AndySAnker commited on
Commit
89badb5
1 Parent(s): fb93da0

Upload 86 files

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_280593_0_1.0rscale.xyz +64 -0
  2. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_280639_0_0.9rscale.xyz +26 -0
  3. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_280643_0_0.9rscale.xyz +35 -0
  4. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_281426_0_1.0rscale.xyz +70 -0
  5. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_281447_0_1.0rscale.xyz +54 -0
  6. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_281584_1_0.9rscale.xyz +18 -0
  7. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_290300_0_0.9rscale.xyz +19 -0
  8. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_291643_0_0.9rscale.xyz +48 -0
  9. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_380016_0_0.9rscale.xyz +11 -0
  10. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_380351_0_1.1rscale.xyz +42 -0
  11. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_380357_0_1.0rscale.xyz +95 -0
  12. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_380465_0_0.9rscale.xyz +19 -0
  13. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_391146_0_0.9rscale.xyz +44 -0
  14. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_391374_0_1.1rscale.xyz +33 -0
  15. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_401034_0_0.9rscale.xyz +15 -0
  16. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_403047_2_0.9rscale.xyz +11 -0
  17. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_405152_0_1.0rscale.xyz +46 -0
  18. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411084_0_0.9rscale.xyz +10 -0
  19. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411150_0_1.1rscale.xyz +55 -0
  20. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411150_1_1.0rscale.xyz +36 -0
  21. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411558_0_1.1rscale.xyz +49 -0
  22. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411853_0_0.9rscale.xyz +30 -0
  23. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_413819_0_1.1rscale.xyz +47 -0
  24. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_413950_0_0.9rscale.xyz +11 -0
  25. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_414047_0_0.9rscale.xyz +48 -0
  26. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_415648_0_0.9rscale.xyz +15 -0
  27. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_415841_0_0.9rscale.xyz +58 -0
  28. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_415841_0_1.0rscale.xyz +66 -0
  29. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_417524_0_1.1rscale.xyz +19 -0
  30. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_417524_1_1.1rscale.xyz +12 -0
  31. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_417857_0_1.1rscale.xyz +47 -0
  32. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_418527_0_0.9rscale.xyz +204 -0
  33. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_418550_0_1.0rscale.xyz +55 -0
  34. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_418917_0_1.0rscale.xyz +80 -0
  35. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_418917_0_1.1rscale.xyz +101 -0
  36. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419048_0_0.9rscale.xyz +50 -0
  37. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419348_0_0.9rscale.xyz +41 -0
  38. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419466_0_1.0rscale.xyz +152 -0
  39. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419594_0_0.9rscale.xyz +24 -0
  40. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419594_0_1.1rscale.xyz +47 -0
  41. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419732_0_1.1rscale.xyz +31 -0
  42. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419779_1_0.9rscale.xyz +48 -0
  43. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_420526_0_0.9rscale.xyz +62 -0
  44. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_420850_0_0.9rscale.xyz +47 -0
  45. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_421055_0_0.9rscale.xyz +65 -0
  46. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_421226_0_0.9rscale.xyz +82 -0
  47. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_421640_0_0.9rscale.xyz +86 -0
  48. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_421926_0_0.9rscale.xyz +11 -0
  49. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_422177_1_1.0rscale.xyz +27 -0
  50. Backend/COD_ICSD_XYZs_POMs_unique99/icsd_422360_1_0.9rscale.xyz +44 -0
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_280593_0_1.0rscale.xyz ADDED
@@ -0,0 +1,64 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 62
2
+
3
+ W -1.81824 -2.4717 -7.55729
4
+ W -1.81824 -2.4717 4.85671
5
+ W -1.81824 2.4717 -0.0512898
6
+ W -1.81824 2.4717 12.3627
7
+ W 0.506395 -0.112397 -7.55394
8
+ W 0.506395 -0.112397 4.86006
9
+ W 0.506395 0.112397 -0.0546416
10
+ W 0.506395 0.112397 12.3594
11
+ W 0.540074 -2.45567 -9.8987
12
+ W 0.540074 -2.45567 2.5153
13
+ W 0.540074 2.45567 -10.1239
14
+ W 0.540074 2.45567 2.29011
15
+ O 1.71833 0.16409 -6.36654
16
+ O 1.71833 0.16409 6.04746
17
+ O 1.71833 -0.164091 -1.24204
18
+ O 1.71833 -0.164091 11.172
19
+ O 1.72654 -3.65173 -10.1752
20
+ O 1.72654 -3.65173 2.23884
21
+ O 1.72654 3.65172 -9.84743
22
+ O 1.72654 3.65172 2.56657
23
+ O -0.442022 -1.47966 -6.61979
24
+ O -0.442022 -1.47966 5.79421
25
+ O -0.442022 1.47966 -0.988795
26
+ O -0.442022 1.47966 11.4252
27
+ O 1.42426 -1.49294 -8.51789
28
+ O 1.42426 -1.49294 3.89611
29
+ O 1.42426 1.49294 -11.5047
30
+ O 1.42426 1.49294 0.909305
31
+ O -0.837949 1.13725 -7.04683
32
+ O -0.837949 1.13725 5.36717
33
+ O -0.837949 -1.13725 -0.561754
34
+ O -0.837949 -1.13725 11.8522
35
+ O -0.831378 2.9432 -8.86672
36
+ O -0.831378 2.9432 3.54728
37
+ O -0.831378 -2.9432 -11.1559
38
+ O -0.831378 -2.9432 1.25814
39
+ O 1.01683 1.11923 -8.87417
40
+ O 1.01683 1.11923 3.53983
41
+ O 1.01683 -1.11923 -11.1484
42
+ O 1.01683 -1.11923 1.26559
43
+ O -0.428879 -3.37856 -8.52906
44
+ O -0.428879 -3.37856 3.88494
45
+ O -0.428879 3.37856 -11.4935
46
+ O -0.428879 3.37856 0.920478
47
+ K 2.37711 -5.27296e-15 -3.80429
48
+ K 2.37711 -5.27296e-15 8.60971
49
+ O -1.93702 -5.35177e-15 -4.36044
50
+ O -1.93702 -5.35177e-15 8.05356
51
+ O -1.93702 -5.35177e-15 -3.24814
52
+ O -1.93702 -5.35177e-15 9.16586
53
+ K -1.93702 -5.35177e-15 -4.36044
54
+ K -1.93702 -5.35177e-15 8.05356
55
+ K -1.93702 -5.35177e-15 -3.24814
56
+ K -1.93702 -5.35177e-15 9.16586
57
+ O 0.0557615 1.71773 -3.91809
58
+ O 0.0557615 1.71773 8.49591
59
+ O 0.0557615 -1.71773 -3.6905
60
+ O 0.0557615 -1.71773 8.7235
61
+ K 0.0557615 1.71773 -3.91809
62
+ K 0.0557615 1.71773 8.49591
63
+ K 0.0557615 -1.71773 -3.6905
64
+ K 0.0557615 -1.71773 8.7235
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_280639_0_0.9rscale.xyz ADDED
@@ -0,0 +1,26 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 24
2
+
3
+ Ta -2.02214 -5.32907e-15 -1.27948
4
+ Ta 2.02214 -5.32907e-15 1.27948
5
+ Ta -0.966321 1.72442 1.35857
6
+ Ta -0.966321 -1.72442 1.35857
7
+ Ta 0.966321 -1.72442 -1.35857
8
+ Ta 0.966321 1.72442 -1.35857
9
+ O -0.818309 1.32841 -2.26451
10
+ O -0.818309 -1.32841 -2.26451
11
+ O 0.818309 -1.32841 2.26451
12
+ O 0.818309 1.32841 2.26451
13
+ O -3.49982 -5.32907e-15 -2.29537
14
+ O 3.49982 -5.32907e-15 2.29537
15
+ O -2.40439 1.37065 0.0794101
16
+ O -2.40439 -1.37065 0.0794101
17
+ O 2.40439 -1.37065 -0.0794101
18
+ O 2.40439 1.37065 -0.0794101
19
+ O -1.68715 2.96454 2.41614
20
+ O -1.68715 -2.96454 2.41614
21
+ O 1.68715 -2.96454 -2.41614
22
+ O 1.68715 2.96454 -2.41614
23
+ O 0 2.73124 8.88178e-16
24
+ O 0 -2.73124 8.88178e-16
25
+ O -1.45079 -5.32907e-15 2.32863
26
+ O 1.45079 -5.32907e-15 -2.32863
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_280643_0_0.9rscale.xyz ADDED
@@ -0,0 +1,35 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 33
2
+
3
+ Re 0.353772 1.02722 2.804
4
+ Nb -0.64653 -0.669456 -2.42543
5
+ Nb 1.30335 -0.670281 0.225832
6
+ Nb 2.17696 1.08402 -2.48289
7
+ Nb -0.692694 2.79183 -2.4357
8
+ Nb 1.24435 2.78121 0.238136
9
+ K -5.58365 -3.91859 -4.43971
10
+ K 0.82287 -4.07734 2.68299
11
+ K -2.9618 -4.02992 1.36072
12
+ K 0.28587 -2.68363 2.97653
13
+ K -3.39073 -2.75889 -2.37673
14
+ O 3.55672 1.11814 -3.5564
15
+ O 2.01031 -1.93421 1.21695
16
+ O -1.47377 4.02205 -3.4466
17
+ O 1.95856 4.02823 1.28009
18
+ O -1.37233 -1.93111 -3.42219
19
+ O 0.991795 -0.285877 -3.33463
20
+ O 0.169941 3.82721 -1.0171
21
+ O 0.973163 2.47989 -3.31758
22
+ O 2.64171 -0.309586 -1.11077
23
+ O 2.60238 2.46855 -1.09739
24
+ O 0.213415 -1.69505 -1.01582
25
+ O -1.46549 1.05011 -3.20304
26
+ O 1.81365 1.05114 1.19012
27
+ O -2.04306 0.973822 4.67929
28
+ O 1.81365 3.09428 4.51352
29
+ O 1.74119 -1.0652 4.53281
30
+ O -3.20028 -4.01137 -3.0762
31
+ O -1.26675 -2.28882 3.08425
32
+ O -3.85445 -2.51767 -0.75412
33
+ C -1.16531 1.01712 3.98972
34
+ C 1.21123 -0.297216 3.87488
35
+ C 1.23193 2.32939 3.86248
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_281426_0_1.0rscale.xyz ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 68
2
+
3
+ Ge 3.69396 1.8842 -1.49383
4
+ Ge -3.69396 -1.8842 -1.49383
5
+ Ge 1.8842 -3.69396 -1.49383
6
+ Ge -1.8842 3.69396 -1.49383
7
+ Ge -3.69396 -1.8842 1.49383
8
+ Ge 3.69396 1.8842 1.49383
9
+ Ge -1.8842 3.69396 1.49383
10
+ Ge 1.8842 -3.69396 1.49383
11
+ V 1.137 3.53652 5.32907e-15
12
+ V -1.137 -3.53652 5.32907e-15
13
+ V 3.53652 -1.137 5.32907e-15
14
+ V -3.53652 1.137 5.32907e-15
15
+ V 0.762931 2.33536 -2.89229
16
+ V -0.762931 -2.33536 -2.89229
17
+ V 2.33536 -0.762931 -2.89229
18
+ V -2.33536 0.762931 -2.89229
19
+ V -0.762931 -2.33536 2.89229
20
+ V 0.762931 2.33536 2.89229
21
+ V -2.33536 0.762931 2.89229
22
+ V 2.33536 -0.762931 2.89229
23
+ O 1.73844 0.877394 -3.43035
24
+ O -1.73844 -0.877394 -3.43035
25
+ O 0.877394 -1.73844 -3.43035
26
+ O -0.877394 1.73844 -3.43035
27
+ O -1.73844 -0.877394 3.43035
28
+ O 1.73844 0.877394 3.43035
29
+ O -0.877394 1.73844 3.43035
30
+ O 0.877394 -1.73844 3.43035
31
+ O 4.5209 2.35155 5.32907e-15
32
+ O -4.5209 -2.35155 5.32907e-15
33
+ O 2.35155 -4.5209 5.32907e-15
34
+ O -2.35155 4.5209 5.32907e-15
35
+ O 1.62117 5.04727 5.32907e-15
36
+ O -1.62117 -5.04727 5.32907e-15
37
+ O 5.04727 -1.62117 5.32907e-15
38
+ O -5.04727 1.62117 5.32907e-15
39
+ O 1.13061 3.43701 -3.98509
40
+ O -1.13061 -3.43701 -3.98509
41
+ O 3.43701 -1.13061 -3.98509
42
+ O -3.43701 1.13061 -3.98509
43
+ O -1.13061 -3.43701 3.98509
44
+ O 1.13061 3.43701 3.98509
45
+ O -3.43701 1.13061 3.98509
46
+ O 3.43701 -1.13061 3.98509
47
+ O 2.18181 2.73621 -1.4866
48
+ O -2.18181 -2.73621 -1.4866
49
+ O 2.73621 -2.18181 -1.4866
50
+ O -2.73621 2.18181 -1.4866
51
+ O -2.18181 -2.73621 1.4866
52
+ O 2.18181 2.73621 1.4866
53
+ O -2.73621 2.18181 1.4866
54
+ O 2.73621 -2.18181 1.4866
55
+ O 4.64081 2.29393 -2.88768
56
+ O -4.64081 -2.29393 -2.88768
57
+ O 2.29393 -4.64081 -2.88768
58
+ O -2.29393 4.64081 -2.88768
59
+ O -4.64081 -2.29393 2.88768
60
+ O 4.64081 2.29393 2.88768
61
+ O -2.29393 4.64081 2.88768
62
