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{
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{
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"spacegroup": 216
},
{
"id": "mp-18677",
"created_at": "2022-09-04T14:41:44.975560Z",
"structure_string": "Pr2 Sc6 B8 O24\n1.0\n4.958574 3.900561 0.000000\n-4.958574 3.900561 0.000000\n0.000000 3.226233 11.723861\nPr Sc B O\n2 6 8 24\ndirect\n0.032140 0.967860 0.750000 Pr\n0.967860 0.032140 0.250000 Pr\n0.296969 0.797649 0.475524 Sc\n0.202351 0.703031 0.024476 Sc\n0.703031 0.202351 0.524476 Sc\n0.797649 0.296969 0.975524 Sc\n0.574198 0.425802 0.750000 Sc\n0.425802 0.574198 0.250000 Sc\n0.270324 0.221661 0.999587 B\n0.778339 0.729676 0.500413 B\n0.729676 0.778339 0.000413 B\n0.221661 0.270324 0.499587 B\n0.504987 0.898951 0.773759 B\n0.101049 0.495013 0.726241 B\n0.495013 0.101049 0.226241 B\n0.898951 0.504987 0.273759 B\n0.111017 0.568693 0.204737 O\n0.431307 0.888983 0.295263 O\n0.888983 0.431307 0.795263 O\n0.568693 0.111017 0.704737 O\n0.991053 0.813116 0.432268 O\n0.186884 0.008947 0.067732 O\n0.008947 0.186884 0.567732 O\n0.813116 0.991053 0.932268 O\n0.643406 0.760388 0.760916 O\n0.239612 0.356594 0.739084 O\n0.356594 0.239612 0.239084 O\n0.760388 0.643406 0.260916 O\n0.132872 0.363986 0.003626 O\n0.636014 0.867128 0.496374 O\n0.867128 0.636014 0.996374 O\n0.363986 0.132872 0.503626 O\n0.836757 0.303463 0.350894 O\n0.696537 0.163243 0.149106 O\n0.163243 0.696537 0.649106 O\n0.303463 0.836757 0.850894 O\n0.292284 0.483668 0.431847 O\n0.516332 0.707716 0.068153 O\n0.707716 0.516332 0.568153 O\n0.483668 0.292284 0.931847 O\n",
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"formula_full": "Pr2 Sc6 B8 O24",
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"updated_at": "2021-11-28T01:35:38.950000Z",
"spacegroup": 15
},
{
"id": "mp-11203",
"created_at": "2022-09-04T14:41:47.617728Z",
"structure_string": "Lu6 Fe1 Sb2\n1.0\n4.008188 -6.942386 0.000000\n4.008188 6.942386 0.000000\n0.000000 0.000000 4.067902\nLu Fe Sb\n6 1 2\ndirect\n0.233094 0.000000 0.000000 Lu\n0.766906 0.766906 0.000000 Lu\n0.000000 0.233094 0.000000 Lu\n0.000000 0.610812 0.500000 Lu\n0.389188 0.389188 0.500000 Lu\n0.610812 0.000000 0.500000 Lu\n0.000000 0.000000 0.500000 Fe\n0.333333 0.666667 0.000000 Sb\n0.666667 0.333333 0.000000 Sb\n",
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"density": 9.89594993722358,
"density_atomic": 0.039754398934173034,
"volume": 226.39004088333897,
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"formula_full": "Lu6 Fe1 Sb2",
"formula_reduced": "Lu6FeSb2",
"formula_anonymous": "AB2C6",
"energy": -49.23242874,
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{
"id": "mp-1078415",
"created_at": "2022-09-04T14:41:47.686338Z",
"structure_string": "Ca2 Fe2 S2 O2\n1.0\n1.884112 -3.263378 0.000000\n1.884112 3.263378 0.000000\n0.000000 0.000000 11.565325\nCa Fe S O\n2 2 2 2\ndirect\n0.333333 0.666667 0.791828 Ca\n0.666667 0.333333 0.291828 Ca\n0.000000 0.000000 0.058365 Fe\n0.000000 0.000000 0.558365 Fe\n0.666667 0.333333 0.973694 S\n0.333333 0.666667 0.473694 S\n0.000000 0.000000 0.225073 O\n0.000000 0.000000 0.725073 O\n",
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"formula_full": "Ca2 Fe2 S2 O2",
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},
{
"id": "mp-1102001",
"created_at": "2022-09-04T14:41:45.055841Z",
