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{
"id": "mp-559395",
"created_at": "2022-09-04T14:45:54.102844Z",
"structure_string": "K4 Lu4 P8 O28\n1.0\n10.836854 0.000000 0.000000\n0.000000 7.635873 0.000000\n0.000000 2.496327 8.248342\nK Lu P O\n4 4 8 28\ndirect\n0.178163 0.819920 0.566491 K\n0.821837 0.180080 0.433509 K\n0.321837 0.819920 0.066491 K\n0.678163 0.180080 0.933509 K\n0.403463 0.232903 0.247904 Lu\n0.596537 0.767097 0.752096 Lu\n0.903463 0.767097 0.252096 Lu\n0.096537 0.232903 0.747904 Lu\n0.398581 0.131023 0.685457 P\n0.898581 0.868977 0.814543 P\n0.101419 0.131023 0.185457 P\n0.601419 0.868977 0.314543 P\n0.357989 0.444924 0.809841 P\n0.642011 0.555076 0.190159 P\n0.142011 0.444924 0.309841 P\n0.857989 0.555076 0.690159 P\n0.095752 0.139358 0.007910 O\n0.887336 0.663412 0.515634 O\n0.500655 0.009991 0.785868 O\n0.926584 0.662760 0.805141 O\n0.416073 0.635732 0.760126 O\n0.999345 0.009991 0.285868 O\n0.499345 0.990009 0.214132 O\n0.279442 0.455872 0.266142 O\n0.904248 0.860642 0.992090 O\n0.000655 0.990009 0.714132 O\n0.387336 0.336588 0.984366 O\n0.083927 0.635732 0.260126 O\n0.779442 0.544128 0.233858 O\n0.404248 0.139358 0.507910 O\n0.229457 0.072992 0.259754 O\n0.270543 0.072992 0.759754 O\n0.583927 0.364268 0.239874 O\n0.612664 0.663412 0.015634 O\n0.112664 0.336588 0.484366 O\n0.426584 0.337240 0.694859 O\n0.916073 0.364268 0.739874 O\n0.595752 0.860642 0.492090 O\n0.573416 0.662760 0.305141 O\n0.720558 0.544128 0.733858 O\n0.073416 0.337240 0.194859 O\n0.729457 0.927008 0.240246 O\n0.770543 0.927008 0.740246 O\n0.220558 0.455872 0.766142 O\n",
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},
{
"id": "mp-1233692",
"created_at": "2022-09-04T14:42:19.825922Z",
"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.843809 0.247456 1.607461\n0.149762 7.846283 1.607461\n0.311684 0.315590 10.498644\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.006817 0.472030 0.046485 Ba\n0.527969 0.993183 0.453516 Ba\n0.096273 0.903727 0.750000 Mg\n0.986714 0.989825 0.482083 Mo\n0.010174 0.013286 0.017917 Mo\n0.445517 0.554484 0.250000 Mo\n0.547572 0.452429 0.750000 Mo\n0.798811 0.721950 0.282188 P\n0.278051 0.201190 0.217813 P\n0.199735 0.271069 0.726602 P\n0.728931 0.800265 0.773399 P\n0.727929 0.363499 0.438776 P\n0.636501 0.272072 0.061224 P\n0.255851 0.628559 0.557957 P\n0.371441 0.744150 0.942043 P\n0.926834 0.762115 0.146604 O\n0.237885 0.073167 0.353395 O\n0.073899 0.257627 0.862610 O\n0.742372 0.926101 0.637390 O\n0.610000 0.741103 0.269187 O\n0.258896 0.390000 0.230814 O\n0.387595 0.266845 0.732905 O\n0.733155 0.612405 0.767095 O\n0.823557 0.819376 0.383002 O\n0.180625 0.176442 0.116997 O\n0.170547 0.134278 0.653630 O\n0.865722 0.829453 0.846369 O\n0.840738 0.515388 0.329742 O\n0.484612 0.159262 0.170259 O\n0.357709 0.731835 0.089746 O\n0.268165 0.642292 0.410254 O\n0.618083 0.275068 0.920536 O\n0.724931 0.381918 0.579464 O\n0.366675 0.573571 0.899102 O\n0.426429 0.633324 0.600897 O\n0.628575 0.450872 0.096226 O\n0.152977 0.460743 0.641849 O\n0.215913 0.858619 0.900155 O\n0.141381 0.784087 0.599845 O\n0.799894 0.177172 0.097132 O\n0.822827 0.200106 0.402867 O\n0.539257 0.847023 0.858151 O\n0.549128 0.371425 0.403773 O\n",
"nsites": 43,