+ O 2.29393 -4.64081 2.88768
63
+ O 3.46192 0.17442 -1.47015
64
+ O -3.46192 -0.17442 -1.47015
65
+ O 0.17442 -3.46192 -1.47015
66
+ O -0.17442 3.46192 -1.47015
67
+ O -3.46192 -0.17442 1.47015
68
+ O 3.46192 0.17442 1.47015
69
+ O -0.17442 3.46192 1.47015
70
+ O 0.17442 -3.46192 1.47015
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_281447_0_1.0rscale.xyz ADDED
@@ -0,0 +1,54 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 52
2
+
3
+ W 3.27669 0 -1.11183
4
+ W 0.638569 -1.84466 -2.89204
5
+ W 0.638569 1.84466 -2.89204
6
+ W 2.58695 -1.60985 1.61478
7
+ W 2.58695 1.60985 1.61478
8
+ W -0.0607327 -3.48032 -0.134507
9
+ W -0.0607327 3.48032 -0.134507
10
+ W -2.42819 -1.83301 -1.68219
11
+ W -2.42819 1.83301 -1.68219
12
+ W -0.834518 -1.62567 2.95005
13
+ W -0.834518 1.62567 2.95005
14
+ W -3.20085 0 1.40564
15
+ O 4.73545 0 -2.03486
16
+ O 1.21083 -2.4342 -4.38517
17
+ O 1.21083 2.4342 -4.38517
18
+ O 3.59711 -2.71037 2.45712
19
+ O 3.59711 2.71037 2.45712
20
+ O 0.106223 -5.13486 0.217411
21
+ O 0.106223 5.13486 0.217411
22
+ O -3.84843 -2.41894 -2.43957
23
+ O -3.84843 2.41894 -2.43957
24
+ O -0.975897 -2.71176 4.27201
25
+ O -0.975897 2.71176 4.27201
26
+ O -4.89401 0 1.65273
27
+ O 3.8557 -1.36976 0.172164
28
+ O 3.8557 1.36976 0.172164
29
+ O 2.25641 -1.31563 -2.01978
30
+ O 2.25641 1.31563 -2.01978
31
+ O 0.688038 -3.49726 -1.91169
32
+ O 0.688038 3.49726 -1.91169
33
+ O -1.212 -2.14415 -3.20122
34
+ O -1.212 2.14415 -3.20122
35
+ O 0.387293 0 -3.27915
36
+ O 3.26264 0 2.50991
37
+ O 1.60433 -2.8325 0.52911
38
+ O 1.60433 2.8325 0.52911
39
+ O -1.80224 -3.52085 -0.966542
40
+ O -1.80224 3.52085 -0.966542
41
+ O -2.48243 0 -2.15301
42
+ O 1.04781 -1.52936 2.76128
43
+ O 1.04781 1.52936 2.76128
44
+ O -0.824119 -2.83528 1.47929
45
+ O -0.824119 2.83528 1.47929
46
+ O -3.05863 -1.29621 -0.00630842
47
+ O -3.05863 1.29621 -0.00630842
48
+ O -0.779148 0 4.00053
49
+ O -2.74102 -1.35033 2.66827
50
+ O -2.74102 1.35033 2.66827
51
+ O 1.78421 0 0.456212
52
+ O -0.371596 -1.45858 -0.946432
53
+ O -0.371596 1.45858 -0.946432
54
+ O -0.959032 0 1.4818
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_281584_1_0.9rscale.xyz ADDED
@@ -0,0 +1,18 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 16
2
+
3
+ Cr -0.492663 0.989884 1.1249
4
+ O -0.211676 -0.201953 -2.15538
5
+ O -0.278181 -2.4939 -1.42014
6
+ O 1.97193 -1.26859 -1.37765
7
+ O 0.442298 -0.601943 -2.58939
8
+ O 0.514346 -2.48723 -0.823746
9
+ O 1.98856 -0.417948 -0.625803
10
+ Cr 0.446732 -1.00647 -1.11054
11
+ O -1.91589 0.715357 0.823221
12
+ O -0.109146 0.928685 2.68455
13
+ O -0.103604 2.55798 1.0193
14
+ O -2.07661 1.27668 1.47866
15
+ O 0.295431 0.351366 2.37237
16
+ O 0.206757 2.22865 0.461295
17
+ O 0.0432634 -0.576611 0.412213
18
+ O -0.721554 0.00604152 -0.273855
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_290300_0_0.9rscale.xyz ADDED
@@ -0,0 +1,19 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 17
2
+
3
+ Cr -0.0638727 0.843623 0.887796
4
+ Cr -2.92932 2.19783 2.09591
5
+ Cr -0.0539142 -1.72201 -1.21733
6
+ Cr 3.02012 -1.61952 -1.63266
7
+ O 0.069984 1.85114 -0.309052
8
+ O -0.152512 -0.758218 -2.44361
9
+ O -1.43546 1.17014 1.84042
10
+ O 1.46687 -2.52454 -1.26251
11
+ O -3.10238 3.25365 0.896374
12
+ O 1.26411 0.929378 1.75423
13
+ O -0.231463 -0.814777 0.272805
14
+ O 4.24269 -2.64836 -1.47363
15
+ O -4.19423 1.19307 2.08368
16
+ O -2.81709 2.9548 3.50827
17
+ O 2.96961 -1.08076 -3.13434
18
+ O -1.22283 -2.78899 -1.29253
19
+ O 3.16968 -0.436443 -0.573834
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_291643_0_0.9rscale.xyz ADDED
@@ -0,0 +1,48 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 46
2
+
3
+ W 1.79259 -2.01688 -2.16756
4
+ W 0.328761 -3.60282 0.634024
5
+ W 3.0927 -1.50832 1.00088
6
+ W 2.6708 2.08405 0.594876
7
+ W -0.435513 3.38876 -0.255899
8
+ W 1.41046 1.58569 -2.59946
9
+ W -1.4591 -0.631851 -3.08078
10
+ W -3.27739 1.19608 -0.769671
11
+ W -2.87018 -2.22191 -0.290971
12
+ W -1.95233 1.64239 2.61944
13
+ W 1.09133 0.352453 3.46291
14
+ O -1.85297 -0.816877 -4.70391
15
+ O 1.14123 -3.48327 -1.19592
16
+ O 2.10967 -0.158065 -2.48833
17
+ O 0.0691039 -1.7158 -2.8467
18
+ O 2.14499 -3.14545 1.16288
19
+ O -1.31064 -3.24762 -0.278357
20
+ O 3.3527 0.321915 0.477902
21
+ O 3.21142 -1.83875 -0.871789
22
+ O 1.4067 3.55697 0.403569
23
+ O 2.78759 2.11955 -1.33279
24
+ O 0.439392 3.10029 -2.01351
25
+ O -1.97374 2.58513 -0.982743
26
+ O -0.219151 0.818895 -3.14159
27
+ O -2.75648 0.686602 -2.58164
28
+ O -2.47506 -1.96286 -2.24795
29
+ O -3.91975 -0.546437 -0.57339
30
+ O -0.999603 2.94218 1.40823
31
+ O -3.07435 1.4419 1.04452
32
+ O -0.310299 1.66575 3.66285
33
+ O 2.25665 -0.871458 2.55913
34
+ O 1.94561 1.67097 2.22955
35
+ O 0.16253 -1.02436 4.09452
36
+ O -0.245356 -3.0418 2.21329
37
+ O -2.91029 -1.90464 1.46211
38
+ O -2.59583 0.130088 3.31554
39
+ O 2.61896 -2.78598 -3.43121
40
+ O 0.394957 -5.27673 0.798623
41
+ O 4.61852 -2.01573 1.53002
42
+ O 4.04315 3.04321 0.957
43
+ O -0.794521 5.01426 -0.398626
44
+ O 2.03676 2.19868 -4.05653
45
+ O -4.73552 2.0414 -1.10487
46
+ O -4.09521 -3.35957 -0.559531
47
+ O -2.84193 2.81051 3.47807
48
+ O 1.97865 0.779447 4.86379
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_380016_0_0.9rscale.xyz ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 9
2
+
3
+ V 1.16573 1.16573 -0.00188449
4
+ V -1.16573 -1.16573 -0.00188449
5
+ O 1.0364 1.0364 -1.6744
6
+ O -1.0364 -1.0364 -1.6744
7
+ O 0.770655 2.66629 0.650818
8
+ O -0.770655 -2.66629 0.650818
9
+ O 2.66629 0.770655 0.650818
10
+ O -2.66629 -0.770655 0.650818
11
+ O 0 0 0.749298
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_380351_0_1.1rscale.xyz ADDED
@@ -0,0 +1,42 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 40
2
+
3
+ V 2.584 -1.61987 1.53896
4
+ V -2.584 1.61987 -1.53896
5
+ V 1.47624 0.671041 -0.145071
6
+ V -1.47624 -0.671041 0.145071
7
+ V 0.959282 -2.3338 -0.986471
8
+ V -0.959282 2.3338 0.986471
9
+ V 0.240209 0.0733105 2.68497
10
+ V -0.240209 -0.0733105 -2.68497
11
+ V -0.198231 -2.90427 1.86726
12
+ V 0.198231 2.90427 -1.86726
13
+ K 2.45573 3.87318 1.29354
14
+ K -2.45573 -3.87318 -1.29354
15
+ O 4.09988 -1.90614 1.99645
16
+ O -4.09988 1.90614 -1.99645
17
+ O 1.97609 -0.417137 2.87327
18
+ O -1.97609 0.417137 -2.87327
19
+ O 1.60917 -2.96349 2.27983
20
+ O -1.60917 2.96349 -2.27983
21
+ O 2.58089 -2.39511 -0.14792
22
+ O -2.58089 2.39511 0.14792
23
+ O 2.93693 0.121178 0.484983
24
+ O -2.93693 -0.121178 -0.484983
25
+ O 1.8315 2.1073 -1.00504
26
+ O -1.8315 -2.1073 1.00504
27
+ O 0.811581 1.53807 1.4228
28
+ O -0.811581 -1.53807 -1.4228
29
+ O -0.0264308 0.97398 4.01151
30
+ O 0.0264308 -0.97398 -4.01151
31
+ O 1.41793 -0.504793 -2.32234
32
+ O -1.41793 0.504793 2.32234
33
+ O 0.544941 -0.956577 0.745361
34
+ O -0.544941 0.956577 -0.745361
35
+ O -0.43844 -1.54381 3.14881
36
+ O 0.43844 1.54381 -3.14881
37
+ O 1.23681 -3.2044 -2.31624
38
+ O -1.23681 3.2044 2.31624
39
+ O 0.14226 -3.51641 0.129282
40
+ O -0.14226 3.51641 -0.129282
41
+ O -0.824796 -4.1994 2.55743
42
+ O 0.824796 4.1994 -2.55743
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_380357_0_1.0rscale.xyz ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 93
2
+
3
+ W -5.99209 1.62408 -2.18359
4
+ W -5.13803 -1.95663 1.23254
5
+ W -1.56154 0.979261 -4.27286
6
+ W 3.9593 1.45379 -1.82565
7
+ W -1.74047 -2.35652 -3.78378
8
+ W -3.02671 3.10179 -1.58628
9
+ W -3.59148 -3.86414 -1.05042
10
+ W -4.51563 -0.59459 -4.73956
11
+ W 4.32946 -1.82713 -1.05066
12
+ W -4.77864 1.74815 0.973222
13
+ W 6.51593 0.49806 0.133785
14
+ W 5.26794 2.75207 2.77293
15
+ W 2.15092 2.44387 4.00185
16
+ W -6.37203 -2.04116 -1.8738
17
+ W 0.309852 1.55166 -1.11759
18
+ W 2.606 3.62797 0.886759
19
+ W 2.86092 -1.15784 4.72078
20
+ W 5.95571 -0.791815 3.58874
21
+ W 3.85888 -3.18447 2.2626
22
+ As -2.96032 -0.432706 -1.20233
23
+ As 2.89125 0.108552 1.40658
24
+ As -0.117938 0.044293 4.16235
25
+ O -0.350451 0.976049 -2.84566
26
+ O -6.11273 2.11294 -0.245604
27
+ O 2.18697 5.18748 0.326904
28
+ O -2.52226 2.27111 -3.24394
29
+ O -0.982279 -3.5295 -4.78226
30
+ O -2.9182 -0.536509 -3.01693
31
+ O 4.71092 -0.872633 5.06471
32
+ O -5.41351 0.0072205 1.18819
33
+ O -5.54998 -1.64127 -3.53428
34
+ O 5.75217 1.52966 -1.29047
35
+ O -5.3141 1.02301 -3.74076
36
+ O -4.79347 3.17074 -2.32526
37
+ O 2.72108 0.832702 4.73069
38
+ O -5.48427 2.54298 2.30045
39
+ O 3.24845 -2.88938 4.16229
40
+ O 6.30987 -1.058 -0.820036
41
+ O -6.5946 -0.099054 -1.7157
42
+ O -0.97891 -0.796017 -4.78498
43
+ O 3.92408 3.1312 4.14394
44
+ O -2.09767 -3.5122 -0.242272
45
+ O -5.92234 -2.26903 2.66797
46
+ O 1.75396 3.70953 2.63331
47
+ O -5.5584 -3.71733 -1.81585
48
+ O 2.23247 -3.14147 1.57977
49
+ O 5.69489 -2.59033 3.18547
50
+ O -3.0412 -3.44794 -2.83148
51
+ O -6.64347 -2.02682 0.0434565
52
+ O -7.9762 -2.43215 -2.3607
53
+ O -3.96114 1.09221 -1.1297
54
+ O 4.89457 -3.03272 -2.1359
55
+ O -0.589703 -2.19736 -2.43963
56
+ O -2.59134 4.70307 -1.86215
57
+ O 6.51037 -0.400577 1.79521
58
+ O 0.648681 1.47035 3.35228
59
+ O 4.20546 4.06295 1.69807
60
+ O 1.21311 -1.08765 3.73612
61
+ O 4.27117 -0.331375 -2.40825
62
+ O 3.78761 -0.875105 2.63167
63
+ O 5.97289 2.06845 1.20498
64
+ O 4.09257 2.31807 -3.27069
65
+ O 3.27035 1.70267 2.05962
66
+ O -3.6983 3.20287 0.214704
67
+ O 5.6494 1.18118 3.67975
68
+ O -3.10859 0.694298 -5.24463
69
+ O -4.27621 -1.66598 -0.915151
70
+ As -2.94011 -0.192971 2.92905
71
+ O 4.17681 0.0714795 0.159703
72
+ O -7.42188 2.32796 -2.65864
73
+ O -1.17099 -0.32396 2.81507
74
+ O -3.331 -1.53994 1.81982
75
+ O 1.50797 3.1831 5.37633
76
+ O -3.34279 -1.99222 -5.11358
77
+ O 2.30323 -1.36199 6.28523
78
+ O -3.13892 1.12187 1.72172
79
+ O -4.5677 -3.61353 0.662259
80
+ O 3.57363 2.90382 -0.538855
81
+ O 0.0758231 0.101138 -0.262346
82
+ O -5.55167 -0.583468 -6.12928
83
+ O 1.08675 2.59982 0.243309
84
+ O 4.2004 -4.88388 2.37077
85
+ O 2.56944 -2.03671 -0.999216
86
+ O 4.64352 -2.662 0.622356
87
+ O 7.43705 -0.810846 4.37366
88
+ O -1.40518 2.43423 -0.828184
89
+ O 6.47835 3.76143 3.38453
90
+ O -3.59552 -5.62038 -1.13948
91
+ O 2.01343 1.1367 -1.70133
92
+ O -0.818846 1.90286 -5.44877
93
+ O 8.18008 0.7635 -0.09835
94
+ K -0.106144 -2.14051 0.945689
95
+ K 1.66129 -1.11237 -3.64436
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_380465_0_0.9rscale.xyz ADDED
@@ -0,0 +1,19 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 17
2
+
3
+ V -2.5597 0.348356 -0.93296
4
+ V -0.91918 0.173521 1.9439
5
+ V 2.4659 -0.0236322 1.28052
6
+ V 1.43675 -0.460718 -1.89148
7
+ O -1.84268 1.1286 -2.25083
8
+ O -1.29664 -1.2577 2.7051
9
+ O -3.98406 1.1472 -0.779652
10
+ O 1.18833 1.23462 -2.36881
11
+ O 2.65867 -1.39813 2.13915
12
+ O 3.61039 1.19928 1.55871
13
+ O -2.77747 -1.25491 -1.66692
14
+ O -1.6725 1.0263 3.1697
15
+ O -0.0690785 -1.06148 -1.78238
16
+ O 2.40864 -0.480247 -0.411485
17
+ O 0.761666 0.640366 1.36869
18
+ O -2.01931 0.22653 0.717694
19
+ O 2.61027 -1.18795 -2.79894
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_391146_0_0.9rscale.xyz ADDED
