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{
"id": "mp-1103473",
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"structure_string": "Cs1 Cr1 P2 S7\n1.0\n4.889590 4.345464 0.000000\n-4.889590 4.345464 0.000000\n0.000000 0.888058 7.006823\nCs Cr P S\n1 1 2 7\ndirect\n0.103493 0.896507 0.000000 Cs\n0.512797 0.487203 0.500000 Cr\n0.658732 0.940124 0.573229 P\n0.059876 0.341268 0.426771 P\n0.641964 0.678150 0.755525 S\n0.321850 0.358036 0.244475 S\n0.524671 0.835010 0.343760 S\n0.164990 0.475329 0.656240 S\n0.547391 0.173879 0.705132 S\n0.826121 0.452609 0.294868 S\n0.988466 0.011534 0.500000 S\n",
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{
"id": "mp-780391",
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"structure_string": "Li2 Mn2 P6 H2 O20\n1.0\n4.909008 0.000000 0.000000\n0.000000 8.702995 0.000000\n0.000000 6.812548 9.339713\nLi Mn P H O\n2 2 6 2 20\ndirect\n0.560035 0.500000 0.750000 Li\n0.439965 0.500000 0.250000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.999050 0.724751 0.537726 P\n0.768207 0.000000 0.250000 P\n0.999050 0.275249 0.962274 P\n0.000950 0.724751 0.037726 P\n0.231793 0.000000 0.750000 P\n0.000950 0.275249 0.462274 P\n0.000000 0.500000 0.500000 H\n0.000000 0.500000 0.000000 H\n0.809286 0.182978 0.913369 O\n0.296020 0.273106 0.927863 O\n0.901276 0.527581 0.585505 O\n0.901276 0.472419 0.914495 O\n0.594758 0.918329 0.189975 O\n0.977311 0.849288 0.363650 O\n0.296020 0.726894 0.572137 O\n0.809286 0.817022 0.586631 O\n0.977311 0.150712 0.136350 O\n0.594758 0.081671 0.310025 O\n0.405242 0.918329 0.689975 O\n0.022689 0.849288 0.863650 O\n0.190714 0.182978 0.413369 O\n0.703980 0.273106 0.427863 O\n0.022689 0.150712 0.636350 O\n0.405242 0.081671 0.810025 O\n0.098724 0.527581 0.085505 O\n0.098724 0.472419 0.414495 O\n0.703980 0.726894 0.072137 O\n0.190714 0.817022 0.086631 O\n",
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"elements": [
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],
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"density_atomic": 0.0801962338294713,
"volume": 399.0212316957997,
"volume_molar": 7.509256323439623,
"formula_full": "Li2 Mn2 P6 H2 O20",
"formula_reduced": "LiMnP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -237.56659973,
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},
{
"id": "mp-766470",
"created_at": "2022-09-04T14:46:23.677737Z",
"structure_string": "Na6 Ca3 Mn1 C6 O18 F2\n1.0\n7.096526 0.000000 0.000000\n1.536844 7.916723 0.000000\n0.773385 3.941684 7.996755\nNa Ca Mn C O F\n6 3 1 6 18 2\ndirect\n0.516831 0.407076 0.344479 Na\n0.680140 0.055133 0.770949 Na\n0.183223 0.046840 0.783876 Na\n0.018342 0.752237 0.652607 Na\n0.681103 0.831612 0.218307 Na\n0.181144 0.828440 0.228922 Na\n0.030172 0.368657 0.381055 Ca\n0.845038 0.297757 0.020177 Ca\n0.346733 0.320580 0.976399 Ca\n0.534934 0.749060 0.622292 Mn\n0.994765 0.674777 0.006439 C\n0.804509 0.053179 0.390381 C\n0.307986 0.059775 0.388085 C\n0.496599 0.678845 0.987287 C\n0.799065 0.449102 0.617147 C\n0.313279 0.451365 0.609943 C\n0.974060 0.667900 0.155145 O\n0.466715 0.716651 0.113279 O\n0.228643 0.524083 0.466091 O\n0.900808 0.284511 