap_hse": 4.605832888465749, "asr_id": "60045774cc64f09bd3a2c35b9af93c52", "ehull": 0.35722553976701266, "hform": -0.6246208105409223, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "As2H2Hg3O8-ad1e72babab3", "ndim": "1D", "xc": "PBE"}


unique_id: 12619701169f20bd8318025444924184
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "new_shell/ICSD/Li4Zn4I4O16_190875_0/tree/ABCD4/6/BrLiZnO4", "uid": "Br2Li2Zn2O8-ad5b3bd96698", "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": "ABCD4", "spacegroup": "Pm", "spgnum": 6, "pointgroup": "m", "crystal_type": "ABCD4-6-abc", "evac": 0.5828640545363218, "efermi": -3.753368364238957, "gap": 3.643245409174555, "vbm": -5.574991068826234, "cbm": -1.9317456596516793, "gap_dir": 3.67041739046223, "gap_dir_nosoc": 3.7059230985058864, "gap_nosoc": 3.6969434332028364, "workfunction": 4.336232418775278, "minhessianeig": -0.0026949850981807695, "dynamic_stability_phonons": "high", "vbm_hse": -7.156693860196783, "cbm_hse": -1.5450135132633478, "gap_dir_hse": 5.623326610512173, "gap_hse": 5.611680346933435, "asr_id": "ad5b3bd96698019178ef7737c2415a05", "ehull": 0.2026740413187138, "hform": -0.6630062755066467, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "I2Li2Zn2O8-7eb0ce546fe1", "ndim": "1D", "xc": "PBE"}


unique_id: 653930f906f1fa7d38ad9c27b99fb902
username: jensj
key_value_pairs:
  {"folder": "new_shell/ICSD/Li4Zn4I4O16_190875_0/tree/ABCD4/6/INaZnO4", "uid": "I2Na2Zn2O8-b74a5d443033", "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": "ABCD4", "spacegroup": "Pm", "spgnum": 6, "pointgroup": "m", "crystal_type": "ABCD4-6-abc", "evac": 0.6319061919184726, "efermi": -3.6411415590175196, "gap": 3.1168869691032577, "vbm": -5.199585043569148, "cbm": -2.0826980744658905, "gap_dir": 3.1306514975146635, "gap_dir_nosoc": 3.159771093828857, "gap_nosoc": 3.159771093828857, "workfunction": 4.2730477509359925, "minhessianeig": -0.29158890078437033, "dynamic_stability_phonons": "low", "vbm_hse": -6.736696357509434, "cbm_hse": -1.7485222724923744, "gap_dir_hse": 4.9885966578816845, "gap_hse": 4.988174085017059, "asr_id": "b74a5d44303312edf891ac956da8872b", "ehull": 0.2379360718194199, "hform": -0.734331644362973, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "I2Li2Zn2O8-7eb0ce546fe1", "ndim": "1D", "xc": "PBE"}


unique_id: 89abfc5706fbb3bc8a10541d6f1fd74e
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "new_shell/ICSD/Ti16I16O4Te36_82142_0/tree/AB4C4D9/3/OBr4Ti4Te9", "uid": "OBr4Ti4Te9-5752c591146f", "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": "P-4", "spgnum": 81, "pointgroup": -4, "crystal_type": "AB4C4D9-81-cdh", "evac": 1.517810881570755, "efermi": -3.499478445118407, "gap": 0.6174729145809921, "vbm": -3.8082149024089027, "cbm": -3.1907419878279106, "gap_dir": 0.6317868046942214, "gap_dir_nosoc": 0.6830154334601763, "gap_nosoc": 0.6642051299052243, "workfunction": 5.017289326689162, "minhessianeig": -2.22397147256894e-15, "dynamic_stability_phonons": "high", "vbm_hse": -4.047396672368859, "cbm_hse": -2.2723086804125048, "gap_dir_hse": 1.8364431293105006, "gap_hse": 1.7750879919563545, "asr_id": "5752c591146f169966e438dc92a2ba30", "ehull": -0.02347563252396634, "hform": -0.9174746582924674, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "OI4Ti4Te9-412081f18e19", "ndim": "1D", "xc": "PBE"}


unique_id: 65e6681d7a941424bd8e4626e1ce443b
username: jensj
key_value_pairs:
  {"folder": "new_shell/ICSD/Ti16I16O4Te36_82142_0/tree/AB4C4D9/3/OI4Ti4S9", "uid": "OI4Ti4S9-f6c02a7ad081", "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": "P-4", "spgnum": 81, "pointgroup": -4, "crystal_type": "AB4C4D9-81-cdh", "evac": 1.4249750292787384, "efermi": -4.140499532944848, "gap": 0.9747507326253313, "vbm": -4.627874899257514, "cbm": -3.6531241666321828, "gap_dir": 1.101890944080993, "gap_dir_nosoc": 1.1963170878835125, "gap_nosoc": 1.069802473526683, "workfunction": 5.565474562223587, "minhessianeig": -0.0022681787070705827, "dynamic_stability_phonons": "high", "vbm_hse": -5.140477930924726, "cbm_hse": -2.6741876104994073, "gap_dir_hse": 2.598028424621709, "gap_hse": 2.466290320425319, "asr_id": "f6c02a7ad081bd97246078b871038b07", "ehull": -0.03072865721979756, "hform": -1.0525943248092504, "thermodynamic_stability_level": 3, "Source": "Derived by element substitution", "derived_from": "OI4Ti4Te9-412081f18e19", "ndim": "1D", "xc": "PBE"}


