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{
"id": "mp-1244874",
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"structure_string": "Al40 O60\n1.0\n10.160777 -0.213908 -0.415544\n-0.220868 10.346568 -0.266681\n-0.450143 -0.251745 10.536493\nAl O\n40 60\ndirect\n0.397691 0.555422 0.355223 Al\n0.391708 0.018130 0.558085 Al\n0.819816 0.767483 0.603279 Al\n0.018315 0.652530 0.906485 Al\n0.528800 0.726434 0.917822 Al\n0.898689 0.190471 0.713796 Al\n0.347158 0.317820 0.551757 Al\n0.094959 0.932507 0.982795 Al\n0.286420 0.769187 0.018057 Al\n0.959866 0.498321 0.668183 Al\n0.880993 0.692878 0.308473 Al\n0.684803 0.254881 0.112562 Al\n0.777472 0.954827 0.175139 Al\n0.493688 0.766530 0.601477 Al\n0.211691 0.838540 0.714142 Al\n0.961439 0.170355 0.007942 Al\n0.788101 0.389883 0.887118 Al\n0.907676 0.190298 0.299623 Al\n0.531733 0.971824 0.363706 Al\n0.382311 0.272138 0.019537 Al\n0.439411 0.257357 0.309943 Al\n0.822585 0.929000 0.873956 Al\n0.604423 0.711284 0.222515 Al\n0.193033 0.907400 0.295262 Al\n0.234650 0.583882 0.545282 Al\n0.119823 0.163165 0.516215 Al\n0.661442 0.017211 0.672830 Al\n0.454007 0.521626 0.076947 Al\n0.744357 0.454158 0.364431 Al\n0.770559 0.648932 0.012182 Al\n0.129123 0.463971 0.054015 Al\n0.683663 0.639383 0.750300 Al\n0.267862 0.541739 0.788838 Al\n0.179787 0.258875 0.229903 Al\n0.155031 0.222701 0.841381 Al\n0.059628 0.455422 0.370563 Al\n0.488376 0.230916 0.781514 Al\n0.017526 0.886892 0.461424 Al\n0.548418 0.011609 0.971032 Al\n0.678493 0.309019 0.622911 Al\n0.612825 0.879370 0.252125 O\n0.461419 0.146824 0.932972 O\n0.801922 0.909871 0.693786 O\n0.509863 0.690766 0.754047 O\n0.069634 0.319148 0.954369 O\n0.067212 0.194547 0.677771 O\n0.285859 0.155736 0.581791 O\n0.657886 0.287617 0.799109 O\n0.888097 0.991133 0.045751 O\n0.432024 0.638708 0.214677 O\n0.507631 0.096749 0.675842 O\n0.107776 0.023834 0.407425 O\n0.757595 0.152353 0.608243 O\n0.760594 0.418020 0.526504 O\n0.563949 0.921607 0.528401 O\n0.599850 0.634643 0.061836 O\n0.809998 0.762574 0.161790 O\n0.817914 0.285900 0.018357 O\n0.687259 0.526197 0.869192 O\n0.331573 0.206383 0.165904 O\n0.907156 0.549053 0.987950 O\n0.212419 0.848212 0.883231 O\n0.151946 0.640484 0.033994 O\n0.544087 0.360217 0.077485 O\n0.357815 0.882473 0.645484 O\n0.236372 0.674817 0.690282 O\n0.658937 0.695101 0.591480 O\n0.100539 0.407452 0.205973 O\n0.285463 0.447356 0.639672 O\n0.375617 0.617298 0.934593 O\n0.654763 0.078528 0.106274 O\n0.304436 0.425216 0.062711 O\n0.054996 0.522017 0.537928 O\n0.881980 0.363950 0.744742 O\n0.715360 0.765712 0.900397 O\n0.227105 0.525314 0.383204 O\n0.766998 0.299063 0.268863 O\n0.398534 0.658267 0.494366 O\n0.202708 0.889792 0.125440 O\n0.695938 0.612277 0.320334 O\n0.068032 0.786602 0.330331 O\n0.028032 0.170317 0.179242 O\n0.969554 0.816641 0.906732 O\n0.506875 0.331476 0.617315 O\n0.024978 0.275654 0.417709 O\n0.352501 0.944748 0.380395 O\n0.847464 0.033255 0.316775 O\n0.500642 0.419567 0.343089 O\n0.090783 0.529948 0.807317 O\n0.073401 0.885226 0.620726 O\n0.870285 0.639426 0.711503 O\n0.896665 0.103040 0.848538 O\n0.910107 0.526671 0.321574 O\n0.459591 0.858936 0.999400 O\n0.319860 0.300429 0.841429 O\n0.133027 0.092729 0.946425 O\n0.866893 0.792415 0.451725 O\n0.535734 0.139396 0.371488 O\n0.283545 0.277035 0.385300 O\n0.651711 0.988516 0.847325 O\n",
