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{
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{
"id": "mp-1177905",
"created_at": "2022-09-04T14:39:07.760975Z",
"structure_string": "Li16 Mn8 P16 O56\n1.0\n5.163257 -8.943023 0.000000\n5.163257 8.943023 0.000000\n0.000000 0.000000 13.647264\nLi Mn P O\n16 8 16 56\ndirect\n0.164117 0.831783 0.171312 Li\n0.167426 0.834275 0.673959 Li\n0.001336 0.499092 0.378379 Li\n0.666667 0.333333 0.678060 Li\n0.666667 0.333333 0.255433 Li\n0.832057 0.167844 0.880494 Li\n0.497756 0.998664 0.378379 Li\n0.168217 0.332334 0.171312 Li\n0.165725 0.333150 0.673959 Li\n0.333333 0.666667 0.878763 Li\n0.667666 0.835883 0.171312 Li\n0.000000 0.000000 0.379439 Li\n0.666850 0.832574 0.673959 Li\n0.832156 0.664213 0.880494 Li\n0.500908 0.502244 0.378379 Li\n0.335787 0.167943 0.880494 Li\n0.166073 0.833337 0.981405 Mn\n0.166187 0.832112 0.482853 Mn\n0.666667 0.333333 0.995489 Mn\n0.666667 0.333333 0.487265 Mn\n0.166663 0.332736 0.981405 Mn\n0.167888 0.334075 0.482853 Mn\n0.667264 0.833927 0.981405 Mn\n0.665925 0.833813 0.482853 Mn\n0.999547 0.499412 0.857820 P\n0.000268 0.500242 0.622584 P\n0.835462 0.166604 0.118838 P\n0.499864 0.000453 0.857820 P\n0.499974 0.999732 0.622584 P\n0.830931 0.166366 0.354040 P\n0.333333 0.666667 0.121779 P\n0.333333 0.666667 0.357131 P\n0.000000 0.000000 0.856925 P\n0.000000 0.000000 0.621836 P\n0.833396 0.668858 0.118838 P\n0.500588 0.500136 0.857820 P\n0.499758 0.500026 0.622584 P\n0.833634 0.664566 0.354040 P\n0.331142 0.164538 0.118838 P\n0.335434 0.169069 0.354040 P\n0.119072 0.658670 0.593905 O\n0.139764 0.646378 0.887532 O\n0.852727 0.491224 0.887550 O\n0.841124 0.460873 0.594615 O\n0.001175 0.499797 0.740783 O\n0.818640 0.307299 0.377548 O\n0.803119 0.289814 0.092440 O\n0.038440 0.380751 0.592809 O\n0.008187 0.360075 0.886986 O\n0.619749 0.158876 0.594615 O\n0.638497 0.147273 0.887550 O\n0.351889 0.991813 0.886986 O\n0.342311 0.961560 0.592809 O\n0.830591 0.159973 0.238905 O\n0.498622 0.998825 0.740783 O\n0.993870 0.200858 0.094118 O\n0.977709 0.177030 0.387984 O\n0.692253 0.021559 0.387916 O\n0.713821 0.009126 0.090431 O\n0.325499 0.805805 0.387974 O\n0.294024 0.785938 0.094086 O\n0.539597 0.880928 0.593905 O\n0.506615 0.860236 0.887532 O\n0.118846 0.158595 0.593229 O\n0.140579 0.146017 0.886827 O\n0.853983 0.994562 0.886827 O\n0.841405 0.960252 0.593229 O\n0.333333 0.666667 0.241276 O\n0.000000 0.000000 0.740242 O\n0.491914 0.705976 0.094086 O\n0.480305 0.674501 0.387974 O\n0.194195 0.519695 0.387974 O\n0.214062 0.508086 0.094086 O\n0.822970 0.800679 0.387984 O\n0.799142 0.793013 0.094118 O\n0.039748 0.881154 0.593229 O\n0.005438 0.859421 0.886827 O\n0.619249 0.657689 0.592809 O\n0.639925 0.648111 0.886986 O\n0.353622 0.493385 0.887532 O\n0.341330 0.460403 0.593905 O\n0.840027 0.670619 0.238905 O\n0.500203 0.501378 0.740783 O\n0.990874 0.704695 0.090431 O\n0.978441 0.670694 0.387916 O\n0.692701 0.511341 0.377548 O\n0.710186 0.513305 0.092440 O\n0.329306 0.307747 0.387916 O\n0.295305 0.286179 0.090431 O\n0.539127 0.380251 0.594615 O\n0.508776 0.361503 0.887550 O\n0.329381 0.169409 0.238905 O\n0.486695 0.196881 0.092440 O\n0.488659 0.181360 0.377548 O\n0.199321 0.022291 0.387984 O\n0.206987 0.006130 0.094118 O\n",
"nsites": 96,
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"elements": [
