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{
"id": "mp-1201099",
"created_at": "2022-09-04T14:46:19.559530Z",
"structure_string": "Sb8 Te12 H8 C4 N8 Cl72\n1.0\n13.221406 0.000000 0.000000\n0.000000 16.001700 0.000000\n0.000000 5.129314 15.426937\nSb Te H C N Cl\n8 12 8 4 8 72\ndirect\n0.421312 0.910058 0.362959 Sb\n0.921312 0.089942 0.137041 Sb\n0.578688 0.089942 0.637041 Sb\n0.078688 0.910058 0.862959 Sb\n0.712004 0.575257 0.426394 Sb\n0.212004 0.424743 0.073606 Sb\n0.287996 0.424743 0.573606 Sb\n0.787996 0.575257 0.926394 Sb\n0.596014 0.697186 0.107196 Te\n0.096014 0.302814 0.392804 Te\n0.403986 0.302814 0.892804 Te\n0.903986 0.697186 0.607196 Te\n0.407717 0.744355 0.249596 Te\n0.907717 0.255645 0.250404 Te\n0.592283 0.255645 0.750404 Te\n0.092283 0.744355 0.749596 Te\n0.610779 0.863696 0.219056 Te\n0.110779 0.136304 0.280944 Te\n0.389221 0.136304 0.780944 Te\n0.889221 0.863696 0.719056 Te\n0.077535 0.676495 0.160996 H\n0.577535 0.323505 0.339004 H\n0.922465 0.323505 0.839004 H\n0.422465 0.676495 0.660996 H\n0.986991 0.617862 0.243075 H\n0.486991 0.382138 0.256925 H\n0.013009 0.382138 0.756925 H\n0.513009 0.617862 0.743075 H\n0.050277 0.664515 0.227099 C\n0.550277 0.335485 0.272901 C\n0.949723 0.335485 0.772901 C\n0.449723 0.664515 0.727099 C\n0.542772 0.763410 0.184306 N\n0.042772 0.236590 0.315694 N\n0.457228 0.236590 0.815694 N\n0.957228 0.763410 0.684306 N\n0.475422 0.844361 0.278583 N\n0.975422 0.155639 0.221417 N\n0.524578 0.155639 0.721417 N\n0.024578 0.844361 0.778583 N\n0.518091 0.781351 0.978785 Cl\n0.018091 0.218649 0.521215 Cl\n0.481909 0.218649 0.021215 Cl\n0.981909 0.781351 0.478785 Cl\n0.735503 0.805520 0.090850 Cl\n0.235503 0.194480 0.409150 Cl\n0.264497 0.194480 0.909150 Cl\n0.764497 0.805520 0.590850 Cl\n0.433197 0.613554 0.159221 Cl\n0.933197 0.386446 0.340779 Cl\n0.566803 0.386446 0.840779 Cl\n0.066803 0.613554 0.659221 Cl\n0.307184 0.827424 0.133616 Cl\n0.807184 0.172576 0.366384 Cl\n0.692816 0.172576 0.866384 Cl\n0.192816 0.827424 0.633616 Cl\n0.564353 0.982097 0.097156 Cl\n0.064353 0.017903 0.402844 Cl\n0.435647 0.017903 0.902844 Cl\n0.935647 0.982097 0.597156 Cl\n0.487662 0.797467 0.483989 Cl\n0.987662 0.202533 0.016011 Cl\n0.512338 0.202533 0.516011 Cl\n0.012338 0.797467 0.983989 Cl\n0.270554 0.821552 0.364357 Cl\n0.770554 0.178448 0.135643 Cl\n0.729446 0.178448 0.635643 Cl\n0.229446 0.821552 0.864357 Cl\n0.354712 0.026534 0.242272 Cl\n0.854712 0.973466 0.257728 Cl\n0.645288 0.973466 0.757728 Cl\n0.145288 0.026534 0.742272 Cl\n0.590130 0.978671 0.331490 Cl\n0.090130 0.021329 0.168510 Cl\n0.409870 0.021329 0.668510 Cl\n0.909870 0.978671 0.831490 Cl\n0.361360 0.986642 0.456177 Cl\n0.861360 0.013358 0.043823 Cl\n0.638640 0.013358 0.543823 Cl\n0.138640 0.986642 0.956177 Cl\n0.676062 0.575202 0.571452 Cl\n0.176062 0.424798 0.928548 Cl\n0.323938 0.424798 0.428548 