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{
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"structure_string": "Ca1 Sm4 Tm4 O12\n1.0\n6.099046 0.400207 0.373797\n0.568822 9.384424 0.679081\n0.371406 0.478324 5.832108\nCa Sm Tm O\n1 4 4 12\ndirect\n0.298595 0.118003 0.384906 Ca\n0.972413 0.169697 0.965334 Sm\n0.437526 0.727551 0.484364 Sm\n0.611721 0.301123 0.569782 Sm\n0.947949 0.741829 0.026181 Sm\n0.895824 0.942414 0.481831 Tm\n0.053750 0.516697 0.525460 Tm\n0.458007 0.949597 0.917148 Tm\n0.533857 0.511144 0.016959 Tm\n0.039661 0.725020 0.624570 O\n0.244483 0.618996 0.208999 O\n0.163671 0.944242 0.171919 O\n0.374803 0.497273 0.694900 O\n0.311730 0.170732 0.759133 O\n0.471086 0.310465 0.236329 O\n0.608510 0.736491 0.830286 O\n0.676764 0.889314 0.238859 O\n0.766682 0.562684 0.289465 O\n0.758042 0.052942 0.778733 O\n0.836257 0.394405 0.795499 O\n0.934504 0.181884 0.353511 O\n",
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{
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"structure_string": "H20 Cl4 O24\n1.0\n6.053472 0.000000 0.000000\n0.191571 7.467165 0.000000\n0.010395 0.024648 11.418828\nH Cl O\n20 4 24\ndirect\n0.995866 0.709846 0.249014 H\n0.186502 0.706556 0.749852 H\n0.498694 0.250464 0.053216 H\n0.010563 0.237690 0.461650 H\n0.536224 0.782913 0.960053 H\n0.506200 0.262657 0.442750 H\n0.010683 0.236578 0.038254 H\n0.519825 0.800310 0.096691 H\n0.989137 0.744131 0.520843 H\n0.976007 0.540663 0.488104 H\n0.461639 0.213873 0.576603 H\n0.506146 0.023196 0.483397 H\n0.993925 0.278422 0.906273 H\n0.502659 0.006733 0.011619 H\n0.463338 0.206391 0.918779 H\n0.992623 0.278094 0.593736 H\n0.516903 0.809514 0.396560 H\n0.524649 0.792261 0.533064 H\n0.975901 0.539664 0.011980 H\n0.990044 0.743245 0.978745 H\n0.582895 0.490639 0.249634 Cl\n0.063059 0.992244 0.249410 Cl\n0.431751 0.491997 0.749217 Cl\n0.918425 0.997397 0.750291 Cl\n0.605993 0.688087 0.247090 O\n0.133495 0.780566 0.249026 O\n0.392127 0.303581 0.748456 O\n0.897426 0.193862 0.749603 O\n0.798976 0.402911 0.251597 O\n0.274589 0.072136 0.248489 O\n0.177289 0.573661 0.753420 O\n0.699804 0.920486 0.750000 O\n0.458951 0.439284 0.145851 O\n0.938533 0.025170 0.354493 O\n0.529001 0.554687 0.643360 O\n0.042887 0.939840 0.854552 O\n0.538052 0.548980 0.854249 O\n0.044411 0.938387 0.646982 O\n0.456704 0.445749 0.355523 O\n0.936107 0.025103 0.144852 O\n0.461987 0.852568 0.022462 O\n0.905702 0.660229 0.474267 O\n0.545436 0.175112 0.506538 O\n0.069011 0.315156 0.977887 O\n0.543291 0.165847 0.989118 O\n0.068692 0.315376 0.522198 O\n0.458572 0.864688 0.469375 O\n0.906576 0.659427 0.025949 O\n",
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"formula_full": "H20 Cl4 O24",
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{
"id": "mp-1215644",
"created_at": "2022-09-04T14:46:27.563739Z",
