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{
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{
"id": "mp-1044174",
"created_at": "2022-09-04T14:40:28.933677Z",
"structure_string": "Si2 Sn13 Sb2 O28\n1.0\n6.844510 0.000000 0.000000\n2.339419 9.528089 0.000000\n2.243843 0.124985 11.236430\nSi Sn Sb O\n2 13 2 28\ndirect\n0.789850 0.718786 0.985039 Si\n0.210150 0.281214 0.014961 Si\n0.289403 0.366757 0.725286 Sn\n0.238041 0.665949 0.204299 Sn\n0.952748 0.649733 0.697073 Sn\n0.710597 0.633243 0.274714 Sn\n0.761959 0.334051 0.795701 Sn\n0.290601 0.088781 0.431923 Sn\n0.669175 0.337328 0.122167 Sn\n0.000000 0.000000 0.000000 Sn\n0.476898 0.980375 0.172788 Sn\n0.330825 0.662672 0.877833 Sn\n0.047252 0.350267 0.302927 Sn\n0.523102 0.019625 0.827212 Sn\n0.709399 0.911219 0.568077 Sn\n0.875470 0.992825 0.300755 Sb\n0.124530 0.007175 0.699245 Sb\n0.991008 0.572943 0.321268 O\n0.412602 0.687384 0.329235 O\n0.015917 0.750747 0.972025 O\n0.613442 0.873090 0.007526 O\n0.587398 0.312616 0.670765 O\n0.008992 0.427057 0.678732 O\n0.381685 0.937090 0.570476 O\n0.618315 0.062910 0.429524 O\n0.386558 0.126910 0.992474 O\n0.718943 0.103841 0.177418 O\n0.737422 0.611260 0.095284 O\n0.750880 0.408948 0.278876 O\n0.038772 0.126131 0.566659 O\n0.126990 0.898705 0.184265 O\n0.223195 0.349368 0.140370 O\n0.984083 0.249253 0.027975 O\n0.873010 0.101295 0.815735 O\n0.281057 0.896159 0.822582 O\n0.961228 0.873869 0.433341 O\n0.728907 0.844962 0.251337 O\n0.271093 0.155038 0.748663 O\n0.776805 0.650632 0.859630 O\n0.964359 0.864854 0.677963 O\n0.731632 0.705184 0.603608 O\n0.262578 0.388740 0.904716 O\n0.035641 0.135146 0.322037 O\n0.249120 0.591052 0.721124 O\n0.268368 0.294816 0.396392 O\n",
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"formula_full": "Si2 Sn13 Sb2 O28",
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{
"id": "mp-865176",
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"structure_string": "Hf1 Cu3\n1.0\n0.000000 3.052241 3.052241\n3.052241 0.000000 3.052241\n3.052241 3.052241 0.000000\nHf Cu\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.250000 0.250000 0.250000 Cu\n0.750000 0.750000 0.750000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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"formula_full": "Hf1 Cu3",
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{
"id": "mp-676987",
"created_at": "2022-09-04T14:40:28.958058Z",
"structure_string": "Yb14 Ti10 O41\n1.0\n3.746194 6.081921 0.000000\n-3.746194 6.081921 0.000000\n0.000000 0.021132 18.071669\nYb Ti O\n14 10 41\ndirect\n0.034397 0.034397 0.018103 Yb\n0.346414 0.856699 0.816518 Yb\n0.511471 0.511471 0.017747 Yb\n0.331380 0.331380 0.841426 Yb\n0.350614 0.350614 0.334289 Yb\n0.531955 0.966593 0.492686 Yb\n0.843608 0.843608 0.830331 Yb\n0.966593 0.531955 0.492686 Yb\n0.154478 0.154478 0.661557 Yb\n0.996703 0.996703 0.489220 Yb\n0.856699 0.346414 0.816518 Yb\n0.144902 0.650443 0.167711 Yb\n0.650443 0.144902 0.167711 Yb\n0.837398 0.837398 0.328086 Yb\n0.516242 0.026840 0.999768 Ti\n0.650285 0.650285 0.667265 Ti\n0.193827 0.648981 0.680147 Ti\n0.026840 0.516242 0.999768 Ti\n0.326657 0.848873 0.342044 Ti\n0.848873 0.326657 0.342044 Ti\n0.502781 0.502781 0.517709 Ti\n0.648981 