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{
"id": "mp-23501",
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"structure_string": "Fe2 Bi2 O6\n1.0\n-2.807861 -4.863267 -0.000345\n5.615629 0.000054 0.000336\n2.808110 1.621277 4.694103\nFe Bi O\n2 2 6\ndirect\n0.219028 0.780969 0.657065 Fe\n0.719032 0.280970 0.157070 Fe\n0.498595 0.501425 0.495716 Bi\n0.998575 0.001404 0.995717 Bi\n0.436045 0.111857 0.359395 O\n0.035218 0.563986 0.359413 O\n0.888122 0.964774 0.359409 O\n0.388142 0.063955 0.859394 O\n0.535228 0.611880 0.859409 O\n0.936013 0.464780 0.859414 O\n",
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},
{
"id": "mp-1224376",
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"structure_string": "Ge4 Se2 S2\n1.0\n3.785688 0.000000 0.000000\n0.000000 4.483949 0.000000\n0.000000 0.000000 10.915485\nGe Se S\n4 2 2\ndirect\n0.000000 0.145685 0.627991 Ge\n0.000000 0.854315 0.127991 Ge\n0.500000 0.391284 0.378435 Ge\n0.500000 0.608716 0.878435 Ge\n0.500000 0.242821 0.146825 Se\n0.500000 0.757179 0.646825 Se\n0.000000 0.258851 0.846748 S\n0.000000 0.741149 0.346748 S\n",
"nsites": 8,
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],
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"density": 4.593964678070553,
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"formula_full": "Ge4 Se2 S2",
"formula_reduced": "Ge2SeS",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:39:49.242000Z",
"spacegroup": 26
},
{
"id": "mp-1080654",
"created_at": "2022-09-04T14:48:31.057219Z",
"structure_string": "La3 Pd3 Pb3\n1.0\n3.954957 -6.850187 0.000000\n3.954957 6.850187 0.000000\n0.000000 0.000000 4.228178\nLa Pd Pb\n3 3 3\ndirect\n0.410699 0.410699 0.500000 La\n0.589301 0.000000 0.500000 La\n0.000000 0.589301 0.500000 La\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.747597 0.747597 0.000000 Pb\n0.252403 0.000000 0.000000 Pb\n0.000000 0.252403 0.000000 Pb\n",
"nsites": 9,
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"elements": [
"La",
"Pd",
"Pb"
],
"chemical_system": "La-Pb-Pd",
"density": 9.839792250631088,
"density_atomic": 0.039283941743391,
"volume": 229.10124596939488,
"volume_molar": 15.329777239100874,
"formula_full": "La3 Pd3 Pb3",
"formula_reduced": "LaPdPb",
"formula_anonymous": "ABC",
"energy": -48.41895461,
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"updated_at": "2021-11-28T01:39:49.228000Z",
"spacegroup": 189
},
{
"id": "mp-1199396",
"created_at": "2022-09-04T14:48:28.821808Z",
"structure_string": "Cu8 H96 C24 S24 N48 Cl8\n1.0\n13.840143 0.000000 0.000000\n0.000000 13.840143 0.000000\n0.000000 -0.000000 13.984672\nCu H C S N Cl\n8 96 24 24 48 8\ndirect\n0.471384 0.152564 0.338697 Cu\n0.528616 0.847436 0.838697 Cu\n0.652564 0.028616 0.588697 Cu\n0.347436 0.971384 0.088697 Cu\n0.847436 0.528616 0.161303 Cu\n0.152564 0.471384 0.661303 Cu\n0.028616 0.652564 0.411303 Cu\n0.971384 0.347436 0.911303 Cu\n0.519747 0.456435 0.375872 H\n0.480253 0.543565 0.875872 H\n0.956435 0.980253 0.625872 H\n0.043565 0.019747 0.125872 H\n0.543565 0.480253 0.124128 H\n0.456435 0.519747 0.624128 H\n0.980253 0.956435 0.374128 H\n0.019747 0.043565 0.874128 H\n0.539116 0.335287 