# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/559d907f-adf8-4707-932b-cb0754df8616/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [First-principles lattice thermal conductivity calculation for Ca2B6O11 / P2_1/c (14) / materials id 27657](https://mdr.nims.go.jp/datasets/e42bedcf-940a-4f73-ac7b-de005a2e24cc) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, -0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.584850470452357, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: B # 20 coordinates: [ 0.239926909999998, 0.884336580000000, 0.122650289999996 ] mass: 10.811000 reduced_to: 20 - symbol: B # 21 coordinates: [ 0.803131190000005, 0.763581340000002, 0.691858260000003 ] mass: 10.811000 reduced_to: 21 - symbol: B # 22 coordinates: [ 0.196868809999995, 0.263581340000002, 0.808141739999997 ] mass: 10.811000 reduced_to: 22 - symbol: B # 23 coordinates: [ 0.196868809999995, 0.236418659999998, 0.308141739999997 ] mass: 10.811000 reduced_to: 23 - symbol: B # 24 coordinates: [ 0.803131190000005, 0.736418659999998, 0.191858260000003 ] mass: 10.811000 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.072571190000005, 0.302999119999997, 0.653962440000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.855887190000006, 0.806326110000003, 0.554921440000002 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.144112809999994, 0.306326110000003, 0.945078559999998 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.144112809999994, 0.193673889999997, 0.445078559999998 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.855887190000006, 0.693673889999997, 0.054921440000002 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.112467260000001, 0.864685639999996, 0.527036720000003 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.887532739999999, 0.364685639999996, 0.972963279999997 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.887532739999999, 0.135314360000004, 0.472963279999997 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.777073219999998, 0.624209390000004, 0.692870459999996 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.222926780000002, 0.124209390000004, 0.807129540000004 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.222926780000002, 0.375790609999996, 0.307129540000004 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.777073219999998, 0.875790609999996, 0.192870459999996 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.326847210000000, 0.535509000000005, 0.766837399999999 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.673152790000000, 0.035509000000005, 0.733162600000001 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.673152790000000, 0.464490999999995, 0.233162600000001 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.326847210000000, 0.964490999999995, 0.266837400000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.635745680000000, 0.819371600000002, 0.650268280000004 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.364254320000000, 0.319371600000002, 0.849731719999996 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.364254320000000, 0.180628399999998, 0.349731719999996 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.635745680000000, 0.680628399999998, 0.150268280000004 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.601102479999998, 0.879887550000000, 0.902293159999996 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.398897520000002, 0.379887550000000, 0.597706840000004 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.398897520000002, 0.120112450000000, 0.097706840000004 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.601102479999998, 0.620112450000000, 0.402293159999996 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.927428809999995, 0.802999119999997, 