@@ -0,0 +1,44 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 42
2
+
3
+ W -2.14556 -1.78232e-15 -2.02037
4
+ W 1.07278 -1.85811 -2.02037
5
+ W 1.07278 1.85811 -2.02037
6
+ W -3.08356 -1.66528 0.754601
7
+ W 2.98396 -1.8378 0.754601
8
+ W 0.0996064 3.50308 0.754601
9
+ W 2.98396 1.8378 0.754601
10
+ W 0.0996064 -3.50308 0.754601
11
+ W -3.08356 1.66528 0.754601
12
+ O -2.79811 3.50119e-18 -3.59219
13
+ O 1.39906 -2.42324 -3.59219
14
+ O 1.39906 2.42324 -3.59219
15
+ O -0.750231 -1.29944 -2.20163
16
+ O 1.50046 -3.56238e-15 -2.20163
17
+ O -0.750231 1.29944 -2.20163
18
+ O -3.22217 -1.33517 -1.22606
19
+ O 2.76738 -2.1229 -1.22606
20
+ O 0.454792 3.45807 -1.22606
21
+ O 2.76738 2.1229 -1.22606
22
+ O 0.454792 -3.45807 -1.22606
23
+ O -3.22217 1.33517 -1.22606
24
+ O -4.39822 -2.76691 0.875553
25
+ O 4.59533 -2.42552 0.875553
26
+ O -0.197106 5.19243 0.875553
27
+ O 4.59533 2.42552 0.875553
28
+ O -0.197106 -5.19243 0.875553
29
+ O -4.39822 2.76691 0.875553
30
+ O -1.6563 -2.8688 0.27128
31
+ O 3.31261 -6.20223e-17 0.27128
32
+ O -1.6563 2.8688 0.27128
33
+ O -4.09005 0.00076035 0.941077
34
+ O 2.04437 -3.54247 0.941077
35
+ O 2.04569 3.54171 0.941077
36
+ O 2.04437 3.54247 0.941077
37
+ O 2.04569 -3.54171 0.941077
38
+ O -4.09005 -0.00076035 0.941077
39
+ O -2.45833 -1.54807 2.42628
40
+ O 2.56984 -1.35494 2.42628
41
+ O -0.111503 2.90302 2.42628
42
+ O 2.56984 1.35494 2.42628
43
+ O -0.111503 -2.90302 2.42628
44
+ O -2.45833 1.54807 2.42628
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_391374_0_1.1rscale.xyz ADDED
@@ -0,0 +1,33 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 31
2
+
3
+ Rb -0.584166 4.43296 1.61194
4
+ Rb 4.13114 -1.71058 1.61194
5
+ Rb -3.54697 -2.72238 1.61194
6
+ Rb 0.584166 -4.43296 -1.61194
7
+ Rb -4.13114 1.71058 -1.61194
8
+ Rb 3.54697 2.72238 -1.61194
9
+ Nb 1.52646 1.18636 1.36215
10
+ Nb 0.264187 -1.91513 1.36215
11
+ Nb -1.79065 0.728775 1.36215
12
+ Nb -1.52646 -1.18636 -1.36215
13
+ Nb -0.264187 1.91513 -1.36215
14
+ Nb 1.79065 -0.728775 -1.36215
15
+ O 0 8.88178e-16 0
16
+ O 2.69394 2.11613 2.36296
17
+ O 0.485654 -3.39109 2.36296
18
+ O -3.1796 1.27496 2.36296
19
+ O -2.69394 -2.11613 -2.36296
20
+ O -0.485654 3.39109 -2.36296
21
+ O 3.1796 -1.27496 -2.36296
22
+ O 1.47503 -0.60496 2.24567
23
+ O -1.26142 -0.974931 2.24567
24
+ O -0.213603 1.57989 2.24567
25
+ O -1.47503 0.60496 -2.24567
26
+ O 1.26142 0.974931 -2.24567
27
+ O 0.213603 -1.57989 -2.24567
28
+ O -2.72689 -0.361994 -0.0020686
29
+ O 1.04995 2.54255 -0.0020686
30
+ O 1.67694 -2.18056 -0.0020686
31
+ O 2.72689 0.361994 0.0020686
32
+ O -1.04995 -2.54255 0.0020686
33
+ O -1.67694 2.18056 0.0020686
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_401034_0_0.9rscale.xyz ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 13
2
+
3
+ V -0.264848 -0.0905741 0.219499
4
+ V 2.10965 0.027091 2.37702
5
+ V -1.74043 0.289431 -2.63421
6
+ O 0.885966 -0.404141 3.47667
7
+ O -3.05896 1.3178 -2.97548
8
+ O -0.722158 0.145743 -4.00396
9
+ O -0.854074 0.950197 -1.1396
10
+ O 3.08457 -1.28685 1.96619
11
+ O 2.96522 1.3694 2.82096
12
+ O 0.113313 -1.61197 -0.253291
13
+ O 1.19377 0.592164 0.918094
14
+ O -2.33028 -1.15296 -2.20314
15
+ O -1.38174 -0.145346 1.43126
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_403047_2_0.9rscale.xyz ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 9
2
+
3
+ V 0 0 1.76544
4
+ V 0 0 -1.76544
5
+ O 0 0 0
6
+ O -1.36236 -0.786558 2.391
7
+ O 1.36236 -0.786558 2.391
8
+ O 0 1.57312 2.391
9
+ O -1.36236 -0.786558 -2.391
10
+ O 1.36236 -0.786558 -2.391
11
+ O 0 1.57312 -2.391
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_405152_0_1.0rscale.xyz ADDED
@@ -0,0 +1,46 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 44
2
+
3
+ W -0.12424 -3.51286 -1.03306
4
+ W 3.10434 1.64883 -1.03306
5
+ W -2.9801 1.86402 -1.03306
6
+ W 3.10434 -1.64883 -1.03306
7
+ W -2.9801 -1.86402 -1.03306
8
+ W -0.12424 3.51286 -1.03306
9
+ W 0.988935 -1.71289 2.10424
10
+ W 0.988935 1.71289 2.10424
11
+ W -1.97787 -3.39294e-15 2.10424
12
+ Si -1.77636e-15 -5.32907e-15 -0.63457
13
+ O -0.76871 -1.33145 -1.15272
14
+ O 1.53742 -3.65008e-15 -1.15272
15
+ O -0.76871 1.33144 -1.15272
16
+ O 1.63714 -2.83562 -1.18974
17
+ O 1.63714 2.83562 -1.18974
18
+ O -3.27429 -5.04328e-15 -1.18974
19
+ O -1.77636e-15 -5.32907e-15 0.882881
20
+ O 0.166208 -2.8788 1.09261
21
+ O 2.41001 1.58334 1.09261
22
+ O -2.57622 1.29546 1.09261
23
+ O 2.41001 -1.58334 1.09261
24
+ O -2.57622 -1.29546 1.09261
25
+ O 0.166208 2.8788 1.09261
26
+ O -0.806107 -1.39622 3.07887
27
+ O 1.61221 -3.73188e-15 3.07887
28
+ O -0.806107 1.39622 3.07887
29
+ O -2.0402 -3.53373 -0.424841
30
+ O 4.0804 -7.44238e-15 -0.424841
31
+ O -2.0402 3.53373 -0.424841
32
+ O 1.57482 -2.72766 3.39963
33
+ O 1.57482 2.72766 3.39963
34
+ O -3.14963 -3.42554e-15 3.39963
35
+ O 0.166208 -5.15305 -0.437178
36
+ O 4.37957 2.72047 -0.437178
37
+ O -4.54578 2.43259 -0.437178
38
+ O 4.37957 -2.72047 -0.437178
39
+ O -4.54578 -2.43259 -0.437178
40
+ O 0.166208 5.15305 -0.437178
41
+ O -0.43214 -3.67047 -2.57148
42
+ O 3.39479 1.46099 -2.57148
43
+ O -2.96265 2.20948 -2.57148
44
+ O 3.39479 -1.46099 -2.57148
45
+ O -2.96265 -2.20948 -2.57148
46
+ O -0.43214 3.67047 -2.57148
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411084_0_0.9rscale.xyz ADDED
@@ -0,0 +1,10 @@
 
 
 
 
 
 
 
 
 
 
 
1
+ 8
2
+
3
+ La 2.15905 -1.77636e-15 1.08843
4
+ V -0.360528 1.69707 -0.687681
5
+ V -0.360528 -1.69707 -0.687681
6
+ O 0.730987 -2.46981 0.277226
7
+ O 0.730987 2.46981 0.277226
8
+ O -1.67861 1.32894 0.197812
9
+ O -1.67861 -1.32894 0.197812
10
+ O 0.457258 -1.77636e-15 -0.663141
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411150_0_1.1rscale.xyz ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 53
2
+
3
+ K 5.52331 3.55271e-15 1.38301
4
+ K 5.47345 3.55271e-15 -2.99373
5
+ K 0.509029 4.54837 5.39883
6
+ K 0.509029 -4.54837 5.39883
7
+ K 3.43309 -2.49691 -0.660945
8
+ K 3.43309 2.49691 -0.660945
9
+ K 2.69397 -2.87303 2.68347
10
+ K 2.69397 2.87303 2.68347
11
+ Nb -0.556397 3.55271e-15 -2.02283
12
+ Nb -0.541939 3.55271e-15 1.17771
13
+ Nb -2.82622 1.59671 -0.417036
14
+ Nb -2.82622 -1.59671 -0.417036
15
+ Te -3.30821 3.55271e-15 1.8844
16
+ Te -3.29961 3.55271e-15 -2.72485
17
+ Te -0.0736648 2.31814 -0.420374
18
+ Te -0.0736648 -2.31814 -0.420374
19
+ O -1.72203 3.55271e-15 -0.417219
20
+ C 1.71056 3.55271e-15 -2.21737
21
+ N 2.85601 3.55271e-15 -2.31595
22
+ C -0.453195 1.51809 -3.71754
23
+ C -0.453195 -1.51809 -3.71754
24
+ N -0.41331 2.18876 -4.59329
25
+ N -0.41331 -2.18876 -4.59329
26
+ C -0.39586 1.4705 2.85703
27
+ C -0.39586 -1.4705 2.85703
28
+ N -0.268727 2.1865 3.77222
29
+ N -0.268727 -2.1865 3.77222
30
+ C 1.73923 3.55271e-15 1.29836
31
+ N 2.85725 3.55271e-15 1.34414
32
+ C -3.04073 3.28994 1.08787
33
+ C -3.04073 -3.28994 1.08787
34
+ N -3.1554 4.1011 1.85798
35
+ N -3.1554 -4.1011 1.85798
36
+ C -2.98838 3.27182 -1.93404
37
+ C -2.98838 -3.27182 -1.93404
38
+ N -3.11925 4.11696 -2.69247
39
+ N -3.11925 -4.11696 -2.69247
40
+ C -5.10602 1.76959 -0.459081
41
+ C -5.10602 -1.76959 -0.459081
42
+ N -6.24399 1.84663 -0.460248
43
+ N -6.24399 -1.84663 -0.460248
44
+ C 2.12063 -5.80725 -0.448417
45
+ C 2.12063 5.80725 -0.448417
46
+ O 1.18957 -6.42128 -1.05255
47
+ O 1.18957 6.42128 -1.05255
48
+ O 3.00308 -5.15243 -1.12228
49
+ O 3.00308 5.15243 -1.12228
50
+ O 2.15802 -5.71888 0.802139
51
+ O 2.15802 5.71888 0.802139
52
+ O 3.59388 -3.33526 1.87369
53
+ O 3.59388 3.33526 1.87369
54
+ O 4.01765 -3.16532 0.4472
55
+ O 4.01765 3.16532 0.4472
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411150_1_1.0rscale.xyz ADDED
@@ -0,0 +1,36 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 34
2
+
3
+ K 6.86945 -8.88178e-16 -2.07482
4
+ Nb 0.844706 -8.88178e-16 -1.59899
5
+ Nb -1.3289 1.60124 0.125067
6
+ Nb -1.3289 -1.60124 0.125067
7
+ Nb 1.02618 -8.88178e-16 1.58486
8
+ Te 1.43575 2.30455 -0.0316687
9
+ Te 1.43575 -2.30455 -0.0316687
10
+ Te -1.68836 -8.88178e-16 2.46456
11
+ Te -1.944 -8.88178e-16 -2.15387
12
+ O -0.197661 -8.88178e-16 0.0771404
13
+ C 0.941552 1.45464 -3.30934
14
+ C 0.941552 -1.45464 -3.30934
15
+ N 0.96648 2.11852 -4.25974
16
+ N 0.96648 -2.11852 -4.25974
17
+ C 3.01557 -8.88178e-16 -1.96008
18
+ N 4.16724 -8.88178e-16 -2.23344
19
+ C -1.60236 3.24009 -1.34121
20
+ C -1.60236 -3.24009 -1.34121
21
+ N -1.80054 4.08071 -2.15979
22
+ N -1.80054 -4.08071 -2.15979
23
+ C -1.40418 3.25822 1.62808
24
+ C -1.40418 -3.25822 1.62808
25
+ N -1.47522 4.13055 2.40678
26
+ N -1.47522 -4.13055 2.40678
27
+ C -3.54301 1.78545 0.295298
28
+ C -3.54301 -1.78545 0.295298
29
+ N -4.71338 1.86022 0.366826
30
+ N -4.71338 -1.86022 0.366826
31
+ C 1.26562 1.44785 3.27417
32
+ C 1.26562 -1.44785 3.27417
33
+ N 1.42391 2.17064 4.12322
34
+ N 1.42391 -2.17064 4.12322
35
+ C 3.23493 -8.88178e-16 1.76088
36
+ N 4.34049 -8.88178e-16 1.89838
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411558_0_1.1rscale.xyz ADDED
@@ -0,0 +1,49 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 47
2
+
3
+ Th 0 -0.00535347 1.77636e-15
4
+ W 5.15099 0.0153347 -1.66126
5
+ W -5.15099 0.0153347 1.66126
6
+ W 3.53412 0.914991 1.11622
7
+ W -3.53412 0.914991 -1.11622
8
+ W 2.61439 2.14137 -1.77092
9
+ W -2.61439 2.14137 1.77092
10
+ W 2.22611 -0.932035 -2.97941
11
+ W -2.22611 -0.932035 2.97941
12
+ W 3.17038 -2.13158 -0.0748375
13
+ W -3.17038 -2.13158 0.0748375
14
+ O 2.92795 0.000424312 -0.93497
15
+ O -2.92795 0.000424312 0.93497
16
+ O 6.78916 0.0190623 -2.16927
17
+ O -6.78916 0.0190623 2.16927
18
+ O 4.1753 1.56042 2.57184
19
+ O -4.1753 1.56042 -2.57184
20
+ O 2.58316 3.70566 -2.4898
21
+ O -2.58316 3.70566 2.4898
22
+ O 1.87916 -1.63413 -4.49142
23
+ O -1.87916 -1.63413 4.49142
24
+ O 3.576 -3.72345 0.504278
25
+ O -3.576 -3.72345 -0.504278
26
+ O 5.26922 0.747808 0.10761
27
+ O -5.26922 0.747808 -0.10761
28
+ O 4.50745 1.73376 -2.22197
29
+ O -4.50745 1.73376 2.22197
30
+ O 4.19697 -0.733913 -3.15137
31
+ O -4.19697 -0.733913 3.15137
32
+ O 4.96054 -1.69004 -0.825664
33
+ O -4.96054 -1.69004 0.825664
34
+ O 1.77987 0.82236 1.45545
35
+ O -1.77987 0.82236 -1.45545
36
+ O 3.29439 2.48673 0.0145795
37
+ O -3.29439 2.48673 -0.0145795
38
+ O 3.7529 -1.00416 1.41034
39
+ O -3.7529 -1.00416 -1.41034
40
+ O 0.947702 1.93505 -1.16762
41
+ O -0.947702 1.93505 1.16762
42
+ O 2.23116 1.00315 -3.2988
43
+ O -2.23116 1.00315 3.2988
44
+ O 0.599309 -0.817784 -2.23519
45
+ O -0.599309 -0.817784 2.23519
46
+ O 2.69328 -2.47843 -1.91079
47
+ O -2.69328 -2.47843 1.91079
48
+ O 1.44953 -1.93793 0.38789
49
+ O -1.44953 -1.93793 -0.38789
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_411853_0_0.9rscale.xyz ADDED
@@ -0,0 +1,30 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 28
2
+
3
+ Ta -1.28302 -1.68696 -1.09621
4
+ Ta 1.28302 1.68696 1.09621
5
+ Ta -1.97586 1.20529 0.491423
6
+ Ta 1.97586 -1.20529 -0.491423
7
+ Ta -0.201668 -1.14055 2.01141
8
+ Ta 0.201668 1.14055 -2.01141
9
+ Rb 0.332356 -4.70583 1.38944
10
+ Rb -0.332356 4.70583 -1.38944
11
+ Rb -1.72321 -6.8261 -1.60956
12