0.654285 O\n0.388780 0.276128 0.683112 O\n0.545624 0.504022 0.010797 O\n0.803087 0.236538 0.312869 O\n0.968191 0.832184 0.874620 O\n0.304983 0.232471 0.272973 O\n0.719717 0.981061 0.534705 O\n0.204518 0.030828 0.521527 O\n0.477728 0.813877 0.834170 O\n0.890696 0.951419 0.320037 O\n0.412767 0.919427 0.369239 O\n0.043596 0.515123 0.994064 O\n0.785900 0.522806 0.722744 O\n0.319917 0.557859 0.686297 O\n0.710226 0.544858 0.475079 O\n0.136165 0.131367 0.002035 F\n0.635240 0.132010 0.998585 F\n",
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"elements": [
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"Mn",
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"F"
],
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"volume": 449.26753674107306,
"volume_molar": 7.515423180981149,
"formula_full": "Na6 Ca3 Mn1 C6 O18 F2",
"formula_reduced": "Na6Ca3MnC6(O9F)2",
"formula_anonymous": "AB2C3D6E6F18",
"energy": -258.77798847,
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"updated_at": "2021-11-28T01:37:37.759000Z",
"spacegroup": 1
},
{
"id": "mp-775804",
"created_at": "2022-09-04T14:44:42.505385Z",
"structure_string": "Li12 Sb4 S12\n1.0\n11.924756 0.000000 0.000000\n0.000000 4.154212 0.000000\n0.000000 3.703281 12.179939\nLi Sb S\n12 4 12\ndirect\n0.450505 0.890278 0.613325 Li\n0.973336 0.814439 0.625385 Li\n0.223305 0.425519 0.017258 Li\n0.049495 0.890278 0.113325 Li\n0.526664 0.814439 0.125385 Li\n0.723305 0.574481 0.482742 Li\n0.276695 0.425519 0.517258 Li\n0.473336 0.185561 0.874615 Li\n0.950505 0.109722 0.886675 Li\n0.776695 0.574481 0.982742 Li\n0.026664 0.185561 0.374615 Li\n0.549495 0.109722 0.386675 Li\n0.693430 0.522120 0.748818 Sb\n0.806570 0.522120 0.248818 Sb\n0.193430 0.477880 0.751182 Sb\n0.306570 0.477880 0.251182 Sb\n0.654798 0.982423 0.575502 S\n0.587087 0.662238 0.897535 S\n0.845202 0.982423 0.075502 S\n0.881583 0.682018 0.803205 S\n0.912913 0.662238 0.397535 S\n0.618417 0.682018 0.303205 S\n0.381583 0.317982 0.696795 S\n0.087087 0.337762 0.602465 S\n0.118417 0.317982 0.196795 S\n0.154798 0.017577 0.924498 S\n0.412913 0.337762 0.102465 S\n0.345202 0.017577 0.424498 S\n",
"nsites": 28,
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"elements": [
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"S"
],
"chemical_system": "Li-S-Sb",
"density": 2.6285735193188042,
"density_atomic": 0.046406066789116934,
"volume": 603.3693854564401,
"volume_molar": 12.977054891047782,
"formula_full": "Li12 Sb4 S12",
"formula_reduced": "Li3SbS3",
"formula_anonymous": "AB3C3",
"energy": -120.35929201,
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"updated_at": "2021-11-28T01:36:40.147000Z",
"spacegroup": 14
},
{
"id": "mp-540545",
"created_at": "2022-09-04T14:45:25.295059Z",