0.846037560000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.112467260000001, 0.635314360000004, 0.027036720000003 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.072571190000005, 0.197000880000003, 0.153962440000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.927428809999995, 0.697000880000003, 0.346037560000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.346044209999999, 0.726503730000002, 0.638991639999997 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.653955790000001, 0.226503730000002, 0.861008360000003 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.653955790000001, 0.273496269999998, 0.361008360000003 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.346044209999999, 0.773496269999998, 0.138991639999997 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.218457489999997, 0.949414359999976, 0.963627899999995 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.080197429999999, 0.847058459999999, 0.127877799999996 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.781542510000003, 0.050585640000024, 0.036372100000005 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.218457489999997, 0.550585640000024, 0.463627899999995 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.397202360000003, 0.942717499999988, 0.637251530000005 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.602797639999997, 0.442717499999988, 0.862748469999995 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.602797639999997, 0.057282500000012, 0.362748469999995 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.397202360000003, 0.557282500000012, 0.137251530000005 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.080197429999999, 0.652941540000001, 0.627877799999996 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.919802570000001, 0.152941540000001, 0.872122200000004 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.919802570000001, 0.347058459999999, 0.372122200000004 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.781542510000003, 0.449414359999976, 0.536372100000005 ] mass: 15.999400 reduced_to: 68 - symbol: Ca # 69 coordinates: [ 0.585344870000003, 0.838517150000002, 0.358233419999999 ] mass: 40.078000 reduced_to: 69 - symbol: Ca # 70 coordinates: [ 0.414655129999997, 0.338517150000002, 0.141766580000001 ] mass: 40.078000 reduced_to: 70 - symbol: Ca # 71 coordinates: [ 0.414655129999997, 0.161482849999998, 0.641766580000001 ] mass: 40.078000 reduced_to: 71 - symbol: Ca # 72 coordinates: [ 0.585344870000003, 0.661482849999998, 0.858233419999999 ] mass: 40.078000 reduced_to: 72 - symbol: Ca # 73 coordinates: [ 0.974842350000002, 0.508305530000003, 0.219850310000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.025157649999998, 0.008305530000003, 0.280149690000000 ] mass: 40.078000 reduced_to: 74 - symbol: Ca # 75 coordinates: [ 0.025157649999998, 0.491694469999997, 0.780149690000000 ] mass: 40.078000 reduced_to: 75 - symbol: Ca # 76 coordinates: [ 0.974842350000002, 0.991694469999997, 0.719850310000000 ] mass: 40.078000 reduced_to: 76nac: born_effective_charge: - # 1 (B) - [ 2.465291041052632, -0.251285690000000, 0.248674320000000 ] - [ 0.191260870000000, 2.395688789473684, 0.270900910000000 ] - [ 0.164913101052632, 0.136005720000000, 2.390798139473684 ] - # 2 (B) - [ 1.166652441052632, 0.554549580000000, 0.293854250000000 ] - [ 0.593988550000000, 2.351876499473684, -0.234346060000000 ] - [ 0.357726091052632, -0.192141570000000, 2.565673179473685 ] - # 3 (B) - [ 1.166652441052632, -0.554549580000000, 0.293854250000000 ] - [ -0.593988550000000, 2.351876499473684, 0.234346060000000 ] - [ 0.357726091052632, 0.192141570000000, 2.565673179473685 ] - # 4 (B) - [ 1.166652441052632, 0.554549580000000, 0.293854250000000 ] - [ 0.593988550000000, 2.351876499473684, -0.234346060000000 ] - [ 0.357726091052632, -0.192141570000000, 2.565673179473685 ] - # 5 (B) - [ 1.166652441052632, -0.554549580000000, 0.293854250000000 ] - [ -0.593988550000000, 2.351876499473684, 0.234346060000000 ] - [ 0.357726091052632, 0.192141570000000, 2.565673179473685 ] - # 6 (B) - [ 2.577960571052632, -0.319833500000000, 0.807197550000000 ] - [ -0.213999250000000, 2.647371479473684, 0.112572160000000 ] - [ 0.842341971052632, 0.062303330000000, 1.116273939473684 ] - # 7 (B) - [ 2.577960571052632, 0.319833500000000, 0.807197550000000 ] - [ 0.213999250000000, 2.647371479473684, -0.112572160000000 ] - [ 0.842341971052632, -0.062303330000000, 1.116273939473684 ] - # 8 (B) - [ 2.577960571052632, -0.319833500000000, 0.807197550000000 ] - [ -0.213999250000000, 2.647371479473684, 0.112572160000000 ] - [ 0.842341971052632, 0.062303330000000, 1.116273939473684 ] - # 9 (B) - [ 2.577960571052632, 0.319833500000000, 0.807197550000000 ] - [ 0.213999250000000, 2.647371479473684, -0.112572160000000 ] - [ 0.842341971052632, -0.062303330000000, 1.116273939473684 ] - # 10 (B) - [ 2.465291041052632, 0.251285690000000, 0.248674320000000 ] - [ -0.191260870000000, 2.395688789473684, -0.270900910000000 ] - [ 0.164913101052632, -0.136005720000000, 2.390798139473684 ] - # 11 (B) - [ 2.465291041052632, -0.251285690000000, 0.248674320000000 ] - [ 0.191260870000000, 2.395688789473684, 0.270900910000000 ] - [ 0.164913101052632, 0.136005720000000, 2.390798139473684 ] - # 12 (B) - [ 2.465291041052632, 0.251285690000000, 0.248674320000000 ] - [ -0.191260870000000, 2.395688789473684, -0.270900910000000 ] - [ 0.164913101052632, -0.136005720000000, 2.390798139473684 ] - # 13 (B) - [ 2.497101711052632, 0.063801230000000, 0.220587140000000 ] - [ -0.064269390000000, 2.375818049473684, 0.040395270000000 ] - [ 0.050840531052632, 0.352956490000000, 2.553889499473684 ] - # 14 (B) - [ 2.497101711052632, -0.063801230000000, 0.220587140000000 ] - [ 0.064269390000000, 2.375818049473684, -0.040395270000000 ] - [ 0.050840531052632, -0.352956490000000, 2.553889499473684 ] - # 15 (B) - [ 2.497101711052632, 0.063801230000000, 0.220587140000000 ] - [ -0.064269390000000, 2.375818049473684, 0.040395270000000 ] - [ 0.050840531052632, 0.352956490000000, 2.553889499473684 ] - # 16 (B) - [ 2.497101711052632, -0.063801230000000, 0.220587140000000 ] - [ 0.064269390000000, 2.375818049473684, -0.040395270000000 ] - [ 0.050840531052632, -0.352956490000000, 2.553889499473684 ] - # 17 (B) - [ 2.194845731052632, -0.179346650000000, 0.104280160000000 ] - [ -0.118002380000000, 2.801122479473684, 0.251183840000000 ] - [ 0.158822341052632, 0.048326890000000, 2.075381409473684 ] - # 18 (B) - [ 2.194845731052632, 0.179346650000000, 0.104280160000000 ] - [ 0.118002380000000, 2.801122479473684, -0.251183840000000 ] - [ 0.158822341052632, -0.048326890000000, 2.075381409473684 ] - # 19 (B) - [ 2.194845731052632, -0.179346650000000, 0.104280160000000 ] - [ -0.118002380000000, 2.801122479473684, 0.251183840000000 ] - [ 0.158822341052632, 0.048326890000000, 2.075381409473684 ] - # 20 (B) - [ 2.194845731052632, 0.179346650000000, 0.104280160000000 ] - [ 0.118002380000000, 2.801122479473684, -0.251183840000000 ] - [ 0.158822341052632, -0.048326890000000, 2.075381409473684 ] - # 21 (B) - [ 2.330566851052632, -0.075590690000000, -0.053154540000000 ] - [ -0.121299010000000, 2.327887169473684, 0.056166370000000 ] - [ -0.023506628947368, 0.383756370000000, 2.433595159473684 ] - # 22 (B) - [ 2.330566851052632, 0.075590690000000, -0.053154540000000 ] - [ 0.121299010000000, 2.327887169473684, -0.056166370000000 ] - [ -0.023506628947368, -0.383756370000000, 2.433595159473684 ] - # 23 (B) - [ 2.330566851052632, -0.075590690000000, -0.053154540000000 ] - [ -0.121299010000000, 2.327887169473684, 0.056166370000000 ] - [ -0.023506628947368, 0.383756370000000, 2.433595159473684 ] - # 24 (B) - [ 2.330566851052632, 0.075590690000000, -0.053154540000000 ] - [ 0.121299010000000, 2.327887169473684, -0.056166370000000 ] - [ -0.023506628947368, -0.383756370000000, 2.433595159473684 ] - # 25 (O) - [ -1.200686208947368, 0.055621720000000, -0.297654110000000 ] - [ 0.140936370000000, -1.415113450526316, -0.145200890000000 ] - [ -0.274592188947368, -0.166659450000000, -2.648503420526315 ] - # 26 (O) - [ -2.175205588947368, 0.150561800000000, 0.385366580000000 ] - [ 0.156160860000000, -1.403765810526316, -0.047808430000000 ] - [ 0.437230081052632, -0.160944330000000, -1.780886270526316 ] - # 27 (O) - [ -2.175205588947368, -0.150561800000000, 0.385366580000000 ] - [ -0.156160860000000, -1.403765810526316, 0.047808430000000 ] - [ 0.437230081052632, 0.160944330000000, -1.780886270526316 ] - # 28 (O) - [ -2.175205588947368, 0.150561800000000, 0.385366580000000 ] - [ 0.156160860000000, -1.403765810526316, -0.047808430000000 ] - [ 0.437230081052632, -0.160944330000000, -1.780886270526316 ] - # 29 (O) - [ -2.175205588947368, -0.150561800000000, 0.385366580000000 ] - [ -0.156160860000000, -1.403765810526316, 0.047808430000000 ] - [ 0.437230081052632, 0.160944330000000, -1.780886270526316 ] - # 30 (O) - [ -2.232584298947368, -0.267782760000000, -0.425182510000000 ] - [ -0.218263290000000, -1.637532230526316, 0.098523780000000 ] - [ -0.482533298947368, 0.038281220000000, -1.292615580526316 ] - # 31 (O) - [ -2.232584298947368, 0.267782760000000, -0.425182510000000 ] - [ 0.218263290000000, -1.637532230526316, -0.098523780000000 ] - [ -0.482533298947368, -0.038281220000000, -1.292615580526316 ] - # 32 (O) - [ -2.232584298947368, -0.267782760000000, -0.425182510000000 ] - [ -0.218263290000000, -1.637532230526316, 0.098523780000000 ] - [ -0.482533298947368, 0.038281220000000, -1.292615580526316 ] - # 33 (O) - [ -1.135021268947368, 0.106273950000000, 0.074815860000000 ] - [ 0.088820110000000, -2.103180970526316, -0.473272080000000 ] - [ 0.018147921052632, -0.578289640000000, -1.785945220526316 ] - # 34 (O) - [ -1.135021268947368, -0.106273950000000, 0.074815860000000 ] - [ -0.088820110000000, -2.103180970526316, 0.473272080000000 ] - [ 0.018147921052632, 0.578289640000000, -1.785945220526316 ] - # 35 (O) - [ -1.135021268947368, 0.106273950000000, 0.074815860000000 ] - [ 0.088820110000000, -2.103180970526316, -0.473272080000000 ] - [ 0.018147921052632, -0.578289640000000, -1.785945220526316 ] - # 36 (O) - [ -1.135021268947368, -0.106273950000000, 0.074815860000000 ] - [ -0.088820110000000, -2.103180970526316, 0.473272080000000 ] - [ 0.018147921052632, 0.578289640000000, -1.785945220526316 ] - # 37 (O) - [ -1.530228208947368, 0.213236880000000, -0.260523970000000 ] - [ 0.367517210000000, -2.100816980526316, 0.323223040000000 ] - [ -0.268173478947368, 0.299611760000000, -1.485493520526315 ] - # 38 (O) - [ -1.530228208947368, -0.213236880000000, -0.260523970000000 ] - [ -0.367517210000000, -2.100816980526316, -0.323223040000000 ] - [ -0.268173478947368, -0.299611760000000, -1.485493520526315 ] - # 39 (O) - [ -1.530228208947368, 0.213236880000000, -0.260523970000000 ] - [ 0.367517210000000, -2.100816980526316, 0.323223040000000 ] - [ -0.268173478947368, 0.299611760000000, -1.485493520526315 ] - # 40 (O) - [ -1.530228208947368, -0.213236880000000, -0.260523970000000 ] - [ -0.367517210000000, -2.100816980526316, -0.323223040000000 ] - [ -0.268173478947368, -0.299611760000000, -1.485493520526315 ] - # 41 (O) - [ -2.004107398947368, 0.668024220000000, 0.127166970000000 ] - [ 0.597423710000000, -1.708332170526316, -0.126984340000000 ] - [ 0.224068751052632, -0.197733150000000, -1.605697830526315 ] - # 42 (O) - [ -2.004107398947368, -0.668024220000000, 