+ Rb 1.72321 6.8261 1.60956
13
+ O -1.21041 -2.30654 0.756566
14
+ O 1.21041 2.30654 -0.756566
15
+ O 1.79531 -0.0127258 -2.06482
16
+ O -1.79531 0.0127258 2.06482
17
+ O -0.88547 -0.407224 -2.55679
18
+ O 0.88547 0.407224 2.55679
19
+ O -2.67063 -0.394499 -0.478816
20
+ O 2.67063 0.394499 0.478816
21
+ O 1.45717 -1.94545 1.25778
22
+ O -1.45717 1.94545 -1.25778
23
+ O 0.587944 -2.34313 -1.3134
24
+ O -0.587944 2.34313 1.3134
25
+ O 3.51142 -2.09498 -0.884034
26
+ O -3.51142 2.09498 0.884034
27
+ O -2.25937 -2.96828 -1.90122
28
+ O 2.25937 2.96828 1.90122
29
+ O -0.38587 -2.09021 3.56921
30
+ O 0.38587 2.09021 -3.56921
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_413819_0_1.1rscale.xyz ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 45
2
+
3
+ V -3.5193 -8.16761 0.995259
4
+ V 5.14517 3.43842 0.314432
5
+ V -3.09492 -5.12459 0.719782
6
+ V 2.32887 6.76533 -0.478434
7
+ V -2.91106 -2.10741 0.390054
8
+ V 2.14501 3.74814 -0.148706
9
+ V -4.52681 -6.7529 -1.57467
10
+ V 4.13766 4.85313 -2.25549
11
+ V -4.2686 -3.72407 -1.89101
12
+ V 3.50256 5.3648 2.13236
13
+ Na -0.383023 0.820367 0.120674
14
+ O -2.47983 -9.35462 1.3211
15
+ O 6.18464 2.25141 0.640268
16
+ O -1.60471 -1.17808 0.455953
17
+ O 0.838667 2.81881 -0.214605
18
+ O -4.27718 -6.94116 -3.15427
19
+ O 4.38729 4.66486 -3.8351
20
+ O -4.0338 -3.91972 -3.47594
21
+ O 3.26775 5.56045 3.71729
22
+ O -2.25646 -6.56369 1.02887
23
+ O 6.40801 5.04233 0.348044
24
+ O -1.96559 -3.88744 0.764576
25
+ O 1.19954 5.52818 -0.523228
26
+ O -4.2933 -0.953279 0.0462517
27
+ O 3.52725 2.59401 0.195097
28
+ O -3.7814 -4.86662 2.50715
29
+ O 3.01535 6.50735 -2.26581
30
+ O -3.41308 -2.22634 2.1925
31
+ O 2.64703 3.86708 -1.95116
32
+ O -3.3889 -7.99086 -0.840184
33
+ O 5.27557 3.61516 -1.52101
34
+ O -3.22289 -5.31332 -1.18027
35
+ O 2.45684 6.95406 1.42162
36
+ O -2.85976 -2.667 -1.38915
37
+ O 2.09372 4.30773 1.6305
38
+ O -3.94031 -7.56593 2.73634
39
+ O 4.72416 4.04009 2.05551
40
+ O -4.57862 -3.6581 0.323809
41
+ O 3.81257 5.29884 -0.0824608
42
+ O -0.415948 0.814762 2.49247
43
+ O -0.350098 0.825972 -2.25112
44
+ H -0.475733 1.59217 2.74002
45
+ H -0.290314 0.0485662 -2.49867
46
+ H -0.980005 0.35861 2.87274
47
+ H 0.213958 1.28212 -2.6314
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_413950_0_0.9rscale.xyz ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 9
2
+
3
+ Cr -1.31358 -0.782782 0.604071
4
+ Cr 1.32647 0.813156 -0.50329
5
+ O 0.542884 1.7093 -1.62311
6
+ O -2.37969 -0.136579 -0.419466
7
+ O 2.44942 1.72026 0.210395
8
+ O 0.188339 0.193993 0.695597
9
+ O 2.08591 -0.421473 -1.24013
10
+ O -1.96583 -0.813459 2.08436
11
+ O -0.933925 -2.28241 0.191571
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_414047_0_0.9rscale.xyz ADDED
@@ -0,0 +1,48 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 46
2
+
3
+ W 0.16455 2.3429 -2.2778
4
+ W -2.04408 -0.161003 -2.73458
5
+ W 0.692102 -2.5444 -2.27268
6
+ W 2.90327 -0.116061 -1.84402
7
+ W -0.480365 2.36668 2.53384
8
+ W -2.78256 -0.531362 2.23323
9
+ W -2.30803 -2.86062 -0.109169
10
+ W -2.62754 2.13307 -0.41865
11
+ W 1.82287 -0.00022642 2.99734
12
+ W 2.30652 2.44834 0.73632
13
+ W 2.50197 -2.49777 0.541263
14
+ O 0.645896 -1.2517 3.30665
15
+ O 1.12412 -3.08142 1.4734
16
+ O -2.04442 -1.7435 3.26196
17
+ O -1.65861 -3.76548 1.26036
18
+ O 0.735997 1.45105 3.73473
19
+ O 2.97235 1.61399 2.24782
20
+ O 2.83488 -1.02543 1.74007
21
+ O 2.89033 -0.124286 4.38074
22
+ O 3.71626 -1.39221 -0.758053
23
+ O 1.9512 -3.3982 -1.10675
24
+ O 3.78094 -3.55393 1.00421
25
+ O 0.961249 3.36938 1.85325
26
+ O 1.11257 2.8643 -0.728855
27
+ O 3.0971 1.20628 -0.455653
28
+ O 3.38358 3.77575 0.555316
29
+ O 1.54113 1.06698 -2.55286
30
+ O 2.17415 -1.50487 -2.94527
31
+ O 4.24531 0.39714 -2.81357
32
+ O -1.42873 3.16116 -1.60407
33
+ O -0.933179 1.29062 -3.46252
34
+ O 0.641276 3.56412 -3.38746
35
+ O -1.49458 2.77666 0.996839
36
+ O -1.66669 0.900776 2.80885
37
+ O -1.11338 3.47499 3.67346
38
+ O -3.91806 3.2751 -0.3233
39
+ O -3.17299 1.22004 -2.01454
40
+ O -2.92926 -0.547901 -4.15633
41
+ O -0.480365 -1.25997 -3.02098
42
+ O -2.66589 -1.41376 -1.52792
43
+ O -3.50452 -1.8007 0.950747
44
+ O -3.43059 -3.96797 -0.805851
45
+ O -0.734495 -3.10237 -1.20068
46
+ O -3.16144 0.805434 0.672895
47
+ O -4.25767 -0.144436 3.08623
48
+ O 0.63781 -3.71517 -3.52796
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_415648_0_0.9rscale.xyz ADDED
@@ -0,0 +1,15 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 13
2
+
3
+ Cr -0.237887 1.25423 -0.121032
4
+ Cr -0.962423 -0.610378 2.49031
5
+ Cr 1.21209 -0.55847 -2.39241
6
+ O -1.30392 1.857 -1.12897
7
+ O -1.04729 0.0192336 0.777951
8
+ O 1.11382 0.614737 -1.0054
9
+ O 0.305656 2.41709 0.822938
10
+ O 0.044521 0.3072 3.33348
11
+ O -2.43851 -0.512898 3.14025
12
+ O -0.46199 -2.13725 2.44874
13
+ O 2.69076 -0.389884 -2.99299
14
+ O 0.092921 -0.19977 -3.50626
15
+ O 0.992259 -2.06083 -1.86661
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_415841_0_0.9rscale.xyz ADDED
@@ -0,0 +1,58 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 56
2
+
3
+ Sb -2.20789 3.98822 1.51772
4
+ Sb 2.20789 -3.98822 -1.51772
5
+ Sb 0.172466 -4.6072 1.3413
6
+ Sb -0.172466 4.6072 -1.3413
7
+ V -2.2518 -0.806539 3.23168
8
+ V 2.2518 0.806539 -3.23168
9
+ V -2.57572 -2.74741 1.10517
10
+ V 2.57572 2.74741 -1.10517
11
+ V -3.56699 0.871287 1.21555
12
+ V 3.56699 -0.871287 -1.21555
13
+ V -0.631404 1.65779 3.38898
14
+ V 0.631404 -1.65779 -3.38898
15
+ V 0.387067 -1.95172 3.33008
16
+ V -0.387067 1.95172 -3.33008
17
+ V 1.41047 3.22449 1.70942
18
+ V -1.41047 -3.22449 -1.70942
19
+ V 2.89029 -2.05808 1.52978
20
+ V -2.89029 2.05808 -1.52978
21
+ O -3.65303 0.443573 -0.704997
22
+ O 3.65303 -0.443573 0.704997
23
+ O -2.77489 2.48258 0.38277
24
+ O 2.77489 -2.48258 -0.38277
25
+ O -1.35644 5.07962 0.141983
26
+ O 1.35644 -5.07962 -0.141983
27
+ O -0.5403 3.06447 2.00766
28
+ O 0.5403 -3.06447 -2.00766
29
+ O 1.29318 1.72421 2.97067
30
+ O -1.29318 -1.72421 -2.97067
31
+ O 2.05364 -1.00877 2.94168
32
+ O -2.05364 1.00877 -2.94168
33
+ O 1.20081 -3.02393 1.8772
34
+ O -1.20081 3.02393 -1.8772
35
+ O -1.05909 -3.58316 0.196189
36
+ O 1.05909 3.58316 -0.196189
37
+ O -3.3076 -1.02904 1.60288
38
+ O 3.3076 1.02904 -1.60288
39
+ O -2.39655 1.09701 2.74201
40
+ O 2.39655 -1.09701 -2.74201
41
+ O -0.452991 -0.249212 3.68606
42
+ O 0.452991 0.249212 -3.68606
43
+ O -1.36403 -2.42892 2.6126
44
+ O 1.36403 2.42892 -2.6126
45
+ O -3.12792 -1.12801 4.54237
46
+ O 3.12792 1.12801 -4.54237
47
+ O -3.61634 -3.86218 1.62494
48
+ O 3.61634 3.86218 -1.62494
49
+ O -5.04744 1.26394 1.7072
50
+ O 5.04744 -1.26394 -1.7072
51
+ O -0.922432 2.37049 4.77778
52
+ O 0.922432 -2.37049 -4.77778
53
+ O 1.87397 4.57762 2.4283
54
+ O -1.87397 -4.57762 -2.4283
55
+ O 0.482094 -2.68767 4.76748
56
+ O -0.482094 2.68767 -4.76748
57
+ O 4.10855 -2.9178 2.12301
58
+ O -4.10855 2.9178 -2.12301
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_415841_0_1.0rscale.xyz ADDED
@@ -0,0 +1,66 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 64
2
+
3
+ Sb -4.51549 -1.26168 -1.27983
4
+ Sb 4.51549 1.26168 1.27983
5
+ Sb -2.20789 3.98822 1.51772
6
+ Sb 2.20789 -3.98822 -1.51772
7
+ Sb 2.45678 0.563767 4.08342
8
+ Sb -2.45678 -0.563767 -4.08342
9
+ Sb 0.172466 -4.6072 1.3413
10
+ Sb -0.172466 4.6072 -1.3413
11
+ V -2.2518 -0.806539 3.23168
12
+ V 2.2518 0.806539 -3.23168
13
+ V -2.57572 -2.74741 1.10517
14
+ V 2.57572 2.74741 -1.10517
15
+ V -3.56699 0.871287 1.21555
16
+ V 3.56699 -0.871287 -1.21555
17
+ V -0.631404 1.65779 3.38898
18
+ V 0.631404 -1.65779 -3.38898
19
+ V 0.387067 -1.95172 3.33008
20
+ V -0.387067 1.95172 -3.33008
21
+ V 1.41047 3.22449 1.70942
22
+ V -1.41047 -3.22449 -1.70942
23
+ V 2.89029 -2.05808 1.52978
24
+ V -2.89029 2.05808 -1.52978
25
+ O -2.95963 -2.36691 -0.808843
26
+ O 2.95963 2.36691 0.808843
27
+ O -3.65303 0.443573 -0.704997
28
+ O 3.65303 -0.443573 0.704997
29
+ O -2.77489 2.48258 0.38277
30
+ O 2.77489 -2.48258 -0.38277
31
+ O -1.35644 5.07962 0.141983
32
+ O 1.35644 -5.07962 -0.141983
33
+ O -0.5403 3.06447 2.00766
34
+ O 0.5403 -3.06447 -2.00766
35
+ O 1.29318 1.72421 2.97067
36
+ O -1.29318 -1.72421 -2.97067
37
+ O 4.09464 1.01116 3.15529
38
+ O -4.09464 -1.01116 -3.15529
39
+ O 2.05364 -1.00877 2.94168
40
+ O -2.05364 1.00877 -2.94168
41
+ O 1.20081 -3.02393 1.8772
42
+ O -1.20081 3.02393 -1.8772
43
+ O -1.05909 -3.58316 0.196189
44
+ O 1.05909 3.58316 -0.196189
45
+ O -3.3076 -1.02904 1.60288
46
+ O 3.3076 1.02904 -1.60288
47
+ O -2.39655 1.09701 2.74201
48
+ O 2.39655 -1.09701 -2.74201
49
+ O -0.452991 -0.249212 3.68606
50
+ O 0.452991 0.249212 -3.68606
51
+ O -1.36403 -2.42892 2.6126
52
+ O 1.36403 2.42892 -2.6126
53
+ O -3.12792 -1.12801 4.54237
54
+ O 3.12792 1.12801 -4.54237
55
+ O -3.61634 -3.86218 1.62494
56
+ O 3.61634 3.86218 -1.62494
57
+ O -5.04744 1.26394 1.7072
58
+ O 5.04744 -1.26394 -1.7072
59
+ O -0.922432 2.37049 4.77778
60
+ O 0.922432 -2.37049 -4.77778
61
+ O 1.87397 4.57762 2.4283
62
+ O -1.87397 -4.57762 -2.4283
63
+ O 0.482094 -2.68767 4.76748
64
+ O -0.482094 2.68767 -4.76748
65
+ O 4.10855 -2.9178 2.12301
66
+ O -4.10855 2.9178 -2.12301
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_417524_0_1.1rscale.xyz ADDED
@@ -0,0 +1,19 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 17
2
+
3
+ Cr -1.84352 1.29522 2.21676
4
+ Cr -0.602976 1.78785 -0.621428
5
+ O -1.91548 1.13612 0.424897
6
+ O -0.798403 0.196586 2.79292
7
+ O -1.38743 2.80591 2.61013
8
+ O -3.3423 0.98618 2.75326
9
+ O 0.829034 1.42412 0.0388672
10
+ O -0.740476 1.10591 -2.09296
11
+ O -0.768525 3.40458 -0.726001
12
+ Na -0.375843 -0.754162 -3.53154
13
+ Na 1.33513 -0.769372 3.02713
14
+ O -0.55694 -2.03844 -5.50751
15
+ O 3.4333 -1.78387 3.52583
16
+ H 0.145498 -2.03197 -5.89807
17
+ H -0.836208 -2.80862 -5.46743
18
+ H 3.40159 -2.56052 3.3506
19
+ H 4.02354 -1.39555 3.10455
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_417524_1_1.1rscale.xyz ADDED
@@ -0,0 +1,12 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 10
2
+
3
+ Cr -0.598182 0.172168 -1.10225
4
+ Cr 1.31145 0.194928 1.37883
5
+ O -0.320256 -0.122204 0.645739
6
+ O -2.15562 -0.147013 -1.41362
7
+ O 0.407182 -0.77912 -1.9567
8
+ O -0.277573 1.72989 -1.40239
9
+ O 2.36206 -0.899932 0.780551
10
+ O 1.12974 0.0708801 2.97971
11
+ O 1.73523 1.70508 0.98634
12
+ Na -3.59403 -1.92468 -0.89621
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_417857_0_1.1rscale.xyz ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 45
2
+
3
+ Nb 1.72101 -1.61733 0.361477
4
+ Nb 1.72101 1.61733 -0.361477
5
+ Nb -1.72101 1.61733 -0.361477
6
+ Nb -1.72101 -1.61733 0.361477
7
+ Nb 1.77636e-15 0.520745 2.31034
8
+ Nb 1.77636e-15 -0.520745 -2.31034
9
+ O 1.77636e-15 0 0
10
+ O 1.77636e-15 1.01165 4.00096
11
+ O 1.77636e-15 -1.01165 -4.00096
12
+ O 2.79858 0 0
13
+ O -2.79858 0 0
14
+ O 2.9776 -2.84233 0.661654
15
+ O 2.9776 2.84233 -0.661654
16
+ O -2.9776 2.84233 -0.661654
17
+ O -2.9776 -2.84233 0.661654
18
+ O 1.35249 -0.962402 2.19491
19
+ O 1.35249 0.962402 -2.19491
20
