Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 4.2 K
_database_code_amcsd 0008880
5.79903 15.1254 6.18398 90 116.429 90 Ia
atom x y z Uiso
Ca .5 .3274 .25 .0038
P -.0094 .3227 .7285 .0002
OD1 -.0097 .3679 -.0351 .0040
O2 .2556 .2819 .8215 .0025
O3 -.0650 .3933 .5415 .0034
O4 .7791 .2532 .6355 .0012
OD2O1 .3676 .4258 .4861 .0040
OD2O2 .5257 .4464 .0135 .0077
D1 -.0979 .3303 .0346 .0169
D2 .3844 .4894 .4920 .0139
D3 .2050 .4122 .4862 .0159
D4 .5117 .5107 .0160 .0222
D5 .5007 .4332 .8546 .0248
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 10 K
_database_code_amcsd 0008881
5.7990 15.1255 6.1839 90 116.428 90 Ia
atom x y z Uiso
Ca .5 .3274 .25 .0036
P -.0100 .3227 .7280 .0004
OD1 -.0098 .3680 -.0356 .0037
O2 .2553 .2819 .8209 .0026
O3 -.0647 .3933 .5408 .0037
O4 .7794 .2531 .6349 .0014
OD2O1 .3672 .4258 .4858 .0035
OD2O2 .5252 .4463 .0131 .0085
D1 -.0981 .3301 .0338 .0170
D2 .3842 .4895 .4916 .0138
D3 .2055 .4120 .4859 .0157
D4 .5116 .5107 .0156 .0222
D5 .5010 .4330 .8543 .0254
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Note: Obvious typo in the x-coordinate of D2 corrected
Sample: T = 20 K
_database_code_amcsd 0008882
5.7991 15.1251 6.1840 90 116.429 90 Ia
atom x y z Uiso
Ca .5 .3275 .25 .0041
P -.0091 .3226 .7282 .0004
OD1 -.0094 .3680 -.0353 .0036
O2 .2560 .2819 .8213 .0024
O3 -.0639 .3933 .5415 .0036
O4 .7797 .2531 .6352 .0015
OD2O1 .3680 .4258 .4859 .0033
OD2O2 .5264 .4464 .0133 .0085
D1 -.0968 .3303 .0348 .0171
D2 .3850 .4894 .4916 .0145
D3 .2062 .4120 .4860 .0154
D4 .5125 .5106 .0160 .0230
D5 .5003 .4332 .8541 .0256
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 30 K
_database_code_amcsd 0008883
5.7990 15.1255 6.1839 90 116.427 90 Ia
atom x y z Uiso
Ca .5 .3273 .25 .0034
P -.0092 .3228 .7281 .0002
OD1 -.0096 .3678 -.0355 .0046
O2 .2561 .2819 .8210 .0030
O3 -.0644 .3933 .5411 .0037
O4 .7794 .2537 .6352 .0014
OD2O1 .3677 .4258 .4861 .0040
OD2O2 .5252 .4465 .0134 .0084
D1 -.0983 .3298 .0338 .0173
D2 .3848 .4894 .4919 .0141
D3 .2058 .4119 .4853 .0157
D4 .5118 .5108 .0160 .0232
D5 .5011 .4328 .8543 .0249
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 40 K
_database_code_amcsd 0008884
5.7991 15.1253 6.1842 90 116.428 90 Ia
atom x y z Uiso
Ca .5 .3273 .25 .0039
P -.0095 .3226 .7288 .0005
OD1 -.0097 .3680 -.0352 .0038
O2 .2556 .2817 .8216 .0027
O3 -.0640 .3933 .5419 .0035
O4 .7796 .2532 .6357 .0017
OD2O1 .3673 .4258 .4861 .0039
OD2O2 .5255 .4464 .0135 .0085
D1 -.0973 .3302 .0349 .0170
D2 .3847 .4894 .4920 .0143
D3 .2057 .4120 .4860 .0161
D4 .5124 .5107 .0166 .0228
D5 .5013 .4331 .8552 .0249
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 50 K
_database_code_amcsd 0008885
5.7992 15.1256 6.1844 90 116.426 90 Ia
atom x y z Uiso
Ca .5 .3273 .25 .0040
P -.0095 .3228 .7280 .0005
OD1 -.0093 .3680 -.0356 .0038
O2 .2556 .2819 .8213 .0027
O3 -.0642 .3934 .5413 .0036
O4 .7791 .2532 .6352 .0015
OD2O1 .3675 .4258 .4857 .0043
OD2O2 .5255 .4464 .0133 .0089
D1 -.0979 .3302 .0342 .0176
