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{
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"results": [
{
"id": "mp-1203195",
"created_at": "2022-09-04T14:47:59.741748Z",
"structure_string": "Mg2 Cd1 H24 Br6 O12\n1.0\n6.933360 -5.240031 0.000000\n6.933360 5.240031 0.000000\n2.973098 0.000000 8.166400\nMg Cd H Br O\n2 1 24 6 12\ndirect\n0.321838 0.321838 0.321838 Mg\n0.678162 0.678162 0.678162 Mg\n0.000000 0.000000 0.000000 Cd\n0.060556 0.179327 0.391052 H\n0.179327 0.391052 0.060556 H\n0.391052 0.060556 0.179327 H\n0.939444 0.820673 0.608948 H\n0.820673 0.608948 0.939444 H\n0.608948 0.939444 0.820673 H\n0.152439 0.093201 0.535588 H\n0.093201 0.535589 0.152439 H\n0.535589 0.152439 0.093201 H\n0.847561 0.906799 0.464411 H\n0.906799 0.464412 0.847561 H\n0.464412 0.847561 0.906799 H\n0.623583 0.402300 0.203854 H\n0.402300 0.203854 0.623583 H\n0.203854 0.623583 0.402300 H\n0.376417 0.597700 0.796146 H\n0.597700 0.796146 0.376417 H\n0.796146 0.376417 0.597700 H\n0.488739 0.562885 0.155916 H\n0.562885 0.155916 0.488739 H\n0.155916 0.488739 0.562885 H\n0.511261 0.437115 0.844084 H\n0.437115 0.844084 0.511261 H\n0.844084 0.511261 0.437115 H\n0.847251 0.153095 0.273946 Br\n0.153095 0.273946 0.847251 Br\n0.273946 0.847251 0.153095 Br\n0.152749 0.846905 0.726054 Br\n0.846905 0.726054 0.152749 Br\n0.726054 0.152749 0.846905 Br\n0.143468 0.188984 0.443551 O\n0.188984 0.443551 0.143468 O\n0.443551 0.143468 0.188984 O\n0.856532 0.811016 0.556449 O\n0.811016 0.556449 0.856532 O\n0.556449 0.856532 0.811016 O\n0.508118 0.444709 0.199695 O\n0.444709 0.199695 0.508118 O\n0.199695 0.508118 0.444709 O\n0.491882 0.555291 0.800305 O\n0.555291 0.800305 0.491882 O\n0.800305 0.491882 0.555291 O\n",
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"formula_full": "Mg2 Cd1 H24 Br6 O12",
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"spacegroup": 148
},
{
"id": "mp-1217298",
"created_at": "2022-09-04T14:47:59.746434Z",
"structure_string": "Th5 C1\n1.0\n15.049481 -1.793539 0.000000\n15.049481 1.793539 0.000000\n14.835734 0.000000 3.099139\nTh C\n5 1\ndirect\n0.601844 0.601844 0.601844 Th\n0.000000 0.000000 0.000000 Th\n0.398156 0.398156 0.398156 Th\n0.200280 0.200280 0.200280 Th\n0.799720 0.799720 0.799720 Th\n0.500000 0.500000 0.500000 C\n",
"nsites": 6,
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"elements": [
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"density": 11.634501671044585,
"density_atomic": 0.035863102024157226,
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"formula_full": "Th5 C1",
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"energy": -46.97033779,
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"updated_at": "2021-11-28T01:38:30.526000Z",
"spacegroup": 166
},
{
"id": "mp-1186437",
"created_at": "2022-09-04T14:47:59.747307Z",
"structure_string": "Pd3 W1\n1.0\n-1.943255 1.943255 4.037994\n1.943255 -1.943255 4.037994\n1.943255 1.943255 -4.037994\nPd W\n3 1\ndirect\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 W\n",
"nsites": 4,
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"density": 13.696770110372757,
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"formula_full": "Pd3 W1",
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"energy": -28.65319546,
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"spacegroup": 139
},
{
"id": "mp-1217489",
"created_at": "2022-09-04T14:47:59.754997Z",
