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{
"id": "mp-1198531",
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"structure_string": "U2 C8 S2 N2 Cl2 O16\n1.0\n6.942986 0.000000 0.000000\n0.000000 9.946154 0.000000\n0.000000 3.604176 11.188970\nU C S N Cl O\n2 8 2 2 2 16\ndirect\n0.498896 0.364757 0.888158 U\n0.998896 0.635243 0.111842 U\n0.701640 0.216445 0.277897 C\n0.201640 0.783555 0.722103 C\n0.478609 0.249850 0.552330 C\n0.978609 0.750150 0.447670 C\n0.468647 0.236792 0.435058 C\n0.968647 0.763208 0.564942 C\n0.304141 0.229652 0.497299 C\n0.804141 0.770348 0.502701 C\n0.001313 0.341482 0.977660 S\n0.501313 0.658518 0.022340 S\n0.577940 0.229982 0.344094 N\n0.077940 0.770018 0.655906 N\n0.067310 0.207981 0.514300 Cl\n0.567310 0.792019 0.485700 Cl\n0.494349 0.248778 0.038491 O\n0.994349 0.751222 0.961509 O\n0.500433 0.461487 0.732056 O\n0.000433 0.538513 0.267944 O\n0.827381 0.379781 0.896478 O\n0.327381 0.620219 0.103522 O\n0.170680 0.384837 0.892892 O\n0.670680 0.615163 0.107108 O\n0.006429 0.195733 0.047235 O\n0.506429 0.804267 0.952765 O\n0.501014 0.561482 0.945979 O\n0.001014 0.438518 0.054021 O\n0.377908 0.094898 0.832844 O\n0.877908 0.905102 0.167156 O\n0.552112 0.114078 0.809882 O\n0.052112 0.885922 0.190118 O\n",
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{
"id": "mp-1214998",
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0.830754 H\n0.202410 0.888118 0.169246 H\n0.781677 0.866542 0.565832 H\n0.218323 0.133458 0.434168 H\n0.281677 0.133458 0.934168 H\n0.718323 0.866542 0.065832 H\n0.796676 0.691696 0.865557 H\n0.203324 0.308304 0.134443 H\n0.296676 0.308304 0.634443 H\n0.703324 0.691696 0.365557 H\n0.681508 0.494903 0.682137 H\n0.318492 0.505097 0.317863 H\n0.181508 0.505097 0.817863 H\n0.818492 0.494903 0.182137 H\n0.917790 0.501533 0.672503 H\n0.082210 0.498467 0.327497 H\n0.417790 0.498467 0.827497 H\n0.582210 0.501533 0.172503 H\n0.326060 0.735748 0.867785 H\n0.673940 0.264252 0.132215 H\n0.826060 0.264252 0.632215 H\n0.173940 0.735748 0.367785 H\n0.291154 0.930682 0.906202 C\n0.708846 0.069318 0.093798 C\n0.791154 0.069318 0.593798 C\n0.208846 0.930682 0.406202 C\n0.767295 0.559355 0.607378 C\n0.232705 0.440645 0.392622 C\n0.267295 0.440645 0.892622 C\n0.732705 0.559355 0.107378 C\n0.789704 0.736894 0.952199 C\n0.210296 0.263106 0.047801 C\n0.289704 0.263106 0.547801 C\n0.710296 0.736894 0.452199 C\n0.289075 0.841810 0.583536 C\n0.710924 0.158190 0.416464 C\n0.789076 0.158190 0.916464 C\n0.210924 0.841810 0.083536 C\n0.827108 0.887142 0.754559 C\n0.172892 0.112858 0.245441 C\n0.327108 0.112858 0.745441 C\n0.672892 0.887142 0.254559 C\n0.770796 0.485536 0.799629 Br\n0.229204 0.514464 0.200371 Br\n0.270796 0.514464 0.700371 Br\n0.729204 0.485536 0.299629 Br\n0.824367 0.936337 0.598219 N\n0.175633 