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{
"id": "mp-1208057",
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"spacegroup": 14
},
{
"id": "mp-570393",
"created_at": "2022-09-04T14:48:16.200161Z",
"structure_string": "Cu48 Ge6 Se36\n1.0\n6.360612 -11.016902 0.000000\n6.360612 11.016902 0.000000\n0.000000 0.000000 11.785479\nCu Ge Se\n48 6 36\ndirect\n0.838937 0.194667 0.055308 Cu\n0.161063 0.805333 0.555308 Cu\n0.129148 0.640748 0.930155 Cu\n0.805333 0.161063 0.555308 Cu\n0.870852 0.359252 0.430155 Cu\n0.838937 0.644270 0.555308 Cu\n0.355730 0.161063 0.055308 Cu\n0.194667 0.355730 0.555308 Cu\n0.459412 0.000000 0.769251 Cu\n0.805333 0.644270 0.055308 Cu\n0.511599 0.870852 0.930155 Cu\n0.808673 0.666218 0.836104 Cu\n0.359252 0.488401 0.930155 Cu\n0.142455 0.333782 0.836104 Cu\n0.488401 0.359252 0.930155 Cu\n0.540588 0.000000 0.269251 Cu\n0.000000 0.186968 0.458226 Cu\n0.359252 0.870852 0.430155 Cu\n0.857545 0.666218 0.336104 Cu\n0.186968 0.186968 0.958226 Cu\n0.355730 0.194667 0.555308 Cu\n0.333782 0.191327 0.336104 Cu\n0.000000 0.459412 0.769251 Cu\n0.644270 0.838937 0.555308 Cu\n0.640748 0.511599 0.430155 Cu\n0.333782 0.142455 0.836104 Cu\n0.870852 0.511599 0.930155 Cu\n0.640748 0.129148 0.930155 Cu\n0.808673 0.142455 0.336104 Cu\n0.857545 0.191327 0.836104 Cu\n0.191327 0.333782 0.336104 Cu\n0.511599 0.640748 0.430155 Cu\n0.644270 0.805333 0.055308 Cu\n0.813032 0.000000 0.958226 Cu\n0.459412 0.459412 0.269251 Cu\n0.000000 0.540588 0.269251 Cu\n0.186968 0.000000 0.458226 Cu\n0.000000 0.813032 0.958226 Cu\n0.142455 0.808673 0.336104 Cu\n0.488401 0.129148 0.430155 Cu\n0.129148 0.488401 0.430155 Cu\n0.540588 0.540588 0.769251 Cu\n0.194667 0.838937 0.055308 Cu\n0.666218 0.857545 0.336104 Cu\n0.191327 0.857545 0.836104 Cu\n0.813032 0.813032 0.458226 Cu\n0.161063 0.355730 0.055308 Cu\n0.666218 0.808673 0.836104 Cu\n0.666667 0.333333 0.673138 Ge\n0.666667 0.333333 0.173138 Ge\n0.333333 0.666667 0.173138 Ge\n0.000000 0.000000 0.700486 Ge\n0.333333 0.666667 0.673138 Ge\n0.000000 0.000000 0.200486 Ge\n0.651638 0.000000 0.078678 Se\n0.000000 0.639974 0.444993 Se\n0.348362 0.348362 0.078678 Se\n0.000000 0.182523 0.246696 Se\n0.000000 0.348362 0.578678 Se\n0.817477 0.817477 0.246696 Se\n0.333333 0.666667 0.971445 Se\n0.651638 0.651638 0.578678 Se\n0.843691 0.518562 0.723399 Se\n0.182523 0.000000 0.246696 Se\n0.666667 0.333333 0.471445 Se\n0.325129 0.481438 0.723399 Se\n0.817477 0.000000 0.746696 Se\n0.000000 0.651638 0.078678 Se\n0.674871 0.518562 0.223399 Se\n0.000000 0.000000 0.499226 Se\n0.843691 0.325129 0.223399 Se\n0.348362 0.000000 0.578678 Se\n0.333333 0.666667 0.471445 Se\n0.182523 0.182523 0.746696 Se\n0.518562 0.843691 0.723399 Se\n0.325129 0.843691 0.223399 Se\n0.156309 0.481438 0.223399 Se\n0.156309 0.674871 0.723399 Se\n0.666667 0.333333 0.971445 Se\n0.000000 0.817477 0.746696 Se\n0.000000 0.360026 0.944993 Se\n0.360026 0.000000 0.944993 Se\n0.639974 0.000000 0.444993 Se\n0.518562 0.674871 0.223399 Se\n0.639974 0.639974 0.944993 Se\n0.360026 0.360026 0.444993 Se\n0.674871 0.156309 0.723399 Se\n0.481438 0.325129 0.723399 Se\n0.000000 0.000000 0.999226 Se\n0.481438 0.156309 0.223399 Se\n",
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"density": 6.362410246826632,