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],
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"volume": 638.0369527454637,
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"formula_full": "Ba2 Mg1 Mo4 P8 O28",
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{
"id": "mp-1273926",
"created_at": "2022-09-04T14:46:56.889641Z",
"structure_string": "Sr4 La4 Ti4 Mn4 O24\n1.0\n-2.764409 1.593661 4.458216\n11.688981 -6.648244 9.404720\n2.782596 4.766156 0.016368\nSr La Ti Mn O\n4 4 4 4 24\ndirect\n0.501610 0.624512 0.004297 Sr\n0.992949 0.875434 0.502258 Sr\n0.497608 0.125022 0.004423 Sr\n0.997006 0.375211 0.506753 Sr\n0.488132 0.873173 0.996768 La\n0.996545 0.123141 0.492923 La\n0.494735 0.373491 0.997702 La\n0.003755 0.623129 0.502752 La\n0.994938 0.999410 0.997221 Ti\n0.496244 0.249097 0.502090 Ti\n0.997006 0.498877 0.005623 Ti\n0.497141 0.749482 0.499599 Ti\n0.999642 0.749636 0.001282 Mn\n0.498517 0.000120 0.499789 Mn\n0.998572 0.249833 0.001374 Mn\n0.499699 0.499874 0.503223 Mn\n0.283851 0.739435 0.212638 O\n0.763231 0.985102 0.731782 O\n0.265603 0.234259 0.231550 O\n0.768799 0.486405 0.730806 O\n0.005648 0.883204 0.050222 O\n0.503470 0.133375 0.554454 O\n0.004419 0.383142 0.054526 O\n0.492809 0.633333 0.548715 O\n0.217873 0.763284 0.718373 O\n0.735197 0.015893 0.235632 O\n0.232098 0.265887 0.735314 O\n0.731011 0.514509 0.234821 O\n0.005446 0.617522 0.931499 O\n0.508178 0.867508 0.427829 O\n0.003384 0.117448 0.921966 O\n0.503740 0.367239 0.425381 O\n0.793676 0.732931 0.288501 O\n0.275155 0.982635 0.769461 O\n0.778688 0.232391 0.274966 O\n0.280809 0.483235 0.777818 O\n0.713367 0.766368 0.790692 O\n0.229001 0.018798 0.273588 O\n0.725340 0.269324 0.779557 O\n0.225119 0.517331 0.281826 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Sr4 La4 Ti4 Mn4 O24",
"formula_reduced": "SrLaTiMnO6",
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{
"id": "mp-1204550",
"created_at": "2022-09-04T14:44:21.218974Z",
"structure_string": "Ta12 N20\n1.0\n5.660622 0.000000 0.000000\n0.000000 6.066921 0.000000\n0.000000 0.000000 9.423533\nTa N\n12 20\ndirect\n0.502895 0.498534 0.320973 Ta\n0.997105 0.001466 0.820973 Ta\n0.497105 0.998534 0.679027 Ta\n0.002895 0.501466 0.179027 Ta\n0.497105 0.501466 0.679027 Ta\n0.002895 0.998534 0.179027 Ta\n0.502895 0.001466 0.320973 Ta\n0.997105 0.498534 0.820973 Ta\n0.074976 0.750000 0.499867 Ta\n0.425024 0.750000 0.999867 Ta\n0.925024 0.250000 0.500133 Ta\n0.574976 0.250000 0.000133 Ta\n0.850966 0.972747 0.611171 N\n0.649034 0.527253 0.111171 N\n0.149034 0.472747 0.388829 N\n0.350966 0.027253 0.888829 N\n0.149034 0.027253 0.388829 N\n0.350966 0.472747 0.888829 N\n0.850966 0.527253 0.611171 N\n0.649034 0.972747 0.111171 N\n0.209363 0.750000 0.707995 N\n0.290637 0.750000 0.207995 N\n0.790637 0.250000 0.292005 N\n0.709363 0.250000 0.792005 N\n0.454536 0.750000 0.500874 N\n0.045464 0.750000 0.000874 N\n0.545464 0.250000 0.499126 N\n0.954536 0.250000 0.999126 N\n0.800849 0.750000 0.317985 N\n0.699151 0.750000 0.817985 N\n0.199151 0.250000 0.682015 N\n0.300849 0.250000 0.182015 N\n",
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"elements": [
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],
"chemical_system": "N-Ta",
