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{
"id": "mp-561194",
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"structure_string": "La40 S56 O4\n1.0\n-7.697601 7.697601 10.216599\n7.697601 -7.697601 10.216599\n7.697601 7.697601 -10.216599\nLa S O\n40 56 4\ndirect\n0.394012 0.299718 0.350418 La\n0.884623 0.884623 0.269247 La\n0.449300 0.799718 0.905706 La\n0.689101 0.050514 0.373873 La\n0.956406 0.605988 0.905706 La\n0.800514 0.926641 0.861413 La\n0.565228 0.426641 0.126127 La\n0.134623 0.634623 0.769247 La\n0.634623 0.865377 0.500000 La\n0.894012 0.543594 0.094294 La\n0.800700 0.206406 0.850418 La\n0.115377 0.384623 0.000000 La\n0.060899 0.199486 0.126127 La\n0.365377 0.134623 0.500000 La\n0.049718 0.199300 0.405706 La\n0.300514 0.439101 0.873873 La\n0.065228 0.939101 0.138587 La\n0.573359 0.699486 0.138587 La\n0.615377 0.615377 0.730753 La\n0.456406 0.550700 0.350418 La\n0.449486 0.810899 0.626127 La\n0.855988 0.706406 0.405706 La\n0.200282 0.105988 0.649582 La\n0.355988 0.950282 0.149582 La\n0.676641 0.315228 0.626127 La\n0.384623 0.115377 0.000000 La\n0.300700 0.450282 0.594294 La\n0.293594 0.699300 0.149582 La\n0.684772 0.310899 0.361413 La\n0.176641 0.550514 0.361413 La\n0.189101 0.815228 0.638587 La\n0.949486 0.323359 0.638587 La\n0.865377 0.365377 0.230753 La\n0.949300 0.043594 0.649582 La\n0.793594 0.644012 0.594294 La\n0.184772 0.823359 0.373873 La\n0.560899 0.434772 0.861413 La\n0.700282 0.050700 0.094294 La\n0.549718 0.144012 0.850418 La\n0.073359 0.934772 0.873873 La\n0.772328 0.875000 0.397328 S\n0.625000 0.727672 0.602672 S\n0.438910 0.959474 0.834839 S\n0.395929 0.561090 0.520564 S\n0.902370 0.510643 0.657618 S\n0.617740 0.834979 0.859230 S\n0.124635 0.604071 0.165161 S\n0.989357 0.597630 0.342382 S\n0.311090 0.290526 0.665161 S\n0.489357 0.146975 0.391727 S\n0.260643 0.103025 0.108273 S\n0.402370 0.744752 0.391727 S\n0.241490 0.382260 0.217239 S\n0.975749 0.758510 0.140770 S\n0.084979 0.367740 0.359230 S\n0.040526 0.875365 0.479436 S\n0.477672 0.375000 0.602672 S\n0.994752 0.152370 0.891727 S\n0.125000 0.522328 0.897328 S\n0.347630 0.505248 0.108273 S\n0.741490 0.524251 0.859230 S\n0.165021 0.024251 0.782761 S\n0.209474 0.188910 0.334839 S\n0.625000 0.227672 0.102672 S\n0.709474 0.374635 0.020564 S\n0.665021 0.882260 0.140770 S\n0.895929 0.375365 0.834839 S\n0.274251 0.915021 0.282761 S\n0.117740 0.258510 0.782761 S\n0.494752 0.603025 0.842382 S\n0.755248 0.097630 0.608273 S\n0.008510 0.725749 0.640770 S\n0.624635 0.459474 0.520564 S\n0.847630 0.739357 0.842382 S\n0.272328 0.875000 0.897328 S\n0.760643 0.652370 0.157618 S\n0.774251 0.491490 0.359230 S\n0.584979 0.225749 0.717239 S\n0.255248 0.646975 0.657618 S\n0.854071 0.874635 0.665161 S\n0.938910 0.104071 0.479436 S\n0.125000 0.022328 0.397328 S\n0.396975 0.239357 0.891727 S\n0.132260 0.415021 0.640770 S\n0.632260 0.991490 0.717239 S\n0.508510 0.867740 0.282761 S\n0.625365 0.645929 0.334839 S\n0.354071 0.688910 0.979436 S\n0.540526 0.061090 0.165161 S\n0.475749 0.334979 0.217239 S\n0.977672 0.375000 0.102672 S\n0.896975 0.005248 0.157618 S\n0.853025 0.244752 0.342382 S\n0.125365 0.790526 0.979436 S\n0.353025 0.010643 0.608273 S\n0.811090 0.145929 0.020564 S\n0.750000 0.250000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.250000 0.750000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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],
