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{
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{
"id": "mp-1210873",
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"structure_string": "Mn4 Al4 Bi4 O20\n1.0\n5.776724 0.000000 0.000000\n0.000000 7.486621 0.000000\n0.000000 0.000000 8.530874\nMn Al Bi O\n4 4 4 20\ndirect\n0.242617 0.000000 0.500000 Mn\n0.757383 0.000000 0.500000 Mn\n0.757383 0.500000 0.000000 Mn\n0.242617 0.500000 0.000000 Mn\n0.000000 0.112074 0.142347 Al\n0.000000 0.887926 0.857653 Al\n0.000000 0.387926 0.642347 Al\n0.000000 0.612074 0.357653 Al\n0.500000 0.359144 0.335423 Bi\n0.500000 0.640856 0.664577 Bi\n0.500000 0.140856 0.835423 Bi\n0.500000 0.859144 0.164577 Bi\n0.000000 0.345131 0.074561 O\n0.000000 0.654869 0.925439 O\n0.000000 0.154869 0.574561 O\n0.000000 0.845131 0.425439 O\n0.208448 0.000000 0.000000 O\n0.791552 0.000000 0.000000 O\n0.791552 0.500000 0.500000 O\n0.208448 0.500000 0.500000 O\n0.240961 0.108881 0.293178 O\n0.759039 0.891119 0.706822 O\n0.240961 0.891119 0.706822 O\n0.759039 0.391119 0.793178 O\n0.759039 0.108881 0.293178 O\n0.240961 0.608881 0.206822 O\n0.759039 0.608881 0.206822 O\n0.240961 0.391119 0.793178 O\n0.500000 0.344510 0.054542 O\n0.500000 0.655490 0.945458 O\n0.500000 0.155490 0.554542 O\n0.500000 0.844510 0.445458 O\n",
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"formula_full": "Mn4 Al4 Bi4 O20",
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"spacegroup": 55
},
{
"id": "mp-1181490",
"created_at": "2022-09-04T14:47:08.658285Z",
"structure_string": "Dy2 Cl6 O12\n1.0\n7.180760 0.000000 0.000000\n0.000000 5.573685 0.000000\n0.000000 3.118447 10.452672\nDy Cl O\n2 6 12\ndirect\n0.256318 0.500000 0.250000 Dy\n0.743682 0.500000 0.750000 Dy\n0.659124 0.706859 0.046361 Cl\n0.340876 0.293141 0.953639 Cl\n0.659124 0.293141 0.453639 Cl\n0.340876 0.706859 0.546361 Cl\n0.073015 0.000000 0.750000 Cl\n0.926985 0.000000 0.250000 Cl\n0.047563 0.175877 0.306295 O\n0.952437 0.824123 0.693705 O\n0.047563 0.824123 0.193705 O\n0.952437 0.175877 0.806295 O\n0.492285 0.747577 0.149740 O\n0.507715 0.252423 0.850260 O\n0.492285 0.252423 0.350260 O\n0.507715 0.747577 0.649740 O\n0.225866 0.607065 0.435978 O\n0.774134 0.392935 0.564022 O\n0.225866 0.392935 0.064022 O\n0.774134 0.607065 0.935978 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Cl-Dy-O",
"density": 2.896407854089048,
"density_atomic": 0.047806818267515205,
"volume": 418.3503676836412,
"volume_molar": 12.596824005943212,
"formula_full": "Dy2 Cl6 O12",
"formula_reduced": "Dy(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -97.96248828,
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"updated_at": "2021-11-28T01:37:57.808000Z",
"spacegroup": 13
},
{
"id": "mp-556127",
"created_at": "2022-09-04T14:47:08.657518Z",
