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AndySAnker
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- Backend/COD_ICSD_XYZs_POMs_unique99/2018792_1_0.9rscale.xyz +18 -0
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Backend/COD_ICSD_XYZs_POMs_unique99/2012944_0_0.9rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/2018792_1_0.9rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/2100052_0_1.0rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/2104477_0_1.1rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/2104634_0_1.0rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/2204268_0_0.9rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/2210056_1_0.9rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/2210842_0_1.1rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/2213065_0_1.0rscale.xyz
ADDED
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Backend/COD_ICSD_XYZs_POMs_unique99/2213065_1_0.9rscale.xyz
ADDED
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1 |
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Backend/COD_ICSD_XYZs_POMs_unique99/2217558_1_0.9rscale.xyz
ADDED
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1 |
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Backend/COD_ICSD_XYZs_POMs_unique99/2220478_1_0.9rscale.xyz
ADDED
@@ -0,0 +1,11 @@
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|
1 |
+
9
|
2 |
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3 |
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Backend/COD_ICSD_XYZs_POMs_unique99/2231207_1_0.9rscale.xyz
ADDED
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1 |
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Backend/COD_ICSD_XYZs_POMs_unique99/4075110_0_0.9rscale.xyz
ADDED
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1 |
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26 |
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Backend/COD_ICSD_XYZs_POMs_unique99/4077982_0_1.0rscale.xyz
ADDED
@@ -0,0 +1,25 @@
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|
1 |
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23
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2 |
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Backend/COD_ICSD_XYZs_POMs_unique99/4077983_0_0.9rscale.xyz
ADDED
@@ -0,0 +1,18 @@
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|
|
|
|
|
|
|
|
|
|
|
1 |
+
16
|
2 |
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|
3 |
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|
4 |
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18 |
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|
Backend/COD_ICSD_XYZs_POMs_unique99/4077983_0_1.0rscale.xyz
ADDED
@@ -0,0 +1,20 @@
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|
|
|
|
|
|
|
|
|
|
|
1 |
+
18
|
2 |
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|
3 |
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Mn 0.193155 -1.25261 0.466087
|
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20 |
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|
Backend/COD_ICSD_XYZs_POMs_unique99/4077984_0_0.9rscale.xyz
ADDED
@@ -0,0 +1,29 @@
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Backend/COD_ICSD_XYZs_POMs_unique99/4078020_0_1.1rscale.xyz
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Backend/COD_ICSD_XYZs_POMs_unique99/4078139_0_1.0rscale.xyz
ADDED
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Backend/COD_ICSD_XYZs_POMs_unique99/4078271_0_1.1rscale.xyz
ADDED
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H 2.82359 2.22073 -2.50015
|
156 |
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157 |
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158 |
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|
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|
160 |
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|
165 |
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166 |
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H 3.93238 -4.77171 1.54104
|
167 |
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C -2.69951 3.56148 2.83558
|
168 |
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C 2.69951 -3.56148 -2.83558
|
169 |
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H -2.50361 3.1462 3.66729
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170 |
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|
171 |
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C 1.07484 1.54443 0.965608
|
172 |
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C -1.07484 -1.54443 -0.965608
|
Backend/COD_ICSD_XYZs_POMs_unique99/4080389_0_1.1rscale.xyz
ADDED
@@ -0,0 +1,69 @@
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|
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|
|
|
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|
1 |
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67
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|
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|
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|
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|
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|
39 |
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|
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|
41 |
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|
42 |
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|
43 |
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C -3.67049 -5.7601 3.64916
|
44 |
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|
45 |
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H -3.10146 -5.53096 4.3882
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46 |
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H -3.42126 -6.62344 3.30958
|
47 |
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C 2.42226 3.40886 -0.45506
|
48 |
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H 3.33424 3.18431 -0.174686
|
49 |
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C 1.53123 3.62228 0.563678
|
50 |
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H 1.91499 3.53154 1.46026
|
51 |
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C 0.310476 4.51264 0.495626
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52 |
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H -0.201204 4.37342 1.30885
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53 |
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H 0.615941 5.43314 0.505834
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54 |
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C -0.576143 4.36196 -0.603414
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55 |
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H -1.56752 3.50861 0.371431
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C -0.595992 2.84854 -1.18407
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C 0.295038 2.54962 -2.16691
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C 1.35148 3.44964 -2.73344
