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{
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{
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{
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{
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"created_at": "2022-09-04T14:43:07.192393Z",
"structure_string": "K18 U12 O45\n1.0\n4.454901 -6.250950 0.000000\n4.454901 6.250950 0.000000\n0.000000 0.000000 25.002530\nK U O\n18 12 45\ndirect\n0.750128 0.249872 0.000000 K\n0.000000 0.000000 0.880223 K\n0.000000 0.500000 0.874930 K\n0.249872 0.750128 0.000000 K\n0.249945 0.767709 0.746939 K\n0.500000 0.500000 0.620619 K\n0.750055 0.232291 0.746939 K\n0.500000 0.500000 0.884319 K\n0.741201 0.258799 0.500000 K\n0.000000 0.000000 0.370648 K\n0.258799 0.741201 0.500000 K\n0.000000 0.000000 0.629352 K\n0.500000 0.500000 0.115681 K\n0.232291 0.750055 0.253061 K\n0.500000 0.000000 0.125070 K\n0.500000 0.500000 0.379381 K\n0.767709 0.249945 0.253061 K\n0.000000 0.000000 0.119777 K\n0.243712 0.241803 0.749302 U\n0.249497 0.249497 0.000000 U\n0.500000 0.000000 0.875102 U\n0.743158 0.743158 0.500000 U\n0.756288 0.758197 0.749302 U\n0.750503 0.750503 0.000000 U\n0.000000 0.500000 0.624921 U\n0.256842 0.256842 0.500000 U\n0.500000 0.000000 0.375079 U\n0.758197 0.756288 0.250698 U\n0.000000 0.500000 0.124898 U\n0.241803 0.243712 0.250698 U\n0.856196 0.643473 0.945816 O\n0.874994 0.624285 0.064026 O\n0.000000 0.000000 0.000000 O\n0.155508 0.366896 0.801830 O\n0.356527 0.143804 0.054184 O\n0.366440 0.153692 0.696344 O\n0.375715 0.125006 0.935974 O\n0.382522 0.140115 0.808693 O\n0.125006 0.375715 0.064026 O\n0.143804 0.356527 0.945816 O\n0.655309 0.865644 0.552560 O\n0.285678 0.789067 0.872359 O\n0.714322 0.210933 0.872359 O\n0.865644 0.655309 0.447440 O\n0.500000 0.500000 0.000000 O\n0.624285 0.874994 0.935974 O\n0.882000 0.638862 0.560795 O\n0.860736 0.618403 0.688714 O\n0.617478 0.859885 0.808693 O\n0.633560 0.846308 0.696344 O\n0.643473 0.856196 0.054184 O\n0.790374 0.290401 0.625201 O\n0.366896 0.155508 0.198170 O\n0.209626 0.709599 0.625201 O\n0.844492 0.633104 0.801830 O\n0.361138 0.118000 0.439205 O\n0.000000 0.000000 0.748773 O\n0.139264 0.381597 0.688714 O\n0.381597 0.139264 0.311286 O\n0.118000 0.361138 0.560795 O\n0.134356 0.344691 0.447440 O\n0.290401 0.790374 0.374799 O\n0.709599 0.209626 0.374799 O\n0.846308 0.633560 0.303656 O\n0.344691 0.134356 0.552560 O\n0.638862 0.882000 0.439205 O\n0.859885 0.617478 0.191307 O\n0.500000 0.500000 0.500000 O\n0.618403 0.860736 0.311286 O\n0.633104 0.844492 0.198170 O\n0.789067 0.285678 0.127641 O\n0.210933 0.714322 0.127641 O\n0.140115 0.382522 0.191307 O\n0.000000 0.000000 0.251227 O\n0.153692 0.366440 0.303656 O\n",
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{