0.193827 0.680147 Ti\n0.632001 0.632001 0.211006 Ti\n0.156632 0.156632 0.164777 Ti\n0.680261 0.680261 0.767895 O\n0.830761 0.345069 0.945186 O\n0.660782 0.177795 0.780608 O\n0.475368 0.475368 0.630916 O\n0.345069 0.830761 0.945186 O\n0.314436 0.314436 0.470872 O\n0.325471 0.325471 0.697289 O\n0.533542 0.982277 0.893745 O\n0.606637 0.959803 0.641001 O\n0.315263 0.315263 0.971297 O\n0.177795 0.660782 0.780608 O\n0.982277 0.533542 0.893745 O\n0.179964 0.179964 0.779046 O\n0.363842 0.737820 0.442744 O\n0.346803 0.820448 0.682629 O\n0.959803 0.606637 0.641001 O\n0.055477 0.055477 0.369269 O\n0.201789 0.669058 0.537269 O\n0.005700 0.005700 0.148445 O\n0.194996 0.693781 0.292098 O\n0.947333 0.947333 0.656764 O\n0.737820 0.363842 0.442744 O\n0.016463 0.016463 0.887434 O\n0.820448 0.346803 0.682629 O\n0.669058 0.201789 0.537269 O\n0.838739 0.838739 0.449093 O\n0.025761 0.354742 0.083249 O\n0.009207 0.467716 0.366386 O\n0.778750 0.778750 0.197865 O\n0.693781 0.194996 0.292098 O\n0.719587 0.719587 0.012595 O\n0.898249 0.351290 0.231307 O\n0.610548 0.610548 0.316478 O\n0.467716 0.009207 0.366386 O\n0.644961 0.644961 0.552566 O\n0.354742 0.025761 0.083249 O\n0.351290 0.898249 0.231307 O\n0.519923 0.519923 0.143060 O\n0.682502 0.134745 0.037227 O\n0.295526 0.295526 0.211884 O\n0.134745 0.682502 0.037227 O\n",
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],
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"density": 7.1729655107664145,
"density_atomic": 0.07893217296870882,
"volume": 823.4918355252685,
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"formula_full": "Yb14 Ti10 O41",
"formula_reduced": "Yb14Ti10O41",
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"energy": -505.72902992,
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"spacegroup": 8
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{
"id": "mp-976783",
"created_at": "2022-09-04T14:40:29.135829Z",
"structure_string": "Ge3 F1\n1.0\n0.000000 3.195594 3.195594\n3.195594 0.000000 3.195594\n3.195594 3.195594 0.000000\nGe F\n3 1\ndirect\n0.750000 0.750000 0.750000 Ge\n0.250000 0.250000 0.250000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 F\n",
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{
"id": "mp-866684",
"created_at": "2022-09-04T14:40:28.445280Z",
"structure_string": "Rb2 Th6 F26\n1.0\n7.132031 0.000000 0.000000\n0.000000 8.049581 0.000000\n0.000000 0.000000 8.869914\nRb Th F\n2 6 26\ndirect\n0.978259 0.500000 0.692832 Rb\n0.021741 0.500000 0.192832 Rb\n0.477667 0.755962 0.924791 Th\n0.522333 0.244038 0.424791 Th\n0.477667 0.244038 0.924791 Th\n0.522333 0.755962 0.424791 Th\n0.986399 0.000000 0.047591 Th\n0.013601 0.000000 0.547591 Th\n0.652867 0.500000 0.938051 F\n0.347133 0.500000 0.438051 F\n0.567674 0.686844 0.679752 F\n0.432326 0.313156 0.179752 F\n0.567674 0.313156 0.679752 F\n0.432326 0.686844 0.179752 F\n0.765940 0.223074 0.060801 F\n0.234060 0.776926 0.560801 F\n0.765940 0.776926 0.060801 F\n0.234060 0.223074 0.560801 F\n0.841791 0.240323 0.473253 F\n0.158209 0.759677 0.973253 F\n0.841791 0.759677 0.473253 F\n0.158209 0.240323 0.973253 F\n0.950943 0.846171 0.752443 F\n0.049057 0.153829 0.252443 F\n0.950943 0.153829 0.752443 F\n0.049057 0.846171 0.252443 F\n0.680081 0.500000 0.367862 F\n0.319919 0.500000 0.867862 F\n0.335242 0.000000 0.789083 F\n0.664758 0.000000 0.289083 F\n0.663961 0.000000 0.892293 F\n0.336039 0.000000 0.392293 F\n0.634969 0.000000 0.568707 F\n0.365031 0.000000 0.068707 F\n",