"density": 12.578714527879947,
"density_atomic": 0.09887892309760854,
"volume": 323.6281201041311,
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"formula_full": "Ta12 N20",
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"spacegroup": 62
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{
"id": "mp-1204302",
"created_at": "2022-09-04T14:39:13.291450Z",
"structure_string": "K16 Xe4 O60\n1.0\n8.791005 0.000000 0.000000\n0.000000 11.754295 0.000000\n0.000000 0.000000 15.908434\nK Xe O\n16 4 60\ndirect\n0.372866 0.510553 0.652485 K\n0.627134 0.489447 0.152485 K\n0.372866 0.989447 0.152485 K\n0.627134 0.010553 0.652485 K\n0.140320 0.712662 0.040246 K\n0.859680 0.287338 0.540246 K\n0.140320 0.787338 0.540246 K\n0.859680 0.212662 0.040246 K\n0.634471 0.717032 0.962818 K\n0.365529 0.282968 0.462818 K\n0.634471 0.782968 0.462818 K\n0.365529 0.217032 0.962818 K\n0.100020 0.457015 0.844341 K\n0.899980 0.542985 0.344341 K\n0.100020 0.042985 0.344341 K\n0.899980 0.957015 0.844341 K\n0.750006 0.525335 0.729560 Xe\n0.249994 0.474665 0.229560 Xe\n0.750006 0.974665 0.229560 Xe\n0.249994 0.025335 0.729560 Xe\n0.538313 0.741843 0.790446 O\n0.461687 0.258157 0.290446 O\n0.538313 0.758157 0.290446 O\n0.461687 0.241843 0.790446 O\n0.922285 0.263286 0.752337 O\n0.077715 0.736714 0.252337 O\n0.922285 0.236714 0.252337 O\n0.077715 0.763286 0.752337 O\n0.981781 0.599517 0.572488 O\n0.018219 0.400483 0.072488 O\n0.981781 0.900483 0.072488 O\n0.018219 0.099517 0.572488 O\n0.916424 0.633840 0.907091 O\n0.083576 0.366160 0.407091 O\n0.916424 0.866160 0.407091 O\n0.083576 0.133840 0.907091 O\n0.564270 0.327748 0.608099 O\n0.435730 0.672252 0.108099 O\n0.564270 0.172252 0.108099 O\n0.435730 0.827748 0.608099 O\n0.632392 0.369247 0.912363 O\n0.367608 0.630753 0.412363 O\n0.632392 0.130753 0.412363 O\n0.367608 0.869247 0.912363 O\n0.381831 0.332446 0.789312 O\n0.618169 0.667554 0.289312 O\n0.381831 0.167554 0.289312 O\n0.618169 0.832446 0.789312 O\n0.143812 0.668115 0.744601 O\n0.856188 0.331885 0.244601 O\n0.143812 0.831885 0.244601 O\n0.856188 0.168115 0.744601 O\n0.094828 0.431841 0.618914 O\n0.905172 0.568159 0.118914 O\n0.094828 0.068159 0.118914 O\n0.905172 0.931841 0.618914 O\n0.312998 0.576117 0.474299 O\n0.687002 0.423883 0.974299 O\n0.312998 0.923883 0.974299 O\n0.687002 0.076117 0.474299 O\n0.923675 0.745292 0.901162 O\n0.076325 0.254708 0.401162 O\n0.923675 0.754708 0.401162 O\n0.076325 0.245292 0.901162 O\n0.982714 0.509739 0.055850 O\n0.017286 0.490261 0.555850 O\n0.982714 0.990261 0.555850 O\n0.017286 0.009739 0.055850 O\n0.618372 0.037143 0.968532 O\n0.381628 0.962857 0.468532 O\n0.618372 0.462857 0.468532 O\n0.381628 0.537143 0.968532 O\n0.457958 0.782679 0.100118 O\n0.542042 0.217321 0.600118 O\n0.457958 0.717321 0.600118 O\n0.542042 0.282679 0.100118 O\n0.372950 0.587360 0.895939 O\n0.627050 0.412640 0.395939 O\n0.372950 0.912640 0.395939 O\n0.627050 0.087360 0.895939 O\n",
"nsites": 80,
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"elements": [
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"Xe",
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],
"chemical_system": "K-O-Xe",
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"density_atomic": 0.048666200754903806,