+ O -1.35249 0.962402 -2.19491
21
+ O -1.35249 -0.962402 2.19491
22
+ O 1.39536 -1.75753 -1.58609
23
+ O 1.39536 1.75753 1.58609
24
+ O -1.39536 1.75753 1.58609
25
+ O -1.39536 -1.75753 -1.58609
26
+ O 1.77636e-15 -2.73655 0.598935
27
+ O 1.77636e-15 2.73655 -0.598935
28
+ Na 1.77636e-15 -2.79829 3.0916
29
+ Na 1.77636e-15 2.79829 -3.0916
30
+ O 1.77636e-15 -2.29865 5.35962
31
+ O 1.77636e-15 2.29865 -5.35962
32
+ O 1.68277 -4.41147 2.75064
33
+ O 1.68277 4.41147 -2.75064
34
+ O -1.68277 4.41147 -2.75064
35
+ O -1.68277 -4.41147 2.75064
36
+ H 0.663165 -2.54732 5.77775
37
+ H 0.663165 2.54732 -5.77775
38
+ H -0.663165 2.54732 -5.77775
39
+ H -0.663165 -2.54732 5.77775
40
+ H 2.18371 -4.54879 3.39569
41
+ H 2.18371 4.54879 -3.39569
42
+ H -2.18371 4.54879 -3.39569
43
+ H -2.18371 -4.54879 3.39569
44
+ H 2.10321 -4.07571 2.15779
45
+ H 2.10321 4.07571 -2.15779
46
+ H -2.10321 4.07571 -2.15779
47
+ H -2.10321 -4.07571 2.15779
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_418527_0_0.9rscale.xyz ADDED
@@ -0,0 +1,204 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 202
2
+
3
+ W -4.44264 -6.38003 0.292798
4
+ W 4.44264 6.38003 -0.292798
5
+ W -5.33736 5.54416 -0.988078
6
+ W 5.33736 -5.54416 0.988078
7
+ W -4.26619 -2.76312 -5.86772
8
+ W 4.26619 2.76312 5.86772
9
+ W -5.42789 1.92767 5.16085
10
+ W 5.42789 -1.92767 -5.16085
11
+ W -2.24072 7.38999 0.149665
12
+ W 2.24072 -7.38999 -0.149665
13
+ W -6.43393 -0.0843368 -4.35148
14
+ W 6.43393 0.0843368 4.35148
15
+ W -3.39041 -8.0753 -2.88013
16
+ W 3.39041 8.0753 2.88013
17
+ W -6.61315 -3.70311 1.83721
18
+ W 6.61315 3.70311 -1.83721
19
+ W -0.298855 8.64817 3.09858
20
+ W 0.298855 -8.64817 -3.09858
21
+ W -3.28925 -6.38752 -5.79033
22
+ W 3.28925 6.38752 5.79033
23
+ W -7.16513 6.82087 1.93892
24
+ W 7.16513 -6.82087 -1.93892
25
+ W -2.34788 3.79578 6.30095
26
+ W 2.34788 -3.79578 -6.30095
27
+ W -4.05048 8.69356 3.09611
28
+ W 4.05048 -8.69356 -3.09611
29
+ W -7.22333 5.12559 4.80283
30
+ W 7.22333 -5.12559 -4.80283
31
+ W -6.84503 -5.31759 -5.22909
32
+ W 6.84503 5.31759 5.22909
33
+ W -0.38477 6.96268 6.0116
34
+ W 0.38477 -6.96268 -6.0116
35
+ W -9.13056 -1.06202 1.10662
36
+ W 9.13056 1.06202 -1.10662
37
+ W -4.12531 7.01182 5.95375
38
+ W 4.12531 -7.01182 -5.95375
39
+ W -9.13656 -4.2866 -0.797318
40
+ W 9.13656 4.2866 0.797318
41
+ W -8.4146 3.78391 0.10896
42
+ W 8.4146 -3.78391 -0.10896
43
+ W -9.03956 -2.60653 -3.66442
44
+ W 9.03956 2.60653 3.66442
45
+ W -9.04418 0.632422 -1.78558
46
+ W 9.04418 -0.632422 1.78558
47
+ W -6.93649 -6.98725 -2.35434
48
+ W 6.93649 6.98725 2.35434
49
+ W -8.46356 2.08489 3.00121
50
+ W 8.46356 -2.08489 -3.00121
51
+ O -6.06487 6.55953 0.492697
52
+ O 6.06487 -6.55953 -0.492697
53
+ O -6.9933 4.47922 -0.754459
54
+ O 6.9933 -4.47922 0.754459
55
+ O -7.67231 -1.54097 -4.29512
56
+ O 7.67231 1.54097 4.29512
57
+ O -1.06239 2.76125 5.67604
58
+ O 1.06239 -2.76125 -5.67604
59
+ O -3.85694 2.6967 5.70059
60
+ O 3.85694 -2.6967 -5.70059
61
+ O -0.919199 6.3742 -0.430229
62
+ O 0.919199 -6.3742 0.430229
63
+ O -2.7576 -5.78904 0.66548
64
+ O 2.7576 5.78904 -0.66548
65
+ O -3.58441 5.23721 6.30922
66
+ O 3.58441 -5.23721 -6.30922
67
+ O -5.35815 -7.85686 -3.00175
68
+ O 5.35815 7.85686 3.00175
69
+ O -5.84777 -3.84409 -5.62561
70
+ O 5.84777 3.84409 5.62561
71
+ O -5.27962 -6.31797 -5.60218
72
+ O 5.27962 6.31797 5.60218
73
+ O -7.8155 -4.423 0.50611
74
+ O 7.8155 4.423 -0.50611
75
+ O -5.18724 -1.33065 -5.17132
76
+ O 5.18724 1.33065 5.17132
77
+ O -7.85707 -2.18859 1.83584
78
+ O 7.85707 2.18859 -1.83584
79
+ O -4.6699 0.553916 4.31374
80
+ O 4.6699 -0.553916 -4.31374
81
+ O -3.72761 6.3617 -0.629337
82
+ O 3.72761 -6.3617 0.629337
83
+ O -3.41351 -4.52503 -6.15319
84
+ O 3.41351 4.52503 6.15319
85
+ O -5.67224 7.86727 2.85046
86
+ O 5.67224 -7.86727 -2.85046
87
+ O 1.45039 7.80896 2.83185
88
+ O -1.45039 -7.80896 -2.83185
89
+ O -8.24046 -5.71824 -1.83925
90
+ O 8.24046 5.71824 1.83925
91
+ O 0.0277145 8.47324 4.96903
92
+ O -0.0277145 -8.47324 -4.96903
93
+ O -2.2264 7.52159 6.10291
94
+ O 2.2264 -7.52159 -6.10291
95
+ O -5.34429 -2.64047 2.4532
96
+ O 5.34429 2.64047 -2.4532
97
+ O -5.81544 6.52413 -2.33228
98
+ O 5.81544 -6.52413 2.33228
99
+ O -7.19654 -4.47297 3.21673
100
+ O 7.19654 4.47297 -3.21673
101
+ O -9.58923 -1.04952 -2.58853
102
+ O 9.58923 1.04952 2.58853
103
+ O -3.44122 8.14214 1.39669
104
+ O 3.44122 -8.14214 -1.39669
105
+ O -8.13884 -4.18144 -4.42867
106
+ O 8.13884 4.18144 4.42867
107
+ O -10.4345 -5.20806 -0.159158
108
+ O 10.4345 5.20806 0.159158
109
+ O -2.61902 -2.199 -5.44577
110
+ O 2.61902 2.199 5.44577
111
+ O -1.0393 5.23721 6.38827
112
+ O 1.0393 -5.23721 -6.38827
113
+ O -4.5729 4.17311 -1.7923
114
+ O 4.5729 -4.17311 1.7923
115
+ O -8.29127 5.40797 1.25302
116
+ O 8.29127 -5.40797 -1.25302
117
+ O 1.3303 6.23676 5.59888
118
+ O -1.3303 -6.23676 -5.59888
119
+ O -7.85707 -8.33997 -1.97633
120
+ O 7.85707 8.33997 1.97633
121
+ O -5.83853 6.27841 5.35059
122
+ O 5.83853 -6.27841 -5.35059
123
+ O -8.16193 0.476867 1.96307
124
+ O 8.16193 -0.476867 -1.96307
125
+ O -5.38586 -5.01231 1.18954
126
+ O 5.38586 5.01231 -1.18954
127
+ O -2.16635 9.11254 3.50479
128
+ O 2.16635 -9.11254 -3.50479
129
+ O -2.19407 8.65025 -0.974507
130
+ O 2.19407 -8.65025 0.974507
131
+ O -7.7185 0.655953 -3.15125
132
+ O 7.7185 -0.655953 3.15125
133
+ O -8.17579 8.11924 1.5029
134
+ O 8.17579 -8.11924 -1.5029
135
+ O -7.05335 1.56804 4.09757
136
+ O 7.05335 -1.56804 -4.09757
137
+ O -5.19648 0.999547 -3.67313
138
+ O 5.19648 -0.999547 3.67313
139
+ O -10.3606 -1.08284 2.18566
140
+ O 10.3606 1.08284 -2.18566
141
+ O -6.18496 3.69832 5.29938
142
+ O 6.18496 -3.69832 -5.29938
143
+ O -3.59365 -7.4612 -1.14699
144
+ O 3.59365 7.4612 1.14699
145
+ O -0.91458 8.1713 1.43353
146
+ O 0.91458 -8.1713 -1.43353
147
+ O -7.89403 6.52205 3.6575
148
+ O 7.89403 -6.52205 -3.6575
149
+ O 0.115477 7.57782 7.53473
150
+ O -0.115477 -7.57782 -7.53473
151
+ O -8.36517 3.84617 3.90296
152
+ O 8.36517 -3.84617 -3.90296
153
+ O -5.89396 1.21403 6.59301
154
+ O 5.89396 -1.21403 -6.59301
155
+ O -3.24722 -8.01928 -4.81055
156
+ O 3.24722 8.01928 4.81055
157
+ O -7.51526 -6.78443 -4.12836
158
+ O 7.51526 6.78443 4.12836
159
+ O -9.35828 2.8966 1.50635
160
+ O 9.35828 -2.8966 -1.50635
161
+ O 0.161668 10.2849 2.79852
162
+ O -0.161668 -10.2849 -2.79852
163
+ O -9.69085 -2.61965 0.00923651
164
+ O 9.69085 2.61965 -0.00923651
165
+ O -8.26817 5.32051 6.10298
166
+ O 8.26817 -5.32051 -6.10298
167
+ O -5.96787 -6.65115 -0.779973
168
+ O 5.96787 6.65115 0.779973
169
+ O -9.83866 1.53889 3.85939
170
+ O 9.83866 -1.53889 -3.85939
171
+ O -7.70002 -5.712 -6.63738
172
+ O 7.70002 5.712 6.63738
173
+ O -9.77862 4.25224 -0.814548
174
+ O 9.77862 -4.25224 0.814548
175
+ O -4.56828 -7.67777 1.43772
176
+ O 4.56828 7.67777 -1.43772
177
+ O -4.36966 -2.3177 -7.52766
178
+ O 4.36966 2.3177 7.52766
179
+ O -3.35808 -9.75183 -2.62902
180
+ O 3.35808 9.75183 2.62902
181
+ O -3.22413 -7.05722 -7.32613
182
+ O 3.22413 7.05722 7.32613
183
+ O -6.95635 0.818379 -5.73716
184
+ O 6.95635 -0.818379 5.73716
185
+ O -10.0142 0.129108 -0.203471
186
+ O 10.0142 -0.129108 0.203471
187
+ O -10.3052 1.56179 -2.51275
188
+ O 10.3052 -1.56179 2.51275
189
+ O -4.41123 8.63359 4.99647
190
+ O 4.41123 -8.63359 -4.99647
191
+ O -4.52209 10.3057 2.80932
192
+ O 4.52209 -10.3057 -2.80932
193
+ O -2.34188 3.43594 8.0179
194
+ O 2.34188 -3.43594 -8.0179
195
+ O -10.0188 -3.71498 -2.44567
196
+ O 10.0188 3.71498 2.44567
197
+ O -8.12498 2.03241 -0.793548
198
+ O 8.12498 -2.03241 0.793548
199
+ O -10.222 -2.44889 -4.83272
200
+ O 10.222 2.44889 4.83272
201
+ O -4.62371 7.56116 7.50795
202
+ O 4.62371 -7.56116 -7.50795
203
+ K -0.937675 -6.53662 2.27677
204
+ K 0.937675 6.53662 -2.27677
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_418550_0_1.0rscale.xyz ADDED
@@ -0,0 +1,55 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 53
2
+
3
+ K 1.20421 -1.77161 -5.66666
4
+ Ca 3.60605 -2.03483 1.41005
5
+ Ge 0.126425 -0.0846035 0.146685
6
+ W -2.88784 1.52662 -1.07605
7
+ W -0.998879 -0.278421 -3.22974
8
+ W -2.78413 -1.83145 -0.875084
9
+ W 1.95429 1.7239 -2.2315
10
+ W 0.0860742 3.56468 -0.0801747
11
+ W 2.89745 1.91536 1.03227
12
+ W -1.81571 -1.56754 2.70402
13
+ W 0.951925 0.178068 3.59532
14
+ W -1.91262 1.77627 2.54624
15
+ W 2.18735 -2.02624 -1.9791
16
+ W 0.39229 -3.55212 0.354119
17
+ O -4.2149 2.62704 -1.37076
18
+ O -1.01321 -0.280915 -4.99286
19
+ O -4.08668 -2.93396 -1.1404
20
+ O 2.79186 2.28623 -3.70855
21
+ O -0.300466 5.20943 -0.187492
22
+ O 4.2626 2.86256 1.64856
23
+ O -2.83466 -2.62917 3.58354
24
+ O 1.57378 0.361911 5.21216
25
+ O -2.99682 2.89442 3.27711
26
+ O 2.773 -2.55436 -3.52684
27
+ O -0.21373 -5.13813 0.405994
28
+ O -0.651181 1.53534 3.84061
29
+ O 1.87547 -3.70147 1.209
30
+ O -2.63857 0.0335711 3.09798
31
+ O -2.35196 -1.52223 -2.73124
32
+ O -0.458854 -1.1177 4.0106
33
+ O 1.94713 -1.04566 2.90079
34
+ O -3.7963 -0.181166 -1.01256
35
+ O -2.37082 1.07955 -2.82923
36
+ O -0.786942 2.99001 1.55139
37
+ O 3.23308 2.17817 -0.873611
38
+ O 3.45935 0.291256 0.921441
39
+ O 0.344397 1.15297 -2.96863
40
+ O 0.98926 3.371 -1.75095
41
+ O -1.29982 -2.84113 -0.666325
42
+ O 1.702 3.66193 0.747333
43
+ O -2.78564 -1.59012 1.03547
44
+ O 0.329312 -1.40447 -2.89656
45
+ O -0.628555 -2.83421 1.8903
46
+ O 3.57625 -2.25372 -0.936301
47
+ O -2.83844 1.49794 0.791968
48
+ O 1.85285 1.61985 2.60954
49
+ O 1.23815 -3.60865 -1.40852
50
+ O -1.44689 2.68938 -0.898219
51
+ O 2.29784 -0.103583 -2.13618
52
+ O -0.466396 0.0626645 1.79743
53
+ O 1.076 1.34693 -0.187176
54
+ O -1.27719 -0.0744901 -0.901748
55
+ O 1.12879 -1.47513 -0.0574876
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_418917_0_1.0rscale.xyz ADDED
@@ -0,0 +1,80 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 78
2
+
3
+ W 0.71444 -3.45405 -1.85109
4
+ W -3.34852 1.1083 -1.85109
5
+ W 2.63408 2.34575 -1.85109
6
+ W -2.54631 -2.44857 -1.87867
7
+ W -0.847365 3.42945 -1.87867
8
+ W 3.39367 -0.980887 -1.87867
9
+ W 0.833939 -3.45155 1.86442
10
+ W -3.4061 1.00356 1.86442
11
+ W 2.57216 2.44799 1.86442
12
+ W 3.35556 -1.1451 1.82729
13
+ W -2.66947 -2.33345 1.82729
14
+ W -0.686091 3.47855 1.82729
15
+ W 1.29978 -1.40436 4.88991
16
+ W -1.8661 -0.423469 4.88991
17
+ W 0.566315 1.82782 4.88991
18
+ W 1.27549 -1.41012 -4.88175
19
+ W -1.85894 -0.399542 -4.88175
20
+ W 0.583458 1.80966 -4.88175
21
+ O 2.58082 -0.978196 3.61203
22
+ O -2.13755 -1.74596 3.61203
23
+ O -0.443266 2.72415 3.61203
24
+ O 0.00110955 -5.32911e-15 3.73894
25
+ O -0.000554776 -0.0009609 3.73894
26
+ O -0.000554776 0.0009609 3.73894
27
+ O 0.763372 -2.69244 3.65903
28
+ O -2.71341 0.685122 3.65903
29
+ O 1.95004 2.00732 3.65903
30
+ O 2.64406 -2.94035 1.78671
31
+ O -3.86845 -0.819648 1.78671
32
+ O 1.22439 3.76 1.78671
33
+ O -1.04742 -3.22094 1.80551
34
+ O -2.2657 2.51756 1.80551
35
+ O 3.31312 0.703379 1.80551
36
+ O 0.994713 -5.09373 2.30532
37
+ O -4.90866 1.68542 2.30532
38
+ O 3.91394 3.40831 2.30532
39
+ O 4.94416 -1.46826 2.35075
40
+ O -3.74363 -3.54764 2.35075
