# systems

unique_id: de91ab5ab1afb56f1200a31c27b50000
username: jensj
key_value_pairs:
  {"folder": "core/2elements/ICSD/Nb2I6_109145_0/fm", "uid": "Nb2I6-2de9a00b31d0", "vbm_hse": -3.743770393800232, "cbm_hse": -3.7044754516525003, "gap_dir_hse": 0.03929494214773177, "gap_hse": 0.03929494214773177, "PBED3_1D": "Nb2I6-7c99ab99b0d5", "PBED3_3D": "Nb2I6-5510961b6e0f", "Source": "ICSD", "derived_from": 109145, "ehull": 0.014317507611045777, "hform": -0.4628703856192229, "thermodynamic_stability_level": 3, "minhessianeig": -12.648060226286864, "dynamic_stability_phonons": "low", "magstate": "FM", "is_magnetic": true, "nspins": 2, "asr_id": "2de9a00b31d08c59e7641b12c7e27d71", "spin_axis": "x", "E_x": -827.3214670235903, "E_y": -827.3214523332737, "E_z": -827.3085500943688, "dE_zx": 0.012916929221546525, "dE_zy": 0.01290223890487141, "dynamic_stability_stiffness": "high", "c_11": 1.2505206432011732e-08, "stoichiometry": "AB3", "spacegroup": "P2_1/m", "spgnum": 11, "pointgroup": "2/m", "crystal_type": "AB3-11-de", "evac": 1.0354998511746398, "efermi": -3.6943563950648732, "gap": 0.045619927087044765, "vbm": -3.7171663586083956, "cbm": -3.671546431521351, "gap_dir": 0.045619927087044765, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "workfunction": 4.729856246239513, "ndim": "1D", "xc": "PBE"}


unique_id: f9d9b2dfb8e48e6554de712c1884069d
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/Nb4Br20_35410_0/Nb4Br20_35410_0_new_1D/nm", "uid": "Nb2Br10-c49145c631a6", "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": -5.454183909885161, "gap": 1.5725275365776215, "vbm": -6.240447678173972, "cbm": -4.66792014159635, "gap_dir": 1.5725275365776241, "gap_dir_nosoc": 1.6196130292452375, "gap_nosoc": 1.6196130292452375, "asr_id": "c49145c631a6889c13c60dcb47729a62", "stoichiometry": "AB5", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB5-10-lno", "PBE_1D": "Nb2Br10-803010f4840c", "PBED3_3D": "Nb4Br20-5fe478410c09", "Source": "ICSD", "derived_from": 35410, "ehull": 0.12152209353131127, "hform": -0.742692652201247, "thermodynamic_stability_level": 3, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 2561dd575b8a48b8509ad6c18a620790
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/Nb4I20_25503_0/Nb4I20_25503_0_new_bulk/nm", "uid": "Nb4I20-9f3f6d548985", "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": "AB5", "spacegroup": "P2_1/c", "spgnum": 14, "pointgroup": "2/m", "crystal_type": "AB5-14-e", "efermi": 3.56528149356767, "gap": 0.4233550281155698, "vbm": 3.353603979509885, "cbm": 3.7769590076254547, "gap_dir": 0.42958792604722174, "gap_dir_nosoc": 0.7351505316191096, "gap_nosoc": 0.7124755142081813, "asr_id": "9f3f6d548985c57da3026f58962aadfd", "PBE_1D": "Nb2I10-817609ce83b1", "PBED3_1D": "Nb2I10-e96556e0c01e", "Source": "ICSD", "derived_from": 25503, "s0_exp": 0.0, "s1_exp": 0.9, "s2_exp": 0.0, "s3_exp": 0.1049072668930574, "s01_exp": 0.0, "s0_cal": 0.06697296784830403, "s1_cal": 0.84, "s2_cal": 0.0012129753352106976, "s3_cal": 0.09073027826232982, "s01_cal": 5.039024753017429e-14, "ehull": 0.010829790129827543, "hform": -0.4030022414370477, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: d2e265f4812673cbd3a7cb5195d432eb
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/Nb8I32_23916_0/nm", "uid": "Nb2I8-afcb5b7bec22", "PBED3_1D": "Nb2I8-5bdce5904cfb", "PBED3_3D": "Nb8I32-add04d322c90", "Source": "ICSD", "derived_from": 23916, "minhessianeig": -1.775264862575582e-15, "dynamic_stability_phonons": "high", "magstate": "NM", "is_magnetic": false, "nspins": 2, "ehull": 0.008754188008568087, "hform": -0.48097645771476605, "thermodynamic_stability_level": 3, "stoichiometry": "AB4", "spacegroup": "Pm", "spgnum": 6, "pointgroup": "m", "crystal_type": "AB4-6-abc", "asr_id": "afcb5b7bec22976bfff613f4c89a6db5", "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "dynamic_stability_stiffness": "high", "c_11": 2.439092892300493e-08, "evac": 0.9977858073515424, "efermi": -4.087698997244762, "gap": 0.4330752627711578, "vbm": -4.304236628630341, "cbm": -3.8711613658591832, "gap_dir": 0.4330752627711578, "gap_dir_nosoc": 0.6090531303472826, "gap_nosoc": 0.6090531303472826, "workfunction": 5.085484804596304, "vbm_hse": -4.765673310106203, "cbm_hse": -3.3625943939073464, "gap_dir_hse": 1.403078916198857, "gap_hse": 1.403078916198857, "ndim": "1D", "xc": "PBE"}