"structure_string": "Mg4 H24 C8 O24\n1.0\n7.558490 0.000000 0.000000\n0.000000 8.536773 0.000000\n0.000000 0.000000 8.754608\nMg H C O\n4 24 8 24\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.838334 0.481740 0.115839 H\n0.930376 0.312574 0.827277 H\n0.161666 0.018260 0.615839 H\n0.154695 0.880808 0.492740 H\n0.569624 0.812574 0.172723 H\n0.069624 0.687426 0.172723 H\n0.430376 0.687426 0.672723 H\n0.930376 0.812574 0.672723 H\n0.345305 0.380808 0.507260 H\n0.661666 0.981740 0.884161 H\n0.845305 0.119192 0.507260 H\n0.338334 0.018260 0.115839 H\n0.154695 0.380808 0.007260 H\n0.661666 0.481740 0.615839 H\n0.069624 0.187426 0.327277 H\n0.569624 0.312574 0.327277 H\n0.654695 0.619192 0.492740 H\n0.845305 0.619192 0.992740 H\n0.345305 0.880808 0.992740 H\n0.161666 0.518260 0.884161 H\n0.430376 0.187426 0.827277 H\n0.838334 0.981740 0.384161 H\n0.654695 0.119192 0.007260 H\n0.338334 0.518260 0.384161 H\n0.516386 0.733228 0.261687 C\n0.483614 0.766772 0.761687 C\n0.483614 0.266772 0.738313 C\n0.016386 0.766772 0.261687 C\n0.016386 0.266772 0.238313 C\n0.983614 0.233228 0.738313 C\n0.983614 0.733228 0.761687 C\n0.516386 0.233228 0.238313 C\n0.043848 0.601094 0.720283 O\n0.772078 0.532285 0.031165 O\n0.727922 0.032285 0.968835 O\n0.978635 0.278865 0.599980 O\n0.543848 0.898906 0.720283 O\n0.272078 0.967715 0.031165 O\n0.227922 0.967715 0.531165 O\n0.456152 0.101094 0.279717 O\n0.043848 0.101094 0.779717 O\n0.272078 0.467715 0.468835 O\n0.021365 0.721135 0.400020 O\n0.543848 0.398906 0.779717 O\n0.521365 0.778865 0.400020 O\n0.021365 0.221135 0.099980 O\n0.956152 0.898906 0.220283 O\n0.956152 0.398906 0.279717 O\n0.521365 0.278865 0.099980 O\n0.727922 0.532285 0.531165 O\n0.456152 0.601094 0.220283 O\n0.227922 0.467715 0.968835 O\n0.978635 0.778865 0.900020 O\n0.478635 0.221135 0.599980 O\n0.478635 0.721135 0.900020 O\n0.772078 0.032285 0.468835 O\n",
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"elements": [
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"H",
"C",
"O"
],
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"density": 1.768096964141397,
"density_atomic": 0.10621497947736064,
"volume": 564.8920735590671,
"volume_molar": 5.669765968634961,
"formula_full": "Mg4 H24 C8 O24",
"formula_reduced": "MgH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -370.51197304,
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"updated_at": "2021-11-28T01:37:49.487000Z",
"spacegroup": 61
},
{
"id": "mp-1195945",
"created_at": "2022-09-04T14:47:08.656474Z",
"structure_string": "Ba4 Ce4 Sn8 Se24\n1.0\n4.289702 0.000000 0.000000\n0.000000 20.453322 0.000000\n0.000000 0.000000 12.529613\nBa Ce Sn Se\n4 4 8 24\ndirect\n0.500000 0.078818 0.318246 Ba\n0.500000 0.921182 0.818246 Ba\n0.500000 0.360101 0.753551 Ba\n0.500000 0.639899 0.253551 Ba\n0.500000 0.118801 0.682873 Ce\n0.500000 0.881199 0.182873 Ce\n0.500000 0.580998 0.875759 Ce\n0.500000 0.419002 0.375759 Ce\n0.500000 0.254333 0.102939 Sn\n0.500000 0.745667 0.602939 Sn\n0.000000 0.092971 0.996376 Sn\n0.000000 0.907029 0.496376 Sn\n0.000000 0.248014 0.498638 Sn\n0.000000 0.751986 0.998638 Sn\n0.000000 0.575826 0.545872 Sn\n0.000000 0.424174 0.045872 Sn\n0.500000 0.013047 0.065263 Se\n0.500000 0.986953 0.565263 Se\n0.500000 0.170202 0.916552 Se\n0.500000 0.829798 0.416552 Se\n0.500000 0.504227 0.593839 Se\n0.500000 0.495773 0.093839 Se\n0.500000 0.737935 0.872673 Se\n0.500000 0.262065 0.372673 Se\n0.000000 0.041954 0.789107 Se\n0.000000 0.958046 0.289107 Se\n0.000000 0.116573 0.506978 Se\n0.000000 0.883427 0.006978 Se\n0.000000 0.166484 0.179191 Se\n0.000000 0.833516 0.679191 Se\n0.000000 0.230117 0.709201 Se\n0.000000 0.769883 0.209201 Se\n0.000000 0.311746 0.949942 Se\n0.000000 0.688254 0.449942 Se\n0.000000 0.379280 0.538318 Se\n0.000000 0.620720 0.038318 Se\n0.000000 0.477724 0.842383 Se\n0.000000 0.522276 0.342383 Se\n0.000000 0.640134 0.738619 Se\n0.000000 0.359866 0.238619 Se\n",