0.127166970000000 ] - [ -0.597423710000000, -1.708332170526316, 0.126984340000000 ] - [ 0.224068751052632, 0.197733150000000, -1.605697830526315 ] - # 43 (O) - [ -2.004107398947368, 0.668024220000000, 0.127166970000000 ] - [ 0.597423710000000, -1.708332170526316, -0.126984340000000 ] - [ 0.224068751052632, -0.197733150000000, -1.605697830526315 ] - # 44 (O) - [ -2.004107398947368, -0.668024220000000, 0.127166970000000 ] - [ -0.597423710000000, -1.708332170526316, 0.126984340000000 ] - [ 0.224068751052632, 0.197733150000000, -1.605697830526315 ] - # 45 (O) - [ -1.022531678947368, -0.189111370000000, -0.278771880000000 ] - [ -0.255554040000000, -1.446948880526316, -0.171703510000000 ] - [ -0.172338868947368, -0.128711450000000, -2.335399240526316 ] - # 46 (O) - [ -1.022531678947368, 0.189111370000000, -0.278771880000000 ] - [ 0.255554040000000, -1.446948880526316, 0.171703510000000 ] - [ -0.172338868947368, 0.128711450000000, -2.335399240526316 ] - # 47 (O) - [ -1.022531678947368, -0.189111370000000, -0.278771880000000 ] - [ -0.255554040000000, -1.446948880526316, -0.171703510000000 ] - [ -0.172338868947368, -0.128711450000000, -2.335399240526316 ] - # 48 (O) - [ -1.022531678947368, 0.189111370000000, -0.278771880000000 ] - [ 0.255554040000000, -1.446948880526316, 0.171703510000000 ] - [ -0.172338868947368, 0.128711450000000, -2.335399240526316 ] - # 49 (O) - [ -1.200686208947368, -0.055621720000000, -0.297654110000000 ] - [ -0.140936370000000, -1.415113450526316, 0.145200890000000 ] - [ -0.274592188947368, 0.166659450000000, -2.648503420526315 ] - # 50 (O) - [ -2.232584298947368, 0.267782760000000, -0.425182510000000 ] - [ 0.218263290000000, -1.637532230526316, -0.098523780000000 ] - [ -0.482533298947368, -0.038281220000000, -1.292615580526316 ] - # 51 (O) - [ -1.200686208947368, -0.055621720000000, -0.297654110000000 ] - [ -0.140936370000000, -1.415113450526316, 0.145200890000000 ] - [ -0.274592188947368, 0.166659450000000, -2.648503420526315 ] - # 52 (O) - [ -1.200686208947368, 0.055621720000000, -0.297654110000000 ] - [ 0.140936370000000, -1.415113450526316, -0.145200890000000 ] - [ -0.274592188947368, -0.166659450000000, -2.648503420526315 ] - # 53 (O) - [ -1.427304788947368, -0.149459560000000, -0.396194930000000 ] - [ -0.143520150000000, -2.540447270526316, 0.243592940000000 ] - [ -0.379840428947368, 0.197005410000000, -0.957945540526316 ] - # 54 (O) - [ -1.427304788947368, 0.149459560000000, -0.396194930000000 ] - [ 0.143520150000000, -2.540447270526316, -0.243592940000000 ] - [ -0.379840428947368, -0.197005410000000, -0.957945540526316 ] - # 55 (O) - [ -1.427304788947368, -0.149459560000000, -0.396194930000000 ] - [ -0.143520150000000, -2.540447270526316, 0.243592940000000 ] - [ -0.379840428947368, 0.197005410000000, -0.957945540526316 ] - # 56 (O) - [ -1.427304788947368, 0.149459560000000, -0.396194930000000 ] - [ 0.143520150000000, -2.540447270526316, -0.243592940000000 ] - [ -0.379840428947368, -0.197005410000000, -0.957945540526316 ] - # 57 (O) - [ -1.066644558947368, -0.410461820000000, -0.017858900000000 ] - [ -0.541306170000000, -2.006171650526316, 0.515169620000000 ] - [ -0.035923308947368, 0.396244010000000, -1.670286440526315 ] - # 58 (O) - [ -1.912374218947368, -0.313080810000000, -0.120183300000000 ] - [ -0.329030220000000, -1.824371030526316, -0.463867380000000 ] - [ -0.158933848947368, -0.469923680000000, -1.341338070526315 ] - # 59 (O) - [ -1.066644558947368, -0.410461820000000, -0.017858900000000 ] - [ -0.541306170000000, -2.006171650526316, 0.515169620000000 ] - [ -0.035923308947368, 0.396244010000000, -1.670286440526315 ] - # 60 (O) - [ -1.066644558947368, 0.410461820000000, -0.017858900000000 ] - [ 0.541306170000000, -2.006171650526316, -0.515169620000000 ] - [ -0.035923308947368, -0.396244010000000, -1.670286440526315 ] - # 61 (O) - [ -2.126027618947368, -0.454443330000000, -0.617698120000000 ] - [ -0.532228360000000, -1.923434550526316, -0.175932080000000 ] - [ -0.636498768947368, -0.167166900000000, -1.154828200526316 ] - # 62 (O) - [ -2.126027618947368, 0.454443330000000, -0.617698120000000 ] - [ 0.532228360000000, -1.923434550526316, 0.175932080000000 ] - [ -0.636498768947368, 0.167166900000000, -1.154828200526316 ] - # 63 (O) - [ -2.126027618947368, -0.454443330000000, -0.617698120000000 ] - [ -0.532228360000000, -1.923434550526316, -0.175932080000000 ] - [ -0.636498768947368, -0.167166900000000, -1.154828200526316 ] - # 64 (O) - [ -2.126027618947368, 0.454443330000000, -0.617698120000000 ] - [ 0.532228360000000, -1.923434550526316, 0.175932080000000 ] - [ -0.636498768947368, 0.167166900000000, -1.154828200526316 ] - # 65 (O) - [ -1.912374218947368, 0.313080810000000, -0.120183300000000 ] - [ 0.329030220000000, -1.824371030526316, 0.463867380000000 ] - [ -0.158933848947368, 0.469923680000000, -1.341338070526315 ] - # 66 (O) - [ -1.912374218947368, -0.313080810000000, -0.120183300000000 ] - [ -0.329030220000000, -1.824371030526316, -0.463867380000000 ] - [ -0.158933848947368, -0.469923680000000, -1.341338070526315 ] - # 67 (O) - [ -1.912374218947368, 0.313080810000000, -0.120183300000000 ] - [ 0.329030220000000, -1.824371030526316, 0.463867380000000 ] - [ -0.158933848947368, 0.469923680000000, -1.341338070526315 ] - # 68 (O) - [ -1.066644558947368, 0.410461820000000, -0.017858900000000 ] - [ 0.541306170000000, -2.006171650526316, -0.515169620000000 ] - [ -0.035923308947368, -0.396244010000000, -1.670286440526315 ] - # 69 (Ca) - [ 2.352158571052632, -0.286863490000000, 0.212000530000000 ] - [ -0.198480670000000, 2.546605429473684, 0.007422400000000 ] - [ 0.136654511052632, -0.064897190000000, 2.547163329473685 ] - # 70 (Ca) - [ 2.352158571052632, 0.286863490000000, 0.212000530000000 ] - [ 0.198480670000000, 2.546605429473684, -0.007422400000000 ] - [ 0.136654511052632, 0.064897190000000, 2.547163329473685 ] - # 71 (Ca) - [ 2.352158571052632, -0.286863490000000, 0.212000530000000 ] - [ -0.198480670000000, 2.546605429473684, 0.007422400000000 ] - [ 0.136654511052632, -0.064897190000000, 2.547163329473685 ] - # 72 (Ca) - [ 2.352158571052632, 0.286863490000000, 0.212000530000000 ] - [ 0.198480670000000, 2.546605429473684, -0.007422400000000 ] - [ 0.136654511052632, 0.064897190000000, 2.547163329473685 ] - # 73 (Ca) - [ 2.248138921052632, 0.020925610000000, -0.006721100000000 ] - [ -0.110758970000000, 2.663745099473684, -0.147368140000000 ] - [ 0.041595521052632, -0.123593150000000, 2.376164679473685 ] - # 74 (Ca) - [ 2.248138921052632, -0.020925610000000, -0.006721100000000 ] - [ 0.110758970000000, 2.663745099473684, 0.147368140000000 ] - [ 0.041595521052632, 0.123593150000000, 2.376164679473685 ] - # 75 (Ca) - [ 2.248138921052632, 0.020925610000000, -0.006721100000000 ] - [ -0.110758970000000, 2.663745099473684, -0.147368140000000 ] - [ 0.041595521052632, -0.123593150000000, 2.376164679473685 ] - # 76 (Ca) - [ 2.248138921052632, -0.020925610000000, -0.006721100000000 ] - [ 0.110758970000000, 2.663745099473684, 0.147368140000000 ] - [ 0.041595521052632, 0.123593150000000, 2.376164679473685 ] dielectric_constant: - [ 2.835282840000000, 0.000000000000000, 0.112977360000000 ] - [ 0.000000000000000, 3.003498560000000, 0.000000000000000 ] - [ 0.112977320000000, 0.000000000000000, 2.865954100000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0140522307817081, 0.0102519607874162, 0.0244424243902052 ] - [ -0.0165193912300933, -0.0242030297594893, -0.0064283017857278 ] - [ 0.0053775092599605, -0.0241473046339921, 0.0169702702710423 ] - [ 0.0127135217323231, 0.0105961008965293, 0.0250217707397442 ] - [ 0.0258242317363400, -0.0021392396823815, -0.0151172983303609 ] - [ -0.0143144527660248, -0.0001793906703200, 0.0263640714040273 ] - [ 0.0198178774660991, 0.0201248843903997, -0.0101114173591901 ] - [ -0.0239647224532942, -0.0177692252978303, -0.0031538405241110 ] - [ 0.0004151594641615, -0.0142669250069639, -0.0263871653169677 ] - [ 0.0049692923478078, 0.0291707369388764, -0.0049370274462364 ] - [ -0.0286688750163329, 0.0088371480416506, 0.0000204887244857 ] - [ 0.0297620838722061, 0.0030389153062693, -0.0022323434648569 ] - [ 0.0185614203466207, 0.0164986801568654, -0.0168305444890387 ] - [ 0.0183476810839900, 0.0217339312769428, -0.0095393306939913 ] - [ 0.0282022207697425, 0.0097842776798526, -0.0029837315459410 ] - [ -0.0026489794031076, 0.0167851981188228, 0.0247232690442381 ] - [ 0.0078824149434667, 0.0185689989381047, -0.0222049501934969 ] - [ 0.0082006097955966, -0.0231098893263866, -0.0172824481570907 ] - [ 0.0158363026672141, -0.0160391953981169, -0.0197978718253607 ] - [ -0.0276538106167419, -0.0063439179831637, -0.0097478953111051 ] - [ -0.0195084331343690, 0.0159349376299378, 0.0162941338944986 ] - [ 0.0118242448889257, 0.0016593560071786, 0.0275215146830285 ] - [ 0.0292796207607550, -0.0032887986725309, 0.0056469116690384 ] - [ -0.0247977075836200, -0.0168815175235420, -0.0002967569706301 ] - [ -0.0088821706662339, -0.0280070015209892, 0.0060592829657644 ] - [ 0.0079241916680754, 0.0071700785074061, -0.0280320737835294 ] - [ -0.0142181757548482, 0.0259963541344635, 0.0046939375709319 ] - [ -0.0046198552301641, 0.0296149956918390, 0.0012684509547793 ] - [ -0.0089406076093585, -0.0116262454979618, -0.0261705168309035 ] - [ 0.0264503130406808, -0.0006187560301407, -0.0141420677775619 ] - [ 0.0177213092641949, -0.0112398618542559, 0.0214387663698265 ] - [ 0.0059592683830272, -0.0293764792892301, 0.0012286516627937 ] - [ 0.0125655020029592, 0.0178918142468115, 0.0205424229917316 ] - [ -0.0218219795662224, 0.0203752600801674, -0.0029410855949647 ] - [ 0.0213343533846346, -0.0120491367878588, 0.0173107962938451 ] - [ 0.0143989111196838, -0.0040586053406043, 0.0260038282038754 ] - [ -0.0183370261359555, 0.0212922635421535, 0.0105068066385922 ] - [ -0.0200176462544598, -0.0217089522738229, 0.0052929414888312 ] - [ 0.0261685359740323, -0.0141700863881795, 0.0037968904023304 ] - [ 0.0231041856763017, -0.0148972888580433, 0.0120111360376526 ] - [ 0.0035744776850152, -0.0091479756219994, -0.0283467396943393 ] - [ -0.0282781201875846, -0.0089070558791609, 0.0045839147267401 ] - [ 0.0222521959552382, -0.0155033609026626, -0.0128251930157590 ] - [ -0.0007054660750279, -0.0293646257562172, 0.0061009074582632 ] - [ 0.0264725808779671, -0.0118700358585809, -0.0076357521159017 ] - [ 0.0290425563421945, -0.0036805847128096, 0.0065561587291867 ] - [ -0.0199943039404627, -0.0217288963987114, -0.0052993274318977 ] - [ 0.0157944995946740, 0.0157033427320605, -0.0200982290163408 ] - [ 0.0076665013100692, 0.0175022390563538, 0.0231278270850711 ] - [ 0.0197778772545556, -0.0133508049357180, 0.0181821775063422 ] - [ 0.0273778676965819, 0.0121587284211976, -0.0016179256991641 ] - [ -0.0271556758457524, 0.0025794339326358, 0.0124866244416811 ] - [ -0.0203070575182951, 0.0060617608992623, -0.0212338990707979 ] - [ 0.0012338853337200, 0.0008093045353698, 0.0299636872422648 ] - [ 0.0222071721307178, 0.0182827384700879, 0.0085195645423365 ] - [ 0.0042824430260974, 0.0247547034274473, -0.0163971137688118 ] - [ -0.0090304656851167, 0.0161025088899606, 0.0236465620536828 ] - [ 0.0196259344895911, 0.0220911097903271, -0.0051774089699377 ] - [ -0.0157204911294814, 0.0208047970203645, -0.0148332929449037 ] - [ -0.0106654313414253, -0.0090992413941804, 0.0265226767192110 ] - [ -0.0189458202295962, 0.0155484892753840, -0.0173002999130389 ] - [ -0.0017968673930064, 0.0194576001132205, 0.0227634150646592 ] - [ -0.0148766819307081, -0.0066220837121868, 0.0251958794655264 ] - [ -0.0156273185716789, -0.0178549813956027, -0.0183571935115894 ] - [ -0.0192172487642745, -0.0224816541592271, -0.0050271837242032 ] - [ -0.0213134435448472, -0.0023317129515761, 0.0209833324086539 ] - [ 0.0211029746021453, -0.0022864392231520, 0.0211999211937225 ] - [ 0.0079467938374120, 0.0138763874804807, -0.0253829536933201 ] - [ -0.0252770740497442, 0.0160975757409204, 0.0013919708147380 ] - [ 0.0155540343052380, -0.0111196103761362, -0.0231176616878612 ] - [ 0.0141087239803737, 0.0210756811140735, -0.0160237190821455 ] - [ 0.0059333750810658, 0.0153994405450980, -0.0250529896628202 ] - [ 0.0114234427647252, -0.0277182906987804, -0.0010960456828754 ] - [ 0.0230551114474492, -0.0087098105943810, -0.0171055849229339 ] - [ 0.0177150837743465, -0.0126903695741621, -0.0206186887783648 ] - [ -0.0083663677963658, -0.0204294883689898, 0.0203135396934470 ] - # 2 - [ -0.0029465020964119, 0.0254859453112766, -0.0155494281884081 ] - [ 0.0286913191310010, -0.0020638558002492, 0.0085175528034076 ] - [ 0.0158607431274338, 0.0006835279157283, -0.0254552473379062 ] - [ 0.0198965971738053, -0.0188393030032145, 0.0122149941979681 ] - [ 0.0265140532622107, 0.0132262969203821, 0.0046978771144577 ] - [ 0.0292946485266419, 0.0058866689609172, 0.0026778155733904 ] - [ -0.0003123986525324, -0.0256824313693528, -0.0155021006976597 ] - [ 0.0182468402612166, -0.0238126504660388, -0.0001024610360511 ] - [ -0.0218103374778170, -0.0205791489263753, -0.0008987817142082 ] - [ -0.0149794756898702, -0.0226851696532370, -0.0126885139342810 ] - [ 0.0056249332151796, 0.0071388664807633, -0.0285901506063645 ] - [ -0.0165533982735327, -0.0176091333569831, -0.0177736723277377 ] - [ 0.0080677879212682, -0.0044477823975322, 0.0285504471033580 ] - [ 0.0013790364624273, 0.0226544530893059, 0.0196182061784388 ] - [ -0.0196464319251308, 0.0022119782318876, 0.0225637954456438 ] - [ 0.0016908013628682, 0.0297273219550782, 0.0036643580789066 ] - [ 0.0023183459939955, -0.0278615724979979, 0.0108792485857678 ] - [ -0.0297810600897715, 0.0004472376487164, 0.0035900471326973 ] - [ 0.0172834806542265, -0.0011213715099323, -0.0244953836959475 ] - [ -0.0007052089315950, 0.0198170092439987, 0.0225119707041847 ] - [ 0.0093276867488486, 0.0118829900536001, 0.0259188890059237 ] - [ 0.0158351001746825, -0.0184746966012332, 0.0175480821729940 ] - [ -0.0031729577078783, -0.0162045570022004, -0.0250468495373461 ] - [ -0.0160388640447511, -0.0170643171806884, -0.0187500378482512 ] - 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[ 0.6372786399999999, 0.9678417100000000, 1.4594229399999998 ] - [ 0.7021703700000000, -1.5166139100000000, -0.9876135400000000 ] - [ 0.3673105600000000, 0.3678930200000000, 1.5737900700000000 ] - [ -0.8167822200000000, 1.5325620800000002, 1.1513292300000002 ] - [ 0.5661413700000000, -0.8278773500000000, 0.5141663300000000 ] - [ -1.1034589600000000, -1.6026259400000000, -0.5010799600000000 ] - [ -0.6786766300000000, 1.6477423800000000, -0.0409703000000000 ] - [ -0.8717593499999999, 0.1609752800000000, -0.4759099600000000 ] - [ 0.2492599300000000, 0.8772573600000000, -0.9603497400000001 ] - [ 1.0321827699999999, 1.7007017300000000, 0.1372217100000000 ] - [ 0.0907367900000000, -0.3234315300000000, 0.4348005300000000 ] - [ 0.6501492099999999, -0.1914438400000000, -0.2347303600000000 ] - [ 0.5736528599999999, 0.6372994100000000, -0.3838021300000000 ] - [ -0.3290130900000000, -0.2589528300000000, -0.9262618100000000 ] - [ -1.1239067400000000, -0.8635665900000000, -0.2172950900000000 ] - [ -0.8725284400000001, -0.5579093600000000, -0.0594011500000000 ] - 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