unique_id: 7184cb68ad327c01d8b74a19fee94358
username: jensj
key_value_pairs:
  {"folder": "core/2elements/ICSD/P16Se16_74878_0/P16Se16_74878_0_new_1D/nm", "uid": "P4Se4-73d6a25f68f8", "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": -3.8656321596108603, "gap": 2.4143594228742526, "vbm": -5.072811871047986, "cbm": -2.6584524481737337, "gap_dir": 2.5252289071918255, "gap_dir_nosoc": 2.5879816526355746, "gap_nosoc": 2.4558688065224654, "asr_id": "73d6a25f68f8fffc8aacfb4063bf8100", "stoichiometry": "AB", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "AB-1-a", "PBE_1D": "P4Se4-4d7d8b141f87", "PBED3_3D": "P16Se16-e7118ea40d7d", "Source": "ICSD", "derived_from": 74878, "ehull": 0.12158366226207473, "hform": 0.05689710342258891, "thermodynamic_stability_level": 3, "ndim": "1D", "xc": "PBE-D3"}


unique_id: b02d7d5b7312e94771f35fcba664b7ea
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/P4S14_423062_0/P4S14_423062_0_new_bulk/nm", "uid": "P4S14-edc916582a29", "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": "A2B7", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "A2B7-2-i", "efermi": 3.335758449757879, "gap": 1.7425487368522035, "vbm": 2.4644840813317774, "cbm": 4.207032818183981, "gap_dir": 1.8282848946765529, "gap_dir_nosoc": 1.8295094525285305, "gap_nosoc": 1.7435432675741165, "asr_id": "edc916582a2937fa3473582a5897ec26", "PBE_1D": "P4S14-f30d65565a44", "PBED3_1D": "P4S14-47f473370dad", "Source": "ICSD", "derived_from": 423062, "s0_exp": 3.684758807421589e-05, "s1_exp": 0.93, "s2_exp": 0.0063554164038768235, "s3_exp": 0.05881939477545772, "s01_exp": 0.0, "s0_cal": 0.01191667811780102, "s1_cal": 0.92, "s2_cal": 0.014655588929917474, "s3_cal": 0.057113482815787764, "s01_cal": 0.0, "ehull": 0.0, "hform": -0.13184506126078807, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: f8d84ae78d7c1a3f6504ad40bab771d9
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/P8S28_423061_0/nm", "uid": "P4S14-f47ee17255f3", "PBED3_1D": "P4S14-62e60a9d9704", "PBED3_3D": "P8S28-d34af2b8f108", "Source": "ICSD", "derived_from": 423061, "minhessianeig": -1.778435511376321e-15, "dynamic_stability_phonons": "high", "magstate": "NM", "is_magnetic": false, "nspins": 2, "ehull": 0.0018474070543814114, "hform": -0.12073002638615786, "thermodynamic_stability_level": 3, "asr_id": "f47ee17255f37a96ab1e63f8171ce7be", "dynamic_stability_stiffness": "high", "c_11": 6.121216898228452e-09, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "A2B7", "spacegroup": "P1", "spgnum": 1, "pointgroup": 1, "crystal_type": "A2B7-1-a", "evac": 0.6515088751466498, "efermi": -4.6884059675437655, "gap": 2.2751826040732213, "vbm": -5.825997269580376, "cbm": -3.5508146655071546, "gap_dir": 2.2751826040732213, "gap_dir_nosoc": 2.2786865544545067, "gap_nosoc": 2.2786865544545067, "workfunction": 5.3399148426904155, "ndim": "1D", "xc": "PBE"}


