# systems

unique_id: c4cec57271557e5c1de1ca813c75156a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "F2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 5.7345049381256104, "bsse_corrected": 0.0}


unique_id: ae9fcedddef4cb769fd59fc0b860607d
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "F2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 11.402576923370361, "bsse_corrected": 0.0}


unique_id: 950325e0d402ad81b81e0a0cbc9c6927
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CO2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 11.020939111709595, "bsse_corrected": 0.0}


unique_id: a973bf68e1cd4524c47c5f220b5042f5
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CO2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 36.137374877929688, "bsse_corrected": 0.0}


unique_id: e49b804751ec668b4b8ec273635d1277
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "Na2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 4.1181440353393555, "bsse_corrected": 0.0}


unique_id: b7236022a4e84645622353f135baa2d3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "Na2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 8.2959818840026855, "bsse_corrected": 0.0}


unique_id: 52889c866caf79f7258b5b8356c5e589
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3249 characters]

key_value_pairs:
  {"name": "Si2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 9.0035560131072998, "bsse_corrected": 0.0}


unique_id: d5d1e4a91f6126cec1c94fcd9962bd20
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3249 characters]

key_value_pairs:
  {"name": "Si2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 25.929403066635132, "bsse_corrected": 0.0}


unique_id: 7c7659c2e1383e4daf2325b3038bef01
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "P2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 5.6285500526428223, "bsse_corrected": 0.0}


unique_id: 5d00be41e7c9999d78d00ea2a0ab815b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "P2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 11.240005016326904, "bsse_corrected": 0.0}


unique_id: 9dd72942cdb7eac716841253acdc5f6a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3249 characters]

key_value_pairs:
  {"name": "S2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 10.099660158157349, "bsse_corrected": 0.0}


unique_id: 40c37bdb350ae8f562df02e32ab567ae
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3249 characters]

key_value_pairs:
  {"name": "S2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 20.333278894424438, "bsse_corrected": 0.0}


unique_id: e0ced0a6617c490733574791cbf71db0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "Cl2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 7.3777070045471191, "bsse_corrected": 0.0}


unique_id: 824ac74e95b05a3aeb86309a1ff66090
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "Cl2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 14.152874946594238, "bsse_corrected": 0.0}


unique_id: fbd8a0dbfc78e0ad2ebea7c832128799
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "NaCl", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 6.5126001834869385, "bsse_corrected": 0.0}


unique_id: c3fafbc7d02a237c0e6a8f37d1200625
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "NaCl", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 13.293449878692627, "bsse_corrected": 0.0}


unique_id: b2cbd0512ae1c0bfcdeefa5e66bc2fa3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "SiO", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 7.1142528057098389, "bsse_corrected": 0.0}


unique_id: 221965ee83e7d8e1ddf50561ffab7583
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "SiO", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 21.070157051086426, "bsse_corrected": 0.0}


unique_id: 10250e8882b1fb2f202346cbfc74e5a2
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CS", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 7.0524141788482666, "bsse_corrected": 0.0}


unique_id: d2c28d3d1d79a99c4d5f7ee353525e16
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CS", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 14.030999898910522, "bsse_corrected": 0.0}


unique_id: 3258d468ed847bbadf4eb50caa14e2d3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3249 characters]

key_value_pairs:
  {"name": "SO", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 12.087685108184814, "bsse_corrected": 0.0}


unique_id: e253371c72305f1d0ad62548d29d372a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 3249 characters]

key_value_pairs:
  {"name": "SO", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 36.404175043106079, "bsse_corrected": 0.0}


unique_id: c52fd6bdb4128e4c6aad45a4f3a23222
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "ClF", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 8.5234198570251465, "bsse_corrected": 0.0}


unique_id: 48fde3e24fb3c3df208a9e9c8bfe3813
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "ClF", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 15.362480878829956, "bsse_corrected": 0.0}


unique_id: 84507c78654631dd9cbe5a512c237c81
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "Si2H6", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 36.450547933578491, "bsse_corrected": 0.0}


unique_id: 1e341775b47191e15b8a1848e6d0bdb7
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "Si2H6", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 365.76391315460205, "bsse_corrected": 0.0}


unique_id: 922ed7943f7a50a56fc4c425e5078c09
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CH3Cl", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 22.345768928527832, "bsse_corrected": 0.0}


unique_id: 40fb6919427efebfcdc69b6ff230ba71
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CH3Cl", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 133.75781893730164, "bsse_corrected": 0.0}


unique_id: dccbaaaf224b9de99b2f90183913956b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CH3SH", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 30.638919115066528, "bsse_corrected": 0.0}


unique_id: bf567d7e39e9f9be3f154c73bd55834a
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CH3SH", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 349.22865080833435, "bsse_corrected": 0.0}


unique_id: 3bc2e9d29822f067477cdbe7f9a38ad0
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "HOCl", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 11.832402944564819, "bsse_corrected": 0.0}


unique_id: ab5994fdf76d854ef85b258ed8a14e9f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "HOCl", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 78.960962057113647, "bsse_corrected": 0.0}


unique_id: dc76d20504505642bfb0e010ef2ad676
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "SO2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 12.882143974304199, "bsse_corrected": 0.0}