0.063663 0.401781 N\n0.324367 0.063663 0.901781 N\n0.675633 0.936337 0.098219 N\n0.243199 0.823315 0.637135 N\n0.756801 0.176685 0.362865 N\n0.743199 0.176685 0.862865 N\n0.256801 0.823315 0.137135 N\n0.828670 0.760766 0.899289 N\n0.171330 0.239234 0.100711 N\n0.328670 0.239234 0.600711 N\n0.671330 0.760766 0.399289 N\n0.359847 0.835585 0.866464 N\n0.640154 0.164415 0.133536 N\n0.859846 0.164415 0.633536 N\n0.140153 0.835585 0.366464 N\n0.690492 0.624654 0.959962 N\n0.309508 0.375346 0.040038 N\n0.190492 0.375346 0.540038 N\n0.809508 0.624654 0.459962 N\n0.666225 0.817170 0.751067 N\n0.333775 0.182830 0.248933 N\n0.166225 0.182830 0.748933 N\n0.833775 0.817170 0.251067 N\n0.984470 0.816719 0.760119 N\n0.015530 0.183281 0.239881 N\n0.484470 0.183281 0.739881 N\n0.515530 0.816719 0.260119 N\n0.730882 0.253228 0.958031 N\n0.269118 0.746772 0.041969 N\n0.230882 0.746772 0.541969 N\n0.769118 0.253228 0.458031 N\n0.789208 0.494879 0.654862 N\n0.210792 0.505121 0.345138 N\n0.289208 0.505121 0.845138 N\n0.710792 0.494879 0.154862 N\n0.592656 0.584954 0.592547 N\n0.407344 0.415046 0.407453 N\n0.092656 0.415046 0.907453 N\n0.907344 0.584954 0.092547 N\n0.329924 0.983791 0.746440 O\n0.670076 0.016209 0.253560 O\n0.829924 0.016209 0.753560 O\n0.170076 0.983791 0.246440 O\n0.196073 0.892234 0.946330 O\n0.803927 0.107766 0.053670 O\n0.696073 0.107766 0.553670 O\n0.303927 0.892234 0.446330 O\n0.904873 0.587510 0.578451 O\n0.095127 0.412490 0.421549 O\n0.404873 0.412490 0.921549 O\n0.595127 0.587510 0.078451 O\n0.843989 0.815628 0.995373 O\n0.156011 0.184372 0.004627 O\n0.343989 0.184372 0.504627 O\n0.656011 0.815628 0.495373 O\n0.383859 0.944933 0.574301 O\n0.616141 0.055067 0.425699 O\n0.883859 0.055067 0.925699 O\n0.116141 0.944933 0.074301 O\n",
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"formula_full": "Co2 H80 C20 Br4 N40 O20",
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"energy": -1028.17725006,
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"spacegroup": 14
},
{
"id": "mp-1233767",
"created_at": "2022-09-04T14:40:08.473091Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.643884 0.243047 0.114882\n0.322978 8.867004 -1.301462\n0.214336 0.082337 8.902575\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.133085 0.846418 0.594474 Ba\n0.787533 0.613756 0.855182 Ba\n0.267197 0.402510 0.158494 Ba\n0.815356 0.131543 0.945337 Ba\n0.286161 0.913404 0.094948 Ba\n0.730021 0.175505 0.417558 Ba\n0.617544 0.903739 0.652384 Mg\n0.252421 0.273386 0.738163 Sc\n0.735125 0.731212 0.261758 Sc\n0.246413 0.468416 0.542849 C\n0.747579 0.543164 0.468558 C\n0.228602 0.558712 0.443943 O\n0.768174 0.689965 0.503145 O\n0.175642 0.504845 0.683231 O\n0.333841 0.331414 0.509579 O\n0.750149 0.456169 0.569451 O\n0.725819 0.498014 0.325224 