"structure_string": "Tl6 Mo30 Se38\n1.0\n19.765858 0.000000 0.000000\n0.000000 9.956734 0.000000\n0.000000 4.912164 8.779276\nTl Mo Se\n6 30 38\ndirect\n0.627476 0.660276 0.665902 Tl\n0.127476 0.339724 0.334098 Tl\n0.372524 0.339724 0.334098 Tl\n0.872524 0.660276 0.665902 Tl\n0.750000 0.949345 0.818937 Tl\n0.250000 0.050655 0.181063 Tl\n0.750000 0.482851 0.344112 Mo\n0.750000 0.334968 0.173966 Mo\n0.750000 0.164030 0.491681 Mo\n0.250000 0.517149 0.655888 Mo\n0.250000 0.665032 0.826034 Mo\n0.250000 0.835970 0.508319 Mo\n0.634421 0.493024 0.188348 Mo\n0.635550 0.190530 0.313792 Mo\n0.635068 0.323373 0.489556 Mo\n0.134421 0.506976 0.811652 Mo\n0.135550 0.809470 0.686208 Mo\n0.135068 0.676627 0.510444 Mo\n0.365579 0.506976 0.811652 Mo\n0.364450 0.809470 0.686208 Mo\n0.364932 0.676627 0.510444 Mo\n0.865579 0.493024 0.188348 Mo\n0.864450 0.190530 0.313792 Mo\n0.864932 0.323373 0.489556 Mo\n0.556243 0.836799 0.147613 Mo\n0.554713 0.149695 0.014276 Mo\n0.557393 0.013195 0.841258 Mo\n0.056243 0.163201 0.852387 Mo\n0.054713 0.850305 0.985724 Mo\n0.057393 0.986805 0.158742 Mo\n0.443757 0.163201 0.852387 Mo\n0.445287 0.850305 0.985724 Mo\n0.442607 0.986805 0.158742 Mo\n0.943757 0.836799 0.147613 Mo\n0.945287 0.149695 0.014276 Mo\n0.942607 0.013195 0.841258 Mo\n0.750000 0.632191 0.050361 Se\n0.750000 0.037396 0.319533 Se\n0.750000 0.323008 0.637569 Se\n0.250000 0.367809 0.949639 Se\n0.250000 0.962604 0.680467 Se\n0.250000 0.676992 0.362431 Se\n0.658751 0.998005 0.015157 Se\n0.158751 0.001995 0.984843 Se\n0.341249 0.001995 0.984843 Se\n0.841249 0.998005 0.015157 Se\n0.554266 0.713822 0.968706 Se\n0.549669 0.975148 0.311339 Se\n0.552777 0.312722 0.715039 Se\n0.054266 0.286178 0.031294 Se\n0.049669 0.024852 0.688661 Se\n0.052777 0.687278 0.284961 Se\n0.445734 0.286178 0.031294 Se\n0.450331 0.024852 0.688661 Se\n0.447223 0.687278 0.284961 Se\n0.945734 0.713822 0.968706 Se\n0.950331 0.975148 0.311339 Se\n0.947223 0.312722 0.715039 Se\n0.642104 0.624000 0.361989 Se\n0.642464 0.362656 0.014597 Se\n0.631070 0.022448 0.605159 Se\n0.142104 0.376000 0.638011 Se\n0.142464 0.637344 0.985403 Se\n0.131070 0.977552 0.394841 Se\n0.357896 0.376000 0.638011 Se\n0.357536 0.637344 0.985403 Se\n0.368930 0.977552 0.394841 Se\n0.857896 0.624000 0.361989 Se\n0.857536 0.362656 0.014597 Se\n0.868930 0.022448 0.605159 Se\n0.032029 0.662162 0.669156 Se\n0.532029 0.337838 0.330844 Se\n0.967971 0.337838 0.330844 Se\n0.467971 0.662162 0.669156 Se\n",
"nsites": 74,
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"elements": [
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],
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"volume": 1727.7912819499975,
"volume_molar": 14.060813924059095,
"formula_full": "Tl6 Mo30 Se38",
"formula_reduced": "Tl3Mo15Se19",
"formula_anonymous": "A3B15C19",
"energy": -527.18612623,
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},
{
"id": "mp-1235406",
"created_at": "2022-09-04T14:47:59.770512Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.776318 0.111390 -4.692562\n-0.070254 4.650143 -0.151531\n7.677631 -0.247666 4.811677\nLi Cu O F\n1 6 1 11\ndirect\n0.863012 0.231748 0.533720 Li\n0.008075 0.010096 0.001809 Cu\n0.497680 0.535979 0.029132 Cu\n0.340854 0.005886 0.309864 Cu\n0.817720 0.530704 0.301854 Cu\n0.180836 0.504995 0.692107 Cu\n0.644235 0.937655 0.714210 Cu\n0.548807 0.728527 0.221313 O\n0.276080 0.222640 0.081399 F\n0.054315 0.800461 0.245120 F\n0.790263 0.297769 0.077760 F\n0.100242 0.298865 0.395430 F\n0.610298 0.231787 0.392416 F\n0.370824 0.784564 0.599761 F\n0.871631 0.665706 0.598720 F\n0.468254 0.297602 0.779150 F\n0.222572 0.721411 0.917718 F\n0.964404 0.186377 0.732227 F\n0.732398 0.798895 0.923163 F\n",
