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{
"id": "mp-34232",
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{
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"formula_full": "Cr4 P10 O30",
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{
"id": "mp-1225737",
"created_at": "2022-09-04T14:41:15.939931Z",
"structure_string": "Dy2 Fe15 Si2 C1 N1\n1.0\n6.450755 0.000000 0.000000\n0.823161 6.414973 0.000000\n0.866008 0.702271 6.377849\nDy Fe Si C N\n2 15 2 1 1\ndirect\n0.340346 0.342876 0.350219 Dy\n0.659654 0.657124 0.649781 Dy\n0.653902 0.657868 0.147427 Fe\n0.148813 0.658084 0.654374 Fe\n0.655724 0.145699 0.657425 Fe\n0.346098 0.342132 0.852573 Fe\n0.851187 0.341916 0.345626 Fe\n0.344276 0.854301 0.342575 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.284098 0.717296 0.997798 Fe\n0.998448 0.279888 0.721122 Fe\n0.707056 0.001248 0.292100 Fe\n0.001552 0.720112 0.278878 Fe\n0.292944 0.998752 0.707900 Fe\n0.715902 0.282704 0.002202 Fe\n0.101324 0.100974 0.100622 Si\n0.898676 0.899026 0.899378 Si\n0.500000 0.500000 0.000000 C\n0.000000 0.500000 0.500000 N\n",
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{
"id": "mp-978262",
"created_at": "2022-09-04T14:41:15.941844Z",
"structure_string": "Mg2 Tl6\n1.0\n3.438838 -5.956243 0.000000\n3.438838 5.956243 0.000000\n0.000000 0.000000 5.636435\nMg Tl\n2 6\ndirect\n0.666667 0.333333 0.250000 Mg\n0.333333 0.666667 0.750000 Mg\n0.168553 0.337107 0.250000 Tl\n0.662893 0.831447 0.250000 Tl\n0.168553 0.831447 0.250000 Tl\n0.831447 0.168553 0.750000 Tl\n0.337107 0.168553 0.750000 Tl\n0.831447 0.662893 0.750000 Tl\n",
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"spacegroup": 194
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{
"id": "mp-24635",
"created_at": "2022-09-04T14:41:15.965620Z",
"structure_string": "Re2 Ni1 H8 O12\n1.0\n6.881032 0.000000 0.000000\n2.367191 6.514777 0.000000\n2.586747 2.472496 6.322381\nRe Ni H O\n2 1 8 12\ndirect\n0.913252 0.681181 0.707249 Re\n0.086748 0.318819 0.292751 Re\n0.500000 0.000000 0.000000 Ni\n0.378819 0.694894 0.366781 H\n0.621181 0.305106 0.633219 H\n0.612174 0.578331 0.270879 H\n0.708643 0.976931 0.264282 H\n0.291357 0.023069 0.735718 H\n0.723412 0.201537 0.063102 H\n0.276588 0.798463 0.936898 H\n0.387826 0.421669 0.729121 H\n0.859179 0.428910 0.896021 O\n0.201265 0.115070 0.178723 O\n0.798735 0.884930 0.821277 O\n0.363017 0.910203 0.846887 O\n0.636983 0.089797 0.153113 O\n0.810995 0.754737 0.491529 O\n0.189005 0.245263 0.508471 O\n0.191732 0.658608 0.619081 O\n0.808268 0.341392 0.380919 O\n0.512918 0.303578 0.766544 O\n0.487082 0.696422 0.233456 O\n0.140821 0.571090 0.103979 O\n",
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"formula_full": "Re2 Ni1 H8 O12",
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{
