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{
"id": "mp-690785",
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"structure_string": "Na2 H6 Pt1\n1.0\n0.000000 3.686008 3.686008\n3.686008 0.000000 3.686008\n3.686008 3.686008 0.000000\nNa H Pt\n2 6 1\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.776184 0.776184 0.223816 H\n0.223816 0.776184 0.223816 H\n0.776184 0.223816 0.223816 H\n0.223816 0.223816 0.776184 H\n0.776184 0.223816 0.776184 H\n0.223816 0.776184 0.776184 H\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Fe12 O12 F12\n1.0\n3.087248 0.000000 0.000000\n0.000000 9.488148 0.000000\n0.000000 0.027890 14.259626\nFe O F\n12 12 12\ndirect\n0.000000 0.009052 0.993357 Fe\n0.000000 0.495100 0.994808 Fe\n0.500000 0.254818 0.850927 Fe\n0.500000 0.747241 0.851894 Fe\n0.000000 0.005853 0.661956 Fe\n0.000000 0.497227 0.658601 Fe\n0.500000 0.719462 0.500033 Fe\n0.500000 0.250484 0.514094 Fe\n0.000000 0.993383 0.327005 Fe\n0.000000 0.514836 0.330642 Fe\n0.500000 0.253714 0.145800 Fe\n0.500000 0.750578 0.179206 Fe\n0.500000 0.410745 0.934572 O\n0.500000 0.905637 0.935936 O\n0.000000 0.152193 0.892257 O\n0.000000 0.654070 0.899563 O\n0.500000 0.400030 0.600246 O\n0.000000 0.145388 0.566914 O\n0.000000 0.660123 0.566366 O\n0.500000 0.590127 0.396244 O\n0.500000 0.907207 0.271369 O\n0.000000 0.651068 0.229664 O\n0.000000 0.355521 0.101815 O\n0.500000 0.094302 0.062820 O\n0.000000 0.343260 0.767128 F\n0.000000 0.854211 0.762146 F\n0.500000 0.094123 0.729388 F\n0.500000 0.597880 0.733102 F\n0.500000 0.902260 0.603434 F\n0.000000 0.338347 0.433907 F\n0.000000 0.854391 0.436116 F\n0.500000 0.097404 0.396515 F\n0.500000 0.394317 0.270566 F\n0.000000 0.153105 0.232296 F\n0.000000 0.844768 0.103944 F\n0.500000 0.607777 0.065373 F\n",
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"formula_full": "Fe12 O12 F12",
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{
"id": "mp-1247933",
"created_at": "2022-09-04T14:43:02.912777Z",
"structure_string": "Na5 Mn7 O15\n1.0\n-4.274554 4.578454 -0.163615\n4.303999 -0.132570 4.708023\n3.766792 8.809506 -4.431621\nNa Mn O\n5 7 15\ndirect\n0.882672 0.184433 0.427382 Na\n0.118033 0.321918 0.075253 Na\n0.489818 0.752965 0.255334 Na\n0.881182 0.706221 0.922744 Na\n0.123239 0.796788 0.567494 Na\n0.499944 0.015006 0.003248 Mn\n0.526356 0.292424 0.238192 Mn\n0.502177 0.487426 0.501663 Mn\n0.499746 0.250805 0.751943 Mn\n0.984344 0.753718 0.237996 Mn\n0.999397 0.250517 0.751366 Mn\n0.498954 0.751430 0.752157 Mn\n0.677758 0.115535 0.131282 O\n0.260322 0.109012 0.156977 O\n0.734486 0.589779 0.140451 O\n0.737760 0.396094 0.352134 O\n0.766102 0.158827 0.650933 O\n0.310228 0.381064 0.383827 O\n0.738266 0.801766 0.392997 O\n0.734694 0.322514 0.884064 O\n0.263885 0.707195 0.116579 O\n0.266751 0.174810 0.618360 O\n0.686248 0.585603 0.634247 O\n0.233433 0.343356 0.851806 O\n0.261242 0.583053 0.645604 O\n0.736709 0.920925 0.858016 O\n0.316117 0.918684 0.870832 O\n",
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"formula_full": "Na5 Mn7 O15",
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"spacegroup": 1