O\n0.523737 0.171764 0.166662 F\n0.242942 0.125014 0.904909 F\n0.696099 0.873803 0.093793 F\n0.453176 0.785621 0.775096 F\n0.404279 0.071948 0.620884 F\n0.524098 0.628310 0.110296 F\n0.030566 0.374966 0.912379 F\n0.496236 0.346348 0.859822 F\n0.008155 0.175157 0.651447 F\n0.943028 0.890558 0.334352 F\n0.030927 0.847418 0.885983 F\n0.029613 0.169579 0.200634 F\n0.982701 0.637076 0.128784 F\n0.481696 0.860267 0.362113 F\n",
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{
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"structure_string": "Sr8 Y4 Cu8 Bi4 Pb4 O32\n1.0\n31.794616 0.000000 0.000000\n0.000000 5.405665 0.000000\n0.000000 5.398541 5.448806\nSr Y Cu Bi Pb O\n8 4 8 4 4 32\ndirect\n0.638744 0.286720 0.245675 Sr\n0.361507 0.723338 0.245358 Sr\n0.861507 0.276662 0.254642 Sr\n0.138744 0.713280 0.254325 Sr\n0.361256 0.713280 0.754325 Sr\n0.638493 0.276662 0.754642 Sr\n0.138493 0.723338 0.745358 Sr\n0.861256 0.286720 0.745675 Sr\n0.750045 0.271109 0.250802 Y\n0.250045 0.728891 0.249198 Y\n0.249955 0.728891 0.749198 Y\n0.749955 0.271109 0.750802 Y\n0.698895 0.774876 0.251458 Cu\n0.303601 0.224344 0.249092 Cu\n0.803601 0.775656 0.250908 Cu\n0.198895 0.225124 0.248542 Cu\n0.301105 0.225124 0.748542 Cu\n0.696399 0.775656 0.750908 Cu\n0.196399 0.224344 0.749092 Cu\n0.801105 0.774876 0.751458 Cu\n0.445163 0.221707 0.719940 Bi\n0.945163 0.778293 0.780060 Bi\n0.554837 0.778293 0.280060 Bi\n0.054837 0.221707 0.219940 Bi\n0.554340 0.815992 0.733695 Pb\n0.054340 0.184008 0.766305 Pb\n0.445660 0.184008 0.266305 Pb\n0.945660 0.815992 0.233695 Pb\n0.704343 0.278571 0.479790 O\n0.295994 0.265263 0.480391 O\n0.795994 0.734737 0.019609 O\n0.204343 0.721429 0.020210 O\n0.295657 0.721429 0.520210 O\n0.704006 0.734737 0.519609 O\n0.204006 0.265263 0.980391 O\n0.795657 0.278571 0.979790 O\n0.702474 0.271468 0.024157 O\n0.297101 0.183426 0.017556 O\n0.797101 0.816574 0.482444 O\n0.202474 0.728532 0.475843 O\n0.297526 0.728532 0.975843 O\n0.702899 0.816574 0.982444 O\n0.202899 0.183426 0.517556 O\n0.797526 0.271468 0.524157 O\n0.620575 0.781521 0.229870 O\n0.376250 0.238091 0.237826 O\n0.876250 0.761909 0.262174 O\n0.120575 0.218479 0.270130 O\n0.379425 0.218479 0.770130 O\n0.623750 0.761909 0.762174 O\n0.123750 0.238091 0.737826 O\n0.879425 0.781521 0.729870 O\n0.561520 0.128790 0.320505 O\n0.439991 0.679953 0.338228 O\n0.939991 0.320047 0.161772 O\n0.061520 0.871210 0.179495 O\n0.438480 0.871210 0.679495 O\n0.560009 0.320047 0.661772 O\n0.060009 0.679953 0.838228 O\n0.938480 0.128790 0.820505 O\n",
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"formula_full": "Sr8 Y4 Cu8 Bi4 Pb4 O32",
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},
{
"id": "mp-1234648",
