# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/2dab7113-c578-4d15-a2d8-4ac93a8f5fc9/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 Cs4Ba(PO3)6 / P31c (159) / materials id 560944](https://mdr.nims.go.jp/datasets/37c3950e-74c5-447d-a2c7-7be3931f9363) ## Fulltext phonopy: version: "2.24.2" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P31c" number: 159 Hall_symbol: "P 3 -2c"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, 2 ]primitive_cell: lattice: - [ 11.515689018527096, 0.000000000000000, 0.000000000000000 ] # a - [ -5.757844509263548, 9.972879232125955, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.114243940000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.761881213333333, 0.991928276666661, 0.987357970000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.991928276666661, 0.761881213333333, 0.487357970000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.769952936666672, 0.008071723333339, 0.487357970000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.230047063333328, 0.238118786666667, 0.987357970000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.238118786666667, 0.230047063333328, 0.487357970000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.008071723333339, 0.769952936666672, 0.987357970000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.249891889999995 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.749891889999995 ] mass: 132.905452 - symbol: Ba # 9 coordinates: [ 0.333333333333333, 0.666666666666667, 0.238652680000005 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.738652680000005 ] mass: 137.327000 - symbol: P # 11 coordinates: [ 0.004975263333332, 0.455655766666667, 0.506798539999995 ] mass: 30.973762 - symbol: P # 12 coordinates: [ 0.693257963333333, 0.716725546666660, 0.254253579999999 ] mass: 30.973762 - symbol: P # 13 coordinates: [ 0.549319496666664, 0.544344233333333, 0.006798539999995 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.716725546666660, 0.693257963333333, 0.754253579999999 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.455655766666667, 0.004975263333332, 0.006798539999995 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.023467583333328, 0.306742036666667, 0.254253579999999 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.976532416666672, 0.283274453333340, 0.754253579999999 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.450680503333336, 0.995024736666668, 0.506798539999995 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.283274453333340, 0.976532416666672, 0.254253579999999 ] mass: 30.973762 - symbol: P # 20 coordinates: [ 0.544344233333333, 0.549319496666664, 0.506798539999995 ] mass: 30.973762 - symbol: P # 21 coordinates: [ 0.995024736666668, 0.450680503333336, 0.006798539999995 ] mass: 30.973762 - symbol: P # 22 coordinates: [ 0.306742036666667, 0.023467583333328, 0.754253579999999 ] mass: 30.973762 - symbol: O # 23 coordinates: [ 0.980240973333329, 0.321582636666666, 0.419546690000004 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.321582636666666, 0.980240973333329, 0.919546690000004 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.425546833333332, 0.048607516666663, 0.165555539999997 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.574453166666668, 0.623060683333331, 0.665555539999997 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.678417363333334, 0.658658336666663, 0.419546690000004 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.658658336666663, 0.678417363333334, 0.919546690000004 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.048607516666663, 0.425546833333332, 0.665555539999997 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.546519213333331, 0.421042716666662, 0.950360029999998 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.125476496666668, 0.578957283333338, 0.450360029999998 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.208078433333328, 0.048292856666663, 0.223739030000002 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.341341663333337, 0.019759026666671, 0.419546690000004 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.451121193333331, 0.872981806666662, 