unique_id: e39d89ee43418d48459f23f6344aa60e
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/Pd2I4_23169_0/Pd2I4_23169_0_new_1D/nm", "uid": "PdI2-4b6723d6c508", "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": -4.56853676610859, "gap": 0.8647544564291616, "vbm": -5.00091399432317, "cbm": -4.136159537894009, "gap_dir": 1.1098229776001478, "gap_dir_nosoc": 1.152401926778869, "gap_nosoc": 0.8407254317890098, "asr_id": "4b6723d6c508146120b15075aa4f7faa", "stoichiometry": "AB2", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB2-10-gn", "PBE_1D": "PdI2-6424d9dff7b1", "PBED3_3D": "Pd2I4-03270dd298fe", "Source": "ICSD", "derived_from": 23169, "ehull": 0.24215999735709204, "hform": 0.06979499192405836, "thermodynamic_stability_level": 2, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 80d98842216a9c88d0fa0d9b5d1b53ca
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/Ru2Cl6_22090_0/Ru2Cl6_22090_0_new_bulk/nm", "uid": "Ru2Cl6-2feda40b0619", "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": "AB3", "spacegroup": "P6_3/mcm", "spgnum": 193, "pointgroup": "6/mmm", "crystal_type": "AB3-193-bg", "efermi": 3.401172520469845, "gap": 0.0, "gap_dir": 0.0, "gap_dir_nosoc": 0.0, "gap_nosoc": 0.0, "asr_id": "2feda40b06190d108952be2a89c44867", "PBE_1D": "Ru2Cl6-cfd2f5fd8598", "PBED3_1D": "Ru2Cl6-59d7ba1318f4", "Source": "ICSD", "derived_from": 22090, "s0_exp": 0.0, "s1_exp": 0.97, "s2_exp": 0.0, "s3_exp": 0.0329895283931666, "s01_exp": 0.0, "s0_cal": 0.0, "s1_cal": 0.97, "s2_cal": 0.0, "s3_cal": 0.033677917972214866, "s01_cal": 0.0, "ehull": 1.0506511006092012e-05, "hform": -0.4999125091408909, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 5d9160e8a0552d60c9d311a473fc781f
username: jensj
key_value_pairs:
  {"folder": "core/2elements/ICSD/S12Sb8_85302_0/nm", "uid": "Sb2S3-0e99a3a1496f", "PBED3_1D": "Sb2S3-d9a663b16b2f", "PBED3_3D": "Sb8S12-ad5d08caacda", "Source": "ICSD", "derived_from": 85302, "minhessianeig": -4.593327420339127e-14, "dynamic_stability_phonons": "high", "ehull": 0.16911175279246746, "hform": -0.10665765994455825, "thermodynamic_stability_level": 3, "magstate": "NM", "is_magnetic": false, "nspins": 1, "vbm_hse": -4.886213689100716, "cbm_hse": -3.0652113838039337, "gap_dir_hse": 1.932776630592127, "gap_hse": 1.821002305296782, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "dynamic_stability_stiffness": "high", "c_11": 2.3860829498069904e-08, "stoichiometry": "A2B3", "spacegroup": "Pm", "spgnum": 6, "pointgroup": "m", "crystal_type": "A2B3-6-ab", "evac": 0.8272093872102109, "efermi": -3.8726150473027587, "gap": 1.0838513541802146, "vbm": -4.414540724392866, "cbm": -3.3306893702126517, "gap_dir": 1.2040888476942064, "gap_dir_nosoc": 1.2351972216747615, "gap_nosoc": 1.1227825188719516, "workfunction": 4.699824434512969, "asr_id": "0e99a3a1496ff40b8091e6954ddcc0a0", "ndim": "1D", "xc": "PBE"}


