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{
"id": "mp-1041202",
"created_at": "2022-09-04T14:46:35.544560Z",
"structure_string": "Be12 Si12 Bi8 O48\n1.0\n8.160709 0.000000 0.000000\n0.000000 8.342215 0.000000\n0.000000 8.203025 14.511078\nBe Si Bi O\n12 12 8 48\ndirect\n0.662849 0.669335 0.260003 Be\n0.830759 0.021308 0.904767 Be\n0.330759 0.978692 0.595233 Be\n0.169241 0.978692 0.095233 Be\n0.669241 0.021308 0.404767 Be\n0.333093 0.688613 0.916925 Be\n0.833093 0.311387 0.583075 Be\n0.666907 0.311387 0.083075 Be\n0.166907 0.688613 0.416925 Be\n0.837151 0.669335 0.760003 Be\n0.337151 0.330665 0.739997 Be\n0.162849 0.330665 0.239997 Be\n0.276515 0.669358 0.260379 Si\n0.776515 0.330642 0.239621 Si\n0.723485 0.330642 0.739621 Si\n0.223485 0.669358 0.760379 Si\n0.792679 0.695877 0.414911 Si\n0.292679 0.304123 0.085089 Si\n0.207321 0.304123 0.585089 Si\n0.707321 0.695877 0.914911 Si\n0.289029 0.020477 0.404543 Si\n0.789029 0.979523 0.095457 Si\n0.710971 0.979523 0.595457 Si\n0.210971 0.020477 0.904543 Si\n0.028228 0.662087 0.594220 Bi\n0.471772 0.662087 0.094220 Bi\n0.971772 0.337913 0.405780 Bi\n0.528228 0.337913 0.905780 Bi\n0.964671 0.332134 0.928773 Bi\n0.464671 0.667866 0.571227 Bi\n0.035329 0.667866 0.071227 Bi\n0.535329 0.332134 0.428773 Bi\n0.329298 0.202457 0.544696 O\n0.467578 0.607244 0.296611 O\n0.967578 0.392756 0.203389 O\n0.532422 0.392756 0.703389 O\n0.032422 0.607244 0.796611 O\n0.979911 0.722991 0.446055 O\n0.479911 0.277009 0.053945 O\n0.020089 0.277009 0.553945 O\n0.520089 0.722991 0.946055 O\n0.477789 0.103400 0.394856 O\n0.977789 0.896600 0.105144 O\n0.522211 0.896600 0.605144 O\n0.332904 0.202538 0.853394 O\n0.832904 0.797462 0.646606 O\n0.667096 0.797462 0.146606 O\n0.167096 0.202538 0.353394 O\n0.829298 0.797543 0.955304 O\n0.022211 0.103400 0.894856 O\n0.170702 0.202457 0.044696 O\n0.670702 0.797543 0.455304 O\n0.749069 0.089301 0.980109 O\n0.842705 0.412359 0.646692 O\n0.657295 0.412359 0.146692 O\n0.157295 0.587641 0.353308 O\n0.770259 0.118705 0.315233 O\n0.270259 0.881295 0.184767 O\n0.229741 0.881295 0.684767 O\n0.729741 0.118705 0.815233 O\n0.770954 0.744907 0.310466 O\n0.270954 0.255093 0.189534 O\n0.229046 0.255093 0.689534 O\n0.729046 0.744907 0.810466 O\n0.280045 0.861264 0.378014 O\n0.780045 0.138736 0.121986 O\n0.719955 0.138736 0.621986 O\n0.219955 0.861264 0.878014 O\n0.728732 0.447686 0.295576 O\n0.228732 0.552314 0.204424 O\n0.271268 0.552314 0.704424 O\n0.771268 0.447686 0.795576 O\n0.759040 0.466068 0.476868 O\n0.259040 0.533932 0.023132 O\n0.240960 0.533932 0.523132 O\n0.740960 0.466068 0.976868 O\n0.750931 0.089301 0.480109 O\n0.250931 0.910699 0.019891 O\n0.249069 0.910699 0.519891 O\n0.342705 0.587641 0.853308 O\n",
"nsites": 80,
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"elements": [
"Be",
"Si",
"Bi",
"O"
],
"chemical_system": "Be-Bi-O-Si",
"density": 4.849354670255864,
"density_atomic": 0.08098060931443501,
"volume": 987.8908133349867,
"volume_molar": 7.436521916767719,
"formula_full": "Be12 Si12 Bi8 O48",
"formula_reduced": "Be3Si3(BiO6)2",
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"energy": -597.71992631,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.569000Z",
"spacegroup": 14
},
{
"id": "mp-1076769",
"created_at": "2022-09-04T14:46:35.546534Z",