0.017522640000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.453480786666669, 0.874523503333332, 0.450360029999998 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.048292856666663, 0.208078433333328, 0.723739030000002 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.791921566666672, 0.840214423333335, 0.723739030000002 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.578139386666669, 0.127018193333338, 0.517522640000000 ] mass: 15.999400 - symbol: O # 39 coordinates: [ 0.784033803333331, 0.611777886666661, 0.735417799999996 ] mass: 15.999400 - symbol: O # 40 coordinates: [ 0.019759026666671, 0.341341663333337, 0.919546690000004 ] mass: 15.999400 - symbol: O # 41 coordinates: [ 0.421860613333331, 0.548878806666669, 0.017522640000000 ] mass: 15.999400 - symbol: O # 42 coordinates: [ 0.578957283333338, 0.125476496666668, 0.950360029999998 ] mass: 15.999400 - symbol: O # 43 coordinates: [ 0.548878806666669, 0.421860613333331, 0.517522640000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.421042716666662, 0.546519213333331, 0.450360029999998 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.840214423333335, 0.791921566666672, 0.223739030000002 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.376939316666669, 0.951392483333337, 0.665555539999997 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.172255916666671, 0.388222113333339, 0.235417799999996 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.872981806666662, 0.451121193333331, 0.517522640000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.874523503333332, 0.453480786666669, 0.950360029999998 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.827744083333329, 0.215966196666669, 0.735417799999996 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.215966196666669, 0.827744083333329, 0.235417799999996 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.951392483333337, 0.376939316666669, 0.165555539999997 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.388222113333339, 0.172255916666671, 0.735417799999996 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.127018193333338, 0.578139386666669, 0.017522640000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.623060683333331, 0.574453166666668, 0.165555539999997 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.611777886666661, 0.784033803333331, 0.235417799999996 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.159785576666665, 0.951707143333337, 0.723739030000002 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.951707143333337, 0.159785576666665, 0.223739030000002 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.086838051843111, 0.050135972607523, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.100271945215046, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109718371220158 ] # c*unit_cell: lattice: - [ 11.515689018527096, 0.000000000000000, 0.000000000000000 ] # a - [ -5.757844509263548, 9.972879232125955, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.114243940000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.761881213333333, 0.991928276666661, 0.987357970000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.991928276666661, 0.761881213333333, 0.487357970000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.769952936666672, 0.008071723333339, 0.487357970000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.230047063333328, 0.238118786666667, 0.987357970000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.238118786666667, 0.230047063333328, 0.487357970000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.008071723333339, 0.769952936666672, 0.987357970000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.249891889999995 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.749891889999995 ] mass: 132.905452 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.333333333333333, 0.666666666666667, 0.238652680000005 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.666666666666667, 0.333333333333333, 0.738652680000005 ] mass: 137.327000 reduced_to: 10 - symbol: P # 11 coordinates: [ 0.004975263333332, 0.455655766666667, 0.506798539999995 ] mass: 