# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/86ed7c8b-e921-4790-ab20-4be1538f5693/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 PbF4 / I4/mmm (139) / materials id 341](https://mdr.nims.go.jp/datasets/7c9037c6-0692-447c-b0c3-653117221b63) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.156151700000000, 2.156151700000000, 4.070942840000000 ] # a - [ 2.156151700000000, -2.156151700000000, 4.070942840000000 ] # b - [ 2.156151700000000, 2.156151700000000, -4.070942840000000 ] # c points: - symbol: F # 1 coordinates: [ 0.756837000000005, 0.756837000000005, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.243162999999995, 0.243162999999995, 0.000000000000000 ] mass: 18.998403 - symbol: Pb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.231894629677494, 0.122821670470814 ] # a* - [ 0.231894629677494, 0.000000000000000, 0.122821670470814 ] # b* - [ 0.231894629677494, 0.231894629677494, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.312303399999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.312303399999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.141885680000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.256837000000005 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.243162999999995 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.756837000000005 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.743162999999995 ] mass: 18.998403 reduced_to: 4 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 9supercell: lattice: - [ 8.624606799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.624606799999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.283771359999999 ] # c points: - symbol: F # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.128418500000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.128418500000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.128418500000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.128418500000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.628418500000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.628418500000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.628418500000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.628418500000002 ] mass: 18.998403 reduced_to: 1 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - 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atom: 70 pair_distance: 9.46230697 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1181, 1182 ] - atom: 71 pair_distance: 8.42254668 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1183, 1184 ] - atom: 72 pair_distance: 9.46230697 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1185, 1186 ] - atom: 73 pair_distance: 4.60668707 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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atom: 29 pair_distance: 6.52841667 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1271, 1272, 1273, 1274 ] - atom: 30 pair_distance: 7.82407725 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1275, 1276, 1277, 1278 ] - atom: 31 pair_distance: 6.52841667 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1279, 1280, 1281, 1282 ] - atom: 32 pair_distance: 7.82407725 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1283, 1284, 1285, 1286 ] - atom: 41 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1287, 1288, 1289, 1290, 1291, 1292 ] - atom: 43 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 51 pair_distance: 5.93030659 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1307, 1308, 1309, 1310 ] - atom: 52 pair_distance: 7.33242776 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1311, 1312, 1313, 1314 ] - atom: 65 pair_distance: 2.15615170 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1315, 1316 ] - atom: 66 pair_distance: 4.82130177 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - 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atom: 21 pair_distance: 8.69415221 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1381, 1382, 1383, 1384, 1385, 1386 ] - atom: 25 pair_distance: 2.92722042 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1387, 1388, 1389, 1390 ] - atom: 26 pair_distance: 5.21196508 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - 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atom: 63 pair_distance: 5.25526467 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1459, 1460, 1461, 1462 ] - atom: 65 pair_distance: 2.15615170 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1463, 1464, 1465, 1466 ] - atom: 66 pair_distance: 4.82130177 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1467, 1468, 1469, 1470 ] - atom: 69 pair_distance: 8.42254668 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1471, 1472, 1473, 1474 ] - atom: 70 pair_distance: 9.46230697 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1475, 1476, 1477, 1478 ] - atom: 73 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1479, 1480, 1481, 1482 ] - atom: 75 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1483, 1484, 1485, 1486 ] - atom: 77 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1487, 1488, 1489, 1490 ] - atom: 79 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1491, 1492, 1493, 1494 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 10 paired_with: - 