},
{
"id": "mp-29532",
"created_at": "2022-09-04T14:43:02.286263Z",
"structure_string": "Ca22 Re8 O48\n1.0\n-5.555808 5.555808 8.343563\n5.555808 -5.555808 8.343563\n5.555808 5.555808 -8.343563\nCa Re O\n22 8 48\ndirect\n0.366185 0.866185 0.500000 Ca\n0.616185 0.616185 0.000000 Ca\n0.882468 0.382468 0.500000 Ca\n0.132468 0.132468 0.000000 Ca\n0.673290 0.173290 0.500000 Ca\n0.923290 0.923290 0.000000 Ca\n0.433852 0.666930 0.198531 Ca\n0.416930 0.718399 0.733079 Ca\n0.985321 0.683852 0.266921 Ca\n0.468399 0.235321 0.801469 Ca\n0.030968 0.766818 0.701567 Ca\n0.516818 0.315250 0.235849 Ca\n0.079401 0.280968 0.764151 Ca\n0.065250 0.329401 0.298433 Ca\n0.813531 0.881226 0.466926 Ca\n0.631226 0.664300 0.567695 Ca\n0.096605 0.063531 0.432305 Ca\n0.414300 0.346605 0.533074 Ca\n0.399797 0.928810 0.065178 Ca\n0.678810 0.113633 0.029013 Ca\n0.084619 0.649797 0.970987 Ca\n0.863633 0.334619 0.934822 Ca\n0.248931 0.000655 0.750587 Re\n0.750655 0.500068 0.251723 Re\n0.248345 0.498931 0.748277 Re\n0.250068 0.498345 0.249413 Re\n0.740183 0.998827 0.740109 Re\n0.748827 0.508718 0.758644 Re\n0.750074 0.990183 0.241356 Re\n0.258718 0.000074 0.259891 Re\n0.761671 0.474514 0.080381 O\n0.224514 0.644133 0.212843 O\n0.431289 0.011671 0.787157 O\n0.394133 0.681289 0.919619 O\n0.863096 0.372000 0.277386 O\n0.122000 0.344614 0.008905 O\n0.335709 0.113096 0.991095 O\n0.094614 0.585709 0.722614 O\n0.585562 0.330247 0.084686 O\n0.080247 0.495561 0.244685 O\n0.250875 0.835562 0.755315 O\n0.245561 0.500875 0.915314 O\n0.163482 0.886516 0.509189 O\n0.636516 0.627327 0.223034 O\n0.404293 0.413482 0.776966 O\n0.377327 0.654293 0.490811 O\n0.246178 0.164844 0.743944 O\n0.914844 0.670900 0.418665 O\n0.252235 0.496178 0.581335 O\n0.420900 0.502235 0.256056 O\n0.065355 0.990214 0.710652 O\n0.740214 0.529562 0.424858 O\n0.104704 0.315355 0.575141 O\n0.279562 0.354704 0.289348 O\n0.624901 0.934335 0.281886 O\n0.684335 0.902449 0.809434 O\n0.093015 0.874901 0.190566 O\n0.652449 0.343015 0.718114 O\n0.326988 0.843244 0.191732 O\n0.593244 0.901513 0.016256 O\n0.419540 0.122480 0.322743 O\n0.872480 0.049737 0.202941 O\n0.846797 0.669540 0.797059 O\n0.799737 0.096797 0.677257 O\n0.885888 0.399344 0.716952 O\n0.149344 0.932392 0.013457 O\n0.918936 0.135888 0.986543 O\n0.682392 0.168936 0.283048 O\n0.345078 0.070144 0.491434 O\n0.820144 0.828710 0.225066 O\n0.603643 0.595078 0.774934 O\n0.578710 0.853643 0.508566 O\n0.166127 0.145946 0.292822 O\n0.895946 0.103124 0.479819 O\n0.623305 0.416127 0.520181 O\n0.853124 0.873305 0.707178 O\n0.651513 0.135257 0.808268 O\n0.885257 0.576988 0.983744 O\n",
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{
"id": "mp-1043242",
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"structure_string": "Ca2 Mn4 O10\n1.0\n3.801611 0.000000 0.000000\n-1.900805 5.423830 0.000000\n0.000000 0.000000 11.394144\nCa Mn O\n2 4 10\ndirect\n0.905038 0.810075 0.750000 Ca\n0.094963 0.189926 0.250000 Ca\n0.211407 0.422815 0.596147 Mn\n0.788594 0.577186 0.403852 Mn\n0.788594 0.577186 0.096148 Mn\n0.211407 0.422815 0.903853 Mn\n0.718126 0.436252 0.250000 O\n0.281875 0.563749 0.750000 O\n0.243809 0.487616 0.075188 O\n0.756193 0.512385 0.924812 O\n0.756193 0.512385 0.575188 O\n0.243809 0.487616 0.424811 O\n0.055771 0.111540 0.620004 O\n0.944229 0.888459 0.379996 O\n0.055771 0.111540 0.879996 O\n0.944229 0.888459 0.120005 O\n",