Cl\n0.823938 0.575202 0.071452 Cl\n0.889805 0.566421 0.458997 Cl\n0.389805 0.433579 0.041003 Cl\n0.110195 0.433579 0.541003 Cl\n0.610195 0.566421 0.958997 Cl\n0.726016 0.736932 0.380937 Cl\n0.226016 0.263068 0.119063 Cl\n0.273984 0.263068 0.619063 Cl\n0.773984 0.736932 0.880937 Cl\n0.747342 0.583527 0.277071 Cl\n0.247342 0.416473 0.222929 Cl\n0.252658 0.416473 0.722929 Cl\n0.752658 0.583527 0.777071 Cl\n0.531854 0.591163 0.391910 Cl\n0.031854 0.408837 0.108090 Cl\n0.468146 0.408837 0.608090 Cl\n0.968146 0.591163 0.891910 Cl\n0.697959 0.419428 0.467803 Cl\n0.197959 0.580572 0.032197 Cl\n0.302041 0.580572 0.532197 Cl\n0.802041 0.419428 0.967803 Cl\n0.151537 0.615989 0.298970 Cl\n0.651537 0.384011 0.201030 Cl\n0.848463 0.384011 0.701030 Cl\n0.348463 0.615989 0.798970 Cl\n0.008812 0.765378 0.238402 Cl\n0.508812 0.234622 0.261598 Cl\n0.991188 0.234622 0.761598 Cl\n0.491188 0.765378 0.738402 Cl\n",
"nsites": 112,
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"elements": [
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"Te",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Sb-Te",
"density": 2.658885761256347,
"density_atomic": 0.03431583342783752,
"volume": 3263.799500470355,
"volume_molar": 17.549160718080504,
"formula_full": "Sb8 Te12 H8 C4 N8 Cl72",
"formula_reduced": "Sb2Te3H2C(NCl9)2",
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"energy": -428.79854471,
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"updated_at": "2021-11-28T01:37:26.656000Z",
"spacegroup": 14
},
{
"id": "mp-1234391",
"created_at": "2022-09-04T14:46:22.514068Z",
"structure_string": "Mg1 V3 Co1 Sn2 P6 O24\n1.0\n9.175448 0.414712 0.201788\n4.201210 -7.341919 -0.003904\n4.274726 -2.420797 -7.040742\nMg V Co Sn P O\n1 3 1 2 6 24\ndirect\n0.653066 0.172034 0.427828 Mg\n0.061277 0.628473 0.664243 V\n0.442047 0.844403 0.853427 V\n0.949191 0.354612 0.340555 V\n0.524453 0.163671 0.139856 Co\n0.946272 0.012221 0.008421 Sn\n0.470401 0.634106 0.489555 Sn\n0.255723 0.246614 0.540088 P\n0.242552 0.958823 0.253585 P\n0.250692 0.539077 0.958696 P\n0.758143 0.455912 0.031601 P\n0.759026 0.026380 0.742868 P\n0.758687 0.740558 0.473424 P\n0.075669 0.121565 0.279124 O\n0.079647 0.508689 0.104646 O\n0.107182 0.284611 0.482186 O\n0.278739 0.058760 0.707312 O\n0.431852 0.246804 0.377790 O\n0.214725 0.411991 0.605391 O\n0.301928 0.958345 0.056300 O\n0.207316 0.766706 0.408237 O\n0.613951 0.638190 0.987227 O\n0.228553 0.623340 0.755796 O\n0.736579 0.285036 0.023930 O\n0.611578 0.007322 0.715148 O\n0.392532 0.960981 0.295149 O\n0.281131 0.693297 0.976300 O\n0.753636 0.388605 0.239930 O\n0.406088 0.362213 0.959800 O\n0.782727 0.215370 0.578374 O\n0.719474 0.027983 0.938504 O\n0.792330 0.615578 0.370380 O\n0.572828 0.750380 0.617023 O\n0.758373 0.949955 0.326693 O\n0.894657 0.661559 0.566735 O\n0.939885 0.473149 0.904496 O\n0.925662 0.861136 0.713445 O\n",
