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{
"id": "mp-1105438",
"created_at": "2022-09-04T14:47:10.854869Z",
"structure_string": "Zn2 As2 Pb1 O10\n1.0\n3.355278 4.275594 0.000000\n-3.355278 4.275594 0.000000\n0.000000 2.779825 7.128098\nZn As Pb O\n2 2 1 10\ndirect\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.567759 0.567759 0.224031 As\n0.432241 0.432241 0.775969 As\n0.000000 0.000000 0.000000 Pb\n0.921263 0.921263 0.550442 O\n0.078737 0.078737 0.449558 O\n0.284869 0.284869 0.996987 O\n0.715131 0.715131 0.003013 O\n0.656213 0.231052 0.259136 O\n0.343787 0.768948 0.740864 O\n0.768948 0.343787 0.740864 O\n0.231052 0.656213 0.259136 O\n0.677779 0.677779 0.379594 O\n0.322221 0.322221 0.620406 O\n",
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{
"id": "mp-18527",
"created_at": "2022-09-04T14:47:09.277407Z",
"structure_string": "Cs4 Mo4 P4 O24\n1.0\n7.969108 -0.035968 -3.161662\n-2.576075 7.541341 -3.161662\n-0.002258 -0.003142 9.910004\nCs Mo P O\n4 4 4 24\ndirect\n0.067782 0.317781 0.250000 Cs\n0.682219 0.932218 0.250000 Cs\n0.932218 0.682218 0.749999 Cs\n0.317781 0.067781 0.750000 Cs\n0.591426 0.408574 0.250000 Mo\n0.158575 0.841426 0.250000 Mo\n0.841426 0.158575 0.750000 Mo\n0.408574 0.591425 0.750000 Mo\n0.505185 0.755185 0.510369 P\n0.244815 0.494815 0.989631 P\n0.494816 0.244816 0.489631 P\n0.755185 0.505184 0.010369 P\n0.597823 0.676867 0.408046 O\n0.268821 0.689778 0.091955 O\n0.323134 0.402177 0.091954 O\n0.310222 0.731179 0.408046 O\n0.402176 0.323134 0.591954 O\n0.731179 0.310223 0.908045 O\n0.676866 0.597823 0.908046 O\n0.689778 0.268821 0.591955 O\n0.666723 0.519556 0.125909 O\n0.393647 0.040814 0.374091 O\n0.480444 0.333277 0.374091 O\n0.959186 0.606353 0.125909 O\n0.920042 0.066470 0.611175 O\n0.455295 0.808868 0.888826 O\n0.933530 0.079959 0.888825 O\n0.191133 0.544706 0.611176 O\n0.079959 0.933530 0.388826 O\n0.544706 0.191133 0.111175 O\n0.333277 0.480444 0.874091 O\n0.808867 0.455295 0.388825 O\n0.040814 0.393646 0.874091 O\n0.519556 0.666723 0.625910 O\n0.606353 0.959185 0.625909 O\n0.066469 0.920042 0.111175 O\n",
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"elements": [
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"density_atomic": 0.0605559055348913,
"volume": 594.491976992358,
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"formula_full": "Cs4 Mo4 P4 O24",
"formula_reduced": "CsMoPO6",
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"spacegroup": 70
},
{
"id": "mp-1078089",
"created_at": "2022-09-04T14:47:09.083557Z",
"structure_string": "Pd3 Pb2 Se2\n1.0\n5.237701 -3.037574 0.000000\n5.237701 3.037574 0.000000\n3.476077 0.000000 4.957545\nPd Pb Se\n3 2 2\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.785024 0.785024 0.785024 Se\n0.214976 0.214976 0.214976 Se\n",
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"formula_full": "Pd3 Pb2 Se2",
"formula_reduced": "Pd3(PbSe)2",
"formula_anonymous": "A2B2C3",
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"spacegroup": 166
},
{
"id": "mp-504567",
"created_at": "2022-09-04T14:47:02.938276Z",
"structure_string": "Mn3 Cu2 O8\n1.0\n2.878592 4.836025 0.000000\n-2.878592 4.836025 0.000000\n0.000000 0.861742 4.955172\nMn Cu O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.743791 0.256209 0.500000 Mn\n0.256209 0.743791 0.500000 Mn\n0.710715 0.710715 0.925269 Cu\n0.289285 0.289285 0.074731 Cu\n0.100603 0.100603 0.640120 O\n0.899397 0.899397 0.359880 O\n0.392982 0.392982 0.387799 O\n0.607018 0.607018 0.612201 O\n0.108785 0.651071 0.861419 O\n0.651071 0.108785 0.861419 O\n0.348929 0.891215 0.138581 O\n0.891215 0.348929 0.138581 O\n",
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"chemical_system": "Cu-Mn-O",