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"volume": 1651.716945860069,
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"formula_full": "Cu48 Ge6 Se36",
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"spacegroup": 185
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{
"id": "mp-1212761",
"created_at": "2022-09-04T14:48:16.211891Z",
"structure_string": "Gd1 Fe4 P12\n1.0\n-3.902374 3.902374 3.902374\n3.902374 -3.902374 3.902374\n3.902374 3.902374 -3.902374\nGd Fe P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.849723 0.647916 0.497639 P\n0.150277 0.352084 0.502361 P\n0.150277 0.647916 0.798194 P\n0.849723 0.352084 0.201806 P\n0.647916 0.497639 0.849723 P\n0.352084 0.502361 0.150277 P\n0.647916 0.798194 0.150277 P\n0.352084 0.201806 0.849723 P\n0.497639 0.849723 0.647916 P\n0.502361 0.150277 0.352084 P\n0.201806 0.849723 0.352084 P\n0.798194 0.150277 0.647916 P\n",
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"formula_full": "Gd1 Fe4 P12",
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},
{
"id": "mp-558674",
"created_at": "2022-09-04T14:48:16.215213Z",
"structure_string": "K2 Na1 Fe1 F6\n1.0\n0.000000 4.228689 4.228689\n4.228689 0.000000 4.228689\n4.228689 4.228689 0.000000\nK Na Fe F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Fe\n0.768286 0.768286 0.231714 F\n0.768286 0.231714 0.768286 F\n0.231714 0.768286 0.231714 F\n0.768286 0.231714 0.231714 F\n0.231714 0.231714 0.768286 F\n0.231714 0.768286 0.768286 F\n",
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],
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"volume": 151.2332320652325,
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"formula_full": "K2 Na1 Fe1 F6",
"formula_reduced": "K2NaFeF6",
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"spacegroup": 225
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{
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"created_at": "2022-09-04T14:48:16.222170Z",
"structure_string": "Al2 H6 O6\n1.0\n4.515843 2.523348 0.000000\n-4.515843 2.523348 0.000000\n0.000000 0.048872 4.785133\nAl H O\n2 6 6\ndirect\n0.321702 0.650056 0.996815 Al\n0.650056 0.321702 0.996815 Al\n0.018608 0.789701 0.284971 H\n0.789701 0.018608 0.284971 H\n0.413598 0.413598 0.411383 H\n0.992395 0.406224 0.589734 H\n0.406224 0.992395 0.589734 H\n0.805684 0.805684 0.742208 H\n0.990307 0.596951 0.227070 O\n0.596951 0.990307 0.227070 O\n0.354023 0.354023 0.216629 O\n0.986209 0.355436 0.788263 O\n0.355436 0.986209 0.788263 O\n0.614373 0.614373 0.776803 O\n",
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{
"id": "mp-1021499",
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"structure_string": "Cu8 Se4\n1.0\n4.266227 0.000000 0.000000\n0.000000 4.266227 0.000000\n0.000000 0.000000 11.339949\nCu Se\n8 4\ndirect\n0.019730 0.655345 0.326513 Cu\n0.480270 0.155345 0.423487 Cu\n0.844655 0.519730 0.076513 Cu\n0.980270 0.344655 0.826513 Cu\n0.344655 0.980270 0.173487 Cu\n0.519730 0.844655 0.923487 Cu\n0.155345 0.480270 0.576513 Cu\n0.655345 0.019730 0.673487 Cu\n0.479813 0.520187 0.750000 Se\n0.020187 0.020187 0.000000 Se\n0.979813 0.979813 0.500000 Se\n0.520187 0.479813 0.250000 Se\n",
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{