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{
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"structure_string": "Ce1 Cu1 O3\n1.0\n3.832895 0.000000 0.000000\n0.000000 3.832895 0.000000\n0.000000 0.000000 3.832895\nCe Cu O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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{
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{
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"structure_string": "Fe6 Bi6 O18\n1.0\n-0.056523 0.000000 -5.611247\n0.000000 -7.944785 0.000000\n-8.478974 3.972393 2.940568\nFe Bi O\n6 6 18\ndirect\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.674882 0.170158 0.833342 Fe\n0.674882 0.663184 0.833342 Fe\n0.325118 0.829842 0.166658 Fe\n0.325118 0.336816 0.166658 Fe\n0.468190 0.248930 0.497861 Bi\n0.531810 0.751070 0.502139 Bi\n0.215326 0.417404 0.834807 Bi\n0.784674 0.582596 0.165193 Bi\n0.204975 0.915051 0.830102 Bi\n0.795025 0.084949 0.169898 Bi\n0.580042 0.384325 0.768650 O\n0.419958 0.615675 0.231350 O\n0.000000 0.287424 0.000000 O\n0.000000 0.712576 0.000000 O\n0.764412 0.049346 0.635969 O\n0.764412 0.586623 0.635969 O\n0.235588 0.950654 0.364031 O\n0.235588 0.413377 0.364031 O\n0.707020 0.941895 0.303328 O\n0.707020 0.361433 0.303328 O\n0.292980 0.058105 0.696672 O\n0.292980 0.638567 0.696672 O\n0.500000 0.320468 0.000000 O\n0.500000 0.679532 0.000000 O\n0.631847 0.943163 0.886326 O\n0.368153 0.056837 0.113674 O\n0.082048 0.268988 0.537976 O\n0.917952 0.731012 0.462024 O\n",
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{
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"structure_string": "Tb2 Cr2 O8\n1.0\n5.085726 0.000000 0.000000\n0.000000 5.085726 0.000000\n-2.542863 -2.542863 5.678304\nTb Cr O\n2 2 8\ndirect\n0.625000 0.875000 0.250000 Tb\n0.375000 0.125000 0.750000 Tb\n0.125000 0.375000 0.250000 Cr\n0.875000 0.625000 0.750000 Cr\n0.346387 0.193581 0.403639 O\n0.057252 0.710058 0.403639 O\n0.693581 0.557252 0.903639 O\n0.210058 0.846387 0.903639 O\n0.653613 0.806419 0.596361 O\n0.942748 0.289942 0.596361 O\n0.306419 0.442748 0.096361 O\n0.789942 0.153613 0.096361 O\n",
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{
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"structure_string": "Mn3 Co1 O8\n1.0\n4.924229 -2.915227 0.000000\n4.924229 2.915227 0.000000\n3.198366 0.000000 4.745212\nMn Co O\n3 1 8\ndirect\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Co\n0.263236 0.263236 0.263236 O\n0.705218 0.267432 0.267432 O\n0.267432 0.267432 0.705218 O\n0.267432 0.705218 0.267432 O\n0.732568 0.294782 0.732568 O\n0.732568 0.732568 0.294782 O\n0.294782 0.732568 0.732568 O\n0.736764 0.736764 0.736764 O\n",
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"elements": [
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],