"structure_string": "Al2 N2 F8\n1.0\n-2.523347 2.523347 6.208020\n2.523347 -2.523347 6.208020\n2.523347 2.523347 -6.208020\nAl N F\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.354185 0.354185 0.000000 F\n0.854185 0.854185 0.000000 F\n0.645815 0.645815 0.000000 F\n0.145815 0.145815 0.000000 F\n0.704083 0.204083 0.908166 F\n0.295917 0.795917 0.091834 F\n0.204083 0.295917 0.500000 F\n0.795917 0.704083 0.500000 F\n",
"nsites": 12,
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],
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"volume": 158.11280838878685,
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"formula_full": "Al2 N2 F8",
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{
"id": "mp-504851",
"created_at": "2022-09-04T14:41:36.298719Z",
"structure_string": "Rb8 Na12 In4 O16\n1.0\n7.558261 0.000000 0.000000\n0.000000 9.784005 0.000000\n0.000000 0.000000 9.908691\nRb Na In O\n8 12 4 16\ndirect\n0.000000 0.231773 0.258952 Rb\n0.000000 0.768227 0.741048 Rb\n0.500000 0.731773 0.241048 Rb\n0.500000 0.268227 0.758952 Rb\n0.745082 0.000000 0.500000 Rb\n0.754918 0.500000 0.000000 Rb\n0.254918 0.000000 0.500000 Rb\n0.245082 0.500000 0.000000 Rb\n0.752642 0.481978 0.353481 Na\n0.752642 0.518023 0.646519 Na\n0.747358 0.981977 0.146519 Na\n0.747358 0.018022 0.853481 Na\n0.247358 0.518023 0.646519 Na\n0.247358 0.481978 0.353481 Na\n0.252642 0.018022 0.853481 Na\n0.252642 0.981977 0.146519 Na\n0.000000 0.234279 0.919005 Na\n0.000000 0.765721 0.080995 Na\n0.500000 0.734279 0.580995 Na\n0.500000 0.265721 0.419005 Na\n0.500000 0.775652 0.872087 In\n0.500000 0.224348 0.127913 In\n0.000000 0.275652 0.627913 In\n0.000000 0.724348 0.372087 In\n0.500000 0.582181 0.774478 O\n0.500000 0.417819 0.225522 O\n0.000000 0.082181 0.725522 O\n0.000000 0.917819 0.274478 O\n0.765718 0.306748 0.518303 O\n0.765718 0.693252 0.481697 O\n0.734282 0.806748 0.981697 O\n0.734282 0.193252 0.018303 O\n0.234282 0.693252 0.481697 O\n0.234282 0.306748 0.518303 O\n0.265718 0.193252 0.018303 O\n0.265718 0.806748 0.981697 O\n0.000000 0.435596 0.774756 O\n0.000000 0.564404 0.225244 O\n0.500000 0.935596 0.725244 O\n0.500000 0.064404 0.274756 O\n",
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"formula_full": "Rb8 Na12 In4 O16",
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{
"id": "mp-561256",
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"structure_string": "Ba4 Ti2 O2 F12\n1.0\n4.719641 5.802922 0.000000\n-4.719641 5.802922 0.000000\n0.000000 4.360550 5.890632\nBa Ti O F\n4 2 2 12\ndirect\n0.177198 0.419248 0.156221 Ba\n0.173282 0.827430 0.500681 Ba\n0.827430 0.173282 0.000681 Ba\n0.419248 0.177198 0.656221 Ba\n0.680096 0.667236 0.086203 Ti\n0.667236 0.680096 0.586203 Ti\n0.606412 0.731211 0.364297 O\n0.731211 0.606412 0.864297 O\n0.155556 0.073029 0.108127 F\n0.573389 0.399163 0.764009 F\n0.605022 0.941604 0.949352 F\n0.397421 0.761503 0.764506 F\n0.947987 0.760991 0.979867 F\n0.445653 0.154769 0.283637 F\n0.154769 0.445653 0.783637 F\n0.941604 0.605022 0.449352 F\n0.761503 0.397421 0.264506 F\n0.399163 0.573389 0.264009 F\n0.073029 0.155556 0.608127 F\n0.760991 0.947987 0.479867 F\n",
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{
"id": "mp-1202064",
"created_at": "2022-09-04T14:41:35.562691Z",