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"formula_full": "La40 S56 O4",
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"formula_anonymous": "AB10C14",
"energy": -709.9062112900001,
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},
{
"id": "mp-29745",
"created_at": "2022-09-04T14:45:59.467371Z",
"structure_string": "Na8 Mn8 Se12\n1.0\n7.006694 7.827988 0.000000\n-7.006694 7.827988 0.000000\n0.000000 3.379260 6.486128\nNa Mn Se\n8 8 12\ndirect\n0.019900 0.189566 0.360969 Na\n0.810434 0.980100 0.139031 Na\n0.980100 0.810434 0.639031 Na\n0.189566 0.019900 0.860969 Na\n0.720918 0.279082 0.250000 Na\n0.279082 0.720918 0.750000 Na\n0.430117 0.569883 0.250000 Na\n0.569883 0.430117 0.750000 Na\n0.446699 0.919392 0.241944 Mn\n0.080608 0.553301 0.258056 Mn\n0.553301 0.080608 0.758056 Mn\n0.919392 0.446699 0.741944 Mn\n0.634083 0.786313 0.703613 Mn\n0.213687 0.365917 0.796387 Mn\n0.365917 0.213687 0.296387 Mn\n0.786313 0.634083 0.203613 Mn\n0.227188 0.997524 0.452609 Se\n0.002476 0.772812 0.047391 Se\n0.772812 0.002476 0.547391 Se\n0.997524 0.227188 0.952609 Se\n0.853438 0.415834 0.450265 Se\n0.584166 0.146562 0.049735 Se\n0.146562 0.584166 0.549735 Se\n0.415834 0.853438 0.950265 Se\n0.571213 0.721849 0.433556 Se\n0.278151 0.428787 0.066444 Se\n0.428787 0.278151 0.566444 Se\n0.721849 0.571213 0.933556 Se\n",
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"spacegroup": 15
},
{
"id": "mp-865426",
"created_at": "2022-09-04T14:45:59.761242Z",
"structure_string": "Yb1 Nd1 Ag2\n1.0\n0.000000 3.711597 3.711597\n3.711597 0.000000 3.711597\n3.711597 3.711597 0.000000\nYb Nd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Nd\n0.750000 0.750000 0.750000 Ag\n0.250000 0.250000 0.250000 Ag\n",
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{
"id": "mp-1176322",
"created_at": "2022-09-04T14:45:59.771446Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.907732 5.178320 0.000000\n-2.907732 5.178320 0.000000\n0.000000 3.600246 9.638130\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.740146 0.740146 0.272562 Li\n0.244814 0.244814 0.261017 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.259854 0.259854 0.727438 Li\n0.755186 0.755186 0.738983 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.252575 0.743678 0.259549 Co\n0.743678 0.252575 0.259549 Co\n0.000000 0.000000 0.500000 Co\n0.747425 0.256322 0.740451 Co\n0.256322 0.747425 0.740451 Co\n0.360695 0.862309 0.890214 O\n0.862309 0.360695 0.890214 O\n0.610823 0.610823 0.117884 O\n0.101819 0.101819 0.125709 O\n0.871020 0.356267 0.371495 O\n0.356267 0.871020 0.371495 O\n0.121191 0.121191 0.624601 O\n0.617638 0.617638 0.641412 O\n0.639305 0.137691 0.109786 O\n0.137691 0.639305 0.109786 O\n0.878809 0.878809 0.375399 O\n0.382362 0.382362 0.358588 O\n0.128980 0.643733 0.628505 O\n0.643733 0.128980 0.628505 O\n0.389177 0.389177 0.882116 O\n0.898181 0.898181 0.874291 O\n",
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{
"id": "mp-4279",
