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Al6Ca9O18 |
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Mondal P, Jeffery J |
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Acta Crystallographica B31 (1975) 689-697 |
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The crystal structure of tricalcium aluminate, Ca3Al2O6 |
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_cod_database_code 1000039 |
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_database_code_amcsd 0009531 |
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15.263 15.263 15.263 90 90 90 Pa3 |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ca1 0 0 0 .0060 .0060 .0060 .0028 .0028 .0028 |
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Ca2 .5 0 0 .0084 .0084 .0084 .0001 .0001 .0001 |
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Ca3 .2561 .2561 .2561 .0079 .0079 .0079 .0013 .0013 .0013 |
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Ca4 .3750 .3750 .3750 .0117 .0117 .0117 .0027 .0027 .0027 |
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Ca5 .1386 .3763 .1272 .0079 .0090 .0223 .0026 .0051 -.0010 |
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Ca6 .3800 .3838 .1209 .0060 .0092 .0096 -.0011 .0023 .0011 |
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Al1 .2526 .0133 .0197 .0056 .0058 .0080 -.0022 -.0003 -.0011 |
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Al2 .2444 .2335 .0046 .0078 .0059 .0065 -.0011 .0015 .0009 |
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O1 .2777 .1241 .0103 .0170 .0097 .0176 -.0002 -.0025 -.0039 |
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O2 .4835 .1315 .2536 .0138 .0086 .0188 -.0039 .0014 -.0013 |
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O3 .2664 .2841 .1049 .0083 .0182 .0098 -.0038 .0067 -.0061 |
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O4 .2350 .4047 .2921 .0142 .0094 .0191 -.0011 .0077 .0054 |
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O5 .3491 -.0385 -.0174 .0090 .0159 .0147 .0044 -.0062 -.0081 |
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O6 .1509 -.0104 -.0242 .0066 .0154 .0142 .0062 .0047 .0010 |
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