"created_at": "2022-09-04T14:40:07.381359Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.016608\n7.721675 0.110216 0.000000\n0.119506 9.861272 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.302726 0.125311 Mg\n0.250000 0.599678 0.289704 Cd\n0.250000 0.048295 0.190728 Cd\n0.750000 0.393108 0.684444 Cd\n0.750000 0.880563 0.816302 Cd\n0.472453 0.500852 0.954961 Cu\n0.004961 0.007559 0.516658 Cu\n0.027547 0.500852 0.954961 Cu\n0.495039 0.007559 0.516658 Cu\n0.250000 0.626360 0.641501 As\n0.250000 0.110713 0.872579 As\n0.750000 0.392638 0.384764 As\n0.750000 0.853186 0.155247 As\n0.250000 0.741112 0.023296 H\n0.250000 0.244584 0.422791 H\n0.750000 0.245800 0.901218 H\n0.750000 0.764077 0.550233 H\n0.532734 0.378659 0.267734 O\n0.987216 0.831754 0.253611 O\n0.018276 0.594005 0.746738 O\n0.493022 0.118306 0.777996 O\n0.481724 0.594005 0.746738 O\n0.006978 0.118306 0.777996 O\n0.967266 0.378659 0.267734 O\n0.512784 0.831754 0.253611 O\n0.250000 0.488460 0.507481 O\n0.250000 0.931773 0.979561 O\n0.750000 0.566130 0.484690 O\n0.750000 0.061277 0.088458 O\n0.250000 0.839257 0.578205 O\n0.250000 0.272776 0.995707 O\n0.750000 0.211250 0.496890 O\n0.750000 0.720534 0.013083 O\n0.250000 0.616231 0.055459 O\n0.250000 0.117954 0.414109 O\n0.750000 0.369105 0.926930 O\n0.750000 0.882997 0.587341 O\n",
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"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
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"structure_string": "In4 Si4 H44 C12 Br12 N4\n1.0\n11.378365 0.000000 0.000000\n0.000000 9.386194 0.000000\n0.000000 3.654236 13.307010\nIn Si H C Br N\n4 4 44 12 12 4\ndirect\n0.645936 0.973952 0.801685 In\n0.145936 0.026048 0.698315 In\n0.354064 0.026048 0.198315 In\n0.854064 0.973952 0.301686 In\n0.713761 0.650985 0.716292 Si\n0.213761 0.349015 0.783708 Si\n0.286239 0.349015 0.283708 Si\n0.786239 0.650985 0.216292 Si\n0.755638 0.906416 0.645116 H\n0.255638 0.093584 0.854884 H\n0.244362 0.093584 0.354884 H\n0.744362 0.906416 0.145116 H\n0.836022 0.844342 0.745553 H\n0.336022 0.155658 0.754447 H\n0.163978 0.155658 0.254447 H\n0.663978 0.844342 0.245553 H\n0.800776 0.530933 0.883133 H\n0.300776 0.469067 0.616867 H\n0.199224 0.469067 0.116867 H\n0.699224 0.530933 0.383133 H\n0.685575 0.424145 0.852136 H\n0.185575 0.575855 0.647864 H\n0.314425 0.575855 0.147864 H\n0.814425 0.424145 0.352136 H\n0.651032 0.580234 0.896435 H\n0.151032 0.419766 0.603565 H\n0.348968 0.419766 0.103565 H\n0.848968 0.580234 0.396435 H\n0.574207 0.732960 0.574299 H\n0.074207 0.267040 0.925701 H\n0.425793 0.267040 0.425701 H\n0.925793 0.732960 0.074299 H\n0.501185 0.714675 0.691234 H\n0.001185 0.285325 0.808766 H\n0.498815 0.285325 0.308766 H\n0.998815 0.714675 0.191234 H\n0.537743 0.554878 0.651400 H\n0.037743 0.445122 0.848600 H\n0.462257 0.445122 0.348600 H\n0.962257 0.554878 0.151400 H\n0.835024 