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H 1.85985 2.93698 -3.38164
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C 2.30537 4.07532 -1.81134
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H 2.04291 4.9991 -1.67864
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69 |
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H 3.17986 4.07696 -2.22986
|
Backend/COD_ICSD_XYZs_POMs_unique99/4080975_0_0.9rscale.xyz
ADDED
@@ -0,0 +1,39 @@
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|
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|
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|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
37
|
2 |
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|
3 |
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Se 2.19443 1.06274 -1.36151
|
4 |
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Se 2.31646 1.771 1.83626
|
5 |
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Fe 1.62684 -0.154698 0.634946
|
6 |
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Fe 3.91151 0.926248 0.280151
|
7 |
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P -0.592713 -0.148704 0.959959
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O 1.93096 -2.5418 -1.00928
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25 |
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C -1.02888 -2.80762 0.363646
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39 |
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H -0.243 -2.93917 0.880649
|
Backend/COD_ICSD_XYZs_POMs_unique99/4081325_0_1.1rscale.xyz
ADDED
@@ -0,0 +1,49 @@
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|
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|
|
|
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|
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|
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|
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|
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|
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|
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|
|
|
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|
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|
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|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
1 |
+
47
|
2 |
+
|
3 |
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Fe 0.893301 0.0719477 2.33416
|
4 |
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Fe 1.01816 1.61024 0.336439
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P -0.91827 1.56217 -0.648629
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O -1.84152 -0.687704 2.90811
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C 0.330272 1.90919 2.06731
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C 2.45733 -1.33897 2.71465
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H 2.73999 -2.00177 2.12657
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C 2.2984 0.650158 3.84595
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H 2.45733 1.52372 4.12215
|
22 |
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C 1.34003 -0.223406 4.37324
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H 0.74807 -0.0335528 5.06496
|
24 |
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C 1.43139 -1.45072 3.66224
|
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|
26 |
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C 1.60841 2.91037 -1.20005
|
27 |
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|
28 |
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C 1.78448 3.55611 0.0553867
|
29 |
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H 1.36858 4.33546 0.347351
|
30 |
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C 2.7181 2.77338 0.768385
|
31 |
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H 3.02074 2.94161 1.63151
|
32 |
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C 3.11115 1.70396 -0.0444189
|
33 |
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H 3.72596 1.04548 0.183334
|
34 |
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C 2.42688 1.79288 -1.24375
|
35 |
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H 2.50397 1.2041 -1.95888
|
36 |
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C -2.24219 0.502121 -0.0133732
|
37 |
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C -2.81606 -0.540628 -0.353744
|
38 |
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C -3.94669 -1.26808 0.273726
|
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|
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H -5.13347 -3.43889 0.946541
|
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|
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|
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C -0.743251 0.915711 -2.29558
|
44 |
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|
45 |
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|
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|
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H -1.0754 -1.50912 -6.74434
|
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H -0.980226 -2.9246 -6.07908
|
49 |
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|
Backend/COD_ICSD_XYZs_POMs_unique99/4083377_0_0.9rscale.xyz
ADDED
@@ -0,0 +1,36 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
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|
|
|
|
|
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|
|
|
|
|
|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
34
|
2 |
+
|
3 |
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Mn 0.139538 -1.3476 0.131457
|
4 |
+
Mn 0.139538 1.3476 0.131457
|
5 |
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Se 2.04562 3.55271e-15 -0.547241
|
6 |
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Se 0.591889 3.55271e-15 2.12189
|
7 |
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O -2.2457 -2.78174 1.10056
|
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O -2.2457 2.78174 1.10056
|
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O -0.4259 -2.44467 -2.53418
|
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|
11 |
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C -1.31021 -2.19718 0.774266
|
12 |
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C -1.31021 2.19718 0.774266
|
13 |
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C -0.137704 -2.04219 -1.49217
|
14 |
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C -0.137704 2.04219 -1.49217
|
15 |
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C 2.31963 3.55271e-15 -2.46292
|
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|
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|
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|
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|
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|
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|
