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{
"id": "mp-558263",
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"structure_string": "Y2 H48 C18 N12 Cl6 O6\n1.0\n7.342109 -7.068691 0.000000\n7.342109 7.068691 0.000000\n0.536653 0.000000 10.177670\nY H C N Cl O\n2 48 18 12 6 6\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.195114 0.855462 0.742210 H\n0.945400 0.509725 0.646811 H\n0.846561 0.339061 0.440185 H\n0.432393 0.925330 0.179637 H\n0.509725 0.646811 0.945400 H\n0.353189 0.054600 0.490275 H\n0.532929 0.780944 0.203126 H\n0.849411 0.868055 0.365357 H\n0.257790 0.804886 0.144538 H\n0.093325 0.404631 0.206122 H\n0.793878 0.906675 0.595369 H\n0.668559 0.789030 0.591180 H\n0.742210 0.195114 0.855462 H\n0.404631 0.206122 0.093325 H\n0.567607 0.074670 0.820363 H\n0.820363 0.567607 0.074670 H\n0.203126 0.532929 0.780944 H\n0.591180 0.668559 0.789030 H\n0.331441 0.210970 0.408820 H\n0.646811 0.945400 0.509725 H\n0.559815 0.153439 0.660939 H\n0.179637 0.432393 0.925330 H\n0.339061 0.440185 0.846561 H\n0.925330 0.179637 0.432393 H\n0.365357 0.849411 0.868055 H\n0.855462 0.742210 0.195114 H\n0.868055 0.365357 0.849411 H\n0.490275 0.353189 0.054600 H\n0.210970 0.408820 0.331441 H\n0.074670 0.820363 0.567607 H\n0.408820 0.331441 0.210970 H\n0.660939 0.559815 0.153439 H\n0.150589 0.131945 0.634643 H\n0.467071 0.219056 0.796874 H\n0.804886 0.144538 0.257790 H\n0.780944 0.203126 0.532929 H\n0.796874 0.467071 0.219056 H\n0.906675 0.595369 0.793878 H\n0.219056 0.796874 0.467071 H\n0.595369 0.793878 0.906675 H\n0.206122 0.093325 0.404631 H\n0.634643 0.150589 0.131945 H\n0.440185 0.846561 0.339061 H\n0.144538 0.257790 0.804886 H\n0.131945 0.634643 0.150589 H\n0.054600 0.490275 0.353189 H\n0.153439 0.660939 0.559815 H\n0.789030 0.591180 0.668559 H\n0.767030 0.560529 0.169841 C\n0.830159 0.232970 0.439471 C\n0.866297 0.534521 0.719545 C\n0.534521 0.719545 0.866297 C\n0.280455 0.133703 0.465479 C\n0.700922 0.362771 0.745976 C\n0.362771 0.745976 0.700922 C\n0.719545 0.866297 0.534521 C\n0.133703 0.465479 0.280455 C\n0.745976 0.700922 0.362771 C\n0.232970 0.439471 0.830159 C\n0.465479 0.280455 0.133703 C\n0.560529 0.169841 0.767030 C\n0.637229 0.254024 0.299078 C\n0.169841 0.767030 0.560529 C\n0.254024 0.299078 0.637229 C\n0.439471 0.830159 0.232970 C\n0.299078 0.637229 0.254024 C\n0.781824 0.812342 0.417100 N\n0.417100 0.781824 0.812342 N\n0.243633 0.800787 0.672828 N\n0.812342 0.417100 0.781824 N\n0.327172 0.756367 0.199213 N\n0.187658 0.582900 0.218176 N\n0.672828 0.243633 0.800787 N\n0.756367 0.199213 0.327172 N\n0.199213 0.327172 0.756367 N\n0.800787 0.672828 0.243633 N\n0.582900 0.218176 0.187658 N\n0.218176 0.187658 0.582900 N\n0.741677 0.979359 0.033935 Cl\n0.966065 0.258323 0.020641 Cl\n0.033935 0.741677 0.979359 Cl\n0.258323 0.020641 0.966065 Cl\n0.020641 0.966065 0.258323 Cl\n0.979359 0.033935 0.741677 Cl\n0.578585 0.334528 0.376439 O\n0.334528 0.376439 0.578585 O\n0.376439 0.578585 0.334528 O\n0.623561 0.421415 0.665472 O\n0.665472 0.623561 0.421415 O\n0.421415 0.665472 0.623561 O\n",
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"formula_full": "Y2 H48 C18 N12 Cl6 O6",
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"spacegroup": 148
},
{
"id": "mp-764507",