"nsites": 37,
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],
"chemical_system": "Co-Mg-O-P-Sn-V",
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"density_atomic": 0.07539379280872113,
"volume": 490.7565811667197,
"volume_molar": 7.9875816504928405,
"formula_full": "Mg1 V3 Co1 Sn2 P6 O24",
"formula_reduced": "MgV3CoSn2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -289.02055584,
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"updated_at": "2021-11-28T01:37:33.127000Z",
"spacegroup": 1
},
{
"id": "mp-653840",
"created_at": "2022-09-04T14:46:21.180097Z",
"structure_string": "K4 Cu28 Te4 S20 Cl4 O96\n1.0\n9.947125 0.000000 0.000000\n0.000000 9.947125 0.000000\n0.000000 0.000000 20.798781\nK Cu Te S Cl O\n4 28 4 20 4 96\ndirect\n0.500000 0.500000 0.750000 K\n0.500000 0.500000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.000000 0.000000 0.250000 K\n0.766265 0.476097 0.104914 Cu\n0.000000 0.500000 0.800792 Cu\n0.476097 0.233735 0.895086 Cu\n0.250000 0.750000 0.000000 Cu\n0.523903 0.766265 0.895086 Cu\n0.000000 0.500000 0.300792 Cu\n0.500000 0.000000 0.699208 Cu\n0.233735 0.523903 0.104914 Cu\n0.750000 0.250000 0.500000 Cu\n0.476097 0.766265 0.395086 Cu\n0.250000 0.250000 0.500000 Cu\n0.023903 0.266265 0.104914 Cu\n0.266265 0.023903 0.395086 Cu\n0.233735 0.476097 0.604914 Cu\n0.750000 0.750000 0.000000 Cu\n0.733735 0.976097 0.395086 Cu\n0.250000 0.750000 0.500000 Cu\n0.523903 0.233735 0.395086 Cu\n0.023903 0.733735 0.604914 Cu\n0.750000 0.250000 0.000000 Cu\n0.266265 0.976097 0.895086 Cu\n0.500000 0.000000 0.199208 Cu\n0.750000 0.750000 0.500000 Cu\n0.250000 0.250000 0.000000 Cu\n0.976097 0.733735 0.104914 Cu\n0.976097 0.266265 0.604914 Cu\n0.766265 0.523903 0.604914 Cu\n0.733735 0.023903 0.895086 Cu\n0.000000 0.500000 0.002423 Te\n0.000000 0.500000 0.502423 Te\n0.500000 0.000000 0.997577 Te\n0.500000 0.000000 0.497577 Te\n0.817251 0.256608 0.352736 S\n0.682749 0.243392 0.647264 S\n0.243392 0.317251 0.352736 S\n0.743392 0.817251 0.647264 S\n0.756608 0.317251 0.852736 S\n0.756608 0.682749 0.352736 S\n0.256608 0.817251 0.147264 S\n0.500000 0.500000 0.000000 S\n0.243392 0.682749 0.852736 S\n0.317251 0.756608 0.647264 S\n0.500000 0.500000 0.500000 S\n0.743392 0.182749 0.147264 S\n0.182749 0.256608 0.852736 S\n0.256608 0.182749 0.647264 S\n0.000000 0.000000 0.000000 S\n0.682749 0.756608 0.147264 S\n0.000000 0.000000 0.500000 S\n0.182749 0.743392 0.352736 S\n0.817251 0.743392 0.852736 S\n0.317251 0.243392 0.147264 S\n0.500000 0.000000 0.822565 Cl\n0.500000 0.000000 0.322565 Cl\n0.000000 0.500000 0.177435 Cl\n0.000000 0.500000 0.677435 Cl\n0.853170 0.295265 0.420561 O\n0.665110 0.608223 0.156186 O\n0.334890 0.391777 0.156186 O\n0.595103 0.421011 0.040436 O\n0.413188 0.820122 0.692335 O\n0.295265 0.146830 0.579439 O\n0.176838 0.203249 0.162133 