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{
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{
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"structure_string": "Sr10 Sm6 Al6 Si30 N54 O7\n1.0\n0.000000 8.537184 16.771194\n4.984266 0.000000 16.771194\n4.984266 8.537184 0.000000\nSr Sm Al Si N O\n10 6 6 30 54 7\ndirect\n0.339053 0.660947 0.982662 Sr\n0.017338 0.982662 0.660947 Sr\n0.658270 0.644446 0.012782 Sr\n0.027050 0.678923 0.972950 Sr\n0.863049 0.136951 0.136951 Sr\n0.355554 0.341730 0.315498 Sr\n0.321077 0.972950 0.678923 Sr\n0.987218 0.315498 0.341730 Sr\n0.684502 0.012782 0.644446 Sr\n0.491817 0.508183 0.508183 Sr\n0.289672 0.317970 0.710328 Sm\n0.050663 0.335469 0.949337 Sm\n0.682030 0.710328 0.317970 Sm\n0.941569 0.558431 0.558431 Sm\n0.664531 0.949337 0.335469 Sm\n0.441569 0.058431 0.058431 Sm\n0.262273 0.558183 0.090785 Al\n0.441817 0.737727 0.911241 Al\n0.132079 0.760188 0.867921 Al\n0.909215 0.911241 0.737727 Al\n0.239812 0.867921 0.760188 Al\n0.088759 0.090785 0.558183 Al\n0.570259 0.524987 0.121323 Si\n0.515418 0.956186 0.666743 Si\n0.878677 0.216569 0.429741 Si\n0.224311 0.872848 0.281972 Si\n0.929382 0.249934 0.893866 Si\n0.620870 0.281972 0.872848 Si\n0.010184 0.652732 0.310018 Si\n0.750066 0.070618 0.073182 Si\n0.337365 0.320855 0.009437 Si\n0.861653 0.666743 0.956186 Si\n0.475013 0.429741 0.216569 Si\n0.127152 0.775689 0.379130 Si\n0.347268 0.989816 0.972934 Si\n0.242973 0.566355 0.578830 Si\n0.990563 0.667656 0.662635 Si\n0.332344 0.009437 0.320855 Si\n0.582699 0.224244 0.417301 Si\n0.783431 0.121323 0.524987 Si\n0.106134 0.073182 0.070618 Si\n0.689982 0.972934 0.989816 Si\n0.718028 0.379130 0.775689 Si\n0.421170 0.388158 0.757027 Si\n0.027066 0.310018 0.652732 Si\n0.043814 0.484582 0.138347 Si\n0.926818 0.893866 0.249934 Si\n0.333257 0.138347 0.484582 Si\n0.433645 0.757027 0.388158 Si\n0.775756 0.417301 0.224244 Si\n0.679145 0.662635 0.667656 Si\n0.611842 0.578830 0.566355 Si\n0.863712 0.484833 0.644777 N\n0.070680 0.068479 0.756175 N\n0.929701 0.643627 0.286980 N\n0.355223 0.993322 0.136288 N\n0.484498 0.965044 0.515502 N\n0.293643 0.588823 0.219629 N\n0.434013 0.724108 0.565987 N\n0.632247 0.367753 0.856779 N\n0.515167 0.136288 0.993322 N\n0.411177 0.706357 0.102095 N\n0.143221 0.856779 0.367753 N\n0.764216 0.082725 0.235784 N\n0.175221 0.530989 0.633799 N\n0.503306 0.787753 0.858106 N\n0.366574 0.075026 0.316868 N\n0.469011 0.824779 0.340009 N\n0.356373 0.070299 0.860309 N\n0.074456 0.060475 0.258542 N\n0.924974 0.633426 0.758468 N\n0.977256 0.303550 0.836852 N\n0.606528 0.258542 0.060475 N\n0.139691 0.286980 0.643627 N\n0.104666 0.756175 0.068479 N\n0.141894 0.149165 0.496694 N\n0.163148 0.117658 0.022744 N\n0.433825 0.406038 0.396994 N\n0.683132 0.758468 0.633426 N\n0.113398 0.745175 0.556866 N\n0.593962 0.566175 0.236857 N\n0.763143 0.396994 0.406038 N\n0.552908 0.447092 0.217145 N\n0.443134 0.415439 0.886602 N\n0.212247 0.496694 0.149165 N\n0.254825 