unique_id: 3aa8cbf9330196334b53915a1955e2bd
username: jensj
key_value_pairs:
  {"folder": "core/2elements/ICSD/Sn6Br12_429133_0/Sn6Br12_429133_0_new_1D/nm", "uid": "SnBr2-ef1c10dd31b6", "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": -4.496617535235145, "gap": 2.767270657945922, "vbm": -5.880252864208106, "cbm": -3.1129822062621835, "gap_dir": 2.767270657945922, "gap_dir_nosoc": 2.855088604402022, "gap_nosoc": 2.855088604402022, "asr_id": "ef1c10dd31b60dc6f4b01a95a096e4d8", "stoichiometry": "AB2", "spacegroup": "Pm", "spgnum": 6, "pointgroup": "m", "crystal_type": "AB2-6-ab", "PBE_1D": "SnBr2-d486b9d0780c", "PBED3_3D": "Sn6Br12-bfff1aae9565", "Source": "ICSD", "derived_from": 429133, "ehull": 0.28124004888413623, "hform": -0.5191925661332556, "thermodynamic_stability_level": 2, "ndim": "1D", "xc": "PBE-D3"}


unique_id: d23fd2524ba9a3641cbac4d95b3fe61d
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/Ti12F48_78737_0/Ti12F48_78737_0_new_bulk/nm", "uid": "Ti12F48-79f2e7ef751c", "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": "AB4", "spacegroup": "Pnma", "spgnum": 62, "pointgroup": "mmm", "crystal_type": "AB4-62-c", "efermi": 0.4969231033400716, "gap": 4.212451241677215, "vbm": -1.609302517498536, "cbm": 2.6031487241786793, "gap_dir": 4.212963633205285, "gap_dir_nosoc": 4.214655120247013, "gap_nosoc": 4.214139113935002, "asr_id": "79f2e7ef751c6d46631d31fdd57ed89d", "PBE_1D": "Ti3F12-f3f0efffdaea", "PBED3_1D": "Ti3F12-bf136ec937e7", "Source": "ICSD", "derived_from": 78737, "s0_exp": 0.0, "s1_exp": 0.93, "s2_exp": 0.0, "s3_exp": 0.07068300203053601, "s01_exp": 0.0, "s0_cal": 0.0, "s1_cal": 0.91, "s2_cal": 6.772360450213455e-15, "s3_cal": 0.0918476607929315, "s01_cal": 0.0, "ehull": 0.0, "hform": -3.296460439553575, "thermodynamic_stability_level": 3, "ndim": "3D", "xc": "PBE-D3"}


unique_id: 1a16e6d6f914a060a250f6e9800cc81d
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/V8S32_16797_0/nm", "uid": "V4S16-14390926776b", "ehull": -0.005820647118346067, "hform": -0.5551521072144588, "thermodynamic_stability_level": 3, "PBED3_1D": "V4S16-eedad686c37b", "PBED3_3D": "V8S32-3c7c8b92b1cf", "Source": "ICSD", "derived_from": 16797, "asr_id": "14390926776bbacdf02ea208cf421323", "minhessianeig": -4.5195137670929885e-15, "dynamic_stability_phonons": "high", "evac": 0.8716610793846102, "efermi": -3.242646320549415, "gap": 1.1018592097356215, "vbm": -3.793575925417226, "cbm": -2.6917167156816046, "gap_dir": 1.1018592097356215, "gap_dir_nosoc": 1.1023808872908778, "gap_nosoc": 1.1023808872908778, "workfunction": 4.114307399934026, "vbm_hse": -3.8960649651871373, "cbm_hse": -2.183816417632622, "gap_dir_hse": 1.7122485475545153, "gap_hse": 1.7122485475545153, "spin_axis": "z", "E_x": 0, "E_y": 0, "E_z": 0, "dE_zx": 0, "dE_zy": 0, "stoichiometry": "AB4", "spacegroup": "P-1", "spgnum": 2, "pointgroup": -1, "crystal_type": "AB4-2-i", "dynamic_stability_stiffness": "high", "c_11": 4.194796637750379e-08, "magstate": "NM", "is_magnetic": false, "nspins": 2, "ndim": "1D", "xc": "PBE"}