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"elements": [
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"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
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"energy": -765.4094185,
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"updated_at": "2021-11-28T01:34:24.725000Z",
"spacegroup": 1
},
{
"id": "mp-763927",
"created_at": "2022-09-04T14:39:10.206234Z",
"structure_string": "V6 O7 F5\n1.0\n4.699204 0.000000 0.000000\n0.093244 5.655402 0.000000\n0.092634 0.527878 7.738932\nV O F\n6 7 5\ndirect\n0.480605 0.848993 0.669037 V\n0.491131 0.493801 0.997165 V\n0.530788 0.169592 0.337839 V\n0.028902 0.326114 0.663459 V\n0.937775 0.663721 0.329112 V\n0.005042 0.004212 0.002609 V\n0.810615 0.375384 0.434985 O\n0.805876 0.697074 0.106418 O\n0.690107 0.201591 0.104722 O\n0.709201 0.858071 0.441484 O\n0.314287 0.131945 0.561440 O\n0.305829 0.792887 0.895895 O\n0.191515 0.295592 0.895760 O\n0.802946 0.037867 0.765797 F\n0.702473 0.537957 0.756430 F\n0.291229 0.471993 0.241077 F\n0.201370 0.958683 0.240654 F\n0.200307 0.634522 0.556115 F\n",
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"elements": [
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],
"chemical_system": "F-O-V",
"density": 4.138949042624649,
"density_atomic": 0.0875192716068597,
"volume": 205.66898774999828,
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"formula_full": "V6 O7 F5",
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"formula_anonymous": "A5B6C7",
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{
"id": "mp-1233857",
"created_at": "2022-09-04T14:39:10.419046Z",
"structure_string": "Mg1 Ag14 Pb6 O18\n1.0\n-3.120316 5.302003 6.456388\n3.199218 5.342992 -6.451850\n-6.058427 -0.050308 -6.336214\nMg Ag Pb O\n1 14 6 18\ndirect\n0.475171 0.961311 0.567180 Mg\n0.842960 0.160584 0.680057 Ag\n0.170168 0.322520 0.841748 Ag\n0.700891 0.828356 0.872592 Ag\n0.328774 0.161029 0.167195 Ag\n0.104132 0.920674 0.940566 Ag\n0.255842 0.718035 0.786609 Ag\n0.419466 0.585895 0.591357 Ag\n0.593985 0.407198 0.416816 Ag\n0.750543 0.233021 0.262546 Ag\n0.909086 0.060900 0.090153 Ag\n0.003122 0.488133 0.516397 Ag\n0.832082 0.642992 0.194219 Ag\n0.157780 0.820056 0.345462 Ag\n0.497902 0.491412 0.007334 Ag\n0.503181 0.162525 0.835208 Pb\n0.834138 0.490406 0.846623 Pb\n0.172722 0.160219 0.504109 Pb\n0.842368 0.827583 0.524037 Pb\n0.166553 0.486898 0.180955 Pb\n0.503797 0.827124 0.195797 Pb\n0.774080 0.219632 0.864193 O\n0.562621 0.431662 0.817959 O\n0.902769 0.098686 0.492113 O\n0.233732 0.140538 0.776054 O\n0.877821 0.761644 0.797855 O\n0.481562 0.910215 0.806525 O\n0.103313 0.502429 0.906382 O\n0.441112 0.176342 0.547093 O\n0.816060 0.555363 0.572995 O\n0.518007 0.109795 0.103857 O\n0.191056 0.425915 0.456060 O\n0.895842 0.463991 0.122462 O\n0.564256 0.833896 0.477119 O\n0.140409 0.217158 0.231904 O\n0.788391 0.837544 0.257222 O\n0.430994 0.541413 0.198503 O\n0.121643 0.892710 0.538419 O\n0.215380 0.750489 0.163740 O\n",