0.886602 0.415439 N\n0.659991 0.633799 0.530989 N\n0.897905 0.219629 0.588823 N\n0.850835 0.858106 0.787753 N\n0.741458 0.393472 0.925544 N\n0.275892 0.565987 0.724108 N\n0.882342 0.836852 0.303550 N\n0.241532 0.316868 0.075026 N\n0.584561 0.556866 0.745175 N\n0.006678 0.644777 0.484833 N\n0.696450 0.022744 0.117658 N\n0.782855 0.217145 0.447092 N\n0.366201 0.340009 0.824779 N\n0.243825 0.895334 0.929320 N\n0.780371 0.102095 0.706357 N\n0.939525 0.925544 0.393472 N\n0.603006 0.236857 0.566175 N\n0.917275 0.235784 0.082725 N\n0.931521 0.929320 0.895334 N\n0.034956 0.515502 0.965044 N\n0.713020 0.860309 0.070299 N\n0.792597 0.636193 0.027478 O\n0.529792 0.179658 0.470208 O\n0.363807 0.207403 0.456267 O\n0.215357 0.784643 0.784643 O\n0.543733 0.027478 0.636193 O\n0.972522 0.456267 0.207403 O\n0.820342 0.470208 0.179658 O\n",
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"density": 4.247873135888594,
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"formula_full": "Sr10 Sm6 Al6 Si30 N54 O7",
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"spacegroup": 42
},
{
"id": "mp-8876",
"created_at": "2022-09-04T14:43:11.715535Z",
"structure_string": "Ca4 Al6 S1 O12\n1.0\n-4.548324 4.548324 4.548324\n4.548324 -4.548324 4.548324\n4.548324 4.548324 -4.548324\nCa Al S O\n4 6 1 12\ndirect\n0.646539 0.000000 0.000000 Ca\n0.000000 0.000000 0.646539 Ca\n0.000000 0.646539 0.000000 Ca\n0.353461 0.353461 0.353461 Ca\n0.250000 0.750000 0.500000 Al\n0.750000 0.250000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.000000 0.000000 0.000000 S\n0.708958 0.278569 0.278569 O\n0.278569 0.708958 0.278569 O\n0.291042 0.569610 0.569610 O\n0.569610 0.569610 0.291042 O\n0.430390 0.721431 0.000000 O\n0.000000 0.721431 0.430390 O\n0.569610 0.291042 0.569610 O\n0.721431 0.000000 0.430390 O\n0.430390 0.000000 0.721431 O\n0.721431 0.430390 0.000000 O\n0.278569 0.278569 0.708958 O\n0.000000 0.430390 0.721431 O\n",
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"updated_at": "2021-11-28T01:35:57.932000Z",
"spacegroup": 217
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{
"id": "mp-1203586",
"created_at": "2022-09-04T14:43:11.725583Z",
"structure_string": "Tb40 Rh8 Br72\n1.0\n12.997989 -0.000000 0.000000\n0.000000 12.997989 0.000000\n-6.498995 -6.498995 23.177617\nTb Rh Br\n40 8 72\ndirect\n0.353825 0.507337 0.423095 Tb\n0.069270 0.415758 0.423095 Tb\n0.007337 0.569270 0.923095 Tb\n0.915758 0.853825 0.923095 Tb\n0.646175 0.492663 0.576905 Tb\n0.930730 0.584242 0.576905 Tb\n0.992663 0.430730 0.076905 Tb\n0.084242 0.146175 0.076905 Tb\n0.480022 0.358875 0.311036 Tb\n0.831014 0.452161 0.311036 Tb\n0.858875 0.331014 0.811036 Tb\n0.952161 0.980022 0.811036 Tb\n0.519978 0.641125 0.688964 Tb\n0.168986 0.547839 0.688964 Tb\n0.141125 0.668986 0.188964 Tb\n0.047839 0.019978 0.188964 Tb\n0.391729 0.629887 0.307659 Tb\n0.915930 0.177773 0.307659 Tb\n0.129887 0.415930 0.807659 Tb\n0.677773 0.891729 0.807659 Tb\n0.608271 