"Li",
"Mn",
"P",
"O"
],
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"density": 2.5588130774587206,
"density_atomic": 0.07617063117777248,
"volume": 1260.3282724013186,
"volume_molar": 7.906119021050378,
"formula_full": "Li16 Mn8 P16 O56",
"formula_reduced": "Li2MnP2O7",
"formula_anonymous": "AB2C2D7",
"energy": -717.1167491900001,
"energy_per_atom": -7.469966137395834,
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"updated_at": "2021-11-28T01:34:31.685000Z",
"spacegroup": 143
},
{
"id": "mp-541468",
"created_at": "2022-09-04T14:39:07.772571Z",
"structure_string": "Mn4 P8 Pb4 O28\n1.0\n8.585113 0.000000 0.000000\n0.000000 5.489513 0.000000\n0.000000 5.443594 13.096152\nMn P Pb O\n4 8 4 28\ndirect\n0.850720 0.723450 0.603002 Mn\n0.350720 0.276550 0.896998 Mn\n0.149280 0.276550 0.396998 Mn\n0.649280 0.723450 0.103002 Mn\n0.794435 0.335597 0.478995 P\n0.294435 0.664403 0.021005 P\n0.205565 0.664403 0.521005 P\n0.705565 0.335597 0.978995 P\n0.537845 0.423162 0.332032 P\n0.037845 0.576838 0.167968 P\n0.462155 0.576838 0.667968 P\n0.962155 0.423162 0.832032 P\n0.677748 0.022056 0.774686 Pb\n0.177748 0.977944 0.725314 Pb\n0.322252 0.977944 0.225314 Pb\n0.822252 0.022056 0.274686 Pb\n0.828204 0.614722 0.473679 O\n0.328204 0.385278 0.026321 O\n0.171796 0.385278 0.526321 O\n0.671796 0.614722 0.973679 O\n0.800666 0.119704 0.587180 O\n0.300666 0.880296 0.912820 O\n0.199334 0.880296 0.412820 O\n0.699334 0.119704 0.087180 O\n0.896556 0.261300 0.404404 O\n0.396556 0.738700 0.095596 O\n0.103444 0.738700 0.595596 O\n0.603444 0.261300 0.904404 O\n0.614010 0.329324 0.444664 O\n0.114010 0.670676 0.055336 O\n0.385990 0.670676 0.555336 O\n0.885990 0.329324 0.944664 O\n0.365663 0.472882 0.345376 O\n0.865663 0.527118 0.154624 O\n0.634337 0.527118 0.654624 O\n0.134337 0.472882 0.845376 O\n0.616751 0.684092 0.263274 O\n0.116751 0.315908 0.236726 O\n0.383249 0.315908 0.736726 O\n0.883249 0.684092 0.763274 O\n0.565070 0.204015 0.291723 O\n0.065070 0.795985 0.208277 O\n0.434930 0.795985 0.708277 O\n0.934930 0.204015 0.791723 O\n",
"nsites": 44,
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"elements": [
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"O"
],
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"density": 4.693027298120475,
"density_atomic": 0.071290085517338,
"volume": 617.1966225135058,
"volume_molar": 8.44737485766572,
"formula_full": "Mn4 P8 Pb4 O28",
"formula_reduced": "MnP2PbO7",
"formula_anonymous": "ABC2D7",
"energy": -343.94734967,
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"updated_at": "2021-11-28T01:34:29.830000Z",
"spacegroup": 14
},
{
"id": "mp-859104",
"created_at": "2022-09-04T14:39:07.894944Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n7.208244 0.000000 0.000000\n0.000000 9.072108 0.000000\n0.000000 0.000000 11.773325\nLi Ni P O\n4 4 12 36\ndirect\n0.750000 0.958482 0.021957 Li\n0.750000 0.458482 0.478043 Li\n0.250000 0.541518 0.521957 Li\n0.250000 0.041518 0.978043 Li\n0.750000 0.520177 0.708787 Ni\n0.750000 0.020177 0.791213 Ni\n0.250000 0.979823 0.208787 Ni\n0.250000 0.479823 0.291213 Ni\n0.957835 0.752099 0.347962 P\n0.957835 0.252099 0.152038 P\n0.750000 0.306893 0.953228 P\n0.750000 0.806893 0.546772 P\n0.542165 0.252099 0.152038 P\n0.542165 0.752099 0.347962 P\n0.457835 0.247901 0.652038 P\n0.457835 