"chemical_system": "Co-Mn-O",
"density": 4.28723950349378,
"density_atomic": 0.08808156274122775,
"volume": 136.23736485301072,
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"formula_full": "Mn3 Co1 O8",
"formula_reduced": "Mn3CoO8",
"formula_anonymous": "AB3C8",
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"formation_energy": null,
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"energy_uncorrected": -80.60832876,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:05.824000Z",
"spacegroup": 166
},
{
"id": "mp-755428",
"created_at": "2022-09-04T14:43:03.075181Z",
"structure_string": "Rb12 Cl4 O4\n1.0\n4.355994 0.000000 0.000000\n0.000000 9.069875 0.000000\n0.000000 0.000000 15.941752\nRb Cl O\n12 4 4\ndirect\n0.250000 0.022155 0.594598 Rb\n0.250000 0.173152 0.999860 Rb\n0.750000 0.210048 0.791270 Rb\n0.250000 0.289952 0.291270 Rb\n0.750000 0.326848 0.499860 Rb\n0.750000 0.477845 0.094598 Rb\n0.250000 0.522155 0.905402 Rb\n0.250000 0.673152 0.500140 Rb\n0.750000 0.710048 0.708730 Rb\n0.250000 0.789952 0.208730 Rb\n0.750000 0.826848 0.000140 Rb\n0.750000 0.977845 0.405402 Rb\n0.750000 0.079199 0.174012 Cl\n0.250000 0.420801 0.674012 Cl\n0.750000 0.579199 0.325988 Cl\n0.250000 0.920801 0.825988 Cl\n0.250000 0.168798 0.438951 O\n0.750000 0.331202 0.938951 O\n0.250000 0.668798 0.061049 O\n0.750000 0.831202 0.561049 O\n",
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"chemical_system": "Cl-O-Rb",
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"volume": 629.8318566056885,
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"formula_full": "Rb12 Cl4 O4",
"formula_reduced": "Rb3ClO",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:04.038000Z",
"spacegroup": 62
},
{
"id": "mp-1207846",
"created_at": "2022-09-04T14:43:03.193628Z",
"structure_string": "Y4 Pd2 O8\n1.0\n6.817392 0.000000 0.000000\n0.000000 6.817392 0.000000\n-3.408696 -3.408696 4.753390\nY Pd O\n4 2 8\ndirect\n0.625000 0.875000 0.250000 Y\n0.625000 0.375000 0.250000 Y\n0.625000 0.375000 0.750000 Y\n0.125000 0.375000 0.750000 Y\n0.000000 0.000000 0.000000 Pd\n0.250000 0.750000 0.500000 Pd\n0.409878 0.134363 0.268802 O\n0.858924 0.134439 0.268802 O\n0.384439 0.159878 0.768802 O\n0.840122 0.615637 0.231198 O\n0.384363 0.608924 0.768802 O\n0.391076 0.615561 0.231198 O\n0.865561 0.590122 0.731198 O\n0.865637 0.141076 0.731198 O\n",
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"elements": [
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],
"chemical_system": "O-Pd-Y",
"density": 5.234852165057162,
"density_atomic": 0.06337063430521657,
"volume": 220.9225164540848,
"volume_molar": 9.503046365285106,
"formula_full": "Y4 Pd2 O8",
"formula_reduced": "Y2PdO4",
"formula_anonymous": "AB2C4",
"energy": -113.22988398999998,
"energy_per_atom": -8.08784885642857,
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"energy_uncorrected": -107.73388399,
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"total_magnetization": 3.9999503,
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"updated_at": "2021-11-28T01:35:54.400000Z",
"spacegroup": 227
}
]
}