"structure_string": "Mn4 H32 Br8 O16\n1.0\n9.932254 0.000000 0.000000\n0.000000 6.334056 0.000000\n0.000000 4.606118 11.519813\nMn H Br O\n4 32 8 16\ndirect\n0.831767 0.747543 0.235763 Mn\n0.331767 0.252457 0.264237 Mn\n0.168233 0.252457 0.764237 Mn\n0.668233 0.747543 0.735763 Mn\n0.851823 0.004210 0.377933 H\n0.351823 0.995790 0.122067 H\n0.148177 0.995790 0.622067 H\n0.648177 0.004210 0.877933 H\n0.978956 0.066802 0.298802 H\n0.478956 0.933198 0.201198 H\n0.021044 0.933198 0.701198 H\n0.521044 0.066802 0.798802 H\n0.797398 0.522281 0.083485 H\n0.297398 0.477719 0.416515 H\n0.202602 0.477719 0.916515 H\n0.702602 0.522281 0.583485 H\n0.804337 0.324695 0.207015 H\n0.304337 0.675305 0.292985 H\n0.195663 0.675305 0.792985 H\n0.695663 0.324695 0.707015 H\n0.067359 0.712559 0.111761 H\n0.567359 0.287441 0.388239 H\n0.932641 0.287441 0.888239 H\n0.432641 0.712559 0.611761 H\n0.064383 0.972261 0.101262 H\n0.564383 0.027739 0.398738 H\n0.935617 0.027739 0.898738 H\n0.435617 0.972261 0.601262 H\n0.936508 0.373788 0.433400 H\n0.436508 0.626212 0.066600 H\n0.063492 0.626212 0.566600 H\n0.563492 0.373788 0.933400 H\n0.063616 0.501937 0.358637 H\n0.563616 0.498063 0.141363 H\n0.936384 0.498063 0.641363 H\n0.436384 0.501937 0.858637 H\n0.684799 0.032529 0.058472 Br\n0.184799 0.967471 0.441528 Br\n0.315201 0.967471 0.941528 Br\n0.815201 0.032529 0.558472 Br\n0.633017 0.649211 0.389762 Br\n0.133017 0.350789 0.110238 Br\n0.366983 0.350789 0.610238 Br\n0.866983 0.649211 0.889762 Br\n0.881327 0.039615 0.296439 O\n0.381327 0.960385 0.203561 O\n0.118673 0.960385 0.703561 O\n0.618673 0.039615 0.796439 O\n0.769321 0.480838 0.165571 O\n0.269321 0.519162 0.334429 O\n0.230679 0.519162 0.834429 O\n0.730679 0.480838 0.665571 O\n0.019366 0.824382 0.135698 O\n0.519366 0.175618 0.364302 O\n0.980634 0.175618 0.864302 O\n0.480634 0.824382 0.635698 O\n0.965542 0.509964 0.367975 O\n0.465542 0.490036 0.132025 O\n0.034458 0.490036 0.632025 O\n0.534458 0.509964 0.867975 O\n",
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"elements": [
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],
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"formula_full": "Mn4 H32 Br8 O16",
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"spacegroup": 14
},
{
"id": "mp-1196394",
"created_at": "2022-09-04T14:42:06.552794Z",
"structure_string": "P8 H76 C24 I28 N4\n1.0\n8.781141 0.000000 0.000000\n3.481882 16.882182 0.000000\n3.259759 0.127550 17.991024\nP H C I N\n8 76 24 28 4\ndirect\n0.800533 0.321076 0.657840 P\n0.199467 0.678924 0.342160 P\n0.071270 0.178483 0.659393 P\n0.928730 0.821517 0.340607 P\n0.425408 0.810793 0.866328 P\n0.574592 0.189207 0.133672 P\n0.275571 0.668131 0.850748 P\n0.724429 0.331869 0.149252 P\n0.899109 0.249017 0.755267 H\n0.100891 0.750983 0.244733 H\n0.312673 0.729080 0.954108 H\n0.687327 0.270920 0.045892 H\n0.809074 0.413608 0.749593 H\n0.190926 0.586392 0.250407 H\n0.639279 0.440923 0.704668 H\n0.360721 0.559077 0.295332 H\n0.643231 0.363550 0.773852 H\n0.356769 0.636450 0.226148 H\n0.586156 0.253332 0.672736 H\n0.413844 0.746668 0.327264 H\n0.564476 0.335574 0.608670 H\n0.435524 0.664426 0.391330 H\n0.695523 0.244805 0.578661 H\n0.304477 0.755195 0.421339 H\n0.957900 0.322386 0.535550 H\n0.042100 0.677614 0.464450 H\n0.829698 0.414678 0.561013 H\n0.170302 0.585322 0.438987 H\n0.007065 0.386788 0.599557 H\n0.992935 0.613212 0.400443 H\n0.985670 0.083547 0.747886 H\n0.014330 0.916453 0.252114 H\n0.190874 0.056448 0.706349 H\n0.809126 0.943552 0.293651 H\n0.130223 0.131156 0.777174 H\n0.869777 0.868844 0.222826 H\n0.021881 0.180260 