"density": 5.054043456750977,
"density_atomic": 0.09422930138695146,
"volume": 137.96133271343763,
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"formula_full": "Mn3 Cu2 O8",
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"energy": -94.97993353,
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"spacegroup": 12
},
{
"id": "mp-755435",
"created_at": "2022-09-04T14:47:02.960197Z",
"structure_string": "Tl4 Au2\n1.0\n-3.909609 3.909609 2.749194\n3.909609 -3.909609 2.749194\n3.909609 3.909609 -2.749194\nTl Au\n4 2\ndirect\n0.652240 0.152240 0.804480 Tl\n0.152240 0.347760 0.500000 Tl\n0.847760 0.652240 0.500000 Tl\n0.347760 0.847760 0.195520 Tl\n0.500000 0.500000 0.000000 Au\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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],
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"density": 11.96818843635861,
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"volume": 168.086188884565,
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"formula_full": "Tl4 Au2",
"formula_reduced": "Tl2Au",
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"spacegroup": 140
},
{
"id": "mp-1214981",
"created_at": "2022-09-04T14:47:06.942165Z",
"structure_string": "Al4 P8 C4 N12 O40\n1.0\n7.047013 0.000000 0.000000\n0.000000 7.280953 0.000000\n0.000000 0.000000 20.669209\nAl P C N O\n4 8 4 12 40\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Al\n0.375286 0.140559 0.585513 P\n0.624714 0.859441 0.414487 P\n0.875286 0.359441 0.414487 P\n0.624714 0.859441 0.085513 P\n0.124714 0.640559 0.585513 P\n0.375286 0.140559 0.914487 P\n0.124714 0.640559 0.914487 P\n0.875286 0.359441 0.085513 P\n0.219801 0.032843 0.250000 C\n0.780199 0.967157 0.750000 C\n0.719801 0.467157 0.750000 C\n0.280199 0.532843 0.250000 C\n0.126029 0.044988 0.193033 N\n0.873971 0.955012 0.806967 N\n0.626029 0.455012 0.806967 N\n0.873971 0.955012 0.693033 N\n0.373971 0.544988 0.193033 N\n0.126029 0.044988 0.306967 N\n0.373971 0.544988 0.306967 N\n0.626029 0.455012 0.693033 N\n0.410264 0.007197 0.250000 N\n0.589736 0.992803 0.750000 N\n0.910264 0.492803 0.750000 N\n0.089736 0.507197 0.250000 N\n0.287928 0.216796 0.648511 O\n0.712072 0.783204 0.351489 O\n0.787928 0.283204 0.351489 O\n0.712072 0.783204 0.148511 O\n0.212072 0.716796 0.648511 O\n0.287928 0.216796 0.851489 O\n0.212072 0.716796 0.851489 O\n0.787928 0.283204 0.148511 O\n0.222007 0.075830 0.538006 O\n0.777993 0.924170 0.461994 O\n0.722007 0.424170 0.461994 O\n0.777993 0.924170 0.038006 O\n0.277993 0.575830 0.538006 O\n0.222007 0.075830 0.961994 O\n0.277993 0.575830 0.961994 O\n0.722007 0.424170 0.038006 O\n0.000049 0.216591 0.050282 O\n0.999951 0.783409 0.949718 O\n0.500049 0.283409 0.949718 O\n0.999951 0.783409 0.550282 O\n0.499951 0.716591 0.050282 O\n0.000049 0.216591 0.449718 O\n0.499951 0.716591 0.449718 O\n0.500049 0.283409 0.550282 O\n0.504244 0.022415 0.110337 O\n0.495756 0.977585 0.889663 O\n0.004244 0.477585 0.889663 O\n0.495756 0.977585 0.610337 O\n0.995756 0.522415 0.110337 O\n0.504244 0.022415 0.389663 O\n0.995756 0.522415 0.389663 O\n0.004244 0.477585 0.610337 O\n0.368595 0.373607 0.067864 O\n0.631405 0.626393 0.932136 O\n0.868595 0.126393 0.932136 O\n0.631405 0.626393 0.567864 O\n0.131405 0.873607 0.067864 O\n0.368595 0.373607 0.432136 O\n0.131405 0.873607 0.432136 O\n0.868595 0.126393 0.567864 O\n",
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],
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"density": 1.8974416345454501,
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"formula_full": "Al4 P8 C4 N12 O40",
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{
"id": "mp-1216603",
"created_at": "2022-09-04T14:47:05.266567Z",
