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{
"id": "mp-1387459",
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"structure_string": "Ti4 Zn1 S8\n1.0\n6.047025 -3.518448 0.000000\n6.047025 3.518448 0.000000\n3.999824 0.000000 5.739982\nTi Zn S\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Zn\n0.747802 0.256861 0.747802 S\n0.747802 0.747802 0.256861 S\n0.256861 0.747802 0.747802 S\n0.745977 0.745977 0.745977 S\n0.254023 0.254023 0.254023 S\n0.252198 0.252198 0.743139 S\n0.743139 0.252198 0.252198 S\n0.252198 0.743139 0.252198 S\n",
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{
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"spacegroup": 15
},
{
"id": "mp-1207133",
"created_at": "2022-09-04T14:45:36.323369Z",
"structure_string": "Sr2 Bi3 Pd3\n1.0\n6.693956 0.000000 0.000000\n0.000000 6.693956 0.000000\n0.000000 0.000000 21.889495\nSr Bi Pd\n2 3 3\ndirect\n0.500000 0.500000 0.762754 Sr\n0.500000 0.500000 0.237246 Sr\n0.500000 0.500000 0.385566 Bi\n0.500000 0.500000 0.614434 Bi\n0.500000 0.500000 0.000000 Bi\n0.500000 0.500000 0.120809 Pd\n0.500000 0.500000 0.879191 Pd\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 8,
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{
"id": "mp-1371750",
"created_at": "2022-09-04T14:45:37.066440Z",
"structure_string": "Ca4 Al2 H22 C1 O20\n1.0\n-5.832730 0.000000 0.000000\n1.272348 8.482762 0.000000\n-0.045991 -4.287901 -8.996997\nCa Al H C O\n4 2 22 1 20\ndirect\n0.521733 0.882745 0.193294 Ca\n0.483854 0.117852 0.804947 Ca\n0.018085 0.383418 0.687745 Ca\n0.980534 0.621985 0.304668 Ca\n0.001079 0.002323 0.998320 Al\n0.494295 0.496578 0.493224 Al\n0.181769 0.744636 0.007550 H\n0.835867 0.276083 0.972968 H\n0.319122 0.216129 0.038197 H\n0.692907 0.782690 0.965872 H\n0.344279 0.766019 0.481724 H\n0.663071 0.239236 0.500123 H\n0.807652 0.700748 0.547923 H\n0.169800 0.277325 0.466955 H\n0.990582 0.008176 0.742672 H\n0.019368 0.990034 0.259464 H\n0.506895 0.496719 0.748545 H\n0.482680 0.520382 0.227912 H\n0.690901 0.208654 0.261394 H\n0.434254 0.142356 0.309137 H\n0.293817 0.789611 0.730140 H\n0.560148 0.857329 0.689616 H\n0.060636 0.368657 0.189677 H\n0.863251 0.471792 0.077137 H\n0.491828 0.498066 0.001393 H\n0.227339 0.499826 0.962744 H\n0.979331 0.007313 0.479152 H\n0.242836 0.002829 0.523818 H\n0.883524 0.669086 0.800399 C\n0.149016 0.791252 0.075463 O\n0.846840 0.212739 0.914075 O\n0.304790 0.108404 0.024915 O\n0.695980 0.889112 0.980053 O\n0.343746 0.709406 0.415989 O\n0.640812 0.284756 0.570827 O\n0.797779 0.605738 0.517187 O\n0.187675 0.389357 0.473915 O\n0.074825 0.074379 0.795253 O\n0.928169 0.934764 0.200007 O\n0.425099 0.429248 0.696497 O\n0.571176 0.570140 0.292162 O\n0.583020 0.102035 0.310683 O\n0.402971 0.897342 0.685380 O\n0.903022 0.397047 0.186476 O\n0.343062 0.450638 0.049778 O\n0.129876 0.066528 0.440012 O\n0.756899 0.589049 0.914549 O\n0.079658 0.610962 0.801202 O\n0.816097 0.803607 0.685908 O\n",
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"volume_molar": 5.470934980534834,
"formula_full": "Ca4 Al2 H22 C1 O20",
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{
"id": "mp-1044536",
"created_at": "2022-09-04T14:45:35.242560Z",
"structure_string": "Pr2 Mg2 Fe4 O12\n1.0\n5.319516 0.000000 0.000000\n0.000000 5.483774 0.000000\n0.000000 0.000000 7.695798\nPr Mg Fe O\n2 2 4 12\ndirect\n0.010322 0.706733 0.000000 Pr\n0.510322 0.293267 0.500000 Pr\n0.476885 0.191267 0.000000 Mg\n0.976885 0.808733 0.500000 Mg\n0.999617 0.248087 0.751527 Fe\n0.999617 0.248087 0.248473 Fe\n0.499617 0.751913 0.251527 Fe\n0.499617 0.751913 0.748473 Fe\n0.081146 0.203269 0.500000 O\n0.222248 0.972963 0.805260 O\n0.222248 0.972963 0.194740 O\n0.308964 0.444292 0.191029 O\n0.308964 0.444292 0.808971 O\n0.369946 0.725014 0.500000 O\n0.581146 0.796731 0.000000 O\n0.722248 0.027037 0.694740 O\n0.722248 0.027037 0.305260 O\n0.808964 0.555708 0.691029 O\n0.808964 0.555708 0.308971 O\n0.869946 0.274986 0.000000 O\n",