0.533300 H\n0.978119 0.819740 0.466700 H\n0.127302 0.087738 0.561015 H\n0.872698 0.912262 0.438985 H\n0.918847 0.114076 0.593387 H\n0.081153 0.885924 0.406613 H\n0.269635 0.247254 0.681059 H\n0.730365 0.752746 0.318941 H\n0.346556 0.163979 0.619900 H\n0.653444 0.836021 0.380100 H\n0.245059 0.254544 0.584781 H\n0.754941 0.745456 0.415219 H\n0.640709 0.741985 0.775004 H\n0.359291 0.258015 0.224996 H\n0.673731 0.833632 0.805776 H\n0.326269 0.166368 0.194224 H\n0.692288 0.747314 0.865085 H\n0.307712 0.252686 0.134915 H\n0.487891 0.829400 0.984275 H\n0.512109 0.170600 0.015725 H\n0.465115 0.919069 0.930290 H\n0.534885 0.080931 0.069710 H\n0.292547 0.882476 0.975404 H\n0.707453 0.117524 0.024596 H\n0.197600 0.894072 0.828459 H\n0.802400 0.105928 0.171541 H\n0.381762 0.919672 0.784880 H\n0.618238 0.080328 0.215120 H\n0.320623 0.837522 0.751387 H\n0.679377 0.162478 0.248613 H\n0.172525 0.607073 0.962045 H\n0.827475 0.392927 0.037955 H\n0.222544 0.541287 0.883981 H\n0.777456 0.458713 0.116019 H\n0.376493 0.563061 0.928616 H\n0.623507 0.436939 0.071384 H\n0.531579 0.619754 0.778668 H\n0.468421 0.380246 0.221332 H\n0.374015 0.586585 0.746375 H\n0.625985 0.413415 0.253625 H\n0.404292 0.684416 0.724093 H\n0.595708 0.315584 0.275907 H\n0.084619 0.763239 0.795454 H\n0.915381 0.236761 0.204546 H\n0.052355 0.663830 0.795948 H\n0.947645 0.336170 0.204052 H\n0.999533 0.720311 0.880329 H\n0.000467 0.279689 0.119671 H\n0.715149 0.391849 0.729108 C\n0.284851 0.608151 0.270892 C\n0.647328 0.284390 0.626331 C\n0.352672 0.715610 0.373669 C\n0.911212 0.364570 0.581308 C\n0.088788 0.635430 0.418692 C\n0.096257 0.105122 0.730084 C\n0.903743 0.894878 0.269916 C\n0.028340 0.137214 0.579213 C\n0.971660 0.862786 0.420787 C\n0.249797 0.215494 0.633749 C\n0.750203 0.784506 0.366251 C\n0.627336 0.779760 0.823489 C\n0.372664 0.220240 0.176511 C\n0.416085 0.866011 0.947243 C\n0.583915 0.133989 0.052757 C\n0.319709 0.870471 0.801684 C\n0.680291 0.129529 0.198316 C\n0.261158 0.586642 0.912531 C\n0.738842 0.413358 0.087469 C\n0.411040 0.637823 0.767001 C\n0.588960 0.362177 0.232999 C\n0.084891 0.708531 0.828274 C\n0.915109 0.291469 0.171726 C\n0.730993 0.695874 0.593206 I\n0.269007 0.304126 0.406794 I\n0.969658 0.574256 0.657513 I\n0.030342 0.425744 0.342487 I\n0.182686 0.450094 0.722664 I\n0.817314 0.549906 0.277336 I\n0.116312 0.743655 0.093253 I\n0.883688 0.256345 0.906747 I\n0.940350 0.867146 0.998059 I\n0.059650 0.132854 0.001941 I\n0.797956 0.974360 0.893036 I\n0.202044 0.025640 0.106964 I\n0.767637 0.551449 0.903771 I\n0.232363 0.448551 0.096229 I\n0.673807 0.656587 0.034345 I\n0.326193 0.343413 0.965655 I\n0.576224 0.763773 0.163916 I\n0.423776 0.236227 0.836084 I\n0.209558 0.799577 0.599195 I\n0.790442 0.200423 0.400805 I\n0.912099 0.919101 0.652209 I\n0.087901 0.080899 0.347791 I\n0.641837 0.042175 0.708298 I\n0.358163 0.957825 0.291702 I\n0.583278 0.059580 0.468963 I\n0.416722 0.940420 0.531037 I\n0.566002 0.558552 0.529204 I\n0.433998 0.441448 0.470796 I\n0.919637 0.249026 0.697265 N\n0.080363 0.750974 0.302735 N\n0.342417 0.733070 0.896487 N\n0.657583 0.266930 0.103513 N\n",
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}