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"elements": [
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],
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"density": 4.439166511643402,
"density_atomic": 0.08283323405589384,
"volume": 229.37653245772424,
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"formula_full": "Li1 Cu6 O1 F11",
"formula_reduced": "LiCu6OF11",
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},
{
"id": "mp-1233542",
"created_at": "2022-09-04T14:47:59.774639Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.079911 -0.097931 0.000100\n-0.114317 10.400900 2.009178\n-0.000006 0.000292 4.017042\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.241408 0.969517 0.012396 Ba\n0.758692 0.038208 0.979008 Ba\n0.430446 0.558984 0.218462 Mg\n0.056819 0.266068 0.364939 Nb\n0.216587 0.452214 0.771814 Nb\n0.448587 0.260221 0.367855 Nb\n0.564467 0.745653 0.624902 Nb\n0.769443 0.525952 0.234690 Nb\n0.931246 0.727912 0.633744 Nb\n0.746311 0.587391 0.703933 N\n0.915476 0.405946 0.294808 N\n0.072560 0.861918 0.566142 O\n0.093295 0.269413 0.863217 O\n0.084262 0.581779 0.706877 O\n0.257776 0.429061 0.283366 O\n0.262070 0.158855 0.418371 O\n0.398930 0.587125 0.704358 O\n0.411112 0.294820 0.850458 O\n0.428142 0.874831 0.559667 O\n0.583861 0.134801 0.430678 O\n0.566019 0.714287 0.140557 O\n0.579040 0.422296 0.286634 O\n0.746531 0.852508 0.571607 O\n0.903409 0.707723 0.143782 O\n0.929633 0.124288 0.436100 O\n",
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{
"id": "mp-1297690",
"created_at": "2022-09-04T14:47:59.799024Z",
"structure_string": "K2 Li4 Fe2 O6\n1.0\n3.277282 0.000002 4.415792\n3.277297 0.000003 -4.415803\n0.000005 6.125435 -0.000001\nK Li Fe O\n2 4 2 6\ndirect\n0.675086 0.675085 0.750000 K\n0.324937 0.324943 0.250001 K\n0.767823 0.232217 0.500003 Li\n0.767824 0.232217 0.999997 Li\n0.232219 0.767825 0.500004 Li\n0.232218 0.767826 0.999996 Li\n0.818150 0.818146 0.250000 Fe\n0.181722 0.181723 0.750000 Fe\n0.000000 0.000000 0.000022 O\n0.000000 0.000000 0.499977 O\n0.483916 0.839733 0.250001 O\n0.839733 0.483912 0.250000 O\n0.516077 0.160296 0.750000 O\n0.160296 0.516077 0.750000 O\n",
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"formula_full": "K2 Li4 Fe2 O6",
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"spacegroup": 63
},
{
"id": "mp-1174124",
"created_at": "2022-09-04T14:47:59.799242Z",
"structure_string": "Li5 Mn1 Co2 O8\n1.0\n4.895829 -0.044491 -1.545414\n-0.833119 4.897020 -2.871495\n-0.099912 0.045402 5.848608\nLi Mn Co O\n5 1 2 8\ndirect\n0.496882 0.243047 0.501158 Li\n0.503124 0.249768 0.998467 Li\n0.496876 0.750232 0.001533 Li\n0.503118 0.756953 0.498842 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.219600 0.389757 0.729230 O\n0.241214 0.354368 0.232924 O\n0.229814 0.861926 0.226754 O\n0.214887 0.864996 0.755955 O\n0.785113 0.135004 0.244045 O\n0.770186 0.138074 0.773246 O\n0.758786 0.645632 0.767076 O\n0.780400 0.610243 0.270770 O\n",
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{
"id": "mp-1005831",
"created_at": "2022-09-04T14:47:59.747446Z",
"structure_string": "Tb4 Co6 Ge10\n1.0\n5.895580 5.549014 0.000000\n-5.895580 5.549014 0.000000\n0.000000 2.821650 4.991253\nTb Co Ge\n4 6 10\ndirect\n0.592866 0.871489 0.767158 Tb\n0.128511 0.407134 0.732842 Tb\n0.407134 0.128511 0.232842 Tb\n0.871489 0.592866 0.267158 Tb\n0.542175 0.260755 0.617275 Co\n0.739245 0.457825 0.882725 Co\n0.457825 0.739245 0.382725 Co\n0.260755 0.542175 0.117275 Co\n0.997823 0.002177 0.750000 Co\n0.002177 0.997823 0.250000 Co\n0.492445 0.507555 0.750000 Ge\n0.507555 0.492445 0.250000 Ge\n0.261575 0.077322 0.828088 Ge\n0.922678 0.738425 0.671912 Ge\n0.738425 0.922678 0.171912 Ge\n0.077322 0.261575 0.328088 Ge\n0.785169 0.214831 0.750000 Ge\n0.214831 0.785169 0.250000 Ge\n0.225844 0.774156 0.750000 Ge\n0.774156 0.225844 0.250000 Ge\n",