"created_at": "2022-09-04T14:39:08.211186Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.229282 0.000000 0.000000\n0.117173 9.136873 0.000000\n0.242052 0.215081 10.093508\nLi Fe B O\n5 8 8 24\ndirect\n0.150934 0.173034 0.652871 Li\n0.330512 0.330120 0.404723 Li\n0.326943 0.324580 0.919325 Li\n0.825464 0.826309 0.415818 Li\n0.830204 0.825694 0.915436 Li\n0.174224 0.826944 0.632608 Fe\n0.165408 0.504848 0.132973 Fe\n0.323811 0.999107 0.881333 Fe\n0.350690 0.658048 0.376456 Fe\n0.658430 0.348822 0.630496 Fe\n0.666132 0.003913 0.134401 Fe\n0.846117 0.163883 0.377311 Fe\n0.815509 0.505588 0.878748 Fe\n0.153187 0.497176 0.624787 B\n0.168014 0.832950 0.127467 B\n0.338087 0.997521 0.382905 B\n0.330235 0.667357 0.879862 B\n0.673093 0.003390 0.626412 B\n0.667965 0.332683 0.125859 B\n0.835916 0.498306 0.373614 B\n0.824848 0.167858 0.877511 B\n0.098161 0.483056 0.334225 O\n0.088905 0.171342 0.858127 O\n0.177991 0.788379 0.834395 O\n0.210194 0.869252 0.423417 O\n0.221228 0.130580 0.387527 O\n0.203726 0.540436 0.923614 O\n0.283563 0.365985 0.605851 O\n0.324677 0.949149 0.090065 O\n0.267548 0.629315 0.586430 O\n0.274888 0.701259 0.167760 O\n0.407300 0.347772 0.118017 O\n0.409201 0.995506 0.660724 O\n0.596919 0.983982 0.339244 O\n0.586689 0.680038 0.881707 O\n0.674568 0.290053 0.851134 O\n0.702376 0.372263 0.409008 O\n0.725387 0.633271 0.377481 O\n0.707686 0.037364 0.922215 O\n0.825509 0.447859 0.090147 O\n0.817347 0.876505 0.620232 O\n0.783969 0.136099 0.595322 O\n0.775964 0.199423 0.165214 O\n0.908526 0.848697 0.116650 O\n0.909549 0.498192 0.675752 O\n",
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"formula_full": "Li5 Fe8 B8 O24",
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"spacegroup": 1
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{
"id": "mp-1519550",
"created_at": "2022-09-04T14:39:08.212086Z",
"structure_string": "Sr2 Ni1 Bi1 O6\n1.0\n-0.000000 -4.081126 -4.081126\n4.081126 0.000000 -4.081126\n4.081126 -4.081126 0.000000\nSr Ni Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Ni\n-0.000000 0.000000 -0.000000 Bi\n0.743299 0.256701 0.256701 O\n0.256701 0.743299 0.743299 O\n0.743299 0.256701 0.743299 O\n0.256701 0.743299 0.256701 O\n0.743299 0.743299 0.256701 O\n0.256701 0.256701 0.743299 O\n",
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"density_atomic": 0.07355801386872292,
"volume": 135.94711811885978,
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"formula_full": "Sr2 Ni1 Bi1 O6",
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{
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"created_at": "2022-09-04T14:39:08.214484Z",
"structure_string": "Eu4 Mn2 Ge8 O24\n1.0\n7.178617 -7.197351 0.000000\n7.178617 7.197351 0.000000\n0.000000 0.000000 5.033748\nEu Mn Ge O\n4 2 8 24\ndirect\n0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.750000 0.750000 0.500000 Eu\n0.250000 0.250000 0.500000 Eu\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.743925 0.473453 0.992382 Ge\n0.256075 0.526547 0.007618 Ge\n0.243925 0.973453 0.007618 Ge\n0.756075 0.026547 0.992382 Ge\n0.473453 0.743925 0.007618 Ge\n0.526547 0.256075 0.992382 Ge\n0.973453 0.243925 0.992382 Ge\n0.026547 0.756075 0.007618 Ge\n0.549849 0.659005 0.272277 O\n0.065387 0.324071 0.235951 O\n0.434613 0.175929 0.235951 O\n0.950151 0.840995 0.272277 O\n0.450151 0.340995 0.727723 O\n0.934613 0.675929 0.764049 O\n0.565387 0.824071 0.764049 O\n0.049849 0.159005 0.727723 O\n0.659005 0.549849 0.727723 O\n0.324071 0.065387 0.764049 O\n0.175929 0.434613 0.764049 O\n0.840995 0.950151 0.727723 O\n0.340995 0.450151 0.272277 O\n0.675929 0.934613 0.235951 O\n0.824071 0.565387 0.235951 O\n0.159005 0.049849 0.272277 O\n0.369751 0.630249 0.827749 O\n0.868164 0.368164 0.835194 O\n0.631836 0.131836 0.835194 O\n0.130249 0.869751 0.827749 O\n0.630249 0.369751 0.172251 O\n0.131836 0.631836 0.164806 O\n0.368164 0.868164 0.164806 O\n0.869751 0.130249 0.172251 O\n",
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{
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"structure_string": "Bi1 Pd2 Au1\n1.0\n0.000000 3.348941 3.348941\n3.348941 0.000000 3.348941\n3.348941 3.348941 0.000000\nBi Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Bi\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Au\n",