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"structure_string": "Mg6 Zn1 Si1 O8\n1.0\n8.622558 -0.000000 0.000000\n-0.000000 4.331740 0.000000\n0.000000 0.000000 4.331740\nMg Zn Si O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246920 -0.000000 0.500000 Mg\n0.753080 0.000000 0.500000 Mg\n0.246920 0.500000 0.000000 Mg\n0.753080 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Zn\n0.500000 0.000000 -0.000000 Si\n0.242863 0.000000 -0.000000 O\n0.757137 -0.000000 0.000000 O\n0.250643 0.500000 0.500000 O\n0.749357 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"density": 3.769922576274925,
"density_atomic": 0.0988915298209167,
"volume": 161.7934319448238,
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"formula_full": "Mg6 Zn1 Si1 O8",
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{
"id": "mp-850955",
"created_at": "2022-09-04T14:48:16.235469Z",
"structure_string": "Li2 Fe2 P6 H28 O32\n1.0\n7.507377 0.000000 0.000000\n2.916815 8.532188 0.000000\n1.913063 2.894863 10.334648\nLi Fe P H O\n2 2 6 28 32\ndirect\n0.990207 0.513059 0.508437 Li\n0.409323 0.637612 0.609950 Li\n0.999748 0.001004 0.999894 Fe\n0.583052 0.371789 0.404286 Fe\n0.154961 0.133261 0.200180 P\n0.040319 0.529732 0.787136 P\n0.295259 0.228260 0.927235 P\n0.705713 0.773604 0.070330 P\n0.955023 0.467820 0.212542 P\n0.847070 0.867754 0.797706 P\n0.090801 0.659847 0.280065 H\n0.048162 0.823734 0.316465 H\n0.284339 0.268501 0.391535 H\n0.197256 0.674455 0.068674 H\n0.299046 0.079207 0.748904 H\n0.322982 0.226663 0.537074 H\n0.492893 0.998510 0.677570 H\n0.339706 0.775069 0.058870 H\n0.415495 0.399839 0.185684 H\n0.300648 0.648390 0.378694 H\n0.221002 0.947947 0.474013 H\n0.627117 0.313786 0.139868 H\n0.260662 0.931265 0.612666 H\n0.483469 0.687369 0.297475 H\n0.513571 0.311102 0.686311 H\n0.732214 0.065764 0.387727 H\n0.377082 0.687069 0.860886 H\n0.773767 0.056282 0.527151 H\n0.706053 0.346038 0.622746 H\n0.585371 0.597829 0.815998 H\n0.658924 0.226070 0.942018 H\n0.507006 0.003075 0.322096 H\n0.681036 0.765852 0.466211 H\n0.701150 0.924257 0.250067 H\n0.801198 0.326790 0.931978 H\n0.719123 0.726303 0.609449 H\n0.955258 0.175519 0.685612 H\n0.910346 0.339920 0.721468 H\n0.075790 0.008926 0.182092 O\n0.247909 0.101212 0.320860 O\n0.140587 0.507694 0.195412 O\n0.310274 0.177437 0.081160 O\n0.076045 0.704927 0.354616 O\n0.186608 0.131756 0.894523 O\n0.013447 0.699057 0.820140 O\n0.148974 0.527725 0.658584 O\n0.311152 0.315863 0.453926 O\n0.237341 0.770365 0.013381 O\n0.358656 0.059034 0.664825 O\n0.168279 0.414794 0.906142 O\n0.232040 0.870636 0.560553 O\n0.547225 0.363397 0.207278 O\n0.441456 0.619788 0.381522 O\n0.489493 0.217741 0.861838 O\n0.511087 0.784121 0.135849 O\n0.570239 0.372195 0.605831 O\n0.453845 0.636845 0.793626 O\n0.760136 0.130096 0.438315 O\n0.831501 0.585988 0.092943 O\n0.642697 0.947924 0.333329 O\n0.760192 0.231000 0.988550 O\n0.708103 0.673963 0.545563 O\n0.839436 0.465684 0.339969 O\n0.984533 0.300523 0.176755 O\n0.814210 0.868239 0.105342 O\n0.928105 0.294131 0.646864 O\n0.690715 0.823772 0.917282 O\n0.854364 0.488718 0.811951 O\n0.752067 0.906041 0.676988 O\n0.927144 0.990061 0.819017 O\n",
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