41
+ O -1.20053 5.0159 2.35075
42
+ O -2.81993 -2.66073 -0.0229476
43
+ O -0.894299 3.77249 -0.0229476
44
+ O 3.71422 -1.11176 -0.0229476
45
+ O -3.82019 -3.42273 -2.35278
46
+ O -1.05407 5.01974 -2.35278
47
+ O 4.87426 -1.59702 -2.35278
48
+ O -1.16725 -3.77057 -1.93288
49
+ O -2.68179 2.89615 -1.93288
50
+ O 3.84904 0.874419 -1.93288
51
+ O 0.768365 -3.78691 0.00838841
52
+ O -3.66374 1.22803 0.00838841
53
+ O 2.89538 2.55888 0.00838841
54
+ O 2.32118 -2.5214 -1.66652
55
+ O -3.34419 -0.749502 -1.66652
56
+ O 1.02301 3.2709 -1.66652
57
+ O 0.703456 -2.70397 -3.62032
58
+ O -2.69344 0.742776 -3.62032
59
+ O 1.98998 1.9612 -3.62032
60
+ O 1.21773 -4.98995 -2.35278
61
+ O -4.93029 1.44039 -2.35278
62
+ O 3.71256 3.54956 -2.35278
63
+ O 0.00110955 -5.32911e-15 -3.71903
64
+ O -0.000554776 -0.0009609 -3.71903
65
+ O -0.000554776 0.0009609 -3.71903
66
+ O -2.05933 -1.80265 -3.60622
67
+ O -0.531475 2.68475 -3.60622
68
+ O 2.5908 -0.882106 -3.60622
69
+ O 2.18471 -2.34844 -6.00656
70
+ O -3.12616 -0.717792 -6.00656
71
+ O 0.941455 3.06623 -6.00656
72
+ O -0.418301 -1.45288 -5.6838
73
+ O -1.04908 1.0887 -5.6838
74
+ O 1.46738 0.364181 -5.6838
75
+ O 2.15808 -2.32538 6.04527
76
+ O -3.09288 -0.706262 6.04527
77
+ O 0.934797 3.03164 6.04527
78
+ O -0.491531 -1.47979 5.68177
79
+ O -1.03577 1.16557 5.68177
80
+ O 1.5273 0.314214 5.68177
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_418917_0_1.1rscale.xyz ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 99
2
+
3
+ W 0.71444 -3.45405 -1.5214
4
+ W -3.34852 1.1083 -1.5214
5
+ W 2.63408 2.34575 -1.5214
6
+ W -2.54631 -2.44857 -1.54898
7
+ W -0.847365 3.42945 -1.54898
8
+ W 3.39367 -0.980887 -1.54898
9
+ W 0.833939 -3.45155 2.19411
10
+ W -3.4061 1.00356 2.19411
11
+ W 2.57216 2.44799 2.19411
12
+ W 3.35556 -1.1451 2.15697
13
+ W -2.66947 -2.33345 2.15697
14
+ W -0.686091 3.47855 2.15697
15
+ W 1.29978 -1.40436 5.2196
16
+ W -1.8661 -0.423469 5.2196
17
+ W 0.566315 1.82782 5.2196
18
+ W 1.27549 -1.41012 -4.55207
19
+ W -1.85894 -0.399542 -4.55207
20
+ W 0.583458 1.80966 -4.55207
21
+ I 0.00110955 -2.9342e-16 0.32554
22
+ I -0.000554776 -0.0009609 0.32554
23
+ I -0.000554776 0.0009609 0.32554
24
+ K -6.19796 -4.68919 -2.45292
25
+ K -0.961981 7.71218 -2.45292
26
+ K 7.15994 -3.02299 -2.45292
27
+ O 2.58082 -0.978196 3.94171
28
+ O -2.13755 -1.74596 3.94171
29
+ O -0.443266 2.72415 3.94171
30
+ O 0.00110955 -2.9342e-16 4.06863
31
+ O -0.000554776 -0.0009609 4.06863
32
+ O -0.000554776 0.0009609 4.06863
33
+ O 0.763372 -2.69244 3.98872
34
+ O -2.71341 0.685122 3.98872
35
+ O 1.95004 2.00732 3.98872
36
+ O 2.64406 -2.94035 2.11639
37
+ O -3.86845 -0.819648 2.11639
38
+ O 1.22439 3.76 2.11639
39
+ O 1.0513 -1.12906 1.42857
40
+ O -1.50344 -0.345924 1.42857
41
+ O 0.452142 1.47498 1.42857
42
+ O -1.04742 -3.22094 2.13519
43
+ O -2.2657 2.51756 2.13519
44
+ O 3.31312 0.703379 2.13519
45
+ O 0.994713 -5.09373 2.635
46
+ O -4.90866 1.68542 2.635
47
+ O 3.91394 3.40831 2.635
48
+ O 4.94416 -1.46826 2.68044
49
+ O -3.74363 -3.54764 2.68044
50
+ O -1.20053 5.0159 2.68044
51
+ O -2.81993 -2.66073 0.306738
52
+ O -0.894299 3.77249 0.306738
53
+ O 3.71422 -1.11176 0.306738
54
+ O -3.82019 -3.42273 -2.02309
55
+ O -1.05407 5.01974 -2.02309
56
+ O 4.87426 -1.59702 -2.02309
57
+ O -1.16725 -3.77057 -1.60319
58
+ O -2.68179 2.89615 -1.60319
59
+ O 3.84904 0.874419 -1.60319
60
+ O 0.768365 -3.78691 0.338074
61
+ O -3.66374 1.22803 0.338074
62
+ O 2.89538 2.55888 0.338074
63
+ O -0.43328 -1.47883 -0.793155
64
+ O -1.06406 1.11464 -0.793155
65
+ O 1.49734 0.364181 -0.793155
66
+ O 2.32118 -2.5214 -1.33683
67
+ O -3.34419 -0.749502 -1.33683
68
+ O 1.02301 3.2709 -1.33683
69
+ O 0.703456 -2.70397 -3.29063
70
+ O -2.69344 0.742776 -3.29063
71
+ O 1.98998 1.9612 -3.29063
72
+ O 1.21773 -4.98995 -2.02309
73
+ O -4.93029 1.44039 -2.02309
74
+ O 3.71256 3.54956 -2.02309
75
+ O 0.00110955 -2.9342e-16 -3.38934
76
+ O -0.000554776 -0.0009609 -3.38934
77
+ O -0.000554776 0.0009609 -3.38934
78
+ O -2.05933 -1.80265 -3.27653
79
+ O -0.531475 2.68475 -3.27653
80
+ O 2.5908 -0.882106 -3.27653
81
+ O 2.18471 -2.34844 -5.67687
82
+ O -3.12616 -0.717792 -5.67687
83
+ O 0.941455 3.06623 -5.67687
84
+ O -0.418301 -1.45288 -5.35411
85
+ O -1.04908 1.0887 -5.35411
86
+ O 1.46738 0.364181 -5.35411
87
+ O 2.15808 -2.32538 6.37495
88
+ O -3.09288 -0.706261 6.37495
89
+ O 0.934797 3.03164 6.37495
90
+ O -0.491531 -1.47979 6.01146
91
+ O -1.03577 1.16557 6.01146
92
+ O 1.5273 0.314214 6.01146
93
+ O -7.54939 -7.01265 -2.18656
94
+ O -2.29844 10.0443 -2.18656
95
+ O 9.84783 -3.03164 -2.18656
96
+ O -7.19322 -4.66805 -4.89869
97
+ O -0.44604 8.56354 -4.89869
98
+ O 7.63926 -3.89549 -4.89869
99
+ O -6.27452 -3.91086 0.00539043
100
+ O -0.249649 7.38932 0.00539043
101
+ O 6.52416 -3.47846 0.00539043
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419048_0_0.9rscale.xyz ADDED
@@ -0,0 +1,50 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 48
2
+
3
+ W -1.06581e-14 2.50349 -2.50349
4
+ W 2.50349 2.50349 -1.06581e-14
5
+ W 2.50349 -1.06581e-14 -2.50349
6
+ W -1.06581e-14 -2.50349 2.50349
7
+ W 2.50349 -2.50349 -1.06581e-14
8
+ W 2.50349 -1.06581e-14 2.50349
9
+ W -1.06581e-14 2.50349 2.50349
10
+ W -2.50349 2.50349 -1.06581e-14
11
+ W -2.50349 -1.06581e-14 2.50349
12
+ W -1.06581e-14 -2.50349 -2.50349
13
+ W -2.50349 -2.50349 -1.06581e-14
14
+ W -2.50349 -1.06581e-14 -2.50349
15
+ O -1.06581e-14 3.68453 -3.68453
16
+ O 3.68453 3.68453 -1.06581e-14
17
+ O 3.68453 -1.06581e-14 -3.68453
18
+ O -1.06581e-14 -3.68453 3.68453
19
+ O 3.68453 -3.68453 -1.06581e-14
20
+ O 3.68453 -1.06581e-14 3.68453
21
+ O -1.06581e-14 3.68453 3.68453
22
+ O -3.68453 3.68453 -1.06581e-14
23
+ O -3.68453 -1.06581e-14 3.68453
24
+ O -1.06581e-14 -3.68453 -3.68453
25
+ O -3.68453 -3.68453 -1.06581e-14
26
+ O -3.68453 -1.06581e-14 -3.68453
27
+ O 1.30514 1.30514 -3.21742
28
+ O 1.30514 3.21742 -1.30514
29
+ O 3.21742 1.30514 -1.30514
30
+ O 1.30514 -1.30514 3.21742
31
+ O 1.30514 -3.21742 1.30514
32
+ O 3.21742 -1.30514 1.30514
33
+ O -1.30514 1.30514 3.21742
34
+ O -1.30514 3.21742 1.30514
35
+ O -3.21742 1.30514 1.30514
36
+ O -1.30514 -1.30514 -3.21742
37
+ O -1.30514 -3.21742 -1.30514
38
+ O -3.21742 -1.30514 -1.30514
39
+ O -1.30514 -1.30514 3.21742
40
+ O -1.30514 -3.21742 1.30514
41
+ O -3.21742 -1.30514 1.30514
42
+ O -1.30514 1.30514 -3.21742
43
+ O -1.30514 3.21742 -1.30514
44
+ O -3.21742 1.30514 -1.30514
45
+ O 1.30514 -1.30514 -3.21742
46
+ O 1.30514 -3.21742 -1.30514
47
+ O 3.21742 -1.30514 -1.30514
48
+ O 1.30514 1.30514 3.21742
49
+ O 1.30514 3.21742 1.30514
50
+ O 3.21742 1.30514 1.30514
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419348_0_0.9rscale.xyz ADDED
@@ -0,0 +1,41 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 39
2
+
3
+ W 1.02312 0.305386 2.71461
4
+ W 0.17462 2.85564 0.145673
5
+ W -2.48842 0.576001 1.40942
6
+ W 3.40674 -0.980964 0.807273
7
+ W 2.67238 1.63665 -1.72098
8
+ W -0.355943 1.99402 -3.0197
9
+ W -3.09815 -0.284544 -1.76974
10
+ W -2.48059 -2.61154 0.467997
11
+ W 0.968319 -2.89304 1.84482
12
+ O 1.08751 1.16483 4.22854
13
+ O -0.0185641 4.40002 0.935434
14
+ O -3.42392 1.45129 2.56308
15
+ O 5.12419 -1.01387 1.07582
16
+ O 4.12038 2.44997 -2.22705
17
+ O -1.05267 2.93354 -4.28687
18
+ O -4.50348 0.0347442 -2.70546
19
+ O -3.4277 -3.87587 1.12986
20
+ O 1.0711 -4.27797 2.86533
21
+ O 0.975137 1.82448 1.5124
22
+ O -1.4605 2.01108 0.585003
23
+ O -0.893577 0.24762 2.38343
24
+ O 2.8691 0.147752 2.40609
25
+ O 0.872863 -1.50795 3.29455
26
+ O 1.95116 3.12539 -0.613573
27
+ O -0.595593 3.33038 -1.57437
28
+ O -3.61963 0.733819 -0.155513
29
+ O -3.12719 -1.17155 1.70461
30
+ O 3.2479 0.712794 -0.214198
31
+ O 1.45494 2.48413 -3.14986
32
+ O -2.00849 1.15431 -2.31199
33
+ O -3.74336 -1.85749 -0.816234
34
+ O -0.912516 -2.72739 1.62083
35
+ O 2.90067 -2.47246 1.87834
36
+ O 3.21507 -1.91005 -0.742079
37
+ O 2.62794 0.158265 -2.78167
38
+ O -1.59182 -3.42121 -0.905053
39
+ O 1.17085 -3.6078 0.193882
40
+ O -2.10066 -1.43174 -2.92096
41
+ O -0.0311906 0.313323 -3.85168
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419466_0_1.0rscale.xyz ADDED
@@ -0,0 +1,152 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 150
2
+
3
+ W 2.65566 -2.13465 11.1747
4
+ W -2.65566 2.13465 -11.1747
5
+ W 2.12481 -5.18234 9.24799
6
+ W -2.12481 5.18234 -9.24799
7
+ W 5.21807 -4.61914 10.3567
8
+ W -5.21807 4.61914 -10.3567
9
+ W 4.77128 -5.72193 7.2707
10
+ W -4.77128 5.72193 -7.2707
11
+ W 1.60656 0.0658799 9.02613
12
+ W -1.60656 -0.0658799 -9.02613
13
+ W 4.61847 0.300393 10.2315
14
+ W -4.61847 -0.300393 -10.2315
15
+ W 7.35348 -1.68107 8.98665
16
+ W -7.35348 1.68107 -8.98665
17
+ W 6.90386 -2.84678 5.94863
18
+ W -6.90386 2.84678 -5.94863
19
+ W 3.42185 -3.47641 4.71357
20
+ W -3.42185 3.47641 -4.71357
21
+ W 0.8665 -2.71111 6.71069
22
+ W -0.8665 2.71111 -6.71069
23
+ W 4.14625 -0.755942 7.18793
24
+ W -4.14625 0.755942 -7.18793
25
+ W 2.88641 -0.533663 2.50523
26
+ W -2.88641 0.533663 -2.50523
27
+ W 0.458091 0.368448 4.52582
28
+ W -0.458091 -0.368448 -4.52582
29
+ W 1.96693 -3.0303 -0.0426321
30
+ W -1.96693 3.0303 0.0426321
31
+ W 0.915711 2.31864 1.47372
32
+ W -0.915711 -2.31864 -1.47372
33
+ W -2.391 0.989001 3.06138
34
+ W 2.391 -0.989001 -3.06138
35
+ W -0.572643 -2.03 1.86772
36
+ W 0.572643 2.03 -1.86772
37
+ Na -5.56397 -1.34927 2.68752
38
+ Na 5.56397 1.34927 -2.68752
39
+ O 2.07677 -2.43486 12.7679
40
+ O -2.07677 2.43486 -12.7679
41
+ O 0.761719 -6.11602 9.72732
42
+ O -0.761719 6.11602 -9.72732
43
+ O 5.9878 -5.3727 11.7058
44
+ O -5.9878 5.3727 -11.7058
45
+ O 5.16957 -7.24305 6.57864
46
+ O -5.16957 7.24305 -6.57864
47
+ O 0.238994 1.12557 8.98645
48
+ O -0.238994 -1.12557 -8.98645
49
+ O 5.33792 1.64813 11.0321
50
+ O -5.33792 -1.64813 -11.0321
51
+ O 8.66264 -1.94667 10.1
52
+ O -8.66264 1.94667 -10.1
53
+ O 7.93036 -3.82873 4.95537
54
+ O -7.93036 3.82873 -4.95537
55
+ O 3.50838 -4.37863 3.26901
56
+ O -3.50838 4.37863 -3.26901
57
+ O -0.804102 -2.99386 6.43531
58
+ O 0.804102 2.99386 -6.43531
59
+ O 4.63625 -0.0292317 5.73846
60
+ O -4.63625 0.0292317 -5.73846
61
+ O 4.47142 0.140395 2.39061
62
+ O -4.47142 -0.140395 -2.39061
63
+ O 0.321406 1.68857 5.62593
64
+ O -0.321406 -1.68857 -5.62593
65
+ O 3.04805 -4.36658 -0.0576714
66
+ O -3.04805 4.36658 0.0576714
67
+ O 1.87545 3.36538 2.43103
68
+ O -1.87545 -3.36538 -2.43103
69
+ O -2.57831 2.3295 4.14914
70
+ O 2.57831 -2.3295 -4.14914
71
+ O -1.33036 -2.96181 3.09738
72
+ O 1.33036 2.96181 -3.09738
73
+ O -3.89689 0.144775 3.25935
74
+ O 3.89689 -0.144775 -3.25935
75
+ O 1.40806 2.88869 -0.272638
76
+ O -1.40806 -2.88869 0.272638
77
+ O 3.68498 -4.91253 5.91329
78
+ O -3.68498 4.91253 -5.91329
79
+ O -1.67767 -0.609244 1.7147
80
+ O 1.67767 0.609244 -1.7147
81
+ O -0.195433 1.47758 2.81495
82
+ O 0.195433 -1.47758 -2.81495
83
+ O 0.655761 -3.56447 -1.27136
84
+ O -0.655761 3.56447 1.27136
85
+ O 3.82037 -0.638893 11.6906
86
+ O -3.82037 0.638893 -11.6906
87
+ O 3.38006 -1.2631 9.25263
88
+ O -3.38006 1.2631 -9.25263
89
+ O 3.97577 -4.09022 8.58392