0.370113 0.692341 Tb\n0.084070 0.822227 0.692341 Tb\n0.870113 0.584070 0.192341 Tb\n0.322227 0.108271 0.192341 Tb\n0.108605 0.566332 0.315879 Tb\n0.207274 0.249547 0.315879 Tb\n0.066332 0.707274 0.815879 Tb\n0.749547 0.608605 0.815879 Tb\n0.891395 0.433668 0.684121 Tb\n0.792726 0.750453 0.684121 Tb\n0.933668 0.292726 0.184121 Tb\n0.250453 0.391395 0.184121 Tb\n0.564590 0.917967 0.433027 Tb\n0.868437 0.015060 0.433027 Tb\n0.417967 0.368437 0.933027 Tb\n0.515060 0.064590 0.933027 Tb\n0.435410 0.082033 0.566973 Tb\n0.131563 0.984940 0.566973 Tb\n0.582033 0.631563 0.066973 Tb\n0.484940 0.935410 0.066973 Tb\n0.286212 0.444488 0.305301 Rh\n0.019089 0.360813 0.305301 Rh\n0.944488 0.519089 0.805301 Rh\n0.860813 0.786212 0.805301 Rh\n0.713788 0.555512 0.694699 Rh\n0.980911 0.639187 0.694699 Rh\n0.055512 0.480911 0.194699 Rh\n0.139187 0.213788 0.194699 Rh\n0.272897 0.322653 0.449667 Br\n0.176769 0.627014 0.449667 Br\n0.822653 0.676769 0.949667 Br\n0.127014 0.772897 0.949667 Br\n0.727103 0.677347 0.550333 Br\n0.823231 0.372986 0.550333 Br\n0.177347 0.323231 0.050333 Br\n0.872986 0.227103 0.050333 Br\n0.458385 0.282726 0.186902 Br\n0.728517 0.404176 0.186902 Br\n0.782726 0.228517 0.686902 Br\n0.904176 0.958385 0.686902 Br\n0.541615 0.717274 0.813098 Br\n0.271483 0.595824 0.813098 Br\n0.217274 0.771483 0.313098 Br\n0.095824 0.041615 0.313098 Br\n0.354825 0.605533 0.184384 Br\n0.829560 0.078851 0.184384 Br\n0.105533 0.329560 0.684384 Br\n0.578851 0.854825 0.684384 Br\n0.645175 0.394467 0.815616 Br\n0.170440 0.921149 0.815616 Br\n0.894467 0.670440 0.315616 Br\n0.421149 0.145175 0.315616 Br\n0.556763 0.415738 0.438471 Br\n0.881708 0.522733 0.438471 Br\n0.915738 0.381708 0.938471 Br\n0.022733 0.056763 0.938471 Br\n0.443237 0.584262 0.561529 Br\n0.118292 0.477267 0.561529 Br\n0.084262 0.618292 0.061529 Br\n0.977267 0.943237 0.061529 Br\n0.603220 0.544716 0.314828 Br\n0.711608 0.270112 0.314828 Br\n0.044716 0.211608 0.814828 Br\n0.770112 0.103220 0.814828 Br\n0.396780 0.455284 0.685172 Br\n0.288392 0.729888 0.685172 Br\n0.955284 0.788392 0.185172 Br\n0.229888 0.896780 0.185172 Br\n0.463885 0.717198 0.433971 Br\n0.970086 0.216772 0.433971 Br\n0.217198 0.470086 0.933971 Br\n0.716772 0.963885 0.933971 Br\n0.536115 0.282802 0.566029 Br\n0.029914 0.783228 0.566029 Br\n0.782802 0.529914 0.066029 Br\n0.283228 0.036115 0.066029 Br\n0.504162 0.837698 0.315055 Br\n0.810893 0.977357 0.315055 Br\n0.337698 0.310893 0.815055 Br\n0.477357 0.004162 0.815055 Br\n0.495838 0.162302 0.684945 Br\n0.189107 0.022643 0.684945 Br\n0.662302 0.689107 0.184945 Br\n0.522643 0.995838 0.184945 Br\n0.673366 0.107060 0.438041 Br\n0.764675 0.830981 0.438041 Br\n0.607060 0.264675 0.938041 Br\n0.330981 0.173366 0.938041 Br\n0.326634 0.892940 0.561959 Br\n0.235325 0.169019 0.561959 Br\n0.392940 0.735325 0.061959 Br\n0.669019 0.826634 0.061959 Br\n0.381761 0.026442 0.443501 Br\n0.061740 0.917060 0.443501 Br\n0.526442 0.561740 0.943501 Br\n0.417060 0.881761 0.943501 Br\n0.618239 0.973558 0.556499 Br\n0.938260 0.082940 0.556499 Br\n0.473558 0.438260 0.056499 Br\n0.582940 0.118239 0.056499 Br\n",