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{
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"structure_string": "Al1 V1 Pt1\n1.0\n0.000000 2.933025 2.933025\n2.933025 0.000000 2.933025\n2.933025 2.933025 0.000000\nAl V Pt\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Al\n0.250000 0.250000 0.250000 V\n0.500000 0.500000 0.500000 Pt\n",
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"spacegroup": 216
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{
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"structure_string": "Y1 Zr2 Ni15\n1.0\n2.388540 -4.137073 0.000000\n2.388540 4.137073 0.000000\n0.000000 0.000000 11.698677\nY Zr Ni\n1 2 15\ndirect\n0.000000 0.000000 0.999845 Y\n0.666667 0.333333 0.334909 Zr\n0.333333 0.666667 0.665581 Zr\n0.830596 0.169404 0.788680 Ni\n0.499245 0.500755 0.128931 Ni\n0.165124 0.834876 0.458710 Ni\n0.830596 0.661192 0.788680 Ni\n0.499245 0.998490 0.128931 Ni\n0.165124 0.330248 0.458710 Ni\n0.666667 0.333333 0.956410 Ni\n0.333333 0.666667 0.291909 Ni\n0.000000 0.000000 0.622844 Ni\n0.338808 0.169404 0.788680 Ni\n0.001510 0.500755 0.128931 Ni\n0.669752 0.834876 0.458710 Ni\n0.000000 0.000000 0.255305 Ni\n0.666667 0.333333 0.583087 Ni\n0.333333 0.666667 0.911147 Ni\n",
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{
"id": "mp-561325",
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"structure_string": "Na12 Mn16 Te8 O48\n1.0\n9.354161 0.000000 0.000000\n0.000000 9.616332 0.000000\n0.000000 0.000000 11.211810\nNa Mn Te O\n12 16 8 48\ndirect\n0.082517 0.752125 0.646008 Na\n0.582517 0.247875 0.353992 Na\n0.250000 0.238000 0.345017 Na\n0.417483 0.752125 0.646008 Na\n0.750000 0.262000 0.845017 Na\n0.917483 0.747875 0.146008 Na\n0.417483 0.252125 0.853992 Na\n0.082517 0.252125 0.853992 Na\n0.250000 0.738000 0.154983 Na\n0.582517 0.747875 0.146008 Na\n0.750000 0.762000 0.654983 Na\n0.917483 0.247875 0.353992 Na\n0.913315 0.570070 0.387593 Mn\n0.913315 0.070070 0.112407 Mn\n0.083103 0.415968 0.107838 Mn\n0.413315 0.429930 0.612407 Mn\n0.583103 0.084032 0.607838 Mn\n0.586685 0.070070 0.112407 Mn\n0.916897 0.084032 0.607838 Mn\n0.086685 0.429930 0.612407 Mn\n0.583103 0.584032 0.892162 Mn\n0.413315 0.929930 0.887593 Mn\n0.083103 0.915968 0.392162 Mn\n0.916897 0.584032 0.892162 Mn\n0.086685 0.929930 0.887593 Mn\n0.416897 0.915968 0.392162 Mn\n0.586685 0.570070 0.387593 Mn\n0.416897 0.415968 0.107838 Mn\n0.750000 0.442878 0.615901 Te\n0.250000 0.583676 0.896679 Te\n0.750000 0.916324 0.396679 Te\n0.250000 0.057122 0.115901 Te\n0.750000 0.942878 0.884099 Te\n0.250000 0.083676 0.603321 Te\n0.750000 0.416324 0.103321 Te\n0.250000 0.557122 0.384099 Te\n0.093001 0.626075 0.008014 O\n0.250000 0.897184 0.526925 O\n0.750000 0.013235 0.716363 O\n0.096580 0.423810 0.417027 O\n0.596580 0.076190 0.917027 O\n0.406999 0.126075 0.491986 O\n0.903420 0.576190 0.582973 O\n0.906999 0.373925 0.991986 O\n0.750000 0.411987 0.442585 O\n0.750000 0.513235 0.783637 O\n0.904182 0.473230 0.212012 O\n0.404182 0.526770 0.787988 O\n0.250000 0.986765 0.283637 O\n0.404182 0.026770 0.712012 O\n0.750000 0.225502 0.166293 O\n0.593001 0.873925 0.508014 O\n0.903420 0.076190 0.917027 O\n0.595818 0.973230 0.287988 O\n0.250000 0.588013 0.557415 O\n0.601232 0.305709 0.656084 O\n0.398768 0.194291 0.156084 O\n0.406999 0.626075 0.008014 O\n0.250000 0.397184 0.973075 O\n0.906999 0.873925 0.508014 O\n0.095818 0.526770 0.787988 O\n0.250000 0.274498 0.666293 O\n0.403420 0.423810 0.417027 