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{
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"structure_string": "Sm1 Y4 Se5\n1.0\n16.693003 -2.062771 0.000000\n16.693003 2.062771 0.000000\n16.438105 0.000000 3.563720\nSm Y Se\n1 4 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.599772 0.599772 0.599772 Y\n0.200043 0.200043 0.200043 Y\n0.799957 0.799957 0.799957 Y\n0.400228 0.400228 0.400228 Y\n0.701341 0.701341 0.701341 Se\n0.100107 0.100107 0.100107 Se\n0.500000 0.500000 0.500000 Se\n0.298659 0.298659 0.298659 Se\n0.899893 0.899893 0.899893 Se\n",
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{
"id": "mp-1224853",
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"structure_string": "Ga2 Ag2 Te2 Se2\n1.0\n-3.101784 3.146467 5.865309\n3.101784 -3.146467 5.865309\n3.101784 3.146467 -5.865309\nGa Ag Te Se\n2 2 2 2\ndirect\n0.134230 0.884230 0.250000 Ga\n0.365770 0.615770 0.750000 Ga\n0.629652 0.379652 0.250000 Ag\n0.870348 0.120348 0.750000 Ag\n0.250000 0.518021 0.268021 Te\n0.750000 0.981979 0.231979 Te\n0.469364 0.250000 0.719364 Se\n0.030636 0.750000 0.780636 Se\n",
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"formula_full": "Ga2 Ag2 Te2 Se2",
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{
"id": "mp-1197290",
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"structure_string": "Tb12 Ga20\n1.0\n6.137740 0.000000 0.000000\n0.000000 9.735035 0.000000\n0.000000 0.000000 11.499997\nTb Ga\n12 20\ndirect\n0.848879 0.750000 0.073614 Tb\n0.651121 0.750000 0.573614 Tb\n0.151121 0.250000 0.926386 Tb\n0.348879 0.250000 0.426386 Tb\n0.889548 0.509210 0.351959 Tb\n0.610452 0.990790 0.851959 Tb\n0.110452 0.009210 0.648041 Tb\n0.389548 0.490790 0.148041 Tb\n0.110452 0.490790 0.648041 Tb\n0.389548 0.009210 0.148041 Tb\n0.889548 0.990790 0.351959 Tb\n0.610452 0.509210 0.851959 Tb\n0.874811 0.053251 0.090916 Ga\n0.625189 0.446749 0.590916 Ga\n0.125189 0.553251 0.909084 Ga\n0.374811 0.946749 0.409084 Ga\n0.125189 0.946749 0.909084 Ga\n0.374811 0.553251 0.409084 Ga\n0.874811 0.446749 0.090916 Ga\n0.625189 0.053251 0.590916 Ga\n0.175971 0.750000 0.252093 Ga\n0.324029 0.750000 0.752093 Ga\n0.824029 0.250000 0.747907 Ga\n0.675971 0.250000 0.247907 Ga\n0.370467 0.750000 0.004820 Ga\n0.129533 0.750000 0.504820 Ga\n0.629533 0.250000 0.995180 Ga\n0.870467 0.250000 0.495180 Ga\n0.602102 0.750000 0.298829 Ga\n0.897898 0.750000 0.798829 Ga\n0.397898 0.250000 0.701171 Ga\n0.102102 0.250000 0.201171 Ga\n",
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"formula_full": "Tb12 Ga20",
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{
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{
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{
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{
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"structure_string": "Na1 Nd3 Ti3 Mn1 O12\n1.0\n5.499195 0.000000 0.000000\n0.012090 5.656948 0.000000\n0.032851 0.017159 7.885426\nNa Nd Ti Mn O\n1 3 3 1 12\ndirect\n0.497258 0.481868 0.249795 Na\n0.017041 0.949638 0.241615 Nd\n0.512514 0.550893 0.762916 Nd\n0.988599 0.051298 0.754506 Nd\n0.498357 0.021090 0.503802 Ti\n0.009893 0.511686 0.491451 Ti\n0.503607 0.004210 0.016336 Ti\n0.004033 0.495806 0.006750 Mn\n0.587411 0.023113 0.253804 O\n0.916462 0.518494 0.266886 O\n0.413663 0.971889 0.738663 O\n0.093895 0.472249 0.734175 O\n0.784599 0.804147 0.952892 O\n0.707510 0.272940 0.555983 O\n0.203987 0.197230 0.459679 O\n0.311249 0.720506 0.039027 O\n0.204607 0.177011 0.030355 O\n0.270076 0.723721 0.453331 O\n0.776420 0.780696 0.549060 O\n0.698819 0.271513 0.938975 O\n",
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