0.340423 H\n0.460884 0.664713 0.840423 H\n0.835287 0.960884 0.590423 H\n0.164713 0.039116 0.090423 H\n0.664713 0.460884 0.159577 H\n0.335287 0.539116 0.659577 H\n0.960884 0.835287 0.409577 H\n0.039116 0.164713 0.909577 H\n0.494619 0.827333 0.404615 H\n0.505381 0.172667 0.904615 H\n0.327333 0.005381 0.654615 H\n0.672667 0.994619 0.154615 H\n0.172667 0.505381 0.095385 H\n0.827333 0.494619 0.595385 H\n0.005381 0.327333 0.345385 H\n0.994619 0.672667 0.845385 H\n0.501413 0.954705 0.406823 H\n0.498587 0.045295 0.906823 H\n0.454705 0.998587 0.656823 H\n0.545295 0.001413 0.156823 H\n0.045295 0.498587 0.093177 H\n0.954705 0.501413 0.593177 H\n0.998587 0.454705 0.343177 H\n0.001413 0.545295 0.843177 H\n0.638730 0.269860 0.020114 H\n0.361270 0.730140 0.520114 H\n0.769860 0.861270 0.270114 H\n0.230140 0.138730 0.770114 H\n0.730140 0.361270 0.479886 H\n0.269860 0.638730 0.979886 H\n0.861270 0.769860 0.729886 H\n0.138730 0.230140 0.229886 H\n0.718748 0.211269 0.098998 H\n0.281252 0.788731 0.598998 H\n0.711269 0.781252 0.348998 H\n0.288731 0.218748 0.848998 H\n0.788731 0.281252 0.401002 H\n0.211269 0.718748 0.901002 H\n0.781252 0.711269 0.651002 H\n0.218748 0.288731 0.151002 H\n0.412639 0.748968 0.292511 H\n0.587361 0.251032 0.792511 H\n0.248968 0.087361 0.542511 H\n0.751032 0.912639 0.042511 H\n0.251032 0.587361 0.207489 H\n0.748968 0.412639 0.707489 H\n0.087361 0.248968 0.457489 H\n0.912639 0.751032 0.957489 H\n0.349952 0.813312 0.201042 H\n0.650048 0.186688 0.701042 H\n0.313312 0.150048 0.451042 H\n0.686688 0.849952 0.951042 H\n0.186688 0.650048 0.298958 H\n0.813312 0.349952 0.798958 H\n0.150048 0.313312 0.548958 H\n0.849952 0.686688 0.048958 H\n0.485135 0.299923 0.064066 H\n0.514865 0.700077 0.564066 H\n0.799923 0.014865 0.314066 H\n0.200077 0.985135 0.814066 H\n0.700077 0.514865 0.435934 H\n0.299923 0.485135 0.935934 H\n0.014865 0.799923 0.685934 H\n0.985135 0.200077 0.185934 H\n0.443446 0.268326 0.180428 H\n0.556554 0.731674 0.680428 H\n0.768326 0.056554 0.430428 H\n0.231674 0.943446 0.930428 H\n0.731674 0.556554 0.319572 H\n0.268326 0.443446 0.819572 H\n0.056554 0.768326 0.569572 H\n0.943446 0.231674 0.069572 H\n0.369035 0.515151 0.396807 H\n0.630965 0.484849 0.896807 H\n0.015151 0.130965 0.646807 H\n0.984849 0.869035 0.146807 H\n0.484849 0.630965 0.103193 H\n0.515151 0.369035 0.603193 H\n0.130965 0.015151 0.353193 H\n0.869035 0.984849 0.853193 H\n0.268352 0.438215 0.386099 H\n0.731648 0.561785 0.886099 H\n0.938215 0.231648 0.636099 H\n0.061784 0.768352 0.136099 H\n0.561785 0.731648 0.113901 H\n0.438215 0.268352 0.613901 H\n0.231648 0.938215 0.363901 H\n0.768352 0.061784 0.863901 H\n0.583839 0.234116 0.152252 C\n0.416161 0.765884 0.652252 C\n0.734116 0.916161 0.402252 C\n0.265884 0.083839 0.902252 C\n0.765884 0.416161 0.347748 C\n0.234116 0.583839 0.847748 C\n0.916161 0.734116 0.597748 C\n0.083839 0.265884 0.097748 C\n0.425745 0.895969 0.294993 C\n0.574255 0.104031 0.794993 C\n0.395969 0.074255 0.544993 C\n0.604031 0.925745 0.044993 C\n0.104031 0.574255 0.205007 C\n0.895969 0.425745 0.705007 C\n0.074255 0.395969 0.455007 C\n0.925745 0.604031 0.955007 C\n0.398011 0.374273 0.358726 C\n0.601989 0.625727 0.858726 