30.973762 reduced_to: 11 - symbol: P # 12 coordinates: [ 0.693257963333333, 0.716725546666660, 0.254253579999999 ] mass: 30.973762 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.549319496666664, 0.544344233333333, 0.006798539999995 ] mass: 30.973762 reduced_to: 13 - symbol: P # 14 coordinates: [ 0.716725546666660, 0.693257963333333, 0.754253579999999 ] mass: 30.973762 reduced_to: 14 - symbol: P # 15 coordinates: [ 0.455655766666667, 0.004975263333332, 0.006798539999995 ] mass: 30.973762 reduced_to: 15 - symbol: P # 16 coordinates: [ 0.023467583333328, 0.306742036666667, 0.254253579999999 ] mass: 30.973762 reduced_to: 16 - symbol: P # 17 coordinates: [ 0.976532416666672, 0.283274453333340, 0.754253579999999 ] mass: 30.973762 reduced_to: 17 - symbol: P # 18 coordinates: [ 0.450680503333336, 0.995024736666668, 0.506798539999995 ] mass: 30.973762 reduced_to: 18 - symbol: P # 19 coordinates: [ 0.283274453333340, 0.976532416666672, 0.254253579999999 ] mass: 30.973762 reduced_to: 19 - symbol: P # 20 coordinates: [ 0.544344233333333, 0.549319496666664, 0.506798539999995 ] mass: 30.973762 reduced_to: 20 - symbol: P # 21 coordinates: [ 0.995024736666668, 0.450680503333336, 0.006798539999995 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.306742036666667, 0.023467583333328, 0.754253579999999 ] mass: 30.973762 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.980240973333329, 0.321582636666666, 0.419546690000004 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.321582636666666, 0.980240973333329, 0.919546690000004 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.425546833333332, 0.048607516666663, 0.165555539999997 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.574453166666668, 0.623060683333331, 0.665555539999997 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.678417363333334, 0.658658336666663, 0.419546690000004 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.658658336666663, 0.678417363333334, 0.919546690000004 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.048607516666663, 0.425546833333332, 0.665555539999997 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.546519213333331, 0.421042716666662, 0.950360029999998 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.125476496666668, 0.578957283333338, 0.450360029999998 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.208078433333328, 0.048292856666663, 0.223739030000002 ] mass: 15.999400 reduced_to: 32 - symbol: O # 33 coordinates: [ 0.341341663333337, 0.019759026666671, 0.419546690000004 ] mass: 15.999400 reduced_to: 33 - 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symbol: O # 52 coordinates: [ 0.951392483333337, 0.376939316666669, 0.165555539999997 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.388222113333339, 0.172255916666671, 0.735417799999996 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.127018193333338, 0.578139386666669, 0.017522640000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.623060683333331, 0.574453166666668, 0.165555539999997 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.611777886666661, 0.784033803333331, 0.235417799999996 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.159785576666665, 0.951707143333337, 0.723739030000002 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.951707143333337, 0.159785576666665, 0.223739030000002 ] mass: 15.999400 reduced_to: 58supercell: lattice: - [ 11.515689018527096, 0.000000000000000, 0.000000000000000 ] # a - [ -5.757844509263548, 9.972879232125955, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.228487879999999 ] # c points: - symbol: Cs # 1 coordinates: [ 0.761881213333333, 0.991928276666661, 0.493678985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.761881213333333, 0.991928276666661, 0.993678985000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.991928276666661, 0.761881213333333, 0.243678985000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.991928276666661, 0.761881213333333, 0.743678985000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.769952936666672, 0.008071723333339, 0.243678985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.769952936666672, 