0.747901 0.847962 P\n0.250000 0.193107 0.453228 P\n0.250000 0.693107 0.046772 P\n0.042165 0.247901 0.652038 P\n0.042165 0.747901 0.847962 P\n0.970435 0.647755 0.758106 O\n0.970435 0.147755 0.741894 O\n0.938739 0.886120 0.882244 O\n0.938739 0.386120 0.617756 O\n0.922183 0.346292 0.036821 O\n0.922183 0.846292 0.463179 O\n0.750000 0.698486 0.312240 O\n0.750000 0.408153 0.855965 O\n0.750000 0.908153 0.644035 O\n0.750000 0.140873 0.938247 O\n0.750000 0.198486 0.187760 O\n0.750000 0.640873 0.561753 O\n0.577817 0.346292 0.036821 O\n0.577817 0.846292 0.463179 O\n0.561261 0.886120 0.882244 O\n0.561261 0.386120 0.617756 O\n0.529565 0.647755 0.758106 O\n0.529565 0.147755 0.741894 O\n0.470435 0.852245 0.258106 O\n0.470435 0.352245 0.241894 O\n0.438739 0.113880 0.117756 O\n0.438739 0.613880 0.382244 O\n0.422183 0.153708 0.536821 O\n0.422183 0.653708 0.963179 O\n0.250000 0.859127 0.061753 O\n0.250000 0.591847 0.144035 O\n0.250000 0.359127 0.438247 O\n0.250000 0.091847 0.355965 O\n0.250000 0.301514 0.687760 O\n0.250000 0.801514 0.812240 O\n0.077817 0.153708 0.536821 O\n0.077817 0.653708 0.963179 O\n0.061261 0.613880 0.382244 O\n0.061261 0.113880 0.117756 O\n0.029565 0.352245 0.241894 O\n0.029565 0.852245 0.258106 O\n",
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],
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"formula_full": "Li4 Ni4 P12 O36",
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"spacegroup": 62
},
{
"id": "mp-1197902",
"created_at": "2022-09-04T14:39:07.924591Z",
"structure_string": "H28 Pb12 C16 O26\n1.0\n7.357926 0.000000 0.000000\n-0.094670 11.885058 0.000000\n-2.563284 -5.296783 12.591895\nH Pb C O\n28 12 16 26\ndirect\n0.284154 0.551279 0.341895 H\n0.715846 0.448721 0.658105 H\n0.065634 0.540978 0.336588 H\n0.934366 0.459022 0.663412 H\n0.758320 0.488272 0.474503 H\n0.241680 0.511728 0.525497 H\n0.867915 0.619308 0.470193 H\n0.132085 0.380692 0.529807 H\n0.630326 0.617459 0.486149 H\n0.369674 0.382541 0.513851 H\n0.512198 0.134270 0.320443 H\n0.487802 0.865730 0.679557 H\n0.570004 0.293210 0.365909 H\n0.429996 0.706790 0.634091 H\n0.332983 0.236239 0.342443 H\n0.667017 0.763761 0.657557 H\n0.925905 0.860479 0.503142 H\n0.074095 0.139521 0.496858 H\n0.148990 0.930118 0.512210 H\n0.851010 0.069882 0.487790 H\n0.135959 0.800990 0.544146 H\n0.864041 0.199010 0.455854 H\n0.615039 0.230002 0.631684 H\n0.384961 0.769998 0.368316 H\n0.576570 0.101962 0.663751 H\n0.423430 0.898038 0.336249 H\n0.384172 0.181622 0.633472 H\n0.615828 0.818378 0.366528 H\n0.659978 0.411545 0.083086 Pb\n0.340022 0.588455 0.916914 Pb\n0.931337 0.220081 0.208908 Pb\n0.068663 0.779919 0.791092 Pb\n0.144589 0.408462 0.070291 Pb\n0.855411 0.591538 0.929709 Pb\n0.860180 0.089594 0.919255 Pb\n0.139820 0.910406 0.080745 Pb\n0.049564 0.277792 0.780204 Pb\n0.950436 0.722208 0.219796 Pb\n0.334681 0.090613 0.913556 Pb\n0.665319 0.909387 0.086444 Pb\n0.668865 0.511560 0.327868 C\n0.331135 0.488440 0.672132 C\n0.735354 0.563829 0.447237 C\n0.264646 0.436171 0.552763 C\n0.439002 0.204966 0.199714 C\n0.560998 0.795034 0.800286 C\n0.463514 0.219163 0.314315 C\n0.536486 0.780837 0.685685 C\n0.073389 0.967017 0.663979 C\n0.926611 0.032983 0.336021 C\n0.068702 0.884696 0.548620 C\n0.931298 0.115304 0.451380 C\n0.563121 0.274129 0.789137 C\n0.436879 0.725871 0.210863 C\n0.530817 0.192542 