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],
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"volume": 629.325554415033,
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"formula_full": "Mg1 Ag14 Pb6 O18",
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{
"id": "mp-1234773",
"created_at": "2022-09-04T14:39:10.350158Z",
"structure_string": "Ca1 V8 O8 F8\n1.0\n-4.900790 -0.036611 0.045257\n0.119030 5.053303 -9.580064\n-0.010127 -4.842408 -3.086309\nCa V O F\n1 8 8 8\ndirect\n0.516787 0.868587 0.878726 Ca\n0.478383 0.269056 0.729887 V\n0.502975 0.008123 0.451787 V\n0.536043 0.703357 0.312911 V\n0.492764 0.504433 0.007181 V\n0.977062 0.241317 0.237349 V\n0.012909 0.745639 0.760619 V\n0.986820 0.473569 0.519879 V\n0.026582 0.034252 0.967326 V\n0.803330 0.315686 0.526135 O\n0.800608 0.081918 0.231354 O\n0.657188 0.817401 0.532501 O\n0.709663 0.549941 0.287576 O\n0.309361 0.431997 0.729531 O\n0.349661 0.677890 0.001838 O\n0.143198 0.938186 0.715434 O\n0.202777 0.191142 0.949196 O\n0.809420 0.564588 0.790025 F\n0.859120 0.800498 0.086682 F\n0.670818 0.082124 0.757067 F\n0.694471 0.331761 0.015079 F\n0.295482 0.940049 0.183185 F\n0.299550 0.183991 0.449488 F\n0.181887 0.652968 0.484352 F\n0.197030 0.416528 0.228223 F\n",
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"elements": [
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"density_atomic": 0.08230650471775268,
"volume": 303.74270035801624,
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"formula_full": "Ca1 V8 O8 F8",
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{
"id": "mp-781623",
"created_at": "2022-09-04T14:39:10.267712Z",
"structure_string": "Li5 Mn10 B10 O30\n1.0\n5.287823 0.000000 0.000000\n2.323350 5.291010 0.000000\n0.261949 0.176713 22.100697\nLi Mn B O\n5 10 10 30\ndirect\n0.384205 0.051947 0.387634 Li\n0.021127 0.146446 0.812155 Li\n0.985717 0.851094 0.188371 Li\n0.579596 0.652720 0.988471 Li\n0.617343 0.947353 0.612651 Li\n0.521736 0.133174 0.878812 Mn\n0.272074 0.277514 0.523540 Mn\n0.877557 0.066153 0.322250 Mn\n0.328559 0.523689 0.278861 Mn\n0.928936 0.322573 0.077640 Mn\n0.075196 0.668327 0.921177 Mn\n0.672291 0.477678 0.723042 Mn\n0.123214 0.934597 0.678273 Mn\n0.724384 0.723644 0.477207 Mn\n0.478065 0.867250 0.122955 Mn\n0.576217 0.000730 0.747804 B\n0.223658 0.398092 0.654342 B\n0.825798 0.194229 0.450677 B\n0.376564 0.403023 0.145954 B\n0.971628 0.204235 0.944448 B\n0.023840 0.799650 0.052452 B\n0.627674 0.596970 0.856363 B\n0.173708 0.805980 0.549617 B\n0.775263 0.602718 0.346087 B\n0.423983 0.997624 0.252184 B\n0.003834 0.122423 0.401949 O\n0.402981 0.057439 0.796042 O\n0.479802 0.121372 0.301750 O\n0.027115 0.301026 0.668225 O\n0.606901 0.118864 0.457661 O\n0.174323 0.295977 0.932624 O\n0.801269 0.068339 0.743371 O\n0.351851 0.227498 0.105086 O\n0.945759 0.042555 0.898658 O\n0.401542 0.313461 0.606299 O\n0.203050 0.487814 0.193563 O\n0.796215 0.284695 0.991549 O\n0.251171 0.571446 0.694908 O\n0.876350 0.337991 0.495032 O\n0.419238 0.515216 0.867080 O\n0.573466 0.500895 0.131306 O\n0.130022 0.655746 0.505394 O\n0.750637 0.427891 0.305241 O\n0.195822 0.742313 0.003418 O\n0.803464 0.514286 0.808820 O\n0.597373 0.687276 0.393070 O\n0.077962 0.924022 0.102320 O\n0.664207 0.749283 0.902506 O\n0.196691 0.935351 0.256415 O\n0.799343 0.732229 0.057164 O\n0.390889 0.886996 0.541950 O\n0.973076 0.699892 0.332405 O\n0.524473 0.876109 0.697517 O\n0.602283 0.931472 0.203906 O\n0.997072 0.877485 0.598059 O\n",