"structure_string": "Cu6 Pb4 Se4 N4 O28\n1.0\n2.924195 -6.218693 0.000000\n2.924195 6.218693 0.000000\n0.000000 0.000000 19.663536\nCu Pb Se N O\n6 4 4 4 28\ndirect\n0.614756 0.385244 0.647214 Cu\n0.385244 0.614756 0.147214 Cu\n0.615260 0.886291 0.646399 Cu\n0.113709 0.384740 0.646399 Cu\n0.384740 0.113709 0.146399 Cu\n0.886291 0.615260 0.146399 Cu\n0.466167 0.533833 0.497152 Pb\n0.533833 0.466167 0.997152 Pb\n0.764874 0.235126 0.799024 Pb\n0.235126 0.764874 0.299024 Pb\n0.766027 0.233973 0.510290 Se\n0.233973 0.766027 0.010290 Se\n0.461840 0.538160 0.782487 Se\n0.538160 0.461840 0.282487 Se\n0.137311 0.862689 0.849236 N\n0.862689 0.137311 0.349236 N\n0.102241 0.897759 0.451545 N\n0.897759 0.102241 0.951545 N\n0.768601 0.231399 0.672764 O\n0.231399 0.768601 0.172764 O\n0.460539 0.539461 0.620062 O\n0.539461 0.460539 0.120062 O\n0.641798 0.358202 0.551189 O\n0.358202 0.641798 0.051189 O\n0.060251 0.403314 0.548991 O\n0.596686 0.939749 0.548991 O\n0.939749 0.596686 0.048991 O\n0.403314 0.060251 0.048991 O\n0.586867 0.413133 0.743321 O\n0.413133 0.586867 0.243321 O\n0.632532 0.831938 0.743746 O\n0.168062 0.367468 0.743746 O\n0.367468 0.168062 0.243746 O\n0.831938 0.632532 0.243746 O\n0.194476 0.805524 0.795576 O\n0.805524 0.194476 0.295576 O\n0.298246 0.078796 0.876147 O\n0.921204 0.701754 0.876147 O\n0.701754 0.921204 0.376147 O\n0.078796 0.298246 0.376147 O\n0.045231 0.954769 0.504855 O\n0.954769 0.045231 0.004855 O\n0.318889 0.057404 0.424309 O\n0.942596 0.681111 0.424309 O\n0.681111 0.942596 0.924309 O\n0.057404 0.318889 0.924309 O\n",
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{
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"structure_string": "Tm2 Ga4 Ni2\n1.0\n2.053032 -4.975599 0.000000\n2.053032 4.975599 0.000000\n0.000000 0.000000 6.651753\nTm Ga Ni\n2 4 2\ndirect\n0.572063 0.427937 0.250000 Tm\n0.427937 0.572063 0.750000 Tm\n0.858081 0.141919 0.053428 Ga\n0.141919 0.858081 0.946572 Ga\n0.141919 0.858081 0.553428 Ga\n0.858081 0.141919 0.446572 Ga\n0.288577 0.711423 0.250000 Ni\n0.711423 0.288577 0.750000 Ni\n",
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"formula_reduced": "TmGa2Ni",
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"spacegroup": 63
},
{
"id": "mp-559563",
"created_at": "2022-09-04T14:41:47.751658Z",
"structure_string": "Rb2 Na1 Co1 F6\n1.0\n0.000000 4.232985 4.232985\n4.232985 0.000000 4.232985\n4.232985 4.232985 0.000000\nRb Na Co F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n0.222847 0.777153 0.777153 F\n0.222847 0.777153 0.222847 F\n0.777153 0.222847 0.777153 F\n0.222847 0.222847 0.777153 F\n0.777153 0.222847 0.222847 F\n0.777153 0.777153 0.222847 F\n",
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"elements": [
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"Co",
"F"
],
"chemical_system": "Co-F-Na-Rb",
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"density_atomic": 0.06592191513406541,
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"formula_full": "Rb2 Na1 Co1 F6",
"formula_reduced": "Rb2NaCoF6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:24.345000Z",
"spacegroup": 225
},
{
"id": "mp-580631",
"created_at": "2022-09-04T14:41:49.564535Z",
"structure_string": "Cs2 K1 Tb1 Cl6\n1.0\n0.000000 5.687513 5.687513\n5.687513 0.000000 5.687513\n5.687513 5.687513 0.000000\nCs K Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Tb\n0.766763 0.233237 0.233237 Cl\n0.233237 0.233237 0.766763 Cl\n0.233237 0.766763 0.766763 Cl\n0.233237 0.766763 0.233237 Cl\n0.766763 0.233237 0.766763 Cl\n0.766763 0.766763 0.233237 Cl\n",
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"elements": [
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"Tb",
"Cl"
],
"chemical_system": "Cl-Cs-K-Tb",
"density": 3.053187196559385,
"density_atomic": 0.027177080283551605,
"volume": 367.95711296670464,
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"formula_full": "Cs2 K1 Tb1 Cl6",
"formula_reduced": "Cs2KTbCl6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:35:23.300000Z",
"spacegroup": 225
}
]
}