0.671912 C\n0.469183 0.807458 0.328088 C\n0.891138 0.283712 0.075480 O\n0.108862 0.716288 0.924520 O\n0.888994 0.033720 0.077187 O\n0.111006 0.966280 0.922813 O\n0.105360 0.463131 0.917378 O\n0.894640 0.536869 0.082622 O\n0.107818 0.217139 0.919461 O\n0.892182 0.782861 0.080539 O\n0.178972 0.596920 0.366730 O\n0.821028 0.403080 0.633270 O\n0.798243 0.485772 0.272219 O\n0.201757 0.514228 0.727781 O\n0.498795 0.492929 0.287005 O\n0.501205 0.507071 0.712995 O\n0.275598 0.193743 0.144610 O\n0.724402 0.806257 0.855390 O\n0.582920 0.198724 0.158396 O\n0.417080 0.801276 0.841604 O\n0.425971 0.309647 0.833863 O\n0.574029 0.690353 0.166137 O\n0.731417 0.302449 0.841415 O\n0.268583 0.697551 0.158585 O\n0.237915 0.000753 0.722657 O\n0.762085 0.999247 0.277343 O\n0.923942 0.996445 0.695622 O\n0.076058 0.003555 0.304378 O\n",
"nsites": 82,
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"C",
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],
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"formula_full": "H28 Pb12 C16 O26",
"formula_reduced": "H14Pb6C8O13",
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},
{
"id": "mp-29825",
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"structure_string": "K12 Si12 O30\n1.0\n5.710772 8.337630 0.000000\n-5.710772 8.337630 0.000000\n0.000000 4.463709 9.061214\nK Si O\n12 12 30\ndirect\n0.615235 0.099185 0.929918 K\n0.099185 0.615235 0.429918 K\n0.286227 0.834609 0.623912 K\n0.834609 0.286227 0.123912 K\n0.231052 0.202634 0.021207 K\n0.202634 0.231052 0.521207 K\n0.435129 0.961246 0.783306 K\n0.961246 0.435129 0.283306 K\n0.637935 0.683730 0.966439 K\n0.683730 0.637935 0.466439 K\n0.675997 0.144106 0.520560 K\n0.144106 0.675997 0.020560 K\n0.514000 0.486798 0.325960 Si\n0.845773 0.384894 0.736909 Si\n0.384894 0.845773 0.236909 Si\n0.993970 0.045261 0.874851 Si\n0.045261 0.993970 0.374851 Si\n0.874304 0.909824 0.221074 Si\n0.909824 0.874304 0.721074 Si\n0.026028 0.522072 0.824169 Si\n0.522072 0.026028 0.324169 Si\n0.396850 0.360736 0.167067 Si\n0.360736 0.396850 0.667067 Si\n0.486798 0.514000 0.825960 Si\n0.883556 0.474547 0.823748 O\n0.030280 0.481776 0.989792 O\n0.481776 0.030280 0.489792 O\n0.436080 0.176863 0.217180 O\n0.176863 0.436080 0.717180 O\n0.938414 0.923432 0.847093 O\n0.923432 0.938414 0.347093 O\n0.234116 0.439621 0.242749 O\n0.439621 0.234116 0.742749 O\n0.929762 0.415942 0.566901 O\n0.415942 0.929762 0.066901 O\n0.904718 0.738306 0.246360 O\n0.209479 0.872550 0.339163 O\n0.872550 0.209479 0.839163 O\n0.998755 0.965582 0.557748 O\n0.965582 0.998755 0.057748 O\n0.393653 0.432614 0.484613 O\n0.432614 0.393653 0.984613 O\n0.407285 0.521062 0.702600 O\n0.521062 0.407285 0.202600 O\n0.041365 0.159679 0.286207 O\n0.159679 0.041365 0.786207 O\n0.676928 0.444667 0.339169 O\n0.444667 0.676928 0.839169 O\n0.442080 0.664760 0.263280 O\n0.664760 0.442080 0.763280 O\n0.474547 0.883556 0.323748 O\n0.699470 0.007881 0.233357 O\n0.007881 0.699470 0.733357 O\n0.738306 0.904718 0.746360 O\n",
"nsites": 54,
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"elements": [
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],
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"formula_full": "K12 Si12 O30",
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{
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