90
+ O -3.97577 4.09022 -8.58392
91
+ O 0.822939 -1.03658 5.58692
92
+ O -0.822939 1.03658 -5.58692
93
+ O -2.72665 1.90024 1.45958
94
+ O 2.72665 -1.90024 -1.45958
95
+ O 2.95858 -6.30735 8.02259
96
+ O -2.95858 6.30735 -8.02259
97
+ O 4.92469 0.620149 8.40397
98
+ O -4.92469 -0.620149 -8.40397
99
+ O 5.23785 -3.00842 5.02239
100
+ O -5.23785 3.00842 -5.02239
101
+ O 1.28327 -0.889133 10.6711
102
+ O -1.28327 0.889133 -10.6711
103
+ O 2.84438 1.16267 9.97232
104
+ O -2.84438 -1.16267 -9.97232
105
+ O 7.30638 -1.25956 5.37373
106
+ O -7.30638 1.25956 -5.37373
107
+ O 1.79069 -3.49964 10.1776
108
+ O -1.79069 3.49964 -10.1776
109
+ O 7.96685 -2.80731 7.53159
110
+ O -7.96685 2.80731 -7.53159
111
+ O 5.44623 -6.02675 9.05938
112
+ O -5.44623 6.02675 -9.05938
113
+ O 6.48109 -3.54413 9.72423
114
+ O -6.48109 3.54413 -9.72423
115
+ O 7.83029 -0.178076 8.25714
116
+ O -7.83029 0.178076 -8.25714
117
+ O 3.36357 -5.56957 10.5547
118
+ O -3.36357 5.56957 -10.5547
119
+ O 6.13378 -4.63656 6.83076
120
+ O -6.13378 4.63656 -6.83076
121
+ O 1.98612 0.800171 1.33067
122
+ O -1.98612 -0.800171 -1.33067
123
+ O 2.20157 0.682728 3.89651
124
+ O -2.20157 -0.682728 -3.89651
125
+ O 1.55876 -3.55206 5.0978
126
+ O -1.55876 3.55206 -5.0978
127
+ O 4.23596 -3.2242 11.2277
128
+ O -4.23596 3.2242 -11.2277
129
+ O 2.95034 -1.7471 1.12033
130
+ O -2.95034 1.7471 -1.12033
131
+ O 3.21406 -1.78134 3.82936
132
+ O -3.21406 1.78134 -3.82936
133
+ O 5.62872 -1.8492 7.56705
134
+ O -5.62872 1.8492 -7.56705
135
+ O 6.06432 -0.943313 10.2036
136
+ O -6.06432 0.943313 -10.2036
137
+ O 1.27738 -4.16768 7.7395
138
+ O -1.27738 4.16768 -7.7395
139
+ O -1.38805 -0.0982669 4.3253
140
+ O 1.38805 0.0982669 -4.3253
141
+ O 2.51591 0.364669 7.41901
142
+ O -2.51591 -0.364669 -7.41901
143
+ O 0.887691 -3.42576 1.39993
144
+ O -0.887691 3.42576 -1.39993
145
+ O -0.499179 1.32006 0.0225188
146
+ O 0.499179 -1.32006 -0.0225188
147
+ O 3.06454 -2.17417 6.62108
148
+ O -3.06454 2.17417 -6.62108
149
+ O 0.799393 -1.51345 8.15266
150
+ O -0.799393 1.51345 -8.15266
151
+ O 0.772315 -1.11622 2.79275
152
+ O -0.772315 1.11622 -2.79275
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419594_0_0.9rscale.xyz ADDED
@@ -0,0 +1,24 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 22
2
+
3
+ Nb 1.65847 -0.326439 1.73846
4
+ Nb -1.65847 0.326439 1.73846
5
+ Nb -1.65847 0.326439 -1.73846
6
+ Nb 1.65847 -0.326439 -1.73846
7
+ Nb 0.479296 2.33362 -8.88178e-16
8
+ Nb -0.479296 -2.33362 -8.88178e-16
9
+ O 1.74389 1.64323 1.4091
10
+ O -1.74389 -1.64323 1.4091
11
+ O -1.74389 -1.64323 -1.4091
12
+ O 1.74389 1.64323 -1.4091
13
+ O 1.03632 -2.19746 1.3678
14
+ O -1.03632 2.19746 1.3678
15
+ O -1.03632 2.19746 -1.3678
16
+ O 1.03632 -2.19746 -1.3678
17
+ O 1.77636e-15 8.88178e-16 2.82827
18
+ O 1.77636e-15 8.88178e-16 -2.82827
19
+ O 2.91219 -0.590576 3.0126
20
+ O -2.91219 0.590576 3.0126
21
+ O -2.91219 0.590576 -3.0126
22
+ O 2.91219 -0.590576 -3.0126
23
+ O 0.945882 4.05486 -8.88178e-16
24
+ O -0.945882 -4.05486 -8.88178e-16
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419594_0_1.1rscale.xyz ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 45
2
+
3
+ Nb 1.65847 -0.326439 1.73846
4
+ Nb -1.65847 0.326439 1.73846
5
+ Nb -1.65847 0.326439 -1.73846
6
+ Nb 1.65847 -0.326439 -1.73846
7
+ Nb 0.479296 2.33362 -8.88178e-16
8
+ Nb -0.479296 -2.33362 -8.88178e-16
9
+ Na 2.86575 -3.071 -8.88178e-16
10
+ Na -2.86575 3.071 -8.88178e-16
11
+ O 0 -2.66454e-15 -8.88178e-16
12
+ O 1.74389 1.64323 1.4091
13
+ O -1.74389 -1.64323 1.4091
14
+ O -1.74389 -1.64323 -1.4091
15
+ O 1.74389 1.64323 -1.4091
16
+ O 1.03632 -2.19746 1.3678
17
+ O -1.03632 2.19746 1.3678
18
+ O -1.03632 2.19746 -1.3678
19
+ O 1.03632 -2.19746 -1.3678
20
+ O 2.79243 -0.560723 -8.88178e-16
21
+ O -2.79243 0.560723 -8.88178e-16
22
+ O 0 -2.66454e-15 2.82827
23
+ O 0 -2.66454e-15 -2.82827
24
+ O 2.91219 -0.590576 3.0126
25
+ O -2.91219 0.590576 3.0126
26
+ O -2.91219 0.590576 -3.0126
27
+ O 2.91219 -0.590576 -3.0126
28
+ O 0.945882 4.05486 -8.88178e-16
29
+ O -0.945882 -4.05486 -8.88178e-16
30
+ O 2.39281 -5.24769 -8.88178e-16
31
+ O -2.39281 5.24769 -8.88178e-16
32
+ H 2.71177 -5.6254 -0.69196
33
+ H -2.71177 5.6254 -0.69196
34
+ H -2.71177 5.6254 0.69196
35
+ H 2.71177 -5.6254 0.69196
36
+ O 4.43367 -2.75948 1.66796
37
+ O -4.43367 2.75948 1.66796
38
+ O -4.43367 2.75948 -1.66796
39
+ O 4.43367 -2.75948 -1.66796
40
+ H 4.15137 -2.15463 2.19272
41
+ H -4.15137 2.15463 2.19272
42
+ H -4.15137 2.15463 -2.19272
43
+ H 4.15137 -2.15463 -2.19272
44
+ H 4.49477 -3.47986 2.11617
45
+ H -4.49477 3.47986 2.11617
46
+ H -4.49477 3.47986 -2.11617
47
+ H 4.49477 -3.47986 -2.11617
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419732_0_1.1rscale.xyz ADDED
@@ -0,0 +1,31 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 29
2
+
3
+ Nb -0.12694 0.57598 2.28098
4
+ Nb 0.12694 -0.57598 -2.28098
5
+ Nb 2.29443 0.697889 -0.0660445
6
+ Nb -2.29443 -0.697889 0.0660445
7
+ Nb 0.866642 -2.14342 0.684244
8
+ Nb -0.866642 2.14342 -0.684244
9
+ O -1.93311 -0.163607 1.91363
10
+ O 1.93311 0.163607 -1.91363
11
+ O -0.242108 1.04708 3.99681
12
+ O 0.242108 -1.04708 -3.99681
13
+ O -0.752204 2.29301 1.36044
14
+ O 0.752204 -2.29301 -1.36044
15
+ H -0.250456 2.93654 1.50879
16
+ H 0.250456 -2.93653 -1.50879
17
+ O 1.72126 1.1033 1.80553
18
+ O -1.72126 -1.1033 -1.80553
19
+ O 1.2287 2.47005 -0.563754
20
+ O -1.2287 -2.47005 0.563754
21
+ H 1.35246 3.09595 -0.0327594
22
+ H -1.35246 -3.09595 0.0327594
23
+ O 3.94657 1.28285 -0.116216
24
+ O -3.94657 -1.28285 0.116216
25
+ O 2.51938 -1.18384 0.45625
26
+ O -2.51938 1.18384 -0.45625
27
+ O 1.39609 -3.79065 1.11112
28
+ O -1.39609 3.79065 -1.11112
29
+ O 0.508009 -1.31389 2.38716
30
+ O -0.508009 1.31389 -2.38716
31
+ O -3.55271e-15 8.88178e-16 1.77636e-15
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_419779_1_0.9rscale.xyz ADDED
@@ -0,0 +1,48 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 46
2
+
3
+ W -2.17551 1.68532 2.24295
4
+ W -1.66557 -3.40085 -0.128243
5
+ W 1.75853 -3.06778 -0.620843
6
+ W -2.5197 0.82196 -2.5283
7
+ W 0.787144 1.27714 -3.13163
8
+ W 1.52326 2.22135 1.7904
9
+ W -0.420271 -2.1252 -3.03192
10
+ W -1.71975 -1.50134 2.86877
11
+ W -0.787573 3.19533 -0.838324
12
+ W 3.20785 0.263556 -0.433281
13
+ W 2.06029 -1.05827 2.40929
14
+ O -1.80253 -2.31442 4.32757
15
+ O -0.529571 -2.81721 -4.60433
16
+ O -3.371 -1.59204 2.38633
17
+ O -1.01261 4.91754 -0.913722
18
+ O -2.58866 2.95768 3.35632
19
+ O -0.929265 1.33029 -3.7685
20
+ O 2.97864 -1.75006 3.75006
21
+ O -1.91997 -0.990749 -2.94529
22
+ O -1.85936 0.355495 3.53034
23
+ O 2.22661 0.819292 2.89107
24
+ O -1.83094 -3.04911 -1.90228
25
+ O 3.03357 1.91311 0.597621
26
+ O 1.17718 -2.74948 -2.33965
27
+ O -3.79153 1.12302 -3.68792
28
+ O 3.54503 -0.592622 1.28255
29
+ O 0.758541 -0.684971 -3.23157
30
+ O 4.79715 0.449896 -1.03202
31
+ O 2.14326 3.55693 2.71999
32
+ O -2.25337 2.68269 -2.01974
33
+ O 0.158053 -3.92539 0.178355
34
+ O 0.347481 -1.18981 2.9987
35
+ O 2.64335 -1.43197 -1.05663
36
+ O -3.05276 -2.35751 -0.24181
37
+ O -1.81011 2.71142 0.627066
38
+ O -3.36531 0.337025 -1.14108
39
+ O -0.162081 2.07319 2.5442
40
+ O 2.21146 1.07992 -1.80019
41
+ O -3.75743 1.11686 1.63393
42
+ O 1.71326 1.69969 -4.56217
43
+ O -1.18689 -2.96907 1.64526
44
+ O 2.99001 -4.29684 -0.701288
45
+ O 1.81934 -2.49501 1.22453
46
+ O 0.762329 3.07056 0.228577
47
+ O 0.366424 2.98847 -2.29494
48
+ O 1.50299 1.712 3.7218
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_420526_0_0.9rscale.xyz ADDED
@@ -0,0 +1,62 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 60
2
+
3
+ W -1.14388 1.4522 -4.38225
4
+ W -3.13345 3.61646 -2.73214
5
+ W -2.84962 0.446829 -1.63084
6
+ W -2.13986 4.84556 0.670244
7
+ W -1.85214 1.66808 1.68143
8
+ W 0.720257 3.77766 1.99553
9
+ W 0.354527 -0.729699 -0.111338
10
+ W 2.93382 1.51585 0.0488529
11
+ W 1.96055 0.268479 -2.91476
12
+ O -0.888526 5.78125 -0.523046
13
+ O 1.43804 4.9271 0.62901
14
+ O -1.7 4.8895 -3.03913
15
+ O 0.0897622 2.7231 -4.65523
16
+ O 2.2721 1.88771 -3.61595
17
+ O -1.35008 -0.511233 -1.08569
18
+ O -0.750563 5.03038 2.00129
19
+ O -2.80497 3.37934 1.68441
20
+ O 1.92844 -0.20306 0.722909
21
+ O 1.16463 -1.16766 -1.7262
22
+ O -2.85263 1.25308 0.151713
23
+ O -2.59301 2.76477 -4.3315
24
+ O 1.86824 2.42714 1.40022
25
+ O -0.51477 2.53634 2.77445
26
+ O -3.95634 2.03 -2.11495
27
+ O -2.98432 4.24267 -0.903004
28
+ O -2.49894 0.253542 -3.45197
29
+ O -0.626395 0.341869 1.20327
30
+ O 3.27296 0.408954 -1.5061
31
+ O 0.173795 0.263448 -3.68374
32
+ O -1.42282 0.799918 -5.93608
33
+ O -4.49816 4.47182 -3.30147
34
+ O -4.12315 -0.705714 -1.43642
35
+ O -3.16493 6.12445 1.17092
36
+ O -2.74602 0.912287 2.93976
37
+ O 1.52835 4.3354 3.41157
38
+ O 0.116101 -2.2899 0.577017
39
+ O 3.28676 3.01458 -0.77595
40
+ O 2.81768 -0.770856 -3.97779
41
+ O 4.36664 1.18238 0.968304
42
+ K -3.23015 -7.90122 1.38527
43
+ K -1.64984 -5.82249 0.969536
44
+ K 3.23032 -3.24677 -1.97675
45
+ K 1.6036 -4.09161 -1.6527
46
+ K 1.52333 -4.65202 1.30699
47
+ K -4.35518 -2.7717 0.0856727
48
+ K -2.63314 -3.30845 -0.244083
49
+ K 3.58652 -2.40487 4.0102
50
+ K 2.82019 -3.66702 4.67052
51
+ K 8.02268 -4.12312 2.41914
52
+ K 7.51598 -2.78285 3.2093
53
+ O -2.54535 -2.16338 2.02023
54
+ O -5.10646 -3.89444 -1.38212
55
+ O -5.30211 -1.57335 0.976401
56
+ O 3.34947 -2.50589 1.6025
57
+ O 3.84865 -2.50243 -1.05573
58
+ O 5.39635 -2.83234 5.59314
59
+ O 1.0693 -4.52171 -1.36759
60
+ O -0.912356 -4.29804 2.42441
61
+ O 1.04422 -3.37364 3.90585
62
+ O 3.02588 -4.7567 6.90448
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_420850_0_0.9rscale.xyz ADDED
@@ -0,0 +1,47 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 45
2
+
3
+ W -1.05521 0.463333 -3.05669
4
+ W -2.89735 2.05915 -0.804281
5
+ W -3.07859 -1.28149 -0.980448
6
+ W -0.198744 -3.38212 -0.0170584
7
+ W 2.57664 -1.95599 1.20936
8
+ W 1.85839 -1.6477 -2.04648
9
+ W 3.17533 1.37303 -0.357571
10
+ W 0.567044 3.28043 -1.21589
11
+ W -2.18543 -1.62512 2.67842
12
+ W -1.99602 1.77246 2.82663
13
+ O -1.08642 0.65474 -4.77023
14
+ O -4.1286 3.25523 -0.947845
15
+ O -4.465 -2.23045 -1.37691
16
+ O -0.630574 -5.03584 -0.0884759
17
+ O 1.68641 -1.41518 2.64304
18
+ O 3.96806 -2.6777 1.92012
19
+ O 2.68219 -2.12194 -3.47125
20
+ O 3.20751 2.48894 1.05854
21
+ O 4.80661 1.41939 -0.928323
22
+ O 0.940492 4.12687 0.320696
23
+ O 0.491964 4.56367 -2.34913
24
+ O -0.948688 -1.68694 3.97693
25
+ O -3.39121 -2.71271 3.28104
26
+ O -0.641544 2.82874 2.4145
27
+ O -3.06944 2.77522 3.72687
28
+ O -0.945031 1.10104 4.44226
29
+ O -2.48075 1.77203 -2.64579
30
+ O -2.48685 -0.821171 -2.75777
31
+ O 0.22626 -0.899464 -2.84423
32
+ O 0.119003 1.7669 -2.47776
33
+ O -3.96041 0.468043 -0.9264
34
+ O -1.30337 3.10148 -0.721393
35
+ O -1.69583 -2.58484 -0.976189
36
+ O -3.06457 -1.3068 0.8619
37
+ O 1.44509 -3.5326 0.943064
38
+ O 0.754012 -3.23802 -1.65965
39
+ O -1.06813 -2.79537 1.55492
40
+ O 3.02347 -2.32182 -0.730203
41
+ O 3.2197 -0.192512 0.778838
42
+ O 2.44574 0.075197 -1.7453