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{
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"structure_string": "Li22 Mn12 O32\n1.0\n8.236040 0.000000 0.000000\n0.016375 8.290717 0.000000\n0.032004 0.068618 8.631977\nLi Mn O\n22 12 32\ndirect\n0.235828 0.239814 0.995036 Li\n0.998772 0.991868 0.008655 Li\n0.308359 0.441430 0.178483 Li\n0.980742 0.757539 0.227891 Li\n0.783949 0.004896 0.232643 Li\n0.004809 0.249887 0.250951 Li\n0.506002 0.258658 0.233454 Li\n0.153432 0.592609 0.350531 Li\n0.592598 0.078825 0.407994 Li\n0.990577 0.492394 0.526126 Li\n0.266573 0.743315 0.517383 Li\n0.503758 0.497243 0.505671 Li\n0.775141 0.274318 0.537318 Li\n0.438547 0.939588 0.587874 Li\n0.753448 0.503729 0.753166 Li\n0.755540 0.998893 0.755617 Li\n0.006686 0.237062 0.754372 Li\n0.242735 0.002468 0.792188 Li\n0.513559 0.728405 0.788299 Li\n0.249737 0.742455 0.006819 Li\n0.522227 0.503939 0.993614 Li\n0.756916 0.752874 0.010179 Li\n0.755849 0.487147 0.262807 Mn\n0.506108 0.741587 0.249488 Mn\n0.256889 0.252613 0.494709 Mn\n0.753556 0.747878 0.501323 Mn\n0.255260 0.502680 0.752003 Mn\n0.503205 0.252923 0.754848 Mn\n0.753813 0.248325 0.001347 Mn\n0.503649 0.997128 0.002234 Mn\n0.253118 0.995699 0.246218 Mn\n0.006653 0.751031 0.754651 Mn\n0.002264 0.497500 0.004846 Mn\n0.007538 0.994355 0.495913 Mn\n0.747238 0.014199 0.002446 O\n0.764467 0.484182 0.003297 O\n0.258317 0.997910 0.023411 O\n0.513799 0.743439 0.026858 O\n0.986294 0.494269 0.255396 O\n0.749209 0.247249 0.231010 O\n0.493676 0.982676 0.233551 O\n0.516822 0.510422 0.252751 O\n0.272263 0.756436 0.254194 O\n0.742053 0.743827 0.267525 O\n0.259538 0.226767 0.253362 O\n0.022104 0.994238 0.263484 O\n0.754289 0.516740 0.503289 O\n0.776109 0.986811 0.491653 O\n0.244234 0.993611 0.477368 O\n0.519871 0.756879 0.481646 O\n0.248501 0.497356 0.525452 O\n0.994066 0.757236 0.488730 O\n0.018162 0.227717 0.506764 O\n0.488327 0.245365 0.503097 O\n0.012824 0.982212 0.724530 O\n0.762907 0.750224 0.723464 O\n0.262384 0.263104 0.748900 O\n0.253511 0.737109 0.748654 O\n0.488314 0.492105 0.756504 O\n0.017404 0.515630 0.749588 O\n0.739736 0.252881 0.769470 O\n0.492889 0.011157 0.780963 O\n0.238970 0.493339 0.978853 O\n0.995538 0.736399 0.999776 O\n0.519128 0.255525 0.007630 O\n0.988655 0.255598 0.993993 O\n",
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"formula_full": "Li22 Mn12 O32",
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"spacegroup": 1
},
{
"id": "mp-1189518",
"created_at": "2022-09-04T14:47:59.784269Z",
"structure_string": "Tm10 Pb6\n1.0\n0.000000 0.000000 -6.538691\n-4.467263 -7.737527 0.000000\n-4.470693 7.739507 0.000000\nTm Pb\n10 6\ndirect\n0.499999 0.333354 0.666766 Tm\n0.499999 0.666588 0.333234 Tm\n0.999999 0.666646 0.333234 Tm\n0.999999 0.333412 0.666766 Tm\n0.750003 0.238819 0.000000 Tm\n0.749999 0.761129 0.761208 Tm\n0.749999 0.999921 0.238792 Tm\n0.250003 0.761181 0.000000 Tm\n0.249999 0.238871 0.238792 Tm\n0.249999 0.000079 0.761208 Tm\n0.749995 0.605561 0.000000 Pb\n0.750003 0.394396 0.394303 Pb\n0.750003 0.000093 0.605697 Pb\n0.249995 0.394439 0.000000 Pb\n0.250003 0.605604 0.605697 Pb\n0.250003 0.999907 0.394303 Pb\n",
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"formula_full": "Tm10 Pb6",
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}