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"elements": [
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"volume": 618.3316292174699,
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"formula_full": "Li5 Mn10 B10 O30",
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{
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"structure_string": "Li8 Zn8 B8 O24\n1.0\n5.082049 0.000000 0.000000\n-0.014874 8.859268 0.000000\n-0.081205 -0.002639 11.221704\nLi Zn B O\n8 8 8 24\ndirect\n0.675386 0.014506 0.166377 Li\n0.348312 0.997881 0.897597 Li\n0.336074 0.002560 0.352538 Li\n0.824336 0.509519 0.333115 Li\n0.103767 0.491515 0.725603 Li\n0.165178 0.509142 0.152855 Li\n0.152164 0.506343 0.534286 Li\n0.660874 0.993502 0.672366 Li\n0.854948 0.169118 0.890570 Zn\n0.160441 0.162420 0.621020 Zn\n0.661826 0.345010 0.101907 Zn\n0.344232 0.325716 0.352666 Zn\n0.651432 0.666414 0.650265 Zn\n0.839730 0.837705 0.394693 Zn\n0.366487 0.654729 0.908374 Zn\n0.150368 0.839307 0.112059 Zn\n0.843638 0.168852 0.371341 B\n0.167341 0.170796 0.129892 B\n0.658018 0.335592 0.625407 B\n0.345429 0.326611 0.885095 B\n0.663813 0.672646 0.133741 B\n0.844597 0.831145 0.874178 B\n0.340007 0.670429 0.367193 B\n0.152092 0.826342 0.623001 B\n0.704981 0.036586 0.348857 O\n0.903272 0.169231 0.098791 O\n0.310494 0.038151 0.130928 O\n0.780745 0.198195 0.649136 O\n0.723015 0.307040 0.356964 O\n0.223123 0.191134 0.854126 O\n0.110663 0.161764 0.404135 O\n0.605209 0.325821 0.925177 O\n0.810660 0.467015 0.620775 O\n0.293435 0.306467 0.162221 O\n0.383855 0.344865 0.609500 O\n0.798830 0.539350 0.153757 O\n0.210801 0.460463 0.878434 O\n0.713564 0.700040 0.838146 O\n0.605227 0.665386 0.388929 O\n0.196947 0.533274 0.364018 O\n0.397154 0.664517 0.097025 O\n0.781883 0.810743 0.147284 O\n0.881788 0.835310 0.592795 O\n0.263916 0.682755 0.637603 O\n0.207217 0.804737 0.348024 O\n0.712356 0.967548 0.863138 O\n0.105617 0.828095 0.916793 O\n0.297220 0.956626 0.637037 O\n",
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"elements": [
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"B",
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],
"chemical_system": "B-Li-O-Zn",
"density": 3.448596211927427,
"density_atomic": 0.095004842145149,
"volume": 505.2374059699536,
"volume_molar": 6.338772449934011,
"formula_full": "Li8 Zn8 B8 O24",
"formula_reduced": "LiZnBO3",
"formula_anonymous": "ABCD3",
"energy": -313.08350484,
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"updated_at": "2021-11-28T01:34:34.434000Z",
"spacegroup": 1
},
{
"id": "mp-758273",
"created_at": "2022-09-04T14:39:10.558691Z",