O\n0.586812 0.820122 0.192335 O\n0.676838 0.296751 0.337867 O\n0.353170 0.204735 0.079439 O\n0.165110 0.891777 0.343814 O\n0.095103 0.921011 0.959564 O\n0.834890 0.891777 0.843814 O\n0.704735 0.146830 0.079439 O\n0.176838 0.796751 0.662133 O\n0.179878 0.586812 0.807665 O\n0.704735 0.853170 0.579439 O\n0.823162 0.796751 0.162133 O\n0.859106 0.614943 0.049409 O\n0.904897 0.078989 0.959564 O\n0.359106 0.114943 0.950591 O\n0.296751 0.676838 0.162133 O\n0.140894 0.614943 0.549409 O\n0.646830 0.204735 0.579439 O\n0.614943 0.140894 0.950591 O\n0.086812 0.679878 0.307665 O\n0.404897 0.421011 0.540436 O\n0.891777 0.165110 0.156186 O\n0.320122 0.086812 0.692335 O\n0.165110 0.108223 0.843814 O\n0.391777 0.665110 0.843814 O\n0.703249 0.676838 0.662133 O\n0.795265 0.353170 0.920561 O\n0.078989 0.904897 0.540436 O\n0.334890 0.608223 0.656186 O\n0.204735 0.646830 0.920561 O\n0.820122 0.413188 0.807665 O\n0.086812 0.320122 0.807665 O\n0.796751 0.823162 0.337867 O\n0.108223 0.834890 0.156186 O\n0.820122 0.586812 0.307665 O\n0.204735 0.353170 0.420561 O\n0.885057 0.359106 0.049409 O\n0.323162 0.296751 0.837867 O\n0.796751 0.176838 0.837867 O\n0.114943 0.640894 0.049409 O\n0.679878 0.086812 0.192335 O\n0.586812 0.179878 0.692335 O\n0.295265 0.853170 0.079439 O\n0.614943 0.859106 0.450591 O\n0.795265 0.646830 0.420561 O\n0.404897 0.578989 0.040436 O\n0.359106 0.885057 0.450591 O\n0.646830 0.795265 0.079439 O\n0.108223 0.165110 0.656186 O\n0.385057 0.140894 0.450591 O\n0.679878 0.913188 0.692335 O\n0.146830 0.704735 0.420561 O\n0.179878 0.413188 0.307665 O\n0.146830 0.295265 0.920561 O\n0.608223 0.334890 0.843814 O\n0.859106 0.385057 0.549409 O\n0.114943 0.359106 0.549409 O\n0.385057 0.859106 0.950591 O\n0.640894 0.114943 0.450591 O\n0.608223 0.665110 0.343814 O\n0.140894 0.385057 0.049409 O\n0.203249 0.823162 0.837867 O\n0.904897 0.921011 0.459564 O\n0.203249 0.176838 0.337867 O\n0.323162 0.703249 0.337867 O\n0.391777 0.334890 0.343814 O\n0.578989 0.595103 0.959564 O\n0.595103 0.578989 0.540436 O\n0.834890 0.108223 0.343814 O\n0.421011 0.404897 0.959564 O\n0.823162 0.203249 0.662133 O\n0.640894 0.885057 0.950591 O\n0.913188 0.679878 0.807665 O\n0.891777 0.834890 0.656186 O\n0.578989 0.404897 0.459564 O\n0.353170 0.795265 0.579439 O\n0.421011 0.595103 0.459564 O\n0.913188 0.320122 0.307665 O\n0.676838 0.703249 0.837867 O\n0.703249 0.323162 0.162133 O\n0.921011 0.904897 0.040436 O\n0.921011 0.095103 0.540436 O\n0.413188 0.179878 0.192335 O\n0.296751 0.323162 0.662133 O\n0.853170 0.704735 0.920561 O\n0.665110 0.391777 0.656186 O\n0.320122 0.913188 0.192335 O\n0.885057 0.640894 0.549409 O\n0.095103 0.078989 0.459564 O\n0.078989 0.095103 0.040436 O\n",
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],
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"volume": 2057.9415376094616,