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],
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"volume": 1099.3314084542671,
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"formula_full": "Ba4 Ce4 Sn8 Se24",
"formula_reduced": "BaCe(SnSe3)2",
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"spacegroup": 26
},
{
"id": "mp-24507",
"created_at": "2022-09-04T14:47:08.645447Z",
"structure_string": "Na24 Zn12 P16 H24 O76\n1.0\n12.081437 0.000000 0.000000\n0.000000 12.081437 0.000000\n0.000000 0.000000 12.081437\nNa Zn P H O\n24 12 16 24 76\ndirect\n0.327552 0.506040 0.248102 Na\n0.248102 0.327552 0.506040 Na\n0.506040 0.248102 0.327552 Na\n0.993960 0.751898 0.827552 Na\n0.748102 0.172448 0.493960 Na\n0.493960 0.748102 0.172448 Na\n0.251898 0.672448 0.006040 Na\n0.751898 0.827552 0.993960 Na\n0.006040 0.251898 0.672448 Na\n0.827552 0.993960 0.751898 Na\n0.672448 0.006040 0.251898 Na\n0.172448 0.493960 0.748102 Na\n0.423712 0.009791 0.740412 Na\n0.740412 0.423712 0.009791 Na\n0.009791 0.740412 0.423712 Na\n0.490209 0.259588 0.923712 Na\n0.240412 0.076288 0.990209 Na\n0.990209 0.240412 0.076288 Na\n0.759588 0.576288 0.509791 Na\n0.259588 0.923712 0.490209 Na\n0.509791 0.759588 0.576288 Na\n0.923712 0.490209 0.259588 Na\n0.576288 0.509791 0.759588 Na\n0.076288 0.990209 0.240412 Na\n0.375032 0.002399 0.242528 Zn\n0.242528 0.375032 0.002399 Zn\n0.002399 0.242528 0.375032 Zn\n0.497601 0.757472 0.875032 Zn\n0.742528 0.124968 0.997601 Zn\n0.997601 0.742528 0.124968 Zn\n0.257472 0.624968 0.502399 Zn\n0.757472 0.875032 0.497601 Zn\n0.502399 0.257472 0.624968 Zn\n0.875032 0.497601 0.757472 Zn\n0.624968 0.502399 0.257472 Zn\n0.124968 0.997601 0.742528 Zn\n0.518261 0.981739 0.018261 P\n0.018261 0.518261 0.981739 P\n0.981739 0.018261 0.518261 P\n0.481739 0.481739 0.481739 P\n0.531023 0.031023 0.468977 P\n0.468977 0.531023 0.031023 P\n0.031023 0.468977 0.531023 P\n0.968977 0.968977 0.968977 P\n0.218585 0.781415 0.281415 P\n0.281415 0.218585 0.781415 P\n0.781415 0.281415 0.218585 P\n0.718585 0.718585 0.718585 P\n0.231195 0.231195 0.231195 P\n0.268805 0.768805 0.731195 P\n0.731195 0.268805 0.768805 P\n0.768805 0.731195 0.268805 P\n0.548452 0.176248 0.115965 H\n0.115965 0.548452 0.176248 H\n0.176248 0.115965 0.548452 H\n0.323752 0.884035 0.048452 H\n0.615965 0.951548 0.823752 H\n0.823752 0.615965 0.951548 H\n0.384035 0.451548 0.676248 H\n0.884035 0.048452 0.323752 H\n0.676248 0.384035 0.451548 H\n0.048452 0.323752 0.884035 H\n0.451548 0.676248 0.384035 H\n0.951548 0.823752 0.615965 H\n0.424103 0.204840 0.133260 H\n0.133260 0.424103 0.204840 H\n0.204840 0.133260 0.424103 H\n0.295160 0.866740 0.924103 H\n0.633260 0.075897 0.795160 H\n0.795160 0.633260 0.075897 H\n0.366740 0.575897 0.704840 H\n0.866740 0.924103 0.295160 H\n0.704840 0.366740 0.575897 H\n0.924103 