O\n0.398768 0.694291 0.343916 O\n0.595818 0.473230 0.212012 O\n0.596580 0.576190 0.582973 O\n0.095818 0.026770 0.712012 O\n0.250000 0.486765 0.216363 O\n0.904182 0.973230 0.287988 O\n0.096580 0.923810 0.082973 O\n0.750000 0.725502 0.333707 O\n0.750000 0.602816 0.026925 O\n0.898768 0.805709 0.843916 O\n0.093001 0.126075 0.491986 O\n0.101232 0.194291 0.156084 O\n0.403420 0.923810 0.082973 O\n0.250000 0.774498 0.833707 O\n0.750000 0.911987 0.057415 O\n0.250000 0.088013 0.942585 O\n0.101232 0.694291 0.343916 O\n0.750000 0.102816 0.473075 O\n0.898768 0.305709 0.656084 O\n0.601232 0.805709 0.843916 O\n0.593001 0.373925 0.991986 O\n",
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"volume": 1008.5327804801778,
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"formula_full": "Na12 Mn16 Te8 O48",
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"energy": -585.91212747,
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{
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},
{
"id": "mp-862815",
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"structure_string": "Li1 Sc1 Au2\n1.0\n0.000000 3.296678 3.296678\n3.296678 0.000000 3.296678\n3.296678 3.296678 0.000000\nLi Sc Au\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Sc\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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{
"id": "mp-759352",
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"structure_string": "K8 Li9 Fe4 O16\n1.0\n-5.567580 0.000000 0.000000\n-0.019349 -9.142123 0.000000\n1.583941 0.224839 10.368966\nK Li Fe O\n8 9 4 16\ndirect\n0.172222 0.001854 0.876452 K\n0.101824 0.718729 0.373927 K\n0.362479 0.516769 0.644443 K\n0.355846 0.268293 0.122967 K\n0.648867 0.736968 0.873508 K\n0.628552 0.492930 0.352725 K\n0.892762 0.271337 0.619613 K\n0.836976 0.000351 0.143043 K\n0.075912 0.757608 0.702694 Li\n0.162802 0.985163 0.560418 Li\n0.277569 0.492202 0.925432 Li\n0.410416 0.255332 0.804262 Li\n0.413565 0.966852 0.304217 Li\n0.594631 0.023414 0.704536 Li\n0.582525 0.740718 0.193164 Li\n0.723632 0.508684 0.070618 Li\n0.929379 0.247293 0.303516 Li\n0.175103 0.715137 0.060588 Fe\n0.349289 0.205646 0.448485 Fe\n0.670754 0.801329 0.550527 Fe\n0.824042 0.284252 0.937935 Fe\n0.148317 0.697075 0.879449 O\n0.115635 0.300264 0.873609 O\n0.149182 0.052927 0.380218 O\n0.197450 0.379976 0.418119 O\n0.393321 0.832523 0.628617 O\n0.367081 0.181018 0.624043 O\n0.332798 0.890306 0.125147 O\n0.402244 0.567176 0.114626 O\n0.596791 0.431518 0.878474 O\n0.664154 0.108089 0.878424 O\n0.576651 0.787482 0.375997 O\n0.600880 0.194781 0.355980 O\n0.848189 0.636168 0.579485 O\n0.878250 0.933550 0.644652 O\n0.878055 0.703238 0.121317 O\n0.860853 0.303707 0.119926 O\n",
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{
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"structure_string": "Li4 Ni5 Bi1 O12\n1.0\n2.589523 4.498114 -0.101245\n-2.560625 4.468567 -0.050623\n-0.094675 -0.164454 10.119788\nLi Ni Bi O\n4 5 1 12\ndirect\n0.174795 0.458770 0.741989 Li\n0.366435 0.458770 0.258011 Li\n0.633565 0.541230 0.741989 Li\n0.825205 0.541230 0.258011 Li\n0.164308 0.671384 0.500000 Ni\n0.665640 0.668719 0.000000 Ni\n0.334360 0.331281 0.000000 Ni\n0.835692 0.328616 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.027885 0.641348 0.114128 O\n0.330767 0.641348 0.885872 O\n0.157557 0.357827 0.397939 O\n0.515384 0.642173 0.397939 O\n0.484616 0.357827 0.602061 O\n0.178266 0.000000 0.589846 O\n0.842443 0.642173 0.602061 O\n0.669233 0.358652 0.114128 O\n0.359080 0.000000 0.105108 O\n0.972115 0.358652 0.885872 O\n0.640920 0.000000 0.894892 O\n0.821734 0.000000 0.410154 O\n",
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]
}