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"structure_string": "Li8 Cu4 C4 O16\n1.0\n5.052138 0.000000 0.000000\n0.000000 6.901313 0.000000\n0.000000 1.637550 10.587089\nLi Cu C O\n8 4 4 16\ndirect\n0.660982 0.883512 0.791233 Li\n0.839018 0.883512 0.291233 Li\n0.824083 0.776196 0.567677 Li\n0.675917 0.776196 0.067677 Li\n0.324083 0.223804 0.932323 Li\n0.175917 0.223804 0.432323 Li\n0.160982 0.116488 0.708767 Li\n0.339018 0.116488 0.208767 Li\n0.837742 0.462542 0.821735 Cu\n0.337742 0.537458 0.678265 Cu\n0.662258 0.462542 0.321735 Cu\n0.162258 0.537458 0.178265 Cu\n0.173947 0.815944 0.939101 C\n0.326053 0.815944 0.439101 C\n0.673947 0.184056 0.560899 C\n0.826053 0.184056 0.060899 C\n0.307854 0.940373 0.859524 O\n0.192146 0.940373 0.359524 O\n0.923654 0.794963 0.927402 O\n0.576346 0.794963 0.427402 O\n0.194424 0.714120 0.531831 O\n0.654971 0.646492 0.715816 O\n0.305576 0.714120 0.031831 O\n0.845029 0.646492 0.215816 O\n0.154971 0.353508 0.784184 O\n0.694424 0.285880 0.968169 O\n0.345029 0.353508 0.284184 O\n0.805576 0.285880 0.468169 O\n0.423654 0.205037 0.572598 O\n0.076346 0.205037 0.072598 O\n0.807854 0.059627 0.640476 O\n0.692146 0.059627 0.140476 O\n",
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"formula_full": "Li8 Cu4 C4 O16",
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{
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{
"id": "mp-1192272",
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"structure_string": "Tb4 C4 O16\n1.0\n4.894011 0.000000 0.000000\n0.000000 7.169416 0.000000\n0.000000 0.000000 8.778244\nTb C O\n4 4 16\ndirect\n0.028003 0.878144 0.340031 Tb\n0.471997 0.121856 0.840031 Tb\n0.971997 0.378144 0.159969 Tb\n0.528003 0.621856 0.659969 Tb\n0.007184 0.951542 0.675063 C\n0.492816 0.048458 0.175063 C\n0.992816 0.451542 0.824937 C\n0.507184 0.548458 0.324937 C\n0.963747 0.692001 0.140065 O\n0.536253 0.307999 0.640065 O\n0.036253 0.192001 0.359935 O\n0.463747 0.807999 0.859935 O\n0.541788 0.950522 0.293511 O\n0.958212 0.049478 0.793511 O\n0.458212 0.450522 0.206489 O\n0.041788 0.549478 0.706489 O\n0.762695 0.575984 0.365736 O\n0.737305 0.424016 0.865736 O\n0.237305 0.075984 0.134264 O\n0.262695 0.924016 0.634264 O\n0.318599 0.617008 0.412099 O\n0.181401 0.382992 0.912099 O\n0.681401 0.117008 0.087901 O\n0.818599 0.882992 0.587901 O\n",
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{
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{
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"formula_full": "Hg12 N24 O36",
"formula_reduced": "HgN2O3",
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"updated_at": "2021-11-28T01:35:14.722000Z",
"spacegroup": 213
},
{
"id": "mp-1215861",
"created_at": "2022-09-04T14:41:16.070059Z",
"structure_string": "Yb2 Fe3 Cu1\n1.0\n4.585351 -2.507390 0.000000\n4.585351 2.507390 0.000000\n3.214244 0.000000 4.120811\nYb Fe Cu\n2 3 1\ndirect\n0.124925 0.124925 0.124925 Yb\n0.875075 0.875075 0.875075 Yb\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Cu-Fe-Yb",
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"volume": 94.75609769063519,
"volume_molar": 9.510575969355267,
"formula_full": "Yb2 Fe3 Cu1",
"formula_reduced": "Yb2Fe3Cu",
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"energy": -32.41981325,
