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{
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{
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{
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"structure_string": "Ca6 Si16 P28\n1.0\n13.533496 0.000000 0.000000\n0.000000 6.257722 0.000000\n0.000000 0.204086 12.215043\nCa Si P\n6 16 28\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.500000 Ca\n0.343496 0.321623 0.167454 Ca\n0.843496 0.178377 0.832546 Ca\n0.656504 0.678377 0.832546 Ca\n0.156504 0.821623 0.167454 Ca\n0.687138 0.036586 0.583822 Si\n0.187138 0.463414 0.416178 Si\n0.312862 0.963414 0.416178 Si\n0.812862 0.536586 0.583822 Si\n0.686029 0.042238 0.388907 Si\n0.186029 0.457762 0.611093 Si\n0.313971 0.957762 0.611093 Si\n0.813971 0.542238 0.388907 Si\n0.687746 0.383097 0.150245 Si\n0.187746 0.116903 0.849755 Si\n0.312254 0.616903 0.849755 Si\n0.812254 0.883097 0.150245 Si\n0.954156 0.382471 0.152889 Si\n0.454156 0.117529 0.847111 Si\n0.045844 0.617529 0.847111 Si\n0.545844 0.882471 0.152889 Si\n0.952948 0.370758 0.338320 P\n0.452948 0.129242 0.661680 P\n0.047052 0.629242 0.661680 P\n0.547052 0.870758 0.338320 P\n0.552561 0.224511 0.081719 P\n0.052561 0.275489 0.918281 P\n0.447439 0.775489 0.918281 P\n0.947439 0.724511 0.081719 P\n0.947261 0.357509 0.641260 P\n0.447261 0.142491 0.358740 P\n0.052739 0.642491 0.358740 P\n0.552739 0.857509 0.641260 P\n0.105624 0.288254 0.091267 P\n0.605624 0.211746 0.908733 P\n0.894376 0.711746 0.908733 P\n0.394376 0.788254 0.091267 P\n0.820931 0.217131 0.074696 P\n0.320931 0.282869 0.925304 P\n0.179069 0.782869 0.925304 P\n0.679069 0.717131 0.074696 P\n0.671616 0.389410 0.333534 P\n0.171616 0.110590 0.666466 P\n0.328384 0.610590 0.666466 P\n0.828384 0.889410 0.333534 P\n0.677270 0.371653 0.646792 P\n0.177270 0.128347 0.353208 P\n0.322730 0.628347 0.353208 P\n0.822730 0.871653 0.646792 P\n",
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{
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"structure_string": "Er4 S6 O40\n1.0\n3.278242 6.722716 0.000000\n-3.278242 6.722716 0.000000\n0.000000 3.027637 18.157786\nEr S O\n4 6 40\ndirect\n0.150876 0.182421 0.104583 Er\n0.817579 0.849124 0.395417 Er\n0.849124 0.817579 0.895417 Er\n0.182421 0.150876 0.604583 Er\n0.707949 0.292051 0.250000 S\n0.292051 0.707949 0.750000 S\n0.239431 0.190608 0.910354 S\n0.809392 0.760569 0.589646 S\n0.760569 0.809392 0.089646 S\n0.190608 0.239431 0.410354 S\n0.316159 0.367589 0.070910 O\n0.632411 0.683841 0.429090 O\n0.683841 0.632411 0.929090 O\n0.367589 0.316159 0.570910 O\n0.858306 0.204551 0.067267 O\n0.795449 0.141694 0.432733 O\n0.141694 0.795449 0.932733 O\n0.204551 0.858306 0.567267 O\n0.115027 0.878249 0.131178 O\n0.121751 0.884973 0.368822 O\n0.884973 0.121751 0.868822 O\n0.878249 0.115027 0.631178 O\n0.344114 0.255399 0.183515 O\n0.744601 0.655886 0.316485 O\n0.655886 0.744601 0.816485 O\n0.255399 0.344114 0.683515 O\n0.526336 0.387358 0.198255 O\n0.612642 0.473664 0.301745 O\n0.473664 0.612642 0.801745 O\n0.387358 0.526336 0.698255 O\n0.921328 0.238618 0.209236 O\n0.761382 0.078672 0.290764 O\n0.078672 0.761382 0.790764 O\n0.238618 0.921328 0.709236 O\n0.229280 0.093068 0.985599 O\n0.906932 0.770720 0.514401 O\n0.770720 0.906932 0.014401 O\n0.093068 0.229280 0.485599 O\n0.915046 0.557078 0.089307 O\n0.442922 0.084954 0.410693 O\n0.084954 0.442922 0.910693 O\n0.557078 0.915046 0.589307 O\n0.526350 0.880871 0.112352 O\n0.119129 0.473650 0.387648 O\n0.473650 0.119129 0.887648 O\n0.880871 0.526350 0.612352 O\n0.182590 0.113103 0.853519 O\n0.886897 0.817410 0.646481 O\n0.817410 0.886897 0.146481 O\n0.113103 0.182590 0.353519 O\n",
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{
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{
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{
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