0.295160 0.866740 H\n0.575897 0.704840 0.366740 H\n0.075897 0.795160 0.633260 H\n0.445798 0.054202 0.945798 O\n0.945798 0.445798 0.054202 O\n0.054202 0.945798 0.445798 O\n0.554202 0.554202 0.554202 O\n0.458158 0.958158 0.541842 O\n0.541842 0.458158 0.958158 O\n0.958158 0.541842 0.458158 O\n0.041842 0.041842 0.041842 O\n0.291291 0.708709 0.208709 O\n0.208709 0.291291 0.708709 O\n0.708709 0.208709 0.291291 O\n0.791291 0.791291 0.791291 O\n0.304070 0.304070 0.304070 O\n0.195930 0.695930 0.804070 O\n0.804070 0.195930 0.695930 O\n0.695930 0.804070 0.195930 O\n0.451392 0.928521 0.116492 O\n0.116492 0.451392 0.928521 O\n0.928521 0.116492 0.451392 O\n0.571479 0.883508 0.951392 O\n0.616492 0.048608 0.071479 O\n0.071479 0.616492 0.048608 O\n0.383508 0.548608 0.428521 O\n0.883508 0.951392 0.571479 O\n0.428521 0.383508 0.548608 O\n0.951392 0.571479 0.883508 O\n0.548608 0.428521 0.383508 O\n0.048608 0.071479 0.616492 O\n0.299055 0.135260 0.174710 O\n0.174710 0.299055 0.135260 O\n0.135260 0.174710 0.299055 O\n0.364740 0.825290 0.799055 O\n0.674710 0.200945 0.864740 O\n0.864740 0.674710 0.200945 O\n0.325290 0.700945 0.635260 O\n0.825290 0.799055 0.364740 O\n0.635260 0.325290 0.700945 O\n0.799055 0.364740 0.825290 O\n0.700945 0.635260 0.325290 O\n0.200945 0.864740 0.674710 O\n0.256331 0.905608 0.286844 O\n0.286844 0.256331 0.905608 O\n0.905608 0.286844 0.256331 O\n0.594392 0.713156 0.756331 O\n0.786844 0.243669 0.094392 O\n0.094392 0.786844 0.243669 O\n0.213156 0.743669 0.405608 O\n0.713156 0.756331 0.594392 O\n0.405608 0.213156 0.743669 O\n0.756331 0.594392 0.713156 O\n0.743669 0.405608 0.213156 O\n0.243669 0.094392 0.786844 O\n0.484435 0.050343 0.348992 O\n0.348992 0.484435 0.050343 O\n0.050343 0.348992 0.484435 O\n0.449657 0.651008 0.984435 O\n0.848992 0.015565 0.949657 O\n0.949657 0.848992 0.015565 O\n0.151008 0.515565 0.550343 O\n0.651008 0.984435 0.449657 O\n0.550343 0.151008 0.515565 O\n0.984435 0.449657 0.651008 O\n0.515565 0.550343 0.151008 O\n0.015565 0.949657 0.848992 O\n0.498076 0.240004 0.126763 O\n0.126763 0.498076 0.240004 O\n0.240004 0.126763 0.498076 O\n0.259996 0.873237 0.998076 O\n0.626763 0.001924 0.759996 O\n0.759996 0.626763 0.001924 O\n0.373237 0.501924 0.740004 O\n0.873237 0.998076 0.259996 O\n0.740004 0.373237 0.501924 O\n0.998076 0.259996 0.873237 O\n0.501924 0.740004 0.373237 O\n0.001924 0.759996 0.626763 O\n",
"nsites": 152,
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"formula_full": "Na24 Zn12 P16 H24 O76",
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{
"id": "mp-9676",
"created_at": "2022-09-04T14:47:08.645185Z",
"structure_string": "K4 Na2 Ga2 As4\n1.0\n-3.327365 3.400641 7.533869\n3.327365 -3.400641 7.533869\n3.327365 3.400641 -7.533869\nK Na Ga As\n4 2 2 4\ndirect\n0.082182 0.327054 0.755128 K\n0.571926 0.827054 0.744872 K\n0.428074 0.172946 0.255128 K\n0.917818 0.672946 0.244872 K\n0.500000 0.750000 0.250000 Na\n0.500000 0.250000 0.750000 Na\n0.000000 0.250000 0.250000 Ga\n0.000000 0.750000 0.750000 Ga\n0.296931 0.594812 0.702118 As\n0.703069 0.405188 0.297882 As\n0.107306 0.905188 0.202118 As\n0.892694 0.094812 0.797882 As\n",
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