unique_id: f900317803473b66d7ef0e48725b5ef2
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "SO2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 84.586735963821411, "bsse_corrected": 0.0}


unique_id: d688dbf10f51fba94497254222793600
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "BF3", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 19.387140035629272, "bsse_corrected": 0.0}


unique_id: d458326dc81fba6e5db898decbdcadf3
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "BF3", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 39.931107044219971, "bsse_corrected": 0.0}


unique_id: 622efa68fadb891f38124a5875d90e79
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "BCl3", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 26.358737945556641, "bsse_corrected": 0.0}


unique_id: f63cef8bfa613227ce493318b79d6944
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "BCl3", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 75.118745088577271, "bsse_corrected": 0.0}


unique_id: ea4914b65a434d07a6d2e4c9f41dfbcc
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "AlF3", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 24.97231388092041, "bsse_corrected": 0.0}


unique_id: 87f13c4c08fde80dfb0681ffdac5f017
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "AlF3", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 47.870507001876831, "bsse_corrected": 0.0}


unique_id: ca5089ce45849339f3b2c8944048aa4b
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "AlCl3", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 24.545497179031372, "bsse_corrected": 0.0}


unique_id: 311263cb7c1d277d35a5601bcb6b4d28
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "AlCl3", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 81.622102975845337, "bsse_corrected": 0.0}


unique_id: 6d83ea0bff235d385a9cced5ec7612aa
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CF4", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 36.438730001449585, "bsse_corrected": 0.0}


unique_id: a27cd56c23fab74969fd61ddd0d75188
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CF4", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 71.933907032012939, "bsse_corrected": 0.0}


unique_id: 30c2277d23ccc632cd2c71489a4e0b21
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CCl4", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 42.451358079910278, "bsse_corrected": 0.0}


unique_id: b5737c1ec73d6e46c686b603a8d18059
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CCl4", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 127.45231318473816, "bsse_corrected": 0.0}


unique_id: 6b708d96f5eefdee8aed146bf61827cc
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "OCS", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 13.732535123825073, "bsse_corrected": 0.0}


unique_id: 219420fb9d54d5d9bbdd473502e27f48
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "OCS", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 59.396045923233032, "bsse_corrected": 0.0}


unique_id: f34140a8a25af227895b2a749db4b194
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CS2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 13.484292984008789, "bsse_corrected": 0.0}


unique_id: 41c41a9c53c191dd8b6e83eaee9aaa74
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "CS2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 13.254851102828979, "bsse_corrected": 0.0}


unique_id: 23c376ed8e1d7c7628aebca20dfbf6be
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "COF2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 26.885370016098022, "bsse_corrected": 0.0}


unique_id: df96d07f4e75fc50f8c19c24a1c0970f
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "COF2", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 120.80617809295654, "bsse_corrected": 0.0}


unique_id: 5564527cf5f3479ad3e6004ca9bd3f62
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "SiF4", "basis": "tight", "relativistic": "atomic_zora", "relaxed": false, "calculator_version": 81213.0, "project": "g2", "time": 35.071233987808228, "bsse_corrected": 0.0}


unique_id: 878ad5dea5e9ae7f543667c3bc4f8691
username: dulak
calculator: aims
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 2976 characters]

key_value_pairs:
  {"name": "SiF4", "basis": "tight", "relativistic": "atomic_zora", "relaxed": true, "calculator_version": 81213.0, "project": "g2", "time": 73.548525094985962, "bsse_corrected": 0.0}


unique_id: d04ef7027150503e06deb4c68d72a164
username: dulak
calculator: aims
data: null
calculator_parameters:
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key_value_pairs:
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key_value_pairs:
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key_value_pairs:
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unique_id: b3ddc484f06df78d078df9fa90a02ba2
username: dulak
calculator: gpaw
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[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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key_value_pairs:
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key_value_pairs:
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username: dulak
calculator: gpaw
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calculator_parameters:
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key_value_pairs:
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unique_id: 32238356bce3817a97fa68b138e96c75
username: dulak
calculator: gpaw
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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unique_id: 127a27875b71702999d72246af557427
username: dulak
calculator: gpaw
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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unique_id: 59f29b7db460aaa29fdc3d9668c2f416
username: dulak
calculator: gpaw
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calculator_parameters:
[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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username: dulak
calculator: gpaw
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calculator_parameters:
[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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unique_id: 876999743c6c7e1691b2012ccd2de254
username: dulak
calculator: gpaw
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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unique_id: 8f3491ccbf1217685f1b5316d1f71baf
username: dulak
calculator: gpaw
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calculator_parameters:
[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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unique_id: 696a1d0b53b98c24a18711222f5e30fc
username: dulak
calculator: gpaw
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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username: dulak
calculator: gpaw
data: null
calculator_parameters:
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key_value_pairs:
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unique_id: 34e498ba6a6635cc5c26a40f95a475e3
username: dulak
calculator: gpaw
data: null
calculator_parameters:
[cell repeats an earlier one in this file: 512 characters]

key_value_pairs:
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unique_id: 7cb31aadd02e25ee1d01fbc7ccd34e49
username: dulak
calculator: gpaw
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calculator_parameters:
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key_value_pairs:
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key_value_pairs:
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username: dulak
calculator: nwchem
data: null
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