unique_id: d850a4b12db6bb86c25340d1130996d8
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
  {"folder": "core/2elements/ICSD/W4Cl16_165263_0/W4Cl16_165263_0_new_1D/nm", "uid": "W2Cl8-03fbcc867851", "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": -4.552590782376184, "gap": 0.4337942837630431, "vbm": -4.769487924257706, "cbm": -4.335693640494663, "gap_dir": 0.49290452456707, "gap_dir_nosoc": 0.46486435004938453, "gap_nosoc": 0.3997015318258539, "asr_id": "03fbcc867851c20a256c9b6fe3f9d7f2", "stoichiometry": "AB4", "spacegroup": "P2/m", "spgnum": 10, "pointgroup": "2/m", "crystal_type": "AB4-10-lmno", "PBE_1D": "W2Cl8-0dd5430b3f83", "PBED3_3D": "W4Cl16-834216b9d7a7", "Source": "ICSD", "derived_from": 165263, "ehull": 0.09429962102627487, "hform": -0.7058932584767212, "thermodynamic_stability_level": 3, "ndim": "1D", "xc": "PBE-D3"}


unique_id: 2089b8fcbdd8de110ffe081eb826427c
username: jensj
calculator: dftd3
calculator_parameters: {}
key_value_pairs:
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unique_id: 56e85d51d1683d4aafdb0b167f8ba610
username: jensj
key_value_pairs:
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unique_id: a76ab9a5d51b885bba2645a642874432
username: jensj
key_value_pairs:
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unique_id: 785ff498178e3a87a4277f1e1f09aa23
username: jensj
key_value_pairs:
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unique_id: a51c0bbdb4ce0e794cb58fa3e2b2119f
username: jensj
key_value_pairs:
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unique_id: dfd7fa03f5493b732a2fa3cb9fa65344
username: jensj
key_value_pairs:
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unique_id: 58e6bf8371ec23ce2a1d56f2d5b8408d
username: jensj
key_value_pairs:
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unique_id: 6ededc3133a881dbdf5142a76ca68888
username: jensj
key_value_pairs:
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unique_id: 4ab5181a25900301ca4edc863be2d12a
username: jensj
key_value_pairs:
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unique_id: 678925bc6e746e01304339307ab7db2c
username: jensj
key_value_pairs:
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unique_id: 40b492d9b26b3f403822282196171c7b
username: jensj
key_value_pairs:
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unique_id: 2992f39e313f3f8f2c80bf90146ee50c
username: jensj
key_value_pairs:
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unique_id: 7cff3ea400a7e21264e1352d7fe22153
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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unique_id: 7aaaf680eeb72294e6c27aeafa563b25
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unique_id: d276a8a906fff101f049db6acab5e3bc
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unique_id: 6e96a8dd92bd890b0aab17dcadf8eaf7
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unique_id: 80540f3fd57fc2efc2ee437c7cd12d76
username: jensj
calculator: gpaw
calculator_parameters: {}
key_value_pairs:
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unique_id: a6f4fe58790b4927fa49ba3e94a5dc9c
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unique_id: cebd029ce4428a8367d215282eee3b90
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unique_id: e46ca022f9a1cd3fd5368bb274e9c639
username: jensj
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unique_id: 51944f21eb27de6aeaf3446d4940bccb
username: jensj
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unique_id: bc735f92e4f7b26b1048f3ed39fbac64
username: jensj
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unique_id: fcf54a2a3054989089667dbd74019d6e
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unique_id: b7ff0ca1d11243407097ba4d79fde6b5
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calculator: dftd3
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username: jensj
calculator: dftd3
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calculator: dftd3
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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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unique_id: a52507e7ccd10a3cae2e003f806fdc63
username: jensj
calculator: gpaw
calculator_parameters: {}
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unique_id: ada887c44f902230a87f8616ccb48921
username: jensj
calculator: dftd3
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calculator: dftd3
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calculator: gpaw
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unique_id: ec4c4fb47448562bc83af4bdd0a85dc8
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calculator: dftd3
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