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],
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"volume": 3915.805501850626,
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"formula_full": "Tb40 Rh8 Br72",
"formula_reduced": "Tb5RhBr9",
"formula_anonymous": "AB5C9",
"energy": -600.535637,
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"spacegroup": 88
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{
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"structure_string": "Tb4 Sn2 Au4\n1.0\n7.909950 0.000000 0.000000\n0.000000 7.909950 0.000000\n0.000000 0.000000 3.850802\nTb Sn Au\n4 2 4\ndirect\n0.672506 0.172506 0.500000 Tb\n0.327494 0.827494 0.500000 Tb\n0.172506 0.327494 0.500000 Tb\n0.827494 0.672506 0.500000 Tb\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n0.126291 0.626291 0.000000 Au\n0.873709 0.373709 0.000000 Au\n0.626291 0.873709 0.000000 Au\n0.373709 0.126291 0.000000 Au\n",
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"volume": 240.934318641445,
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"formula_full": "Tb4 Sn2 Au4",
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"updated_at": "2021-11-28T01:36:16.739000Z",
"spacegroup": 127
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{
"id": "mp-1106363",
"created_at": "2022-09-04T14:43:12.594290Z",
"structure_string": "Ho6 Sb8 Au6\n1.0\n-4.952899 4.952899 4.952899\n4.952899 -4.952899 4.952899\n4.952899 4.952899 -4.952899\nHo Sb Au\n6 8 6\ndirect\n0.250000 0.125000 0.875000 Ho\n0.750000 0.375000 0.625000 Ho\n0.875000 0.250000 0.125000 Ho\n0.125000 0.875000 0.250000 Ho\n0.625000 0.750000 0.375000 Ho\n0.375000 0.625000 0.750000 Ho\n0.318708 0.318708 0.318708 Sb\n0.500000 0.000000 0.181292 Sb\n0.181292 0.500000 0.000000 Sb\n0.000000 0.181292 0.500000 Sb\n0.818708 0.818708 0.818708 Sb\n0.500000 0.000000 0.681292 Sb\n0.000000 0.681292 0.500000 Sb\n0.681292 0.500000 0.000000 Sb\n0.375000 0.250000 0.625000 Au\n0.750000 0.875000 0.125000 Au\n0.250000 0.625000 0.375000 Au\n0.625000 0.375000 0.250000 Au\n0.125000 0.750000 0.875000 Au\n0.875000 0.125000 0.750000 Au\n",
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{
"id": "mp-3881",
"created_at": "2022-09-04T14:43:10.105029Z",
"structure_string": "Ba2 Zn2 F8\n1.0\n2.126664 -7.454033 0.000000\n2.126664 7.454033 0.000000\n0.000000 0.000000 5.970251\nBa Zn F\n2 2 8\ndirect\n0.149393 0.850607 0.043823 Ba\n0.850607 0.149393 0.543823 Ba\n0.585719 0.414281 0.500687 Zn\n0.414281 0.585719 0.000687 Zn\n0.077521 0.922479 0.481035 F\n0.922479 0.077521 0.981035 F\n0.531110 0.468890 0.167887 F\n0.468890 0.531110 0.667887 F\n0.301642 0.698358 0.805372 F\n0.698358 0.301642 0.305372 F\n0.335096 0.664904 0.272715 F\n0.664904 0.335096 0.772715 F\n",
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