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{
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"structure_string": "Tl1 Sb1 F6\n1.0\n3.524200 -3.976594 0.000000\n3.524200 3.976594 0.000000\n-0.962862 0.000000 5.225532\nTl Sb F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Sb\n0.754151 0.754151 0.415970 F\n0.415970 0.754151 0.754151 F\n0.584030 0.245849 0.245849 F\n0.245849 0.245849 0.584030 F\n0.245849 0.584030 0.245849 F\n0.754151 0.415970 0.754151 F\n",
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{
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"structure_string": "Na2 Fe1 Hg1 F6\n1.0\n6.246849 0.000000 0.000000\n3.123425 5.409930 0.000000\n3.123425 1.803310 5.100531\nNa Fe Hg F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Hg\n0.221796 0.778204 0.221796 F\n0.778204 0.778204 0.221796 F\n0.778204 0.221796 0.778204 F\n0.778204 0.221796 0.221796 F\n0.221796 0.778204 0.778204 F\n0.221796 0.221796 0.778204 F\n",
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{
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"structure_string": "Li10 Mn4 Fe2 B8 O24\n1.0\n9.159014 0.000000 0.000000\n0.000000 5.297302 0.000000\n0.000000 4.997649 9.762095\nLi Mn Fe B O\n10 4 2 8 24\ndirect\n0.235319 0.489217 0.348637 Li\n0.918708 0.458216 0.370641 Li\n0.245335 0.936973 0.879203 Li\n0.418628 0.545670 0.127067 Li\n0.733724 0.500238 0.161215 Li\n0.754665 0.936973 0.379203 Li\n0.764681 0.489217 0.848637 Li\n0.081292 0.458216 0.870641 Li\n0.581372 0.545670 0.627067 Li\n0.266276 0.500238 0.661215 Li\n0.571000 0.972079 0.880476 Mn\n0.080639 0.025223 0.623225 Mn\n0.429000 0.972079 0.380476 Mn\n0.919361 0.025223 0.123225 Mn\n0.744999 0.068436 0.609950 Fe\n0.255001 0.068436 0.109950 Fe\n0.574761 0.452987 0.381968 B\n0.914820 0.969154 0.864852 B\n0.074673 0.545624 0.121065 B\n0.410348 0.035652 0.631579 B\n0.085180 0.969154 0.364852 B\n0.425239 0.452987 0.881968 B\n0.589652 0.035652 0.131579 B\n0.925327 0.545624 0.621065 B\n0.585486 0.821174 0.091033 O\n0.916724 0.324326 0.585148 O\n0.203160 0.679478 0.124346 O\n0.939225 0.614901 0.153353 O\n0.541313 0.128338 0.666395 O\n0.282979 0.158830 0.643012 O\n0.439082 0.387811 0.346295 O\n0.698713 0.290918 0.389316 O\n0.783445 0.864761 0.843222 O\n0.045954 0.880608 0.831010 O\n0.084256 0.170308 0.414819 O\n0.411192 0.679078 0.912172 O\n0.083276 0.324326 0.085148 O\n0.414514 0.821174 0.591033 O\n0.458687 0.128338 0.166395 O\n0.717021 0.158830 0.143012 O\n0.796840 0.679478 0.624346 O\n0.060775 0.614901 0.653353 O\n0.216555 0.864761 0.343222 O\n0.954046 0.880608 0.331010 O\n0.560918 0.387811 0.846295 O\n0.301287 0.290918 0.889316 O\n0.588808 0.679078 0.412172 O\n0.915744 0.170308 0.914819 O\n",
"nsites": 48,
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"formula_full": "Li10 Mn4 Fe2 B8 O24",
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{
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{
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}