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atom: 7 pair_distance: 7.73669855 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1507, 1508, 1509, 1510 ] - atom: 9 pair_distance: 0.00000000 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1511, 1512 ] - atom: 10 pair_distance: 4.31230340 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1513, 1514 ] - atom: 11 pair_distance: 4.31230340 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1515, 1516 ] - atom: 12 pair_distance: 6.09851795 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1517, 1518 ] - atom: 13 pair_distance: 8.14188568 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1519, 1520 ] - atom: 14 pair_distance: 9.21337414 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1521, 1522 ] - atom: 15 pair_distance: 9.21337414 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1523, 1524 ] - atom: 16 pair_distance: 10.17262128 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1525, 1526 ] - atom: 17 pair_distance: 3.04925898 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1527, 1528, 1529, 1530, 1531, 1532 ] - atom: 21 pair_distance: 8.69415221 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1533, 1534, 1535, 1536, 1537, 1538 ] - atom: 25 pair_distance: 2.92722042 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1539, 1540, 1541, 1542 ] - atom: 26 pair_distance: 5.21196508 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1543, 1544, 1545, 1546 ] - atom: 29 pair_distance: 6.52841667 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1547, 1548, 1549, 1550 ] - atom: 30 pair_distance: 7.82407725 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1551, 1552, 1553, 1554 ] - atom: 33 pair_distance: 6.52841667 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1555, 1556, 1557, 1558 ] - atom: 34 pair_distance: 7.82407725 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1559, 1560, 1561, 1562 ] - atom: 37 pair_distance: 2.92722042 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1563, 1564, 1565, 1566 ] - atom: 38 pair_distance: 5.21196508 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1567, 1568, 1569, 1570 ] - atom: 41 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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[ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1585, 1586 ] - atom: 51 pair_distance: 5.93030659 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1587, 1588 ] - atom: 52 pair_distance: 7.33242776 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1589, 1590 ] - atom: 53 pair_distance: 4.07094284 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1591, 1592 ] - atom: 54 pair_distance: 5.93030659 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1593, 1594 ] - atom: 55 pair_distance: 5.93030659 displacements: - 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atom: 61 pair_distance: 3.00363882 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1607, 1608, 1609, 1610 ] - atom: 63 pair_distance: 5.25526467 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1611, 1612, 1613, 1614 ] - atom: 65 pair_distance: 2.15615170 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1615, 1616, 1617, 1618 ] - 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atom: 73 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1631, 1632, 1633, 1634 ] - atom: 75 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1635, 1636, 1637, 1638 ] - atom: 77 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1639, 1640, 1641, 1642 ] - atom: 79 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1643, 1644, 1645, 1646 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 11 paired_with: - atom: 1 pair_distance: 3.69740941 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1647, 1648, 1649, 1650, 1651, 1652 ] - atom: 2 pair_distance: 3.69740941 displacements: - 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atom: 18 pair_distance: 2.15615170 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1689, 1690 ] - atom: 19 pair_distance: 4.82130177 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1691, 1692 ] - atom: 20 pair_distance: 4.82130177 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1693, 1694 ] - atom: 21 pair_distance: 8.42254668 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1695, 1696 ] - atom: 22 pair_distance: 8.42254668 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1697, 1698 ] - atom: 23 pair_distance: 9.46230697 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1699, 1700 ] - atom: 24 pair_distance: 9.46230697 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1701, 1702 ] - atom: 25 pair_distance: 1.97980535 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1703, 1704, 1705, 1706 ] - atom: 26 pair_distance: 4.74505952 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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atom: 67 pair_distance: 4.31230340 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1767, 1768 ] - atom: 68 pair_distance: 6.09851795 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1769, 1770 ] - atom: 69 pair_distance: 8.14188568 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1771, 1772 ] - atom: 70 pair_distance: 9.21337414 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1773, 1774 ] - atom: 71 pair_distance: 