0.008071723333339, 0.743678985000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.230047063333328, 0.238118786666667, 0.493678985000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.230047063333328, 0.238118786666667, 0.993678985000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.238118786666667, 0.230047063333328, 0.243678985000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.238118786666667, 0.230047063333328, 0.743678985000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.008071723333339, 0.769952936666672, 0.493678985000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.008071723333339, 0.769952936666672, 0.993678985000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.666666666666667, 0.333333333333333, 0.124945944999998 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.666666666666667, 0.333333333333333, 0.624945944999997 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.333333333333333, 0.666666666666667, 0.374945944999998 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.333333333333333, 0.666666666666667, 0.874945944999997 ] mass: 132.905452 reduced_to: 15 - symbol: Ba # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.119326340000003 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.333333333333333, 0.666666666666667, 0.619326340000003 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.666666666666667, 0.333333333333333, 0.369326340000002 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.666666666666667, 0.333333333333333, 0.869326340000002 ] mass: 137.327000 reduced_to: 19 - symbol: P # 21 coordinates: [ 0.004975263333332, 0.455655766666667, 0.253399269999998 ] mass: 30.973762 reduced_to: 21 - symbol: P # 22 coordinates: [ 0.004975263333332, 0.455655766666667, 0.753399269999998 ] mass: 30.973762 reduced_to: 21 - symbol: P # 23 coordinates: [ 0.693257963333333, 0.716725546666660, 0.127126789999999 ] mass: 30.973762 reduced_to: 23 - symbol: P # 24 coordinates: [ 0.693257963333333, 0.716725546666660, 0.627126789999999 ] mass: 30.973762 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.549319496666664, 0.544344233333333, 0.003399269999998 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.549319496666664, 0.544344233333333, 0.503399269999998 ] mass: 30.973762 reduced_to: 25 - 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# 1 (Cs) - [ 1.232000470991891, -0.008340280500572, 0.021207305905037 ] - [ 0.000923039499428, 1.490050269697764, -0.003985068928519 ] - [ 0.025315412724824, -0.041071300481249, 1.310292521724137 ] - # 2 (Cs) - [ 1.428749579587788, 0.114516190310086, -0.014054823880448 ] - [ 0.105252870310089, 1.293301161101868, 0.016373531195331 ] - [ -0.048226495945638, 0.001388140286360, 1.310292521724137 ] - # 3 (Cs) - [ 1.232000470991891, 0.008340280500572, 0.021207305905037 ] - [ -0.000923039499428, 1.490050269697764, 0.003985068928519 ] - [ 0.025315412724824, 0.041071300481249, 1.310292521724137 ] - # 4 (Cs) - [ 1.428749579587788, -0.114516190310086, -0.014054823880448 ] - [ -0.105252870310089, 1.293301161101868, -0.016373531195331 ] - [ -0.048226495945638, -0.001388140286360, 1.310292521724137 ] - # 5 (Cs) - [ 1.422326060454804, -0.108961490810658, -0.007152482024589 ] - [ -0.118224810810661, 1.299724680234851, -0.020358600123850 ] - [ 0.022911083220814, -0.042459440767609, 1.310292521724137 ] - # 6 (Cs) - [ 1.422326060454804, 0.108961490810658, -0.007152482024589 ] - [ 0.118224810810661, 1.299724680234851, 0.020358600123850 ] - [ 0.022911083220814, 0.042459440767609, 1.310292521724137 ] - # 7 (Cs) - [ 1.301606520344828, 0.036364510000000, -0.000000000000000 ] - [ -0.036364510000000, 1.301606520344828, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.415832121724137 ] - # 8 (Cs) - [ 1.301606520344828, -0.036364510000000, -0.000000000000000 ] - [ 0.036364510000000, 1.301606520344828, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.415832121724137 ] - # 9 (Ba) - [ 2.869454790344827, -0.028789240000000, -0.000000000000000 ] - [ 0.028789240000000, 2.869454790344828, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.515453211724138 ] - # 10 (Ba) - [ 2.869454790344827, 