"structure_string": "Li8 Mn12 O24\n1.0\n5.752436 0.000000 0.000000\n-0.193430 7.283171 0.000000\n-0.547049 -1.036456 10.402368\nLi Mn O\n8 12 24\ndirect\n0.877641 0.642992 0.217295 Li\n0.880513 0.644567 0.718815 Li\n0.880843 0.350633 0.026964 Li\n0.126571 0.308136 0.300485 Li\n0.875623 0.352483 0.537174 Li\n0.124480 0.015094 0.124268 Li\n0.117291 0.029057 0.619195 Li\n0.359365 0.025765 0.853855 Li\n0.617835 0.991090 0.117817 Mn\n0.617743 0.991166 0.612422 Mn\n0.383342 0.671118 0.222783 Mn\n0.118023 0.667312 0.460421 Mn\n0.381956 0.665713 0.721246 Mn\n0.113091 0.665863 0.960048 Mn\n0.365088 0.335632 0.031989 Mn\n0.630316 0.337210 0.297631 Mn\n0.363739 0.326569 0.537323 Mn\n0.633840 0.341674 0.795814 Mn\n0.879905 0.996207 0.375305 Mn\n0.877626 0.003569 0.874150 Mn\n0.858465 0.868561 0.024394 O\n0.351005 0.818571 0.071504 O\n0.648307 0.834356 0.269953 O\n0.862852 0.864866 0.524813 O\n0.139914 0.801057 0.309125 O\n0.350449 0.817770 0.571806 O\n0.634876 0.843148 0.773008 O\n0.143914 0.806291 0.810261 O\n0.142624 0.513795 0.107851 O\n0.605343 0.483091 0.145846 O\n0.387064 0.496574 0.361511 O\n0.892540 0.486569 0.368387 O\n0.143830 0.516624 0.607004 O\n0.605869 0.483178 0.646605 O\n0.397000 0.501655 0.863606 O\n0.887363 0.490772 0.871148 O\n0.404288 0.174708 0.193670 O\n0.857218 0.149368 0.226084 O\n0.106855 0.175535 0.465503 O\n0.611304 0.193375 0.452859 O\n0.408321 0.165004 0.696851 O\n0.851798 0.148949 0.722882 O\n0.124739 0.159391 0.967220 O\n0.610166 0.192469 0.948114 O\n",
"nsites": 44,
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],
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"density": 4.186503225936811,
"density_atomic": 0.10095972538987272,
"volume": 435.8173502363116,
"volume_molar": 5.964894156302926,
"formula_full": "Li8 Mn12 O24",
"formula_reduced": "Li2Mn3O6",
"formula_anonymous": "A2B3C6",
"energy": -332.80413479000003,
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"updated_at": "2021-11-28T01:34:23.437000Z",
"spacegroup": 1
},
{
"id": "mp-1222580",
"created_at": "2022-09-04T14:39:10.553837Z",
"structure_string": "Li5 Cr3 P4 O16\n1.0\n5.011705 0.000000 0.000000\n-2.065974 7.746967 0.000000\n-0.083197 -3.063121 8.022893\nLi Cr P O\n5 3 4 16\ndirect\n0.167215 0.897836 0.895296 Li\n0.830833 0.097996 0.105645 Li\n0.231559 0.019738 0.290987 Li\n0.764479 0.969502 0.703226 Li\n0.599953 0.758417 0.287377 Li\n0.002667 0.506400 0.009195 Cr\n0.500867 0.503786 0.497199 Cr\n0.409500 0.247975 0.719945 Cr\n0.588084 0.696553 0.908882 P\n0.412018 0.303666 0.097062 P\n0.128578 0.793097 0.527902 P\n0.871462 0.205074 0.463358 P\n0.739688 0.668763 0.051878 O\n0.252719 0.331381 0.952195 O\n0.239640 0.823449 0.371972 O\n0.768153 0.175897 0.624828 O\n0.800973 0.736912 0.509122 O\n0.200940 0.267433 0.488930 O\n0.242082 0.655167 0.576837 O\n0.755635 0.347700 0.424640 O\n0.289496 0.703633 0.950051 O\n0.707524 0.296127 0.048619 O\n0.584234 0.527380 0.743690 O\n0.409584 0.469194 0.256739 O\n0.743620 0.878969 0.888708 O\n0.255839 0.116321 0.108358 O\n0.210330 0.977285 0.687838 O\n0.792328 0.024349 0.309519 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 3.0417007406193237,
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"volume": 311.4929384646833,
"volume_molar": 6.699479718501217,
"formula_full": "Li5 Cr3 P4 O16",
"formula_reduced": "Li5Cr3(PO4)4",
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"updated_at": "2021-11-28T01:34:35.049000Z",
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}
]
}