C\n0.874273 0.101989 0.608726 C\n0.125727 0.898011 0.108726 C\n0.625727 0.601989 0.141274 C\n0.374273 0.398011 0.641274 C\n0.101989 0.874273 0.391274 C\n0.898011 0.125727 0.891274 C\n0.395826 0.006002 0.243110 S\n0.604174 0.993998 0.743110 S\n0.506002 0.104174 0.493110 S\n0.493998 0.895826 0.993110 S\n0.993998 0.604174 0.256890 S\n0.006002 0.395826 0.756890 S\n0.104174 0.506002 0.506890 S\n0.895826 0.493998 0.006890 S\n0.348135 0.264378 0.326249 S\n0.651865 0.735622 0.826249 S\n0.764378 0.151865 0.576249 S\n0.235622 0.848135 0.076249 S\n0.735622 0.651865 0.173751 S\n0.264378 0.348135 0.673751 S\n0.151865 0.764378 0.423751 S\n0.848135 0.235622 0.923751 S\n0.610863 0.183497 0.261475 S\n0.389137 0.816503 0.761475 S\n0.683497 0.889137 0.511475 S\n0.316503 0.110863 0.011475 S\n0.816503 0.389137 0.238525 S\n0.183497 0.610863 0.738525 S\n0.889137 0.683497 0.488525 S\n0.110863 0.316503 0.988525 S\n0.493244 0.389878 0.358921 N\n0.506756 0.610122 0.858921 N\n0.889878 0.006756 0.608921 N\n0.110122 0.993244 0.108921 N\n0.610122 0.506756 0.141079 N\n0.389878 0.493244 0.641079 N\n0.006756 0.889878 0.391079 N\n0.993244 0.110122 0.891079 N\n0.477630 0.892748 0.375037 N\n0.522370 0.107252 0.875037 N\n0.392748 0.022370 0.625037 N\n0.607252 0.977630 0.125037 N\n0.107252 0.522370 0.124963 N\n0.892748 0.477630 0.624963 N\n0.022370 0.392748 0.374963 N\n0.977630 0.607252 0.874963 N\n0.652056 0.237399 0.084583 N\n0.347944 0.762601 0.584583 N\n0.737399 0.847944 0.334583 N\n0.262601 0.152056 0.834583 N\n0.762601 0.347944 0.415417 N\n0.237399 0.652056 0.915417 N\n0.847944 0.737399 0.665417 N\n0.152056 0.262601 0.165417 N\n0.398102 0.812186 0.256178 N\n0.601898 0.187814 0.756178 N\n0.312186 0.101898 0.506178 N\n0.687814 0.898102 0.006178 N\n0.187814 0.601898 0.243822 N\n0.812186 0.398102 0.743822 N\n0.101898 0.312186 0.493822 N\n0.898102 0.687814 0.993822 N\n0.497537 0.272054 0.130801 N\n0.502463 0.727946 0.630801 N\n0.772054 0.002463 0.380801 N\n0.227946 0.997537 0.880801 N\n0.727946 0.502463 0.369199 N\n0.272054 0.497537 0.869199 N\n0.002463 0.772054 0.619199 N\n0.997537 0.227946 0.119199 N\n0.340606 0.447810 0.382976 N\n0.659394 0.552190 0.882976 N\n0.947810 0.159394 0.632976 N\n0.052190 0.840606 0.132976 N\n0.552190 0.659394 0.117024 N\n0.447810 0.340606 0.617024 N\n0.159394 0.947810 0.367024 N\n0.840606 0.052190 0.867024 N\n0.531841 0.350033 0.910534 Cl\n0.468159 0.649967 0.410534 Cl\n0.850033 0.968159 0.160534 Cl\n0.149967 0.031841 0.660534 Cl\n0.649967 0.468159 0.589466 Cl\n0.350033 0.531841 0.089466 Cl\n0.968159 0.850033 0.839466 Cl\n0.031841 0.149967 0.339466 Cl\n",
"nsites": 208,
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"elements": [
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"C",
"S",
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],
"chemical_system": "C-Cl-Cu-H-N-S",
"density": 1.6234291994726844,
"density_atomic": 0.07764793231659214,
"volume": 2678.7577440172695,
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"formula_full": "Cu8 H96 C24 S24 N48 Cl8",
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"energy": -1185.52114635,
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"spacegroup": 96