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"structure_string": "Na4 P4 H28 O24\n1.0\n3.520835 7.045272 0.000000\n-3.520835 7.045272 0.000000\n0.000000 5.640696 11.527077\nNa P H O\n4 4 28 24\ndirect\n0.147360 0.380083 0.236012 Na\n0.619917 0.852640 0.263988 Na\n0.852640 0.619917 0.763988 Na\n0.380083 0.147360 0.736012 Na\n0.143025 0.859703 0.162347 P\n0.140297 0.856975 0.337653 P\n0.856975 0.140297 0.837653 P\n0.859703 0.143025 0.662347 P\n0.867000 0.724738 0.051792 H\n0.275262 0.133000 0.448208 H\n0.133000 0.275262 0.948208 H\n0.724738 0.867000 0.551792 H\n0.351642 0.090270 0.099205 H\n0.909730 0.648358 0.400795 H\n0.648358 0.909730 0.900795 H\n0.090270 0.351642 0.599205 H\n0.542132 0.475796 0.113600 H\n0.524204 0.457868 0.386400 H\n0.457868 0.524204 0.886400 H\n0.475796 0.542132 0.613600 H\n0.813159 0.541019 0.104121 H\n0.458981 0.186841 0.395879 H\n0.186841 0.458981 0.895879 H\n0.541019 0.813159 0.604121 H\n0.725830 0.394602 0.003314 H\n0.605398 0.274170 0.496686 H\n0.274170 0.605398 0.996686 H\n0.394602 0.725830 0.503314 H\n0.553749 0.113150 0.046568 H\n0.886850 0.446251 0.453432 H\n0.446251 0.886850 0.953432 H\n0.113150 0.553749 0.546568 H\n0.809565 0.137728 0.141837 H\n0.862272 0.190435 0.358163 H\n0.190435 0.862272 0.858163 H\n0.137728 0.809565 0.641837 H\n0.225679 0.002679 0.069455 O\n0.997321 0.774321 0.430545 O\n0.774321 0.997321 0.930545 O\n0.002679 0.225679 0.569455 O\n0.262058 0.628915 0.145702 O\n0.371085 0.737942 0.354298 O\n0.737942 0.371085 0.854298 O\n0.628915 0.262058 0.645702 O\n0.888849 0.971390 0.172149 O\n0.028610 0.111151 0.327852 O\n0.111151 0.028610 0.827851 O\n0.971390 0.888849 0.672149 O\n0.863573 0.612800 0.121823 O\n0.387200 0.136427 0.378177 O\n0.136427 0.387200 0.878177 O\n0.612800 0.863573 0.621823 O\n0.431813 0.135354 0.115016 O\n0.864646 0.568187 0.384984 O\n0.568187 0.864646 0.884984 O\n0.135354 0.431813 0.615016 O\n0.703761 0.385172 0.086300 O\n0.614828 0.296239 0.413700 O\n0.296239 0.614828 0.913700 O\n0.385172 0.703761 0.586300 O\n",
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],
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"density_atomic": 0.10492008237740214,
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"formula_full": "Na4 P4 H28 O24",
"formula_reduced": "NaPH7O6",
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"updated_at": "2021-11-28T01:36:08.552000Z",
"spacegroup": 15
},
{
"id": "mp-1222826",
"created_at": "2022-09-04T14:43:07.253295Z",
"structure_string": "Li2 Zr6 Mn1 Cl15\n1.0\n-5.315804 5.315804 5.215301\n5.315804 -5.315804 5.215301\n5.315804 5.315804 -5.215301\nLi Zr Mn Cl\n2 6 1 15\ndirect\n0.250000 0.750000 0.500000 Li\n0.750000 0.250000 0.500000 Li\n0.764336 0.764336 0.000000 Zr\n0.000000 0.227183 0.227183 Zr\n0.227183 0.000000 0.227183 Zr\n0.235664 0.235664 0.000000 Zr\n0.000000 0.772817 0.772817 Zr\n0.772817 0.000000 0.772817 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cl\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.241567 