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"structure_string": "Ca4 Ge8 O20\n1.0\n5.803879 0.000000 0.000000\n0.000000 7.444797 0.000000\n0.000000 0.000000 8.383749\nCa Ge O\n4 8 20\ndirect\n0.500000 0.363395 0.166092 Ca\n0.500000 0.636605 0.833908 Ca\n0.500000 0.863395 0.333908 Ca\n0.500000 0.136605 0.666092 Ca\n0.000000 0.608723 0.145895 Ge\n0.000000 0.391277 0.854105 Ge\n0.000000 0.108723 0.354105 Ge\n0.000000 0.891277 0.645895 Ge\n0.253442 0.500000 0.500000 Ge\n0.746558 0.000000 0.000000 Ge\n0.746558 0.500000 0.500000 Ge\n0.253442 0.000000 0.000000 Ge\n0.000000 0.843572 0.073122 O\n0.000000 0.156428 0.926878 O\n0.000000 0.343572 0.426878 O\n0.000000 0.656428 0.573122 O\n0.500000 0.342925 0.444708 O\n0.500000 0.657075 0.555292 O\n0.500000 0.842925 0.055292 O\n0.500000 0.157075 0.944708 O\n0.208723 0.500000 0.000000 O\n0.791277 0.000000 0.500000 O\n0.791277 0.500000 0.000000 O\n0.208723 0.000000 0.500000 O\n0.241314 0.105597 0.208004 O\n0.241314 0.894403 0.791996 O\n0.758686 0.605597 0.291996 O\n0.758686 0.394403 0.708004 O\n0.758686 0.894403 0.791996 O\n0.758686 0.105597 0.208004 O\n0.241314 0.394403 0.708004 O\n0.241314 0.605597 0.291996 O\n",
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"formula_full": "Ca4 Ge8 O20",
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{
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"formula_full": "Mg10 Si18",
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{
"id": "mp-1212746",
"created_at": "2022-09-04T14:45:59.387311Z",
"structure_string": "Fe2 C6 N6\n1.0\n-4.947042 -4.947042 0.000000\n-4.947042 0.000000 -4.947042\n0.000000 -4.947042 -4.947042\nFe C N\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.808726 0.808726 0.191274 C\n0.191274 0.191274 0.808726 C\n0.808726 0.191274 0.808726 C\n0.191274 0.808726 0.191274 C\n0.191274 0.808726 0.808726 C\n0.808726 0.191274 0.191274 C\n0.690424 0.690424 0.309576 N\n0.309576 0.309576 0.690424 N\n0.690424 0.309576 0.690424 N\n0.309576 0.690424 0.309576 N\n0.309576 0.690424 0.690424 N\n0.690424 0.309576 0.309576 N\n",
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{
"id": "mp-862605",
"created_at": "2022-09-04T14:45:59.391650Z",
"structure_string": "Rb4 Zr6 C1 Cl18\n1.0\n8.834296 5.359387 0.000000\n-8.834296 5.359387 0.000000\n0.000000 4.253801 9.068966\nRb Zr C Cl\n4 6 1 18\ndirect\n0.769857 0.446028 0.681958 Rb\n0.553972 0.230143 0.318042 Rb\n0.230143 0.553972 0.318042 Rb\n0.446028 0.769857 0.681958 Rb\n0.121809 0.121809 0.143304 Zr\n0.878191 0.878191 0.856696 Zr\n0.948140 0.764224 0.148903 Zr\n0.235776 0.051860 0.851097 Zr\n0.051860 0.235776 0.851097 Zr\n0.764224 0.948140 0.148903 Zr\n0.000000 0.000000 0.000000 C\n0.807666 0.602821 0.007922 Cl\n0.397180 0.192334 0.992078 Cl\n0.192334 0.397180 0.992078 Cl\n0.602820 0.807666 0.007922 Cl\n0.204511 0.795489 0.000000 Cl\n0.795489 0.204511 0.000000 Cl\n0.319893 0.319893 0.672695 Cl\n0.680107 0.680107 0.327305 Cl\n0.888063 0.493537 0.324016 Cl\n0.506463 0.111937 0.675984 Cl\n0.111937 0.506463 0.675984 Cl\n0.493537 0.888063 0.324016 Cl\n0.262230 0.262230 0.301160 Cl\n0.737770 0.737770 0.698840 Cl\n0.077820 0.873154 0.319980 Cl\n0.126846 0.922180 0.680020 Cl\n0.922180 0.126846 0.680020 Cl\n0.873154 0.077820 0.319980 Cl\n",
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