0.028789240000000, -0.000000000000000 ] - [ -0.028789240000000, 2.869454790344828, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.515453211724138 ] - # 11 (P) - [ 3.087356317752144, -0.132207691715802, -0.133503813998000 ] - [ -0.154255261715806, 2.992122169604178, -0.457627188843866 ] - [ -0.011057697628576, 0.300214889229610, 3.551608701724137 ] - # 12 (P) - [ 2.900138288117087, 0.172553817165670, -0.095646021102234 ] - [ -0.124413292834329, 3.052968919239236, -0.305702231631852 ] - [ 0.096594590688120, 0.286149938653968, 3.635299861724138 ] - # 13 (P) - [ 3.087356317752144, 0.132207691715802, -0.133503813998000 ] - [ 0.154255261715806, 2.992122169604178, 0.457627188843866 ] - [ -0.011057697628576, -0.300214889229610, 3.551608701724137 ] - # 14 (P) - [ 2.993915802947475, -0.070270819403068, -0.216922888035658 ] - [ 0.226696290596934, 2.959191404408848, -0.235682999861364 ] - [ 0.199515820821638, 0.226728338731055, 3.635299861724138 ] - # 15 (P) - [ 3.139972804098615, -0.123877119159855, -0.329564864002242 ] - [ -0.101829549159858, 2.939505683257707, -0.344431288846315 ] - [ 0.265522569481465, 0.140531197561092, 3.551608701724137 ] - # 16 (P) - [ 2.993915802947475, 0.070270819403068, -0.216922888035658 ] - [ -0.226696290596934, 2.959191404408848, 0.235682999861364 ] - [ 0.199515820821638, -0.226728338731055, 3.635299861724138 ] - # 17 (P) - [ 2.900138288117087, -0.172553817165670, -0.095646021102234 ] - [ 0.124413292834329, 3.052968919239236, 0.305702231631852 ] - [ 0.096594590688120, -0.286149938653968, 3.635299861724138 ] - # 18 (P) - [ 3.139972804098615, 0.123877119159855, -0.329564864002242 ] - [ 0.101829549159858, 2.939505683257707, 0.344431288846315 ] - [ 0.265522569481465, -0.140531197561092, 3.551608701724137 ] - # 19 (P) - [ 3.035606719969923, 0.202626028431256, 0.312568909137892 ] - [ -0.094341081568742, 2.917500487386400, 0.070019231770488 ] - [ -0.296110411509758, -0.059421599922913, 3.635299861724138 ] - # 20 (P) - [ 2.891888609183724, 0.041401927555947, 0.463068678000241 ] - [ 0.019354357555948, 3.187589878172599, 0.113195899997551 ] - [ -0.254464871852889, -0.159683691668519, 3.551608701724137 ] - # 21 (P) - [ 2.891888609183724, -0.041401927555947, 0.463068678000241 ] - [ -0.019354357555948, 3.187589878172599, -0.113195899997551 ] - [ -0.254464871852889, 0.159683691668519, 3.551608701724137 ] - # 22 (P) - [ 3.035606719969922, -0.202626028431256, 0.312568909137892 ] - [ 0.094341081568742, 2.917500487386400, -0.070019231770488 ] - [ -0.296110411509758, 0.059421599922913, 3.635299861724138 ] - # 23 (O) - [ -1.121980632272302, 0.342023262658232, 0.624786220892318 ] - [ 0.322223119324908, -1.567838573704709, -0.542356539105901 ] - [ 0.733090587566287, -0.817725545663890, -2.507470788275862 ] - # 24 (O) - [ -1.744001208931258, -0.036900628050631, -0.782087651220472 ] - [ -0.017100484717298, -0.945817997045753, 0.269902469674280 ] - [ -1.074716389651573, 0.226012299275712, -2.507470788275862 ] - # 25 (O) - [ -1.565602574046703, -0.249856335336144, 0.810654587901639 ] - [ -0.239178238669484, -1.155704288596975, 0.074736116312445 ] - [ 1.093044950474421, 0.077245547904622, -2.383106478275862 ] - # 26 (O) - 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# 36 (O) - [ -1.781633399229424, 0.229618843356175, 0.127191277332722 ] - [ 0.320571656689516, -1.106675900080920, -0.132716290787494 ] - [ 0.081381539400076, -0.000975956447519, -1.290701348275862 ] - # 37 (O) - [ -1.037175799887831, 0.109241138690618, 0.051340040651650 ] - [ 0.200193952023955, -1.851133499422513, 0.176509022703677 ] - [ -0.039845566623499, 0.070966458743309, -1.290701348275862 ] - # 38 (O) - [ -1.289840827478845, -0.405894628485874, 0.026326671656823 ] - [ -0.262303648485883, -1.811239041831499, -0.213624889064315 ] - [ -0.043677800357140, -0.155800281437614, -1.207325258275862 ] - # 39 (O) - [ -1.623853338320438, 0.400806606707614, 0.078416721962153 ] - [ 0.206948703374289, -1.502901667656573, 0.021752286691502 ] - [ 0.031701706418461, -0.057806739797949, -1.165281968275862 ] - # 40 (O) - [ -1.168746967761957, 0.349223675708863, 0.157301430328154 ] - [ 0.369023819042206, -1.521072238215054, -0.812259008780181 ] - [ 0.341625802085286, -1.043737844939602, -2.507470788275862 ] - # 41 (O) - [ -1.970227829554603, 0.130517970315680, 0.171841244981916 ] - [ -0.013073009684319, -1.130852039755742, -0.129612010984058 ] - [ 0.156765901820311, -0.040074056028099, -1.207325258275862 ] - # 42 (O) - [ -1.288387982885182, -0.337463601429649, 0.145514849002406 ] - [ -0.218533651429656, -1.719685749758496, 0.385150970397093 ] - [ 0.021248148450726, 0.317421753340712, -1.253743688275863 ] - # 43 (O) - [ -1.391551146932069, 0.321026128801557, -0.198167916638738 ] - [ 0.464617108801567, -1.709528722378275, 0.084012878080257 ] - [ -0.113088101463171, 0.115726225409515, -1.207325258275862 ] - # 44 (O) - [ -1.852615180745427, 0.107223073139067, -0.406307949157310 ] - [ -0.011706876860932, -1.155458551898251, 0.066555929334605 ] - [ -0.285519376332221, 0.140309440328645, -1.253743688275863 ] - # 45 (O) - [ -1.781633399229424, -0.229618843356175, 0.127191277332722 ] - [ -0.320571656689516, -1.106675900080920, 0.132716290787494 ] - [ 0.081381539400076, 0.000975956447519, -1.290701348275862 ] - # 46 (O) - [ -1.565602574046703, 0.249856335336144, 0.810654587901639 ] - [ 0.239178238669484, -1.155704288596975, -0.074736116312445 ] - [ 1.093044950474420, -0.077245547904622, -2.383106478275862 ] - # 47 (O) - [ -1.623853338320438, -0.400806606707614, 0.078416721962153 ] - [ -0.206948703374289, -1.502901667656573, -0.021752286691502 ] - [ 0.031701706418461, 0.057806739797949, -1.165281968275862 ] - # 48 (O) - [ -1.970227829554603, -0.130517970315680, 0.171841244981916 ] - [ 0.013073009684319, -1.130852039755742, 0.129612010984058 ] - [ 0.156765901820311, 0.040074056028099, -1.207325258275862 ] - # 49 (O) - [ -1.852615180745427, -0.107223073139066, -0.406307949157310 ] - [ 0.011706876860932, -1.155458551898250, -0.066555929334605 ] - [ -0.285519376332221, -0.140309440328645, -1.253743688275863 ] - # 50 (O) - [ -1.796305354230449, -0.107383485566346, -0.020370328115833 ] - [ -0.301241388899685, -1.330449651746562, -0.078787016646477 ] - [ -0.065912958384212, 0.001448886797271, -1.165281968275862 ] - # 51 (O) - [ -1.269973816414630, 0.002636266141272, -0.058046393846319 ] - [ 0.196494169474608, -1.856781189562381, -0.057034729954975 ] - [ 0.034211251965751, -0.056357853000678, -1.165281968275862 ] - # 52 (O) - [ -1.469937042168295, 0.294410759251645, -0.470050669257585 ] - [ 0.305088855918319, -1.251369820475383, 0.664679408661011 ] - [ -0.613419082051861, 0.907981920636829, -2.383106478275862 ] - # 53 (O) - [ -1.269973816414630, -0.002636266141272, -0.058046393846319 ] - [ -0.196494169474608, -1.856781189562381, 0.057034729954975 ] - [ 0.034211251965751, 0.056357853000678, -1.165281968275862 ] - # 54 (O) - [ -1.391551146932069, -0.321026128801557, -0.198167916638738 ] - [ -0.464617108801567, -1.709528722378275, -0.084012878080257 ] - [ -0.113088101463171, -0.115726225409515, -1.207325258275862 ] - # 55 (O) - [ -1.046420677750520, -0.060571568915500, -0.340603918644055 ] - [ -0.049893472248835, -1.674886184893158, -0.739415524973456 ] - [ -0.479625868422559, -0.985227468541450, -2.383106478275862 ] - # 56 (O) - [ -1.796305354230449, 0.107383485566346, -0.020370328115833 ] - [ 0.301241388899685, -1.330449651746562, 0.078787016646477 ] - [ -0.065912958384212, -0.001448886797271, -1.165281968275862 ] - # 57 (O) - [ -1.513654749848262, -0.475289202046792, -0.178531317984372 ] - [ -0.384336388713470, -1.374654549462082, -0.043792731916184 ] - [ -0.041535972776577, -0.069990502295790, -1.290701348275862 ] - # 58 (O) - [ -1.037175799887831, -0.109241138690618, 0.051340040651650 ] - [ -0.200193952023956, -1.851133499422513, -0.176509022703677 ] - [ -0.039845566623499, -0.070966458743309, -1.290701348275862 ] dielectric_constant: - [ 2.493329180000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.493329180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.526033070000000 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ -0.0252998121023775, 0.0156652461150201, -0.0038104555817174 ] - [ 0.0218536439663152, 0.0018555026088320, 0.0204688874993770 ] - 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