D2 .3840 .4893 .4917 .0143
D3 .2061 .4121 .4860 .0158
D4 .5122 .5108 .0162 .0230
D5 .5007 .4330 .8548 .0258
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 60 K
_database_code_amcsd 0008886
5.7994 15.1250 6.1850 90 116.426 90 Ia
atom x y z Uiso
Ca .5 .3275 .25 .0047
P -.0085 .3227 .7288 .0003
OD1 -.0088 .3681 -.0348 .0038
O2 .2559 .2817 .8222 .0029
O3 -.0633 .3933 .5420 .0040
O4 .7802 .2530 .6359 .0016
OD2O1 .3678 .4256 .4860 .0040
OD2O2 .5264 .4465 .0140 .0094
D1 -.0967 .3303 .0349 .0177
D2 .3853 .4892 .4917 .0146
D3 .2065 .4120 .4862 .0163
D4 .5127 .5108 .0168 .0231
D5 .5013 .4331 .8550 .0255
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 70 K
_database_code_amcsd 0008887
5.7997 15.1257 6.1857 90 116.425 90 Ia
atom x y z Uiso
Ca .5 .3273 .25 .0043
P -.0088 .3227 .7283 .0007
OD1 -.0096 .3680 -.0357 .0042
O2 .2558 .2817 .8212 .0029
O3 -.0636 .3933 .5411 .0041
O4 .7797 .2530 .6350 .0018
OD2O1 .3671 .4258 .4855 .0044
OD2O2 .5252 .4464 .01287 .0094
D1 -.0971 .3302 .0342 .0177
D2 .3849 .4894 .4913 .0147
D3 .2064 .4119 .4855 .0168
D4 .5121 .5109 .0161 .0231
D5 .5009 .4329 .8539 .0268
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 80 K
_database_code_amcsd 0008888
5.8000 15.1256 6.1866 90 116.422 90 Ia
atom x y z Uiso
Ca .5 .3274 .25 .0044
P -.0089 .3227 .7285 .0005
OD1 -.0098 .3678 -.0355 .0045
O2 .2556 .2819 .8214 .0033
O3 -.0637 .3934 .5412 .0045
O4 .7799 .2531 .6358 .0018
OD2O1 .3674 .4258 .4861 .0046
OD2O2 .5256 .4463 .0132 .0105
D1 -.0974 .3301 .0343 .0175
D2 .3843 .4891 .4915 .0147
D3 .2061 .4118 .4856 .0167
D4 .5117 .5109 .0156 .0252
D5 .5007 .4332 .8549 .0272
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 90 K
_database_code_amcsd 0008889
5.8003 15.1259 6.1873 90 116.422 90 Ia
atom x y z Uiso
Ca .5 .3274 .25 .0047
P -.0101 .3227 .7272 .0004
OD1 -.0103 .3679 -.0364 .0051
O2 .2556 .2819 .8210 .0033
O3 -.0643 .3934 .5407 .0046
O4 .7787 .2530 .6348 .0021
OD2O1 .3666 .4256 .4852 .0050
OD2O2 .5255 .4463 .0131 .0104
D1 -.0979 .3302 .0337 .0180
D2 .3841 .4893 .4912 .0154
D3 .2054 .4122 .4850 .0172
D4 .5107 .5107 .0156 .0246
D5 .5003 .4328 .8540 .0280
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 100 K
_database_code_amcsd 0008890
5.8007 15.1267 6.1887 90 116.419 90 Ia
atom x y z Uiso
Ca .5 .3276 .25 .0049
P -.0098 .3225 .7284 .0006
OD1 -.0098 .3679 -.0357 .0052
O2 .2554 .2819 .8214 .0035
O3 -.0636 .3933 .5413 .0045
O4 .7789 .2531 .6347 .0023
OD2O1 .3668 .4256 .4854 .0048
OD2O2 .5261 .4461 .0138 .0116
D1 -.0977 .3302 .0344 .0180
D2 .3845 .4894 .4912 .0153
D3 .2062 .4119 .4856 .0171
D4 .5125 .5104 .0168 .0247
D5 .5009 .4330 .8551 .0287
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 125 K
_database_code_amcsd 0008891
5.8016 15.1284 6.1916 90 116.418 90 Ia
atom x y z Uiso
Ca .5 .3272 .25 .0051
P -.0097 .3225 .7280 .0008
OD1 -.0102 .3678 -.0366 .0053
O2 .2554 .2819 .8217 .0038
O3 -.06324 .3933 .5409 .0060
O4 .7795 .2529 .6342 .0026
OD2O1 .3665 .4256 .4852 .0059
OD2O2 .5259 .4461 .0138 .0135