"volume": 1643.851353897579,
"volume_molar": 12.374380302109742,
"formula_full": "K16 Xe4 O60",
"formula_reduced": "K4XeO15",
"formula_anonymous": "AB4C15",
"energy": -343.65769995999995,
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"updated_at": "2021-11-28T01:34:24.195000Z",
"spacegroup": 29
},
{
"id": "mp-680015",
"created_at": "2022-09-04T14:40:31.123172Z",
"structure_string": "Re12 Se28 Br28\n1.0\n4.936559 -8.550372 0.000000\n4.936559 8.550372 0.000000\n0.000000 0.000000 24.651279\nRe Se Br\n12 28 28\ndirect\n0.853171 0.028346 0.421307 Re\n0.636719 0.479376 0.659393 Re\n0.479376 0.636719 0.159393 Re\n0.146829 0.175175 0.921307 Re\n0.971654 0.824825 0.421307 Re\n0.157343 0.520624 0.159393 Re\n0.175175 0.146829 0.421307 Re\n0.824825 0.971654 0.921307 Re\n0.028346 0.853171 0.921307 Re\n0.520624 0.157343 0.659393 Re\n0.363281 0.842657 0.159393 Re\n0.842657 0.363281 0.659393 Re\n0.000000 0.000000 0.998480 Se\n0.457392 0.297585 0.732009 Se\n0.000000 0.000000 0.498480 Se\n0.937316 0.659179 0.646413 Se\n0.340821 0.278137 0.646413 Se\n0.666667 0.333333 0.581757 Se\n0.278137 0.340821 0.146413 Se\n0.542608 0.840193 0.232009 Se\n0.159807 0.702415 0.232009 Se\n0.208381 0.034038 0.848364 Se\n0.702415 0.159807 0.732009 Se\n0.052309 0.325321 0.433702 Se\n0.726988 0.674679 0.933702 Se\n0.062684 0.721863 0.146413 Se\n0.273012 0.947691 0.433702 Se\n0.965962 0.174343 0.848364 Se\n0.840193 0.542608 0.732009 Se\n0.333333 0.666667 0.081757 Se\n0.297585 0.457392 0.232009 Se\n0.325321 0.052309 0.933702 Se\n0.947691 0.273012 0.933702 Se\n0.034038 0.208381 0.348364 Se\n0.174343 0.965962 0.348364 Se\n0.674679 0.726988 0.433702 Se\n0.825657 0.791619 0.848364 Se\n0.791619 0.825657 0.348364 Se\n0.659179 0.937316 0.146413 Se\n0.721863 0.062684 0.646413 Se\n0.575260 0.913610 0.867387 Br\n0.913610 0.575260 0.367387 Br\n0.090130 0.420925 0.716145 Br\n0.420925 0.090130 0.216145 Br\n0.355669 0.316129 0.499987 Br\n0.352354 0.965933 0.583259 Br\n0.909870 0.330795 0.216145 Br\n0.330795 0.909870 0.716145 Br\n0.086390 0.661649 0.867387 Br\n0.000000 0.000000 0.759212 Br\n0.666667 0.333333 0.821453 Br\n0.613578 0.647646 0.583259 Br\n0.333333 0.666667 0.321453 Br\n0.000000 0.000000 0.259212 Br\n0.669205 0.579075 0.216145 Br\n0.316129 0.355669 0.999987 Br\n0.039540 0.683871 0.999987 Br\n0.579075 0.669205 0.716145 Br\n0.644331 0.960460 0.999987 Br\n0.647646 0.613578 0.083259 Br\n0.960460 0.644331 0.499987 Br\n0.386422 0.034067 0.083259 Br\n0.034067 0.386422 0.583259 Br\n0.965933 0.352354 0.083259 Br\n0.661649 0.086390 0.367387 Br\n0.338351 0.424740 0.867387 Br\n0.424740 0.338351 0.367387 Br\n0.683871 0.039540 0.499987 Br\n",
"nsites": 68,
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"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Re-Se",
"density": 5.332375304396608,
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"volume": 2081.03217308818,
"volume_molar": 18.42980687121427,
"formula_full": "Re12 Se28 Br28",
"formula_reduced": "Re3(SeBr)7",
"formula_anonymous": "A3B7C7",
"energy": -343.65933278,
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"updated_at": "2021-11-28T01:34:52.904000Z",
"spacegroup": 159
},
{
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