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"formula_full": "K4 Cu28 Te4 S20 Cl4 O96",
"formula_reduced": "KCu7TeS5ClO24",
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"updated_at": "2021-11-28T01:37:26.343000Z",
"spacegroup": 130
},
{
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"created_at": "2022-09-04T14:46:16.167439Z",
"structure_string": "Al1 H36 C12 S6 I3 O6\n1.0\n8.900292 -5.462100 0.000000\n8.900292 5.462100 0.000000\n5.548207 0.000000 8.846872\nAl H C S I O\n1 36 12 6 3 6\ndirect\n0.000000 0.000000 0.000000 Al\n0.030551 0.666214 0.828485 H\n0.828485 0.030551 0.666214 H\n0.666214 0.828485 0.030551 H\n0.969449 0.333786 0.171515 H\n0.171515 0.969449 0.333786 H\n0.333786 0.171515 0.969449 H\n0.225759 0.555294 0.768672 H\n0.768672 0.225759 0.555294 H\n0.555294 0.768672 0.225759 H\n0.774241 0.444706 0.231328 H\n0.231328 0.774241 0.444706 H\n0.444706 0.231328 0.774241 H\n0.126677 0.529104 0.968905 H\n0.968905 0.126677 0.529104 H\n0.529104 0.968905 0.126677 H\n0.002109 0.656927 0.452969 H\n0.873323 0.470896 0.031095 H\n0.470896 0.031095 0.873323 H\n0.343073 0.547031 0.997891 H\n0.997891 0.343073 0.547031 H\n0.547031 0.997891 0.343073 H\n0.656927 0.452969 0.002109 H\n0.296960 0.115158 0.576895 H\n0.115158 0.576895 0.296960 H\n0.576895 0.296960 0.115158 H\n0.703040 0.884842 0.423105 H\n0.884842 0.423105 0.703040 H\n0.423105 0.703040 0.884842 H\n0.422240 0.202147 0.556292 H\n0.202147 0.556292 0.422240 H\n0.556292 0.422240 0.202147 H\n0.577760 0.797853 0.443708 H\n0.797853 0.443708 0.577760 H\n0.443708 0.577760 0.797853 H\n0.452969 0.002109 0.656927 H\n0.031095 0.873323 0.470896 H\n0.370035 0.632028 0.886859 C\n0.886859 0.370035 0.632028 C\n0.632028 0.886859 0.370035 C\n0.629965 0.367972 0.113141 C\n0.389774 0.145716 0.861933 C\n0.145716 0.861933 0.389774 C\n0.861933 0.389774 0.145716 C\n0.610226 0.854284 0.138067 C\n0.367972 0.113141 0.629965 C\n0.138067 0.610226 0.854284 C\n0.113141 0.629965 0.367972 C\n0.854284 0.138067 0.610226 C\n0.248037 0.159867 0.800931 S\n0.751963 0.840133 0.199069 S\n0.800931 0.248037 0.159867 S\n0.159867 0.800931 0.248037 S\n0.840133 0.199069 0.751963 S\n0.199069 0.751963 0.840133 S\n0.248789 0.248789 0.248789 I\n0.500000 0.500000 0.500000 I\n0.751211 0.751211 0.751211 I\n0.087419 0.800720 0.982880 O\n0.982880 0.087419 0.800720 O\n0.199280 0.017120 0.912581 O\n0.912581 0.199280 0.017120 O\n0.017120 0.912581 0.199280 O\n0.800720 0.982880 0.087419 O\n",
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"volume": 860.168712351098,
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"formula_full": "Al1 H36 C12 S6 I3 O6",
"formula_reduced": "AlH36C12S6(IO2)3",