"structure_string": "Tm2 Fe1 Si4\n1.0\n0.000000 0.000000 3.958633\n4.065324 0.000000 0.000000\n2.032662 7.450682 0.000000\nTm Fe Si\n2 1 4\ndirect\n0.250000 0.897341 0.205318 Tm\n0.750000 0.099940 0.800119 Tm\n0.250000 0.693645 0.612709 Fe\n0.250000 0.543016 0.913968 Si\n0.750000 0.435426 0.129148 Si\n0.250000 0.256950 0.486101 Si\n0.750000 0.757682 0.484636 Si\n",
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"formula_full": "Tm2 Fe1 Si4",
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},
{
"id": "mp-752741",
"created_at": "2022-09-04T14:47:03.807137Z",
"structure_string": "Li4 V4 P4 O16\n1.0\n1.026808 5.416098 -0.045922\n-1.876207 -1.157462 6.107135\n9.468327 0.132935 -0.053647\nLi V P O\n4 4 4 16\ndirect\n0.305625 0.360108 0.100705 Li\n0.694381 0.639894 0.899294 Li\n0.794125 0.483024 0.250824 Li\n0.205881 0.516980 0.749176 Li\n0.226241 0.166986 0.414794 V\n0.773728 0.832998 0.585214 V\n0.723247 0.953777 0.215760 V\n0.276757 0.046212 0.784250 V\n0.185103 0.815260 0.075699 P\n0.814900 0.184738 0.924295 P\n0.325480 0.693813 0.448104 P\n0.674522 0.306192 0.551894 P\n0.396606 0.722013 0.109784 O\n0.603406 0.277985 0.890209 O\n0.914175 0.679694 0.105954 O\n0.085833 0.320312 0.894044 O\n0.760165 0.184222 0.090509 O\n0.239838 0.815783 0.909489 O\n0.168376 0.053281 0.179949 O\n0.831625 0.946722 0.820051 O\n0.150114 0.846308 0.445074 O\n0.849880 0.153692 0.554924 O\n0.606479 0.755866 0.376019 O\n0.393515 0.244135 0.623982 O\n0.214896 0.459818 0.364888 O\n0.785099 0.540183 0.635109 O\n0.645820 0.272039 0.383558 O\n0.354182 0.727965 0.616446 O\n",
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"formula_full": "Li4 V4 P4 O16",
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"spacegroup": 2
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{
"id": "mp-778245",
"created_at": "2022-09-04T14:47:11.486835Z",
"structure_string": "Li16 Fe4 F32\n1.0\n5.654802 0.000000 0.000000\n0.000000 9.626509 0.000000\n0.000000 0.000000 9.871569\nLi Fe F\n16 4 32\ndirect\n0.123316 0.117197 0.923725 Li\n0.123316 0.117197 0.576275 Li\n0.624735 0.130574 0.944809 Li\n0.624735 0.130574 0.555191 Li\n0.124735 0.369426 0.055191 Li\n0.124735 0.369426 0.444809 Li\n0.623316 0.382803 0.076275 Li\n0.623316 0.382803 0.423725 Li\n0.376684 0.617197 0.923725 Li\n0.376684 0.617197 0.576275 Li\n0.875265 0.630574 0.555191 Li\n0.875265 0.630574 0.944809 Li\n0.375265 0.869426 0.055191 Li\n0.375265 0.869426 0.444809 Li\n0.876684 0.882803 0.076275 Li\n0.876684 0.882803 0.423725 Li\n0.364928 0.108814 0.250000 Fe\n0.864928 0.391186 0.750000 Fe\n0.135072 0.608814 0.250000 Fe\n0.635072 0.891186 0.750000 Fe\n0.150059 0.017080 0.116925 F\n0.150059 0.017080 0.383075 F\n0.596693 0.016656 0.123966 F\n0.596693 0.016656 0.376034 F\n0.086967 0.231747 0.750000 F\n0.645998 0.233899 0.750000 F\n0.372019 0.244136 0.007588 F\n0.372019 0.244136 0.492412 F\n0.872019 0.255864 0.507588 F\n0.872019 0.255864 0.992412 F\n0.145998 0.266101 0.250000 F\n0.586967 0.268253 0.250000 F\n0.096693 0.483344 0.623966 F\n0.096693 0.483344 0.876034 F\n0.650059 0.482920 0.616925 F\n0.650059 0.482920 0.883075 F\n0.349941 0.517080 0.116925 F\n0.349941 0.517080 0.383075 F\n0.903307 0.516656 0.123966 F\n0.903307 0.516656 0.376034 F\n0.413033 0.731747 0.750000 F\n0.854002 0.733899 0.750000 F\n0.127981 0.744136 0.007588 F\n0.127981 0.744136 0.492412 F\n0.627981 0.755864 0.507588 F\n0.627981 0.755864 0.992412 F\n0.354002 0.766101 0.250000 F\n0.913033 0.768253 0.250000 F\n0.403307 0.983344 0.623966 F\n0.403307 0.983344 0.876034 F\n0.849941 0.982920 0.616925 F\n0.849941 0.982920 0.883075 F\n",
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"formula_full": "Li16 Fe4 F32",
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