9.21337414 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1775, 1776 ] - atom: 72 pair_distance: 10.17262128 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1777, 1778 ] - atom: 73 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1779, 1780, 1781, 1782, 1783, 1784 ] - atom: 74 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - 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[ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1843, 1844 ] - atom: 24 pair_distance: 9.46230697 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1845, 1846 ] - atom: 25 pair_distance: 1.97980535 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1847, 1848, 1849, 1850 ] - atom: 26 pair_distance: 4.74505952 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1851, 1852, 1853, 1854 ] - atom: 27 pair_distance: 4.74505952 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1855, 1856, 1857, 1858 ] - atom: 28 pair_distance: 6.41182895 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1859, 1860, 1861, 1862 ] - atom: 29 pair_distance: 6.16208033 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1863, 1864, 1865, 1866 ] - atom: 30 pair_distance: 7.52111658 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1867, 1868, 1869, 1870 ] - atom: 31 pair_distance: 7.52111658 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1871, 1872, 1873, 1874 ] - atom: 32 pair_distance: 8.66966869 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1875, 1876, 1877, 1878 ] - atom: 41 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1879, 1880, 1881, 1882 ] - atom: 42 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1883, 1884, 1885, 1886 ] - atom: 43 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1887, 1888, 1889, 1890 ] - atom: 44 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1891, 1892, 1893, 1894 ] - atom: 49 pair_distance: 4.60668707 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1895, 1896, 1897, 1898, 1899, 1900 ] - atom: 50 pair_distance: 6.31011302 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1901, 1902, 1903, 1904, 1905, 1906 ] - atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1907, 1908 ] - atom: 66 pair_distance: 4.31230340 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1909, 1910 ] - atom: 67 pair_distance: 4.31230340 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1911, 1912 ] - atom: 68 pair_distance: 6.09851795 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1913, 1914 ] - atom: 69 pair_distance: 8.14188568 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1915, 1916 ] - atom: 70 pair_distance: 9.21337414 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1917, 1918 ] - atom: 71 pair_distance: 9.21337414 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1919, 1920 ] - atom: 72 pair_distance: 10.17262128 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1921, 1922 ] - atom: 73 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1923, 1924, 1925, 1926, 1927, 1928 ] - atom: 74 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1929, 1930, 1931, 1932, 1933, 1934 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_id: 13 paired_with: - atom: 1 pair_distance: 3.69740941 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1935, 1936, 1937, 1938 ] - atom: 5 pair_distance: 6.77565745 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1939, 1940, 1941, 1942 ] - atom: 9 pair_distance: 2.15615170 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1943, 1944, 1945, 1946 ] - atom: 10 pair_distance: 4.82130177 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1947, 1948, 1949, 1950 ] - atom: 13 pair_distance: 8.42254668 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1951, 1952, 1953, 1954 ] - atom: 14 pair_distance: 9.46230697 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1955, 1956, 1957, 1958 ] - atom: 25 pair_distance: 1.97980535 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 1959, 1960 ] - atom: 26 pair_distance: 4.74505952 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1961, 1962 ] - atom: 28 pair_distance: 6.41182895 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 1963, 1964 ] - atom: 29 pair_distance: 6.16208033 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 1965, 1966 ] - atom: 30 pair_distance: 7.52111658 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1967, 1968 ] - atom: 32 pair_distance: 8.66966869 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 1969, 1970 ] - atom: 33 pair_distance: 6.16208033 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 1971, 1972 ] - atom: 34 pair_distance: 7.52111658 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1973, 1974 ] - atom: 36 pair_distance: 8.66966869 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 1975, 1976 ] - atom: 37 pair_distance: 1.97980535 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 1977, 1978 ] - atom: 38 pair_distance: 4.74505952 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 1979, 1980 ] - atom: 40 pair_distance: 6.41182895 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 1981, 1982 ] - atom: 41 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1983, 1984, 1985, 1986 ] - atom: 43 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1987, 1988, 1989, 1990 ] - atom: 45 