"structure_string": "Zn3 Cd3 B4 O12\n1.0\n4.906065 -4.254592 0.000000\n4.906065 4.254592 0.000000\n1.216436 0.000000 6.378974\nZn Cd B O\n3 3 4 12\ndirect\n0.835154 0.517899 0.218250 Zn\n0.218250 0.835154 0.517899 Zn\n0.517899 0.218250 0.835154 Zn\n0.716003 0.017105 0.343457 Cd\n0.343457 0.716003 0.017105 Cd\n0.017105 0.343457 0.716003 Cd\n0.892495 0.892495 0.892495 B\n0.405912 0.405912 0.405912 B\n0.637051 0.637051 0.637051 B\n0.152062 0.152062 0.152062 B\n0.790986 0.808097 0.081571 O\n0.081571 0.790986 0.808097 O\n0.808097 0.081571 0.790986 O\n0.588797 0.349052 0.277698 O\n0.277698 0.588797 0.349052 O\n0.349052 0.277698 0.588797 O\n0.518465 0.824191 0.574536 O\n0.574536 0.518465 0.824191 O\n0.824191 0.574536 0.518465 O\n0.053054 0.339317 0.061594 O\n0.061594 0.053054 0.339317 O\n0.339317 0.061594 0.053054 O\n",
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"formula_full": "Zn3 Cd3 B4 O12",
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{
"id": "mp-1518656",
"created_at": "2022-09-04T14:46:13.407011Z",
"structure_string": "Sr1 Ca1 Hf1 Ti1 O6\n1.0\n0.000000 -4.018533 -4.018533\n4.018533 0.000000 -4.018533\n4.018533 -4.018533 0.000000\nSr Ca Hf Ti O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Ti\n0.743874 0.256126 0.256126 O\n0.256126 0.743874 0.743874 O\n0.743874 0.256126 0.743874 O\n0.256126 0.743874 0.256126 O\n0.743874 0.743874 0.256126 O\n0.256126 0.256126 0.743874 O\n",
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"formula_full": "Sr1 Ca1 Hf1 Ti1 O6",
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{
"id": "mp-1221113",
"created_at": "2022-09-04T14:47:23.550480Z",
"structure_string": "Na2 Lu2 P4 H4 C2 O14\n1.0\n6.687110 0.000000 0.000000\n-1.737828 6.664766 0.000000\n-1.396625 -2.430784 8.258428\nNa Lu P H C O\n2 2 4 4 2 14\ndirect\n0.461007 0.692784 0.553671 Na\n0.538993 0.307216 0.446329 Na\n0.822108 0.632715 0.264892 Lu\n0.177892 0.367285 0.735108 Lu\n0.974840 0.192243 0.309311 P\n0.025160 0.807757 0.690689 P\n0.259993 0.504405 0.166375 P\n0.740007 0.495595 0.833625 P\n0.206566 0.137233 0.126910 H\n0.793434 0.862767 0.873090 H\n0.976551 0.191908 0.038006 H\n0.023449 0.808092 0.961994 H\n0.104038 0.238123 0.147682 C\n0.895962 0.761877 0.852318 C\n0.153016 0.656809 0.254370 O\n0.846984 0.343191 0.745630 O\n0.150529 0.274575 0.468101 O\n0.849471 0.725425 0.531899 O\n0.868180 0.955792 0.268305 O\n0.131820 0.044208 0.731695 O\n0.812855 0.317355 0.311777 O\n0.187145 0.682645 0.688223 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.268089 0.516101 0.994955 O\n0.731911 0.483899 0.005045 O\n0.481688 0.540544 0.275569 O\n0.518312 0.459456 0.724431 O\n",
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{
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"structure_string": "Ba1 Sr1 Ga1 Bi1 O6\n1.0\n-0.000000 -4.138598 -4.138598\n4.138598 -0.000000 -4.138598\n4.138598 -4.138598 0.000000\nBa Sr Ga Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Bi\n0.742758 0.257242 0.257242 O\n0.257242 0.742758 0.742758 O\n0.742758 0.257242 0.742758 O\n0.257242 0.742758 0.257242 O\n0.742758 0.742758 0.257242 O\n0.257242 0.257242 0.742758 O\n",
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{