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"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.925383 0.000000 0.000000\n-0.732844 6.690161 0.000000\n-1.796039 -1.921005 8.644551\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.940418 0.296716 0.679747 Si\n0.059582 0.703284 0.320253 Si\n0.489495 0.898872 0.746085 H\n0.843561 0.488483 0.719886 H\n0.754113 0.848897 0.859680 H\n0.827202 0.155858 0.529780 H\n0.512071 0.220989 0.933367 H\n0.245887 0.151103 0.140320 H\n0.217884 0.817125 0.951008 H\n0.487929 0.779011 0.066633 H\n0.236422 0.589483 0.027038 H\n0.782116 0.182875 0.048992 H\n0.270184 0.143592 0.340955 H\n0.156439 0.511517 0.280114 H\n0.729816 0.856408 0.659045 H\n0.510505 0.101128 0.253915 H\n0.763578 0.410517 0.972962 H\n0.172798 0.844142 0.470220 H\n0.319513 0.076840 0.233782 C\n0.680487 0.923160 0.766218 C\n0.702629 0.245609 0.950284 C\n0.297371 0.754391 0.049716 C\n0.240034 0.856122 0.192346 N\n0.759966 0.143878 0.807654 N\n0.270580 0.407106 0.643177 Cl\n0.729420 0.592894 0.356823 Cl\n0.020195 0.180589 0.828534 O\n0.979805 0.819411 0.171466 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Si",
"density": 1.2175179037928017,
"density_atomic": 0.08170762632693233,
"volume": 342.68527013580234,
"volume_molar": 7.370353332630092,
"formula_full": "Si2 H16 C4 N2 Cl2 O2",
"formula_reduced": "SiH8C2NClO",
"formula_anonymous": "ABCDE2F8",
"energy": -144.08004702000002,
"energy_per_atom": -5.145715965000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.75604702,
"band_gap": 5.0286,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.130000Z",
"spacegroup": 2
},
{
"id": "mp-24705",
"created_at": "2022-09-04T14:46:23.688624Z",
"structure_string": "Sr1 Ca1 B5 H2 Cl1 O10\n1.0\n6.424534 0.000000 0.000000\n3.201779 5.748892 0.000000\n3.203970 0.277179 5.911411\nSr Ca B H Cl O\n1 1 5 2 1 10\ndirect\n0.675526 0.376564 0.292742 Sr\n0.564605 0.831712 0.744706 Ca\n0.267375 0.389847 0.168104 B\n0.029225 0.354882 0.619671 B\n0.167331 0.502493 0.831931 B\n0.628885 0.276594 0.779040 B\n0.050443 0.947518 0.738972 B\n0.697800 0.898883 0.247075 H\n0.956734 0.833554 0.272340 H\n0.342804 0.864511 0.203747 Cl\n0.526490 0.335820 0.016720 O\n0.766022 0.926705 0.335844 O\n0.220303 0.386800 0.389693 O\n0.150859 0.105419 0.698084 O\n0.778542 0.410483 0.616813 O\n0.970204 0.515946 0.774622 O\n0.208863 0.721490 0.773214 O\n0.077728 0.462752 0.089235 O\n0.422929 0.313548 0.720791 O\n0.802312 0.020148 0.756755 O\n",
"nsites": 20,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-H-O-Sr",
"density": 2.8841555265529317,
"density_atomic": 0.09160370900414799,
"volume": 218.33177081393464,
"volume_molar": 6.574123281107871,
"formula_full": "Sr1 Ca1 B5 H2 Cl1 O10",
"formula_reduced": "SrCaB5H2ClO10",
"formula_anonymous": "ABCD2E5F10",
"energy": -150.8084919,
"energy_per_atom": -7.540424595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.3244919,
"band_gap": 4.9698,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001601,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.664000Z",
"spacegroup": 1
}
]
}