43
+ O 2.40186 2.71447 -1.52438
44
+ O -2.81349 1.85419 1.11196
45
+ O -2.95488 0.0260079 3.1688
46
+ K 7.06022 1.53564 0.374807
47
+ O 5.89014 -0.0103977 2.12695
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_421055_0_0.9rscale.xyz ADDED
@@ -0,0 +1,65 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 63
2
+
3
+ O -1.12548 -3.93629 0.856849
4
+ O -2.01331 5.02966 0.763039
5
+ O -2.98706 -1.39767 3.59253
6
+ W -3.88391 -0.526973 2.17745
7
+ W -3.9157 2.11547 -0.405786
8
+ W -2.21193 -2.93303 -0.260418
9
+ W -2.27995 -0.294055 -2.86916
10
+ W 3.17907 1.54443 -0.901548
11
+ W 1.55463 3.96341 1.59981
12
+ W -1.30791 4.23556 -0.667453
13
+ W -1.21799 -0.754271 4.25122
14
+ W 0.283165 1.81056 -3.18132
15
+ W 0.435099 -3.18777 1.79671
16
+ W 1.58813 1.56649 3.94758
17
+ W 3.28318 -0.845442 1.46194
18
+ W 0.0345722 -3.21185 -3.22468
19
+ W 2.65883 -1.05404 -3.54311
20
+ W 2.71138 -3.48469 -1.12605
21
+ O -1.0682 -3.5828 -1.73891
22
+ O 1.42346 -3.78238 0.295107
23
+ O 3.75759 -4.71104 -1.01251
24
+ O -3.00138 3.68533 -1.16205
25
+ O -2.90114 -1.94899 1.00247
26
+ O -1.25436 0.95895 -3.8882
27
+ O -0.595645 -2.13541 2.85275
28
+ O -1.1398 5.51937 -1.74348
29
+ O 3.51415 -2.16833 -0.0314537
30
+ O 1.78145 2.12029 -2.0543
31
+ O 2.59768 0.423517 2.56248
32
+ O 1.4521 -2.34161 -4.2691
33
+ O -2.9441 1.06123 -1.93081
34
+ O -5.34984 2.09129 -1.24029
35
+ O -4.44769 0.899871 3.08162
36
+ O -1.97035 0.579572 5.08526
37
+ O 0.378106 3.995 0.0139104
38
+ O 0.521304 -0.0363718 4.02037
39
+ O -4.43337 2.99293 1.10564
40
+ O 0.478345 2.61887 4.79492
41
+ O 0.363786 4.77502 2.64891
42
+ O -3.57418 -0.60266 -3.9736
43
+ O -1.12548 -1.73337 -3.52559
44
+ O -5.36416 -1.34541 2.1011
45
+ O -4.04673 0.418272 0.524873
46
+ O -0.567005 -4.34571 -4.38224
47
+ O -2.68634 -1.60792 -1.62139
48
+ O 1.95329 -2.06112 2.01049
49
+ O 1.46642 -4.22475 -2.40411
50
+ O 3.3996 0.00772845 -2.28026
51
+ O 3.48552 -2.56238 -2.6485
52
+ O 4.71702 -1.314 2.35372
53
+ O 0.549944 2.83928 -4.50521
54
+ O 1.35186 0.323419 -3.85325
55
+ O 2.79816 1.1946 5.23894
56
+ O 2.56904 2.67363 0.416529
57
+ O 0.879301 -4.54115 2.76547
58
+ O -0.796123 2.86124 -2.13691
59
+ O 4.15855 0.395934 0.270618
60
+ O 4.47359 2.49771 -1.46042
61
+ O 2.44017 2.9955 3.01221
62
+ O -3.45962 -3.96146 -0.569864
63
+ O 3.74327 -0.916936 -4.87976
64
+ O -0.967961 -1.80551 5.56756
65
+ O 2.65496 5.16127 1.31967
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_421226_0_0.9rscale.xyz ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 80
2
+
3
+ W -3.02022 3.21423 1.16417
4
+ W -3.17928 5.37457 -1.40125
5
+ W -3.85277 2.06842 -1.90075
6
+ W -1.53982 2.02264 -4.70837
7
+ W -0.761798 5.3343 -4.23201
8
+ W 1.67537 2.92117 -4.15598
9
+ W 2.67137 3.91408 -0.802877
10
+ W 0.312529 6.3891 -0.832452
11
+ W 0.510397 4.2357 1.7533
12
+ W -0.421866 0.650336 1.81771
13
+ W -1.84604 -2.27488 3.55924
14
+ W -0.978363 -5.51988 3.16258
15
+ W -2.59757 -3.8659 0.664767
16
+ W -0.141847 -5.08166 -1.70555
17
+ W 1.65044 -6.60045 0.743515
18
+ W 3.06286 -4.21674 -1.24543
19
+ W 3.89754 -2.2263 1.67828
20
+ W 2.54475 -4.583 3.7279
21
+ W 1.71305 -1.3374 4.10784
22
+ O -3.90844 3.19568 2.63858
23
+ O -4.13506 6.80188 -1.4848
24
+ O -2.85181 0.620215 -1.60718
25
+ O -5.39139 1.43532 -2.40301
26
+ O -1.28388 0.496732 -3.93015
27
+ O -2.32634 1.53749 -6.20982
28
+ O -1.01335 6.72593 -5.18862
29
+ O 1.96672 1.3841 -3.32022
30
+ O 3.00776 3.07724 -5.25749
31
+ O 2.46954 2.15291 -0.720169
32
+ O 4.33916 4.25085 -0.773241
33
+ O 0.369042 8.13916 -0.700165
34
+ O 0.771295 4.5876 3.42662
35
+ O 0.050356 0.11512 0.286259
36
+ O -2.8589 -1.51308 4.69401
37
+ O -3.59966 4.87328 0.437795
38
+ O -1.48925 -6.8231 4.20251
39
+ O -2.10538 -2.45844 -0.266245
40
+ O -4.19455 -4.22485 0.106876
41
+ O -4.22146 2.32435 0.036911
42
+ O -0.442545 -3.38867 -2.11825
43
+ O -0.919867 -5.99742 -3.02885
44
+ O 2.08712 -8.27855 1.03004
45
+ O 4.49638 -4.52292 -2.17743
46
+ O 2.65933 -2.58648 -1.67331
47
+ O 3.0715 -1.0981 0.602489
48
+ O 5.60541 -1.79524 1.56767
49
+ O 3.20889 -5.5005 5.0101
50
+ O -1.40144 4.11284 1.66782
51
+ O 1.85341 -0.364968 5.48434
52
+ O -4.35743 4.06909 -1.96487
53
+ O -2.36458 5.39252 -3.09298
54
+ O -1.61106 6.08636 -0.636997
55
+ O -3.10535 2.44275 -3.65452
56
+ O -1.66205 4.02907 -5.18204
57
+ O 0.335049 2.17755 -5.33314
58
+ O 0.887439 4.73986 -4.80016
59
+ O 0.112677 6.11763 -2.66835
60
+ O 2.34348 3.98014 -2.7
61
+ O 2.12394 5.89716 -0.932321
62
+ O 2.30524 4.108 1.1185
63
+ O 0.342131 6.04707 1.08998
64
+ O -1.46093 -0.83882 2.31493
65
+ O 1.00217 -0.0709154 2.77671
66
+ O -1.99207 1.61253 1.27738
67
+ O -1.74279 -4.06313 4.23388
68
+ O -3.12801 -2.85375 2.25224
69
+ O -0.13519 -1.8934 4.22532
70
+ O -2.46797 -5.42477 2.04038
71
+ O 0.0376085 -6.38287 1.88252
72
+ O 0.655152 -4.89039 3.97516
73
+ O -1.55299 -5.03203 -0.39136
74
+ O 0.461107 -6.7956 -0.667896
75
+ O 1.69903 -5.07476 -2.29207
76
+ O 3.09558 -6.03837 -0.284446
77
+ O 2.50778 -5.74466 2.27207
78
+ O 3.87317 -3.6847 0.426085
79
+ O 4.0828 -3.72445 3.06014
80
+ O 3.41993 -1.1629 3.30481
81
+ O 2.24858 -3.02268 4.87804
82
+ O 0.536175 2.30174 1.74533
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_421640_0_0.9rscale.xyz ADDED
@@ -0,0 +1,86 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 84
2
+
3
+ W -6.28963 1.58821 0.530826
4
+ W 6.28963 -1.58821 -0.530826
5
+ W -4.60189 -1.07044 1.4763
6
+ W 4.60189 1.07044 -1.4763
7
+ W -5.62132 -0.813008 -1.68672
8
+ W 5.62132 0.813008 1.68672
9
+ W -0.261929 1.77435 1.76188
10
+ W 0.261929 -1.77435 -1.76188
11
+ W -2.08528 4.41309 0.787304
12
+ W 2.08528 -4.41309 -0.787304
13
+ W -3.3636 2.15429 2.81569
14
+ W 3.3636 -2.15429 -2.81569
15
+ W -4.83451 4.06868 -1.71659
16
+ W 4.83451 -4.06868 1.71659
17
+ W -1.7868 3.70518 -2.78736
18
+ W 1.7868 -3.70518 2.78736
19
+ W -4.11837 1.6372 -3.92569
20
+ W 4.11837 -1.6372 3.92569
21
+ W -1.199 -2.04041 1.83372
22
+ W 1.199 2.04041 -1.83372
23
+ O -6.14173 0.0284061 1.7223
24
+ O 6.14173 -0.0284061 -1.7223
25
+ O -6.93762 0.307302 -0.791231
26
+ O 6.93762 -0.307302 0.791231
27
+ O -5.05548 2.39386 1.69098
28
+ O 5.05548 -2.39386 -1.69098
29
+ O -5.96068 2.84319 -0.832719
30
+ O 5.96068 -2.84319 0.832719
31
+ O -7.80867 2.16144 1.08082
32
+ O 7.80867 -2.16144 -1.08082
33
+ O -3.71988 0.330543 2.56428
34
+ O 3.71988 -0.330543 -2.56428
35
+ O -2.842 -1.44613 0.899605
36
+ O 2.842 1.44613 -0.899605
37
+ O -5.47222 -1.89804 -0.0111436
38
+ O 5.47222 1.89804 0.0111436
39
+ O -4.83345 -2.28282 2.67168
40
+ O 4.83345 2.28282 -2.67168
41
+ O -5.40731 0.58878 -2.96118
42
+ O 5.40731 -0.58878 2.96118
43
+ O -3.95557 -1.4797 -2.12478
44
+ O 3.95557 1.4797 2.12478
45
+ O -6.7395 -1.85156 -2.51657
46
+ O 6.7395 1.85156 2.51657
47
+ O -0.39624 -1.84639 -0.111729
48
+ O 0.39624 1.84639 0.111729
49
+ O -0.546538 3.78575 1.6599
50
+ O 0.546538 -3.78575 -1.6599
51
+ O -1.56447 1.98068 3.29918
52
+ O 1.56447 -1.98068 -3.29918
53
+ O -0.679757 0.0180766 1.71793
54
+ O 0.679757 -0.0180766 -1.71793
55
+ O 1.17847 1.81024 2.78335
56
+ O -1.17847 -1.81024 -2.78335
57
+ O -1.41758 4.21443 -0.920402
58
+ O 1.41758 -4.21443 0.920402
59
+ O -3.84285 4.38228 -0.124674
60
+ O 3.84285 -4.38228 0.124674
61
+ O -3.10161 4.01817 2.36093
62
+ O 3.10161 -4.01817 -2.36093
63
+ O -1.88897 6.10731 1.02288
64
+ O 1.88897 -6.10731 -1.02288
65
+ O -4.00681 2.39127 4.38093
66
+ O 4.00681 -2.39127 -4.38093
67
+ O -3.28948 4.8626 -2.62894
68
+ O 3.28948 -4.8626 2.62894
69
+ O -5.8343 5.46429 -1.80931
70
+ O 5.8343 -5.46429 1.80931
71
+ O -5.21603 3.26153 -3.42848
72
+ O 5.21603 -3.26153 3.42848
73
+ O 0.696836 -2.18727 2.38185
74
+ O -0.696836 2.18727 -2.38185
75
+ O -2.65413 2.90775 -4.30969
76
+ O 2.65413 -2.90775 4.30969
77
+ O -0.662678 4.72057 -3.59722
78
+ O 0.662678 -4.72057 3.59722
79
+ O -2.91715 0.284061 -3.77611
80
+ O 2.91715 -0.284061 3.77611
81
+ O -4.75147 1.49003 -5.54522
82
+ O 4.75147 -1.49003 5.54522
83
+ O -1.50298 -3.72894 1.55755
84
+ O 1.50298 3.72894 -1.55755
85
+ O -1.74551 -1.84123 3.46752
86
+ O 1.74551 1.84123 -3.46752
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_421926_0_0.9rscale.xyz ADDED
@@ -0,0 +1,11 @@
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 9
2
+
3
+ Cr -0.0900392 0.989286 -1.32133
4
+ Cr -0.0163256 -0.992594 1.33333
5
+ O -0.686603 0.119515 0.121077
6
+ O 1.54666 1.06601 -1.33807
7
+ O -0.626996 0.218043 -2.62156
8
+ O -0.683622 2.48104 -1.29272
9
+ O 1.60627 -0.846898 1.35162
10
+ O -0.463078 -2.51139 0.997942
11
+ O -0.586265 -0.523014 2.7697
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_422177_1_1.0rscale.xyz ADDED
@@ -0,0 +1,27 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 25
2
+
3
+ Ta 1.34818 1.38258 -1.35986
4
+ Ta 0.523255 -1.85885 -1.35986
5
+ Ta -1.87144 0.476272 -1.35986
6
+ Ta 1.87344 -0.486267 1.38456
7
+ Ta -1.35784 -1.37931 1.38456
8
+ Ta -0.5156 1.86558 1.38456
9
+ O -1.77636e-15 8.88178e-16 -0.0149169
10
+ O 0.67983 2.64613 0.00142694
11
+ O 1.9517 -1.91181 0.00142694
12
+ O -2.63153 -0.734315 0.00142694
13
+ O 2.64224 0.714535 -0.00831651
14
+ O -0.702312 -2.64551 -0.00831651
15
+ O -1.93992 1.93098 -0.00831651
16
+ O 3.34669 -0.83074 2.33483
17
+ O -2.39279 -2.48295 2.33483
18
+ O -0.953903 3.31369 2.33483
19
+ O 2.37459 2.46008 -2.39923
20
+ O 0.943197 -3.28649 -2.39923
21
+ O -3.31778 0.826413 -2.39923
22
+ O 1.09843 1.11754 2.27008
23
+ O 0.418604 -1.51004 2.27008
24
+ O -1.51704 0.3925 2.27008
25
+ O 1.55344 -0.401153 -2.21851
26
+ O -1.12413 -1.14474 -2.21851
27
+ O -0.42931 1.54589 -2.21851
Backend/COD_ICSD_XYZs_POMs_unique99/icsd_422360_1_0.9rscale.xyz ADDED
@@ -0,0 +1,44 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 42
2
+
3
+ W -2.16811 -1.65031 2.03032
4
+ W -2.16811 1.65031 2.03032
5
+ W -2.62202 7.10543e-15 -0.838632
6
+ W 0.218507 -1.85361 -2.26528
7
+ W 0.218507 1.85361 -2.26528
8
+ W 0.680039 -3.46772 0.622901
9
+ W 0.680039 3.46772 0.622901
10
+ W 3.20566 -1.8615 -0.82943
11
+ W 3.20566 1.8615 -0.82943
12
+ O 1.30222 -2.78408 2.16067
13
+ O 1.30222 2.78408 2.16067
14
+ O -0.953614 -1.56214 3.21781
15
+ O -0.953614 1.56214 3.21781
16
+ O 3.61598 -1.35258 0.806058
17
+ O 3.61598 1.35258 0.806058
18
+ O 0.0980941 -3.46718 -1.32578
19
+ O 0.0980941 3.46718 -1.32578
20
+ O 2.10091 -2.15814 -2.44599
21
+ O 2.10091 2.15814 -2.44599
22
+ O -0.252475 -2.43573 -3.80968
23
+ O -0.252475 2.43573 -3.80968
24
+ O -1.48709 -1.28182 -1.54675
25
+ O -1.48709 1.28182 -1.54675
26
+ O 0.534019 7.10543e-15 -2.59935
27
+ O -3.86791 7.10543e-15 -1.97194
28
+ O 2.47892 -3.58148 -0.129049
29
+ O 2.47892 3.58148 -0.129049
30
+ O 4.67988 -2.51194 -1.43654
31
+ O 4.67988 2.51194 -1.43654
32
+ O 3.36906 7.10543e-15 -1.29472
33
+ O 0.427324 -5.14089 0.900326
34
+ O 0.427324 5.14089 0.900326
35
+ O -1.0725 -2.8494 1.00884
36
+ O -1.0725 2.8494 1.00884
37
+ O -2.66988 -1.67916 0.454866
38
+ O -2.66988 1.67916 0.454866
39
+ O -3.0235 -1.40973 0.372177
40
+ O -3.0235 1.40973 0.372177
41
+ O -2.22786 7.10543e-15 3.33551
42
+ O -2.94424 7.10543e-15 2.66948
43
+ O -3.3009 -2.77864 2.56435
44
+ O -3.3009 2.77864 2.56435