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"structure_string": "Ba1 Li1 Al3 P2 H2 O14\n1.0\n5.488195 3.360782 -3.561949\n-5.488197 3.360791 3.561955\n0.274865 0.000007 7.532718\nBa Li Al P H O\n1 1 3 2 2 14\ndirect\n0.007154 0.992843 0.006554 Ba\n0.787949 0.212053 0.410548 Li\n0.003143 0.996858 0.507660 Al\n0.473900 0.982997 0.511349 Al\n0.017003 0.526100 0.511350 Al\n0.272178 0.727822 0.877744 P\n0.721958 0.278042 0.105930 P\n0.312511 0.687488 0.331278 H\n0.692114 0.307885 0.666946 H\n0.335812 0.664188 0.108407 O\n0.661466 0.338533 0.877127 O\n0.132365 0.867636 0.775295 O\n0.864860 0.135141 0.230336 O\n0.119708 0.510362 0.785240 O\n0.489638 0.880291 0.785239 O\n0.507625 0.122994 0.209733 O\n0.877005 0.492375 0.209732 O\n0.303601 0.696398 0.455879 O\n0.698580 0.301420 0.539999 O\n0.795583 0.967414 0.612841 O\n0.032587 0.204418 0.612841 O\n0.976562 0.792720 0.403093 O\n0.207280 0.023438 0.403092 O\n",
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{
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"structure_string": "K1 Hf1 Zr1 Bi1 O6\n1.0\n0.000000 -4.158009 -4.158009\n4.158009 0.000000 -4.158009\n4.158009 -4.158009 0.000000\nK Hf Zr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Bi\n0.751938 0.248062 0.248062 O\n0.248062 0.751938 0.751938 O\n0.751938 0.248062 0.751938 O\n0.248062 0.751938 0.248062 O\n0.751938 0.751938 0.248062 O\n0.248062 0.248062 0.751938 O\n",
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{
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{
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"structure_string": "Li8 Mn6 W2 O16\n1.0\n5.218914 -1.721361 2.632404\n5.219006 1.560158 -2.731201\n1.615955 7.055079 8.001566\nLi Mn W O\n8 6 2 16\ndirect\n0.499927 0.250074 0.750000 Li\n0.499925 0.750073 0.250000 Li\n0.499980 0.999950 0.000007 Li\n0.499986 0.499945 0.500002 Li\n0.000067 0.749928 0.750004 Li\n0.000076 0.249928 0.249996 Li\n0.000058 0.500013 0.999993 Li\n0.000057 0.000012 0.499998 Li\n0.998814 0.250920 0.750428 Mn\n0.500354 0.999647 0.500000 Mn\n0.499508 0.250758 0.249572 Mn\n0.998840 0.750898 0.250418 Mn\n0.500354 0.499651 0.999996 Mn\n0.499507 0.750748 0.749584 Mn\n0.000204 0.499795 0.500002 W\n0.000204 0.999795 0.000003 W\n0.260490 0.391062 0.130343 O\n0.260496 0.891028 0.630362 O\n0.739290 0.609161 0.869656 O\n0.739342 0.109132 0.369638 O\n0.216542 0.660604 0.886882 O\n0.216520 0.160625 0.386879 O\n0.774022 0.381828 0.607712 O\n0.774049 0.881809 0.107701 O\n0.773947 0.102497 0.887052 O\n0.773983 0.602479 0.387036 O\n0.784572 0.338977 0.112945 O\n0.784576 0.838957 0.612961 O\n0.225865 0.618285 0.392288 O\n0.225871 0.118272 0.892299 O\n0.226299 0.896560 0.113119 O\n0.226275 0.396588 0.613124 O\n",
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"elements": [
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],
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"density": 4.993353141839937,
"density_atomic": 0.09538423640585197,
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"volume_molar": 6.31355975255313,
"formula_full": "Li8 Mn6 W2 O16",
