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{
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"structure_string": "Th2 Cu2 P2 O2\n1.0\n3.918705 0.000000 -0.000000\n0.000000 3.918705 -0.000000\n0.000000 -0.000000 8.317429\nTh Cu P O\n2 2 2 2\ndirect\n0.749999 0.749999 0.333234 Th\n0.250000 0.250000 0.666766 Th\n0.749999 0.250000 0.000000 Cu\n0.250000 0.749999 0.000000 Cu\n0.749999 0.749999 0.828043 P\n0.250000 0.250000 0.171957 P\n0.749999 0.250000 0.500000 O\n0.250000 0.749999 0.500000 O\n",
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{
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"structure_string": "K8 P8 H8 O28\n1.0\n8.004307 -0.000688 -0.790269\n0.066645 8.084261 -1.066224\n-0.021036 -0.010180 11.188367\nK P H O\n8 8 8 28\ndirect\n0.747805 0.297405 0.945862 K\n0.252195 0.702595 0.054138 K\n0.287426 0.121869 0.929215 K\n0.712575 0.878131 0.070785 K\n0.388744 0.297629 0.567299 K\n0.611256 0.702371 0.432702 K\n0.175317 0.781647 0.548418 K\n0.824683 0.218353 0.451583 K\n0.524526 0.287834 0.217723 P\n0.475474 0.712166 0.782278 P\n0.215156 0.459438 0.286719 P\n0.784845 0.540562 0.713282 P\n0.375825 0.994115 0.297186 P\n0.945721 0.860633 0.804288 P\n0.624175 0.005885 0.702814 P\n0.054279 0.139367 0.195713 P\n0.923142 0.884612 0.333903 H\n0.975211 0.701269 0.318817 H\n0.024789 0.298731 0.681184 H\n0.076859 0.115388 0.666098 H\n0.096881 0.439841 0.862649 H\n0.733245 0.519091 0.178788 H\n0.266756 0.480908 0.821212 H\n0.903120 0.560159 0.137352 H\n0.896719 0.423689 0.777771 O\n0.781953 0.565519 0.112624 O\n0.218047 0.434481 0.887377 O\n0.348427 0.388190 0.192016 O\n0.651574 0.611809 0.807985 O\n0.479405 0.170109 0.316959 O\n0.520595 0.829890 0.683041 O\n0.553459 0.187966 0.099692 O\n0.446542 0.812033 0.900308 O\n0.653536 0.405645 0.283656 O\n0.346464 0.594354 0.716345 O\n0.103281 0.576311 0.222230 O\n0.300517 0.518612 0.409118 O\n0.227338 0.029268 0.191701 O\n0.111418 0.293964 0.300157 O\n0.888582 0.706036 0.699844 O\n0.019393 0.193208 0.073522 O\n0.980608 0.806792 0.926478 O\n0.925017 0.048442 0.248216 O\n0.074983 0.951558 0.751785 O\n0.479551 0.858226 0.238208 O\n0.520450 0.141774 0.761793 O\n0.311072 0.983103 0.416067 O\n0.688928 0.016897 0.583934 O\n0.083279 0.216617 0.626635 O\n0.772663 0.970732 0.808299 O\n0.699483 0.481388 0.590883 O\n0.916721 0.783382 0.373365 O\n",
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{
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{
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{
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"structure_string": "Rb1 Ta1 P2 O8\n1.0\n5.050105 -0.023563 0.265079\n2.311766 4.489974 0.265079\n0.048045 0.029148 8.308713\nRb Ta P O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Ta\n0.638881 0.638879 0.706766 P\n0.361122 0.361121 0.293234 P\n0.319209 0.319209 0.122950 O\n0.776678 0.303687 0.663064 O\n0.223324 0.696313 0.336935 O\n0.303688 0.776677 0.663064 O\n0.696315 0.223324 0.336935 O\n0.680793 0.680792 0.877050 O\n0.218527 0.218526 0.421090 O\n0.781476 0.781474 0.578910 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
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"P",
"O"
],
"chemical_system": "O-P-Rb-Ta",
"density": 4.0143569079016705,
"density_atomic": 0.06356851673611319,
"volume": 188.7726915166925,
"volume_molar": 9.473464332979834,
"formula_full": "Rb1 Ta1 P2 O8",
"formula_reduced": "RbTa(PO4)2",
"formula_anonymous": "ABC2D8",
"energy_above_hull": 2.9384715166666666,
"spacegroup": 12
},
{
"id": "jvasp-90856",
"created_at": "2022-09-04T14:35:40.753497Z",
"updated_at": "2022-09-04T14:35:40.753520Z",
"structure_string": "Ti2 Cu2 Si2 As2\n1.0\n3.566933 0.000000 -0.000000\n0.000000 3.566933 -0.000000\n-0.000000 -0.000000 9.397075\nTi Cu Si As\n2 2 2 2\ndirect\n0.749999 0.749999 0.784936 Ti\n0.250000 0.250000 0.215065 Ti\n0.250000 0.749999 0.500000 Cu\n0.749999 0.250000 0.500000 Cu\n0.250000 0.749999 0.000000 Si\n0.749999 0.250000 0.000000 Si\n0.749999 0.749999 0.307487 As\n0.250000 0.250000 0.692513 As\n",
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"elements": [
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],
"chemical_system": "As-Cu-Si-Ti",
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"density_atomic": 0.06691252064148213,
"volume": 119.55908884174411,
"volume_molar": 9.000020776779106,
"formula_full": "Ti2 Cu2 Si2 As2",
"formula_reduced": "TiCuSiAs",
"formula_anonymous": "ABCD",
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"spacegroup": 129
}
]
}