unique_id: 6225c061cf860bc68a3b454d1abf9bfa
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "new_shell/ICSD/V2Br4N6S4_61088_0/tree/AB2C2D3/2/VCl2Se2N3", "uid": "V2Cl4Se4N6-aa2111916387", "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": "AB2C2D3", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "AB2C2D3-2-i", "evac": 0.8979509412925877, "efermi": -4.462371416495744, "gap": 0.8770759733272788, "vbm": -4.900909403159384, "cbm": -4.023833429832105, "gap_dir": 0.9021609183364925, "gap_dir_nosoc": 0.9027875385024702, "gap_nosoc": 0.877904758466669, "workfunction": 5.360322357788331, "minhessianeig": -4.6220774289190184e-15, "dynamic_stability_phonons": "high", "vbm_hse": -5.38754429898196, "cbm_hse": -3.546577706805042, "gap_dir_hse": 1.8464080063602122, "gap_hse": 1.840966592176918, "asr_id": "aa2111916387fbc4acd25e1ad34abc2c", "ehull": 0.44299822745924555, "hform": -0.0720051943793738, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "V2Br4S4N6-4ce95c3b3bb2", "ndim": "1D", "xc": "PBE"}


unique_id: f7cb55a2c6c0d790bcb12d6740d8e7e6
username: jensj
key_value_pairs:
  {"folder": "new_shell/ICSD/V2Br4N6S4_61088_0/tree/AB2C2D3/2/VI2Te2N3", "uid": "V2I4Te4N6-61eacd2531c5", "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": "AB2C2D3", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "AB2C2D3-2-i", "evac": 1.064247039818264, "efermi": -3.7511864882387043, "gap": 0.39954525689470133, "vbm": -3.950959116686055, "cbm": -3.551413859791354, "gap_dir": 0.39954525689470133, "gap_dir_nosoc": 0.44139389727606115, "gap_nosoc": 0.44139389727606115, "workfunction": 4.8154335280569684, "minhessianeig": -0.004162258021761065, "dynamic_stability_phonons": "high", "vbm_hse": -4.241683843590227, "cbm_hse": -3.3233451372622387, "gap_dir_hse": 0.9183387063279884, "gap_hse": 0.9183387063279884, "asr_id": "61eacd2531c5ef1a07e4ea55338e0b48", "ehull": 0.5146031358898222, "hform": 0.1813196718101251, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "V2Br4S4N6-4ce95c3b3bb2", "ndim": "1D", "xc": "PBE"}


unique_id: 2d2aac1226c316371d090f7d29ef01f9
username: jensj
key_value_pairs:
  {"folder": "new_shell/ICSD/Zn2H12N4Se8_425783_0/tree/AB2C4D6/4/ZnN2Te4F6", "uid": "Zn2N4Te8F12-7a37d3e70f64", "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": "AB2C4D6", "spacegroup": "P2_1", "spgnum": 4, "pointgroup": 2, "crystal_type": "AB2C4D6-4-a", "evac": 1.4196536258202725, "efermi": -2.78261808399106, "gap": 1.2445580780870031, "vbm": -3.4048971230345617, "cbm": -2.1603390449475586, "gap_dir": 1.2533682034492863, "gap_dir_nosoc": 1.3948066100229406, "gap_nosoc": 1.3927373434599142, "workfunction": 4.202271709811333, "minhessianeig": -0.025480408992864245, "dynamic_stability_phonons": "low", "vbm_hse": -3.7415885444372363, "cbm_hse": -1.8718160246057345, "gap_dir_hse": 1.882885460668723, "gap_hse": 1.8697725198315018, "asr_id": "7a37d3e70f64a9fabb452b9daff00c02", "ehull": 0.9976522059506754, "hform": -0.40745015679105623, "thermodynamic_stability_level": 2, "Source": "Derived by element substitution", "derived_from": "Zn2N4Se8H12-0d3a380a6bea", "ndim": "1D", "xc": "PBE"}


unique_id: 32976c2c468d567d2d7fc0aeb5a94ec9
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Ag2I2_9011694_0/tree/AB/99/Ag2Br2-AB-99-b-0/Ag2Br2-AB-99-b-0_new_bulk/nm", "uid": "Ag2Br2-65110dfa093f", "efermi": 1.617134822742769, "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, "stoichiometry": "AB", "spacegroup": "P6/mmm", "spgnum": 191, "pointgroup": "6/mmm", "crystal_type": "AB-191-ab", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "65110dfa093f5e39fbc0cb1eee5b5db5", "PBE_1D": "Ag2Br2-0ad99522f6f3", "PBED3_1D": "Ag2Br2-0ad99522f6f3", "Source": "Derived by element substitution", "derived_from": "Ag2I2-f71aa722046b", "s0_cal": 0.0, "s1_cal": 0.83, "s2_cal": 0.0, "s3_cal": 0.1717385794666424, "s01_cal": 0.0, "ehull": 0.3606494961380542, "hform": 0.033098305315652166, "thermodynamic_stability_level": 2, "ndim": "3D", "xc": "PBE-D3"}