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|
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C -3.15848 3.55271e-15 4.96368
|
32 |
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H -3.90357 3.55271e-15 5.55394
|
33 |
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C -3.36622 3.55271e-15 3.59909
|
34 |
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H -4.25012 3.55271e-15 3.25048
|
35 |
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C -2.27796 3.55271e-15 2.7394
|
36 |
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H -2.41579 3.55271e-15 1.79951
|
Backend/COD_ICSD_XYZs_POMs_unique99/4083377_0_1.0rscale.xyz
ADDED
@@ -0,0 +1,40 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
38
|
2 |
+
|
3 |
+
Mn 0.157215 -1.3476 0.130804
|
4 |
+
Mn 0.157215 1.3476 0.130804
|
5 |
+
Se 2.06329 7.10543e-15 -0.547894
|
6 |
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Se 0.609565 7.10543e-15 2.12124
|
7 |
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P 1.37891 -3.20729 0.873052
|
8 |
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P 1.37891 3.20729 0.873052
|
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O -2.1854 7.10543e-15 -1.14422
|
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O -2.22802 -2.78174 1.0999
|
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O -2.22802 2.78174 1.0999
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O -0.408223 -2.44467 -2.53483
|
13 |
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O -0.408223 2.44467 -2.53483
|
14 |
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C -1.17343 7.10543e-15 -0.57967
|
15 |
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C -1.29253 -2.19718 0.773613
|
16 |
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C -1.29253 2.19718 0.773613
|
17 |
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C -0.120027 -2.04219 -1.49283
|
18 |
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C -0.120027 2.04219 -1.49283
|
19 |
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C 2.33731 7.10543e-15 -2.46357
|
20 |
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C 2.51616 -1.1996 -3.13815
|
21 |
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C 2.51616 1.1996 -3.13815
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22 |
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H 2.39985 -2.02472 -2.68158
|
23 |
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H 2.39985 2.02472 -2.68158
|
24 |
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C 2.8653 -1.19333 -4.48115
|
25 |
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C 2.8653 1.19333 -4.48115
|
26 |
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H 2.99138 -2.01576 -4.93979
|
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H 2.99138 2.01576 -4.93979
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C 3.03081 7.10543e-15 -5.15574
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H 3.25826 7.10543e-15 -6.07918
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|
31 |
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C -0.766327 7.10543e-15 4.61545
|
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Backend/COD_ICSD_XYZs_POMs_unique99/4084609_0_1.1rscale.xyz
ADDED
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Backend/COD_ICSD_XYZs_POMs_unique99/4084612_1_1.0rscale.xyz
ADDED
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Backend/COD_ICSD_XYZs_POMs_unique99/4085078_0_1.1rscale.xyz
ADDED
@@ -0,0 +1,58 @@
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Backend/COD_ICSD_XYZs_POMs_unique99/4086203_0_0.9rscale.xyz
ADDED
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|
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|
|
|
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|
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|
1 |
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Backend/COD_ICSD_XYZs_POMs_unique99/4086203_0_1.0rscale.xyz
ADDED
@@ -0,0 +1,30 @@
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1 |
+
28
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Backend/COD_ICSD_XYZs_POMs_unique99/4086203_1_0.9rscale.xyz
ADDED
@@ -0,0 +1,13 @@
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|
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|
|
|
|
|
|
|
|
|
|
|
1 |
+
11
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|
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|
Backend/COD_ICSD_XYZs_POMs_unique99/4100879_0_1.0rscale.xyz
ADDED
@@ -0,0 +1,60 @@
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|
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|
|
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|
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|
1 |
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58
|
2 |
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Backend/COD_ICSD_XYZs_POMs_unique99/4103541_1_1.1rscale.xyz
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ADDED
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Backend/COD_ICSD_XYZs_POMs_unique99/4117179_0_1.1rscale.xyz
ADDED
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
+
55
|
2 |
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|
3 |
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|
4 |
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C 1.33916 0.336566 0.0334648
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C 2.45913 0.889922 -0.170947
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27 |
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C 2.89272 1.51422 -1.45621
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C 3.58915 1.05309 0.828033
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C -1.54699 -0.56441 1.67399
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30 |
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C -0.458825 0.308189 1.68961
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31 |
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C -0.781926 1.59935 1.96469
|
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33 |
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C 0.334698 2.59965 2.15698
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H -1.63572 0.620338 -2.78997
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35 |
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H -2.53973 -0.379958 -3.5494
|
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|
37 |
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H -2.87455 -2.41602 -1.38381
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|
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|
40 |
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H 3.70466 1.10275 -1.81473
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H 2.21471 1.44328 -2.12618
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42 |
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H 3.10198 2.45776 -1.36091