D1 -.0982 .3305 .0338 .0184
D2 .3839 .4891 .4905 .0164
D3 .2058 .4116 .4846 .0183
D4 .5119 .5106 .0171 .0254
D5 .5000 .4331 .8548 .0303
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 150 K
_database_code_amcsd 0008892
5.8026 15.1314 6.1956 90 116.416 90 Ia
atom x y z Uiso
Ca .5 .3275 .25 .0055
P -.0102 .3225 .7280 .0011
OD1 -.0110 .3679 -.0368 .0057
O2 .2545 .2818 .8216 .0047
O3 -.06319 .3934 .5413 .0060
O4 .7780 .2528 .6346 .0027
OD2O1 .3653 .4255 .4848 .0075
OD2O2 .5247 .4460 .0134 .0147
D1 -.0992 .3303 .0332 .0192
D2 .3829 .4892 .4901 .0166
D3 .2053 .4117 .4843 .0197
D4 .5112 .5106 .0171 .0281
D5 .5006 .4332 .8561 .0334
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 175 K
_database_code_amcsd 0008893
5.8040 15.1361 6.2006 90 116.414 90 Ia
atom x y z Uiso
Ca .5 .3285 .25 .0061
P -.0096 .3226 .7284 .0011
OD1 -.0103 .3678 -.0371 .0066
O2 .2552 .2818 .8221 .0053
O3 -.0622 .3934 .5412 .0063
O4 .7786 .2530 .6349 .0033
OD2O1 .3653 .4256 .4841 .0088
OD2O2 .5263 .4458 .0149 .0158
D1 -.0977 .3303 .0339 .0195
D2 .3850 .4890 .4918 .0169
D3 .2061 .4118 .4845 .0212
D4 .5140 .5105 .0181 .0302
D5 .5024 .4328 .8584 .0350
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 200 K
_database_code_amcsd 0008894
5.8053 15.1420 6.2060 90 116.413 90 Ia
atom x y z Uiso
Ca .5 .3274 .25 .0068
P -.0104 .3223 .7268 .0011
OD1 -.0102 .3675 -.0380 .0071
O2 .2546 .2818 .8210 .0063
O3 -.0621 .3933 .5407 .0076
O4 .7785 .2529 .6338 .0041
OD2O1 .3656 .4256 .4827 .0105
OD2O2 .5269 .4456 .0153 .0181
D1 -.0985 .3300 .0322 .0201
D2 .3837 .4891 .4902 .0183
D3 .2067 .4117 .4832 .0227
D4 .5154 .5103 .0171 .0329
D5 .5032 .4329 .8576 .0393
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 225 K
_database_code_amcsd 0008895
5.8062 15.1482 6.2118 90 116.410 90 Ia
atom x y z Uiso
Ca .5 .3274 .25 .0072
P -.0096 .3223 .7283 .0011
OD1 -.0102 .3674 -.0379 .0082
O2 .2553 .2818 .8229 .0068
O3 -.0610 .3932 .5417 .0086
O4 .7782 .2531 .6343 .0047
OD2O1 .3650 .4257 .4826 .0121
OD2O2 .5267 .4461 .0163 .0194
D1 -.0981 .3299 .0333 .0219
D2 .3837 .4888 .4912 .0195
D3 .2057 .4118 .4823 .0231
D4 .5149 .5105 .0191 .0359
D5 .5038 .4331 .8608 .0427
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 250 K
_database_code_amcsd 0008896
5.8077 15.1563 6.2186 90 116.408 90 Ia
atom x y z Uiso
Ca .5 .3276 .25 .0079
P -.0098 .3220 .7281 .0013
OD1 -.0108 .3672 -.0384 .0089
O2 .2556 .2821 .8222 .0085
O3 -.0606 .3931 .5407 .0087
O4 .7777 .2529 .6341 .0051
OD2O1 .3654 .4259 .4824 .0148
OD2O2 .5290 .4455 .0182 .0215
D1 -.0981 .3300 .0335 .0236
D2 .3845 .4891 .4907 .0201
D3 .2067 .4119 .4816 .0262
D4 .5186 .5102 .0203 .0409
D5 .5055 .4332 .8630 .0473
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 275 K
_database_code_amcsd 0008897
5.8091 15.1656 6.2259 90 116.407 90 Ia
atom x y z Uiso
Ca .5 .3274 .25 .0082
P -.0082 .3220 .7292 .0015
OD1 -.0105 .3669 -.0391 .0102
O2 .2566 .2817 .8229 .0093
O3 -.0594 .3927 .5413 .0098
O4 .7778 .2532 .6339 .0060
OD2O1 .3655 .4260 .4812 .0154