"formula_reduced": "Li4Mn3WO8",
"formula_anonymous": "AB3C4D8",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.577000Z",
"spacegroup": 166
},
{
"id": "mp-4693",
"created_at": "2022-09-04T14:46:42.592822Z",
"structure_string": "Rb4 Al4 F16\n1.0\n6.396938 0.000000 0.000000\n0.000000 7.369522 0.000000\n0.000000 0.000000 7.379430\nRb Al F\n4 4 16\ndirect\n0.519434 0.500000 0.000000 Rb\n0.480566 0.000000 0.500000 Rb\n0.483866 0.000000 0.000000 Rb\n0.516134 0.500000 0.500000 Rb\n0.000000 0.750000 0.250000 Al\n0.000000 0.250000 0.750000 Al\n0.000000 0.250000 0.250000 Al\n0.000000 0.750000 0.750000 Al\n0.722005 0.767489 0.252791 F\n0.722005 0.232511 0.747209 F\n0.277995 0.267489 0.247209 F\n0.277995 0.732511 0.752791 F\n0.277995 0.732511 0.247209 F\n0.277995 0.267489 0.752791 F\n0.722005 0.232511 0.252791 F\n0.722005 0.767489 0.747209 F\n0.007316 0.782957 0.500000 F\n0.007316 0.217043 0.500000 F\n0.992684 0.282957 0.000000 F\n0.992684 0.717043 0.000000 F\n0.974743 0.500000 0.716976 F\n0.974743 0.500000 0.283024 F\n0.025257 0.000000 0.783024 F\n0.025257 0.000000 0.216976 F\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Al-F-Rb",
"density": 3.597946553351526,
"density_atomic": 0.0689885414267424,
"volume": 347.8838587344992,
"volume_molar": 8.729189855962957,
"formula_full": "Rb4 Al4 F16",
"formula_reduced": "RbAlF4",
"formula_anonymous": "ABC4",
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"updated_at": "2021-11-28T01:37:46.998000Z",
"spacegroup": 59
},
{
"id": "mp-1208884",
"created_at": "2022-09-04T14:40:21.152906Z",
"structure_string": "Sm4 Be4 Si2 O14\n1.0\n7.443933 0.000000 0.000000\n0.000000 7.443933 0.000000\n0.000000 0.000000 4.860745\nSm Be Si O\n4 4 2 14\ndirect\n0.160331 0.339669 0.508578 Sm\n0.839669 0.660331 0.508578 Sm\n0.660331 0.160331 0.491422 Sm\n0.339669 0.839669 0.491422 Sm\n0.634915 0.865085 0.961188 Be\n0.365085 0.134915 0.961188 Be\n0.134915 0.634915 0.038812 Be\n0.865085 0.365085 0.038812 Be\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.000000 0.500000 0.178582 O\n0.500000 0.000000 0.821418 O\n0.640289 0.859711 0.287388 O\n0.359711 0.140289 0.287388 O\n0.140289 0.640289 0.712612 O\n0.859711 0.359711 0.712612 O\n0.077540 0.835464 0.194111 O\n0.922460 0.164536 0.194111 O\n0.164536 0.077540 0.805889 O\n0.422460 0.335464 0.805889 O\n0.835464 0.922460 0.805889 O\n0.577540 0.664536 0.805889 O\n0.335464 0.577540 0.194111 O\n0.664536 0.422460 0.194111 O\n",
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"elements": [
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],
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"density": 5.657428131937498,
"density_atomic": 0.08910529092431568,
"volume": 269.3442751944454,
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"formula_full": "Sm4 Be4 Si2 O14",
"formula_reduced": "Sm2Be2SiO7",
"formula_anonymous": "AB2C2D7",
"energy": -199.1282299,
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"updated_at": "2021-11-28T01:34:53.899000Z",
"spacegroup": 113
}
]
}