0.241567 0.483134 Cl\n0.001223 0.754719 0.246504 Cl\n0.754719 0.001223 0.246504 Cl\n0.241567 0.758433 0.000000 Cl\n0.491784 0.245281 0.246504 Cl\n0.245281 0.998777 0.753496 Cl\n0.758433 0.241567 0.000000 Cl\n0.998777 0.245281 0.753496 Cl\n0.245281 0.491784 0.246504 Cl\n0.758433 0.758433 0.516866 Cl\n0.508216 0.754719 0.753496 Cl\n0.754719 0.508216 0.753496 Cl\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cl-Li-Mn-Zr",
"density": 3.2336886514591026,
"density_atomic": 0.04071307942488,
"volume": 589.4911497491261,
"volume_molar": 14.791661169014482,
"formula_full": "Li2 Zr6 Mn1 Cl15",
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"spacegroup": 139
},
{
"id": "mp-1228302",
"created_at": "2022-09-04T14:43:07.813157Z",
"structure_string": "Ba8 Cu4 Si42\n1.0\n7.355737 -7.361431 0.000000\n7.355737 7.361431 0.000000\n0.000000 0.000000 10.371792\nBa Cu Si\n8 4 42\ndirect\n0.497877 0.002268 0.250000 Ba\n0.002268 0.497877 0.750000 Ba\n0.741670 0.490999 0.250000 Ba\n0.490999 0.741670 0.750000 Ba\n0.009736 0.009736 0.500000 Ba\n0.258934 0.489600 0.250000 Ba\n0.489600 0.258934 0.750000 Ba\n0.009736 0.009736 0.000000 Ba\n0.499661 0.499661 0.500000 Cu\n0.250367 0.000645 0.750000 Cu\n0.000645 0.250367 0.250000 Cu\n0.499661 0.499661 0.000000 Cu\n0.500610 0.688289 0.369258 Si\n0.616367 0.999694 0.556297 Si\n0.807162 0.883723 0.250000 Si\n0.500521 0.309619 0.129410 Si\n0.377859 0.999779 0.937137 Si\n0.188176 0.123584 0.250000 Si\n0.500521 0.309619 0.370590 Si\n0.377859 0.999779 0.562863 Si\n0.500610 0.688289 0.130742 Si\n0.616367 0.999694 0.943703 Si\n0.813532 0.122590 0.250000 Si\n0.193986 0.881704 0.250000 Si\n0.688289 0.500610 0.869258 Si\n0.999694 0.616367 0.056297 Si\n0.883723 0.807162 0.750000 Si\n0.309619 0.500521 0.629410 Si\n0.999779 0.377859 0.437137 Si\n0.123584 0.188176 0.750000 Si\n0.309619 0.500521 0.870590 Si\n0.999779 0.377859 0.062863 Si\n0.688289 0.500610 0.630742 Si\n0.999694 0.616367 0.443703 Si\n0.122590 0.813532 0.750000 Si\n0.881704 0.193986 0.750000 Si\n0.684309 0.813832 0.433160 Si\n0.315856 0.183717 0.066002 Si\n0.315856 0.183717 0.433998 Si\n0.684309 0.813832 0.066840 Si\n0.685812 0.184646 0.067224 Si\n0.317423 0.814906 0.434927 Si\n0.317423 0.814906 0.065073 Si\n0.685812 0.184646 0.432776 Si\n0.813832 0.684309 0.933160 Si\n0.183717 0.315856 0.566002 Si\n0.183717 0.315856 0.933998 Si\n0.813832 0.684309 0.566840 Si\n0.184646 0.685812 0.567224 Si\n0.814906 0.317423 0.934927 Si\n0.814906 0.317423 0.565073 Si\n0.184646 0.685812 0.932776 Si\n0.747289 0.000621 0.750000 Si\n0.000621 0.747289 0.250000 Si\n",
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"volume": 1123.2391519952394,
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"formula_full": "Ba8 Cu4 Si42",
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"spacegroup": 40
}
]
}