OD2O2 .5288 .4457 .0191 .0244
D1 -.0982 .3299 .0332 .0249
D2 .3826 .4890 .4899 .0207
D3 .2054 .4119 .4794 .0269
D4 .5188 .5103 .0211 .0462
D5 .5070 .4335 .8655 .0509
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 300 K
_database_code_amcsd 0008898
5.8105 15.1758 6.2337 90 116.405 90 Ia
atom x y z Uiso
Ca .5 .3275 .25 .0085
P -.0076 .3222 .7293 .0017
OD1 -.0102 .3665 -.0386 .0109
O2 .2565 .2819 .8236 .0108
O3 -.0589 .3928 .5415 .0105
O4 .7781 .2531 .6349 .0065
OD2O1 .3658 .4260 .4818 .0185
OD2O2 .5293 .4457 .0208 .0256
D1 -.0990 .3300 .0329 .0270
D2 .3827 .4886 .4883 .0236
D3 .2056 .4119 .4781 .0284
D4 .5216 .5099 .0219 .0524
D5 .5085 .4338 .8677 .0551
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 325 K
_database_code_amcsd 0008899
5.8119 15.1867 6.2416 90 116.405 90 Ia
atom x y z Uiso
Ca .5 .3273 .25 .0081
P -.0084 .3227 .7291 .0022
OD1 -.0118 .3666 -.0397 .0116
O2 .2551 .2818 .8228 .0114
O3 -.0583 .3925 .5405 .0120
O4 .7774 .2535 .6340 .0071
OD2O1 .3640 .4264 .4817 .0203
OD2O2 .5301 .4462 .0217 .0271
D1 -.1003 .3300 .0315 .0297
D2 .3813 .4886 .4870 .0259
D3 .2047 .4123 .4772 .0293
D4 .5190 .5096 .0203 .0641
D5 .5072 .4343 .8683 .0611
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 350 K
_database_code_amcsd 0008900
5.8132 15.1973 6.2497 90 116.406 90 Ia
atom x y z Uiso
Ca .5 .3271 .25 .0093
P -.0073 .3224 .7286 .0023
OD1 -.0113 .3666 -.0404 .0120
O2 .2552 .2821 .8222 .0129
O3 -.0578 .3922 .5409 .0124
O4 .7783 .2534 .6335 .0073
OD2O1 .3640 .4259 .4805 .0229
OD2O2 .5314 .4459 .0228 .0316
D1 -.1002 .3308 .0308 .0312
D2 .3809 .4886 .4841 .0266
D3 .2050 .4125 .4766 .0291
D4 .5233 .5090 .0199 .0736
D5 .5070 .4343 .8688 .0675
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 375 K
_database_code_amcsd 0008901
5.8145 15.2086 6.2580 90 116.408 90 Ia
atom x y z Uiso
Ca .5 .3267 .25 .0101
P -.0053 .3226 .7292 .0031
OD1 -.0107 .3667 -.0420 .0126
O2 .2551 .2817 .8220 .0147
O3 -.0561 .3917 .5404 .0125
O4 .7797 .2538 .6334 .0078
OD2O1 .3631 .4261 .4791 .0232
OD2O2 .5326 .4464 .0232 .0361
D1 -.0992 .3316 .0307 .0315
D2 .3803 .4886 .4821 .0280
D3 .2046 .4120 .4743 .0290
D4 .5260 .5080 .0217 .0836
D5 .5077 .4348 .8702 .0709
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Brushite
Schofield P F, Knight K S, van der Houwen J A M, Valsami-Jones E
Physics and Chemistry of Minerals 31 (2004) 606-624
The role of hydrogen bonding in the thermal expansion and dehydration
of brushite, di-calcium phosphate dihydrate
Sample: T = 400 K
_database_code_amcsd 0008902
5.8151 15.2179 6.2664 90 116.413 90 Ia
atom x y z Uiso
Ca .5 .3268 .25 .0110
P -.0032 .3231 .7292 .0030
OD1 -.0109 .3671 -.0436 .0132
O2 .2570 .2812 .8216 .0166
O3 -.0559 .3914 .5398 .0133
O4 .7810 .2538 .6339 .0065
OD2O1 .3620 .4260 .4775 .0287
OD2O2 .5358 .4457 .0259 .0403
D1 -.1002 .3315 .0295 .0340
D2 .3802 .4879 .4810 .0340
D3 .2042 .4119 .4744 .0330
D4 .5305 .5074 .0236 .0946
D5 .5087 .4357 .8732 .0790
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