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1991, 1992, 1993, 1994 ] - atom: 47 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1995, 1996, 1997, 1998 ] - atom: 57 pair_distance: 6.77565745 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1999, 2000, 2001, 2002 ] - atom: 61 pair_distance: 3.69740941 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2003, 2004, 2005, 2006 ] - atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2007, 2008 ] - atom: 66 pair_distance: 4.31230340 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 2009, 2010 ] - atom: 68 pair_distance: 6.09851795 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2011, 2012 ] - atom: 69 pair_distance: 8.14188568 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2013, 2014 ] - atom: 70 pair_distance: 9.21337414 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 2015, 2016 ] - atom: 72 pair_distance: 10.17262128 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2017, 2018 ] - atom: 73 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2019, 2020, 2021, 2022 ] - atom: 77 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2023, 2024, 2025, 2026 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 14 paired_with: - atom: 1 pair_distance: 3.69740941 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2027, 2028, 2029, 2030 ] - atom: 5 pair_distance: 6.77565745 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2031, 2032, 2033, 2034 ] - atom: 9 pair_distance: 2.15615170 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2035, 2036, 2037, 2038 ] - atom: 10 pair_distance: 4.82130177 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2039, 2040, 2041, 2042 ] - atom: 13 pair_distance: 8.42254668 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2043, 2044, 2045, 2046 ] - atom: 14 pair_distance: 9.46230697 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2047, 2048, 2049, 2050 ] - atom: 25 pair_distance: 1.97980535 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2051, 2052 ] - atom: 26 pair_distance: 4.74505952 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 2053, 2054 ] - atom: 28 pair_distance: 6.41182895 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2055, 2056 ] - atom: 29 pair_distance: 6.16208033 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2057, 2058 ] - atom: 30 pair_distance: 7.52111658 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 2059, 2060 ] - atom: 32 pair_distance: 8.66966869 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2061, 2062 ] - atom: 33 pair_distance: 6.16208033 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2063, 2064 ] - atom: 34 pair_distance: 7.52111658 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 2065, 2066 ] - atom: 36 pair_distance: 8.66966869 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2067, 2068 ] - atom: 37 pair_distance: 1.97980535 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2069, 2070 ] - atom: 38 pair_distance: 4.74505952 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 2071, 2072 ] - atom: 40 pair_distance: 6.41182895 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2073, 2074 ] - atom: 41 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2075, 2076, 2077, 2078 ] - atom: 43 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2079, 2080, 2081, 2082 ] - atom: 45 pair_distance: 4.60668707 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2083, 2084, 2085, 2086 ] - atom: 47 pair_distance: 6.31011302 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2087, 2088, 2089, 2090 ] - atom: 57 pair_distance: 6.77565745 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2091, 2092, 2093, 2094 ] - atom: 61 pair_distance: 3.69740941 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2095, 2096, 2097, 2098 ] - atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2099, 2100 ] - atom: 66 pair_distance: 4.31230340 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 2101, 2102 ] - atom: 68 pair_distance: 6.09851795 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2103, 2104 ] - atom: 69 pair_distance: 8.14188568 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2105, 2106 ] - atom: 70 pair_distance: 9.21337414 displacements: - [ 0.0042391270474000, 0.0042391270474000, 0.0080037243675681 ] - [ -0.0042391270474000, -0.0042391270474000, -0.0080037243675681 ] displacement_ids: [ 2107, 2108 ] - atom: 72 pair_distance: 10.17262128 displacements: - [ 0.0046804822365501, 0.0000000000000000, 0.0088370292538465 ] - [ -0.0046804822365501, 0.0000000000000000, -0.0088370292538465 ] displacement_ids: [ 2109, 2110 ] - atom: 73 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2111, 2112, 2113, 2114 ] - atom: 77 pair_distance: 5.08631064 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2115, 2116, 2117, 2118 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 2104 duplicated_supercell_ids: # 0 means perfect supercell - [ 1345, 589 ] - [ 1497, 590 ] - [ 1346, 681 ] - [ 1498, 682 ] - [ 1647, 239 ] - [ 1791, 240 ] - [ 1935, 243 ] - [ 2027, 244 ] - [ 1648, 519 ] - [ 1792, 520 ] - [ 1936, 523 ] - [ 2028, 524 ] - [ 1651, 647 ] - [ 1795, 648 ] - [ 1937, 649 ] - [ 2029, 650 ] - [ 1652, 739 ] - [ 1796, 740 ] - [ 1938, 741 ] - [ 2030, 742 ] - [ 1945, 1465 ] - [ 2037, 1466 ] - [ 1946, 1617 ] - [ 2038, 1618 ]