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43 |
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H 3.88881 0.180492 1.123
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44 |
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H 4.34082 1.52841 0.49866
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H 3.26939 1.51422 1.62324
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46 |
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H -2.33884 2.98274 2.10055
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47 |
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H -1.92031 2.7841 0.63597
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48 |
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H -2.75736 1.69867 1.35418
|
49 |
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H 1.12655 2.1669 2.41196
|
50 |
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H 0.540612 3.08915 1.29807
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H 0.122088 3.2878 2.78294
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52 |
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H 0.189051 -3.02613 -0.810428
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53 |
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H 1.42789 -2.11097 -0.614147
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54 |
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H 0.908914 -1.17452 1.37232
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55 |
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H 1.51159 0.0740774 2.07468
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56 |
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H -1.41808 -1.53633 1.51539
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57 |
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H -2.37232 -0.365769 1.15889
|
Backend/COD_ICSD_XYZs_POMs_unique99/4117192_0_1.1rscale.xyz
ADDED
@@ -0,0 +1,49 @@
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|
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|
|
|
|
|
|
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|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
1 |
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47
|
2 |
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|
3 |
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Au -1.74741 -0.250449 -2.06947
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4 |
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Au -0.30079 0.0685121 -0.0254305
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P -0.369551 -2.09508 -2.46087
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C 2.05606 -0.759631 4.71785
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30 |
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H -4.70655 3.76177 -2.84367
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44 |
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H 1.72903 -1.64991 4.64181
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H 3.19747 -1.0588 6.4155
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47 |
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|
49 |
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|
Backend/COD_ICSD_XYZs_POMs_unique99/4117761_0_1.0rscale.xyz
ADDED
@@ -0,0 +1,107 @@
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|
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|
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|
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|
|
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|
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|
|
|
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|
|
|
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|
|
|
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|
|
|
|
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|
|
|
|
|
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
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|
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|
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1 |
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105
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C 2.80806 -4.38402 0.0347355
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H -1.78204 3.00252 -2.89068
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100 |
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101 |
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102 |
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103 |
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104 |
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C 0.687793 0.823318 -2.50004
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Backend/COD_ICSD_XYZs_POMs_unique99/4117761_0_1.1rscale.xyz
ADDED
@@ -0,0 +1,125 @@
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
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|
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1 |
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21 |
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|
22 |
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H -4.45609 -2.29374 6.15417
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Backend/COD_ICSD_XYZs_POMs_unique99/4117761_1_1.1rscale.xyz
ADDED
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1 |
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Backend/COD_ICSD_XYZs_POMs_unique99/4119330_2_0.9rscale.xyz
ADDED
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|
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|
|
|
|
|
|
|
1 |
+
10
|
2 |
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|
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Backend/COD_ICSD_XYZs_POMs_unique99/4119333_2_0.9rscale.xyz
ADDED
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1 |
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Backend/COD_ICSD_XYZs_POMs_unique99/4119949_0_1.1rscale.xyz
ADDED
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1 |
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|
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Backend/COD_ICSD_XYZs_POMs_unique99/4122583_0_1.1rscale.xyz
ADDED
@@ -0,0 +1,41 @@
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1 |
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39
|
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Backend/COD_ICSD_XYZs_POMs_unique99/4122589_0_1.0rscale.xyz
ADDED
@@ -0,0 +1,51 @@
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Backend/COD_ICSD_XYZs_POMs_unique99/4122862_0_1.0rscale.xyz
ADDED
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Backend/COD_ICSD_XYZs_POMs_unique99/4335489_0_1.0rscale.xyz
ADDED
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Backend/COD_ICSD_XYZs_POMs_unique99/4336227_1_1.0rscale.xyz
ADDED
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1 |
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18
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