},
{
"id": "mp-26105",
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"structure_string": "Li12 Mo8 P12 O48\n1.0\n8.946188 0.000000 0.000000\n0.000000 8.962348 0.000000\n0.000000 8.933606 12.544338\nLi Mo P O\n12 8 12 48\ndirect\n0.296228 0.691192 0.243789 Li\n0.902210 0.606807 0.306772 Li\n0.231195 0.973470 0.822012 Li\n0.731195 0.026530 0.677988 Li\n0.402210 0.393193 0.193228 Li\n0.796228 0.308808 0.256211 Li\n0.203772 0.691192 0.743789 Li\n0.597790 0.606807 0.806772 Li\n0.268805 0.973470 0.322012 Li\n0.768805 0.026530 0.177988 Li\n0.097790 0.393193 0.693228 Li\n0.703772 0.308808 0.756211 Li\n0.546779 0.862560 0.888529 Mo\n0.960245 0.636276 0.111781 Mo\n0.460245 0.363724 0.388219 Mo\n0.046779 0.137440 0.611471 Mo\n0.953221 0.862560 0.388529 Mo\n0.539755 0.636276 0.611781 Mo\n0.039755 0.363724 0.888219 Mo\n0.453221 0.137440 0.111471 Mo\n0.751953 0.449274 0.508815 P\n0.608760 0.746406 0.151409 P\n0.903426 0.048816 0.848931 P\n0.403426 0.951184 0.651069 P\n0.108760 0.253594 0.348591 P\n0.251953 0.550726 0.991185 P\n0.748047 0.449274 0.008815 P\n0.891240 0.746406 0.651409 P\n0.596574 0.048816 0.348931 P\n0.096574 0.951184 0.151069 P\n0.391240 0.253594 0.848591 P\n0.248047 0.550726 0.491185 P\n0.136088 0.395221 0.567172 O\n0.305788 0.531516 0.402924 O\n0.410414 0.102301 0.829630 O\n0.109544 0.771413 0.157261 O\n0.629063 0.459189 0.437237 O\n0.769028 0.666371 0.190813 O\n0.941332 0.880945 0.958083 O\n0.589413 0.820536 0.035068 O\n0.747872 0.033140 0.807969 O\n0.029416 0.085023 0.768248 O\n0.830264 0.259646 0.567599 O\n0.485439 0.595631 0.219113 O\n0.985439 0.404369 0.280887 O\n0.330264 0.740354 0.932401 O\n0.529416 0.914977 0.731752 O\n0.247872 0.966860 0.692031 O\n0.441332 0.119055 0.541917 O\n0.089413 0.179464 0.464932 O\n0.269028 0.333629 0.309187 O\n0.129063 0.540811 0.062763 O\n0.910414 0.897699 0.670370 O\n0.609544 0.228587 0.342739 O\n0.805788 0.468484 0.097076 O\n0.636088 0.604779 0.932828 O\n0.363912 0.395221 0.067172 O\n0.194212 0.531516 0.902924 O\n0.390456 0.771413 0.657261 O\n0.089586 0.102301 0.329630 O\n0.870937 0.459189 0.937237 O\n0.730972 0.666371 0.690813 O\n0.910587 0.820536 0.535068 O\n0.558668 0.880945 0.458083 O\n0.752128 0.033140 0.307969 O\n0.470584 0.085023 0.268248 O\n0.669736 0.259646 0.067599 O\n0.014561 0.595631 0.719113 O\n0.514561 0.404369 0.780887 O\n0.169736 0.740354 0.432401 O\n0.970584 0.914977 0.231752 O\n0.252128 0.966860 0.192031 O\n0.410587 0.179464 0.964932 O\n0.058668 0.119055 0.041917 O\n0.230972 0.333629 0.809187 O\n0.370937 0.540811 0.562763 O\n0.890456 0.228587 0.842739 O\n0.589586 0.897699 0.170370 O\n0.694212 0.468484 0.597076 O\n0.863912 0.604779 0.432828 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Li-Mo-O-P",
"density": 3.286221264771284,
"density_atomic": 0.07953941931888141,
"volume": 1005.7905964748383,
"volume_molar": 7.571265683819796,
"formula_full": "Li12 Mo8 P12 O48",
"formula_reduced": "Li3Mo2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -617.04346313,
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"updated_at": "2021-11-28T01:39:49.191000Z",
"spacegroup": 14
},
{
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