0.659232 0.564556 H\n0.335024 0.340768 0.935444 H\n0.164976 0.340768 0.435444 H\n0.664976 0.659232 0.064556 H\n0.820671 0.475895 0.642894 H\n0.320671 0.524105 0.857106 H\n0.179329 0.524105 0.357106 H\n0.679329 0.475895 0.142894 H\n0.919940 0.601487 0.676106 H\n0.419940 0.398513 0.823894 H\n0.080060 0.398513 0.323894 H\n0.580060 0.601487 0.176106 H\n0.712677 0.537749 0.849524 C\n0.212677 0.462251 0.650476 C\n0.287323 0.462251 0.150476 C\n0.787323 0.537749 0.349524 C\n0.568223 0.665739 0.652535 C\n0.068223 0.334261 0.847465 C\n0.431777 0.334261 0.347465 C\n0.931777 0.665739 0.152535 C\n0.833401 0.592133 0.642909 C\n0.333401 0.407867 0.857091 C\n0.166599 0.407867 0.357091 C\n0.666599 0.592133 0.142909 C\n0.791152 0.025394 0.926553 Br\n0.291152 0.974606 0.573447 Br\n0.208848 0.974606 0.073447 Br\n0.708848 0.025394 0.426553 Br\n0.467565 0.834366 0.885039 Br\n0.967565 0.165634 0.614961 Br\n0.532435 0.165634 0.114961 Br\n0.032435 0.834366 0.385039 Br\n0.579409 0.204459 0.671739 Br\n0.079409 0.795541 0.828261 Br\n0.420591 0.795541 0.328261 Br\n0.920591 0.204459 0.171739 Br\n0.751850 0.841796 0.718051 N\n0.251850 0.158204 0.781949 N\n0.248150 0.158204 0.281949 N\n0.748150 0.841796 0.218051 N\n",
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{
"id": "mp-1233800",
"created_at": "2022-09-04T14:41:29.215968Z",
"structure_string": "Ca1 Cu2 B2 H8 Cl2 O8\n1.0\n0.000446 -0.001303 6.144028\n6.326404 -0.001797 0.000475\n-0.001798 6.340311 -0.001385\nCa Cu B H Cl O\n1 2 2 8 2 8\ndirect\n0.999913 0.000287 0.000540 Ca\n0.724567 0.000035 0.500147 Cu\n0.274927 0.500154 0.999929 Cu\n0.500072 0.500007 0.500021 B\n0.500101 0.999956 0.999953 B\n0.736130 0.620672 0.305548 H\n0.736126 0.379300 0.694679 H\n0.414537 0.202584 0.765727 H\n0.414714 0.797407 0.234163 H\n0.264062 0.305131 0.379390 H\n0.264049 0.694961 0.620472 H\n0.585240 0.765655 0.797091 H\n0.584882 0.234307 0.202986 H\n0.090759 0.000105 0.499283 Cl\n0.909139 0.499641 0.000009 Cl\n0.650458 0.101518 0.151588 O\n0.650736 0.898541 0.848548 O\n0.368525 0.590211 0.674320 O\n0.368493 0.409819 0.325632 O\n0.349377 0.151689 0.898609 O\n0.349600 0.848017 0.101225 O\n0.631798 0.674655 0.410107 O\n0.631792 0.325345 0.590033 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"Ca",
"Cu",
"B",
"H",
"Cl",
"O"
],
"chemical_system": "B-Ca-Cl-Cu-H-O",
"density": 2.6665932987245338,
"density_atomic": 0.09332698244599655,
"volume": 246.44534085636914,
"volume_molar": 6.452732749057539,
"formula_full": "Ca1 Cu2 B2 H8 Cl2 O8",
"formula_reduced": "CaCu2B2H8(ClO4)2",
"formula_anonymous": "AB2C2D2E8F8",
"energy": -131.6933826,
"energy_per_atom": -5.725799243478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.9693826,
"band_gap": 1.4312,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.217000Z",
"spacegroup": 81
}
]
}