unique_id: eabef516fc524f51f732b91472012997
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Ag4S2_1509708_0/tree/AB2/26/Ag4Se2-AB2-26-b-0", "uid": "Se2Ag4-13c8108b1bff", "PBED3_1D": "Se2Ag4-0d97f4800489", "PBED3_3D": "Se2Ag4-42d9f62a19a9", "Source": "Derived by element substitution", "derived_from": "S2Ag4-c5ec80742ad0", "evac": 0.7250002925136737, "efermi": -4.196423908142233, "gap": 0.5913540497753029, "vbm": -4.492100933029884, "cbm": -3.9007468832545813, "gap_dir": 0.9044873606479955, "gap_dir_nosoc": 0.9211340958865382, "gap_nosoc": 0.600389092942379, "workfunction": 4.921424200655906, "magstate": "NM", "is_magnetic": false, "nspins": 1, "minhessianeig": -0.8341035702583286, "dynamic_stability_phonons": "low", "vbm_hse": -5.286258090305004, "cbm_hse": -3.7258152595911596, "gap_dir_hse": 1.8607674810635184, "gap_hse": 1.560442830713844, "ehull": 0.2970665719984176, "hform": 0.23056839135479143, "thermodynamic_stability_level": 1, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "dynamic_stability_stiffness": "high", "c_11": 4.3533156319602075e-08, "asr_id": "13c8108b1bff0a6ffc78f9ad559d3e47", "stoichiometry": "AB2", "spacegroup": "Pmma", "spgnum": 51, "pointgroup": "mmm", "crystal_type": "AB2-51-df", "ndim": "1D", "xc": "PBE"}


unique_id: 173c1f7b3ad8ddfc57fcada0fac05137
username: jensj
key_value_pairs:
  {"folder": "shell/2elements/Ag4S2_1509708_0/tree/AB2/26/Ag4Te2-AB2-26-b-0/Ag4Te2-AB2-26-b-0_new_1D/nm", "uid": "Te2Ag4-c6b3bb103bf9", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB2", "spacegroup": "Pmma", "spgnum": 51, "pointgroup": "mmm", "crystal_type": "AB2-51-df", "magstate": "NM", "is_magnetic": false, "nspins": 1, "asr_id": "c6b3bb103bf97535564ebbf680b98f34", "PBE_1D": "Te2Ag4-d4e4e9f79a22", "PBED3_3D": "Te2Ag4-42d49cf00cd4", "Source": "Derived by element substitution", "derived_from": "Te2Ag4-d4e4e9f79a22", "ehull": 0.6342392324601931, "hform": 0.5809214052153701, "thermodynamic_stability_level": 1, "evac": 0.8039282364656839, "efermi": -4.131604914034808, "gap": 0.3250010820138671, "vbm": -4.294105455041742, "cbm": -3.969104373027875, "gap_dir": 0.681619233531662, "gap_dir_nosoc": 0.7370836110550938, "gap_nosoc": 0.34838676386498335, "workfunction": 4.935533150500492, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 28f03e0b2f512a30dac6eaa222a22053
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "shell/2elements/Ag6F16_4331408_0/tree/A3B8/2/Ag3H8-A3B8-2-h-i-0/Ag3H8-A3B8-2-h-i-0_new_bulk/nm", "uid": "Ag6H16-9f405615a8af", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "A3B8", "spacegroup": "P2_1/c", "spgnum": 14, "pointgroup": "2/m", "crystal_type": "A3B8-14-be", "efermi": 1.7593505055630878, "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": "9f405615a8af6d916b303bc40cf5fedc", "PBE_1D": "Ag3H8-8c24112a18c3", "PBED3_1D": "Ag3H8-c0554f20dd75", "Source": "Derived by element substitution", "derived_from": "Ag6F16-4e71dd9d7bbd", "s0_cal": 0.0, "s1_cal": 0.0, "s2_cal": 0.031554043121575504, "s3_cal": 0.03648119246032577, "s01_cal": 0.0, "ehull": 0.29279986538952263, "hform": 0.29279986538952263, "thermodynamic_stability_level": 1, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 3cce555066f76472f13d54e0fc30fdc3
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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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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unique_id: bbe81b0c735457e9231a238aa61382d0
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calculator: gpaw
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calculator: dftd3
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calculator: dftd3
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key_value_pairs:
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calculator: gpaw
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calculator: dftd3
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key_value_pairs:
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username: jensj
calculator: unknown
calculator_parameters: {}
key_value_pairs:
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calculator: gpaw
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key_value_pairs:
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