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"updated_at": "2021-11-28T01:35:15.952000Z",
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},
{
"id": "mp-706657",
"created_at": "2022-09-04T14:41:15.296588Z",
"structure_string": "Al13 Si5 H18 Cl1 O38\n1.0\n0.000000 7.039081 7.039081\n7.039081 0.000000 7.039081\n7.039081 7.039081 0.000000\nAl Si H Cl O\n13 5 18 1 38\ndirect\n0.765700 0.406418 0.062182 Al\n0.406418 0.765700 0.062182 Al\n0.765700 0.765700 0.062182 Al\n0.765700 0.765700 0.406418 Al\n0.765700 0.406418 0.765700 Al\n0.765700 0.062182 0.406418 Al\n0.750000 0.750000 0.750000 Al\n0.406418 0.765700 0.765700 Al\n0.406418 0.062182 0.765700 Al\n0.765700 0.062182 0.765700 Al\n0.062182 0.765700 0.406418 Al\n0.062182 0.406418 0.765700 Al\n0.062182 0.765700 0.765700 Al\n0.113295 0.113295 0.113295 Si\n0.660116 0.113295 0.113295 Si\n0.250000 0.250000 0.250000 Si\n0.113295 0.113295 0.660116 Si\n0.113295 0.660116 0.113295 Si\n0.480184 0.480184 0.130246 H\n0.909386 0.480184 0.130246 H\n0.651869 0.348131 0.348131 H\n0.480184 0.909386 0.130246 H\n0.651869 0.348131 0.651869 H\n0.348131 0.651869 0.348131 H\n0.651869 0.651869 0.348131 H\n0.909386 0.480184 0.480184 H\n0.348131 0.651869 0.651869 H\n0.480184 0.480184 0.909386 H\n0.480184 0.909386 0.480184 H\n0.480184 0.130246 0.480184 H\n0.909386 0.130246 0.480184 H\n0.480184 0.130246 0.909386 H\n0.348131 0.348131 0.651869 H\n0.130246 0.480184 0.480184 H\n0.130246 0.909386 0.480184 H\n0.130246 0.480184 0.909386 H\n0.500000 0.500000 0.500000 Cl\n0.722221 0.277779 0.277779 O\n0.544773 0.544773 0.099538 O\n0.810915 0.544773 0.099538 O\n0.544773 0.810915 0.099538 O\n0.277779 0.722221 0.277779 O\n0.722221 0.722221 0.277779 O\n0.722221 0.277779 0.722221 O\n0.275296 0.001993 0.001993 O\n0.720718 0.001993 0.001993 O\n0.810915 0.544773 0.544773 O\n0.001993 0.001993 0.275296 O\n0.001993 0.275296 0.001993 O\n0.720718 0.001993 0.275296 O\n0.720718 0.275296 0.001993 O\n0.824732 0.824732 0.525805 O\n0.824732 0.525805 0.824732 O\n0.544773 0.544773 0.810915 O\n0.544773 0.810915 0.544773 O\n0.182681 0.182681 0.182681 O\n0.451958 0.182681 0.182681 O\n0.277779 0.722221 0.722221 O\n0.182681 0.451958 0.182681 O\n0.182681 0.182681 0.451958 O\n0.544773 0.099538 0.544773 O\n0.810915 0.099538 0.544773 O\n0.525805 0.824732 0.824732 O\n0.824732 0.824732 0.824732 O\n0.275296 0.720718 0.001993 O\n0.001993 0.001993 0.720718 O\n0.275296 0.001993 0.720718 O\n0.001993 0.720718 0.001993 O\n0.544773 0.099538 0.810915 O\n0.001993 0.275296 0.720718 O\n0.001993 0.720718 0.275296 O\n0.277779 0.277779 0.722221 O\n0.099538 0.544773 0.544773 O\n0.099538 0.810915 0.544773 O\n0.099538 0.544773 0.810915 O\n",
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"volume": 697.5540810103045,
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"formula_full": "Al13 Si5 H18 Cl1 O38",
"formula_reduced": "Al13Si5H18ClO38",
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"updated_at": "2021-11-28T01:35:26.053000Z",
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}
]
}