"structure_string": "Sr24 Ca8 Fe20 Co12 O80\n1.0\n-0.015309 -0.008565 10.883912\n11.345713 0.009379 -0.015769\n-5.652265 15.784217 -5.445594\nSr Ca Fe Co O\n24 8 20 12 80\ndirect\n0.308896 0.061916 0.608802 Sr\n0.310847 0.564071 0.610395 Sr\n0.805064 0.062258 0.610131 Sr\n0.805788 0.567193 0.611694 Sr\n0.200254 0.434394 0.388401 Sr\n0.196738 0.437273 0.892541 Sr\n0.198501 0.934998 0.388062 Sr\n0.692784 0.437158 0.387692 Sr\n0.700312 0.439482 0.893175 Sr\n0.694925 0.933927 0.389858 Sr\n0.699670 0.936731 0.893918 Sr\n0.052026 0.292745 0.108757 Sr\n0.055441 0.294826 0.610551 Sr\n0.055941 0.799123 0.611196 Sr\n0.557137 0.294951 0.609076 Sr\n0.557144 0.796680 0.109203 Sr\n0.561292 0.797258 0.609579 Sr\n0.445722 0.202029 0.386236 Sr\n0.450590 0.204903 0.892392 Sr\n0.450189 0.703171 0.388075 Sr\n0.450072 0.707199 0.893783 Sr\n0.942969 0.200374 0.386611 Sr\n0.945515 0.205960 0.893297 Sr\n0.944443 0.702515 0.387080 Sr\n0.301855 0.063207 0.103990 Ca\n0.299373 0.567844 0.105374 Ca\n0.802238 0.065817 0.103823 Ca\n0.806887 0.570390 0.104889 Ca\n0.199242 0.932373 0.897133 Ca\n0.054007 0.787699 0.104105 Ca\n0.557224 0.284695 0.105991 Ca\n0.951638 0.713459 0.897743 Ca\n0.003372 0.998421 0.499110 Fe\n0.003442 0.500546 0.499907 Fe\n0.257667 0.250578 0.004239 Fe\n0.255216 0.248333 0.499685 Fe\n0.104681 0.085440 0.245240 Fe\n0.110350 0.090519 0.754230 Fe\n0.105806 0.591767 0.246732 Fe\n0.107248 0.596224 0.752068 Fe\n0.605043 0.091484 0.247169 Fe\n0.607801 0.090006 0.749227 Fe\n0.603091 0.584783 0.243503 Fe\n0.612042 0.592587 0.752535 Fe\n0.355939 0.407294 0.244031 Fe\n0.358353 0.409522 0.750784 Fe\n0.353103 0.907299 0.246642 Fe\n0.356732 0.908925 0.752188 Fe\n0.852962 0.407796 0.246285 Fe\n0.859649 0.413387 0.752396 Fe\n0.858038 0.908621 0.246736 Fe\n0.862816 0.907490 0.753201 Fe\n0.007588 0.999526 0.003393 Co\n0.006656 0.503804 0.003367 Co\n0.506821 0.001811 0.002874 Co\n0.503837 0.999738 0.498870 Co\n0.510646 0.503663 0.008758 Co\n0.506505 0.501249 0.500756 Co\n0.256132 0.752573 0.003251 Co\n0.255540 0.752693 0.500069 Co\n0.756793 0.253489 0.005182 Co\n0.752748 0.247689 0.499298 Co\n0.759676 0.753072 0.003665 Co\n0.753973 0.750065 0.499551 Co\n0.123976 0.121998 0.491534 O\n0.127400 0.116735 0.990043 O\n0.132638 0.626887 0.491763 O\n0.125306 0.625118 0.991700 O\n0.625695 0.128249 0.492443 O\n0.624938 0.126452 0.995688 O\n0.625370 0.621603 0.490201 O\n0.629352 0.623153 0.993582 O\n0.136867 0.381760 0.013334 O\n0.129636 0.377845 0.506939 O\n0.135317 0.880077 0.012727 O\n0.131464 0.879963 0.508197 O\n0.630754 0.386832 0.014062 O\n0.624281 0.386261 0.507348 O\n0.638754 0.885026 0.014247 O\n0.629722 0.882534 0.508208 O\n0.376109 0.116391 0.490908 O\n0.375241 0.117539 0.992512 O\n0.382856 0.611812 0.491720 O\n0.381186 0.612250 0.995342 O\n0.874490 0.116614 0.491324 O\n0.875687 0.116431 0.993342 O\n0.877054 0.618299 0.491784 O\n0.880270 0.624275 0.992140 O\n0.388414 0.382018 0.017390 O\n0.380795 0.378156 0.507080 O\n0.381501 0.885395 0.011517 O\n0.380425 0.873621 0.505773 O\n0.881905 0.388967 0.014024 O\n0.874159 0.374733 0.506897 O\n0.890480 0.881861 0.015516 O\n0.881872 0.879431 0.506621 O\n0.094527 0.099298 0.141774 O\n0.083960 0.091912 0.642405 O\n0.090587 0.607042 0.142175 O\n0.077504 0.590985 0.637545 O\n0.589470 0.105729 0.142851 O\n0.575358 0.087529 0.635033 O\n0.592041 0.599317 0.139001 O\n0.583634 0.597605 0.642161 O\n0.439369 0.403599 0.354096 O\n0.441052 0.401425 0.857906 O\n0.438209 0.914826 0.361985 O\n0.445666 0.902600 0.858827 O\n0.939459 0.411349 0.360267 O\n0.942427 0.400225 0.858235 O\n0.942245 0.908619 0.358738 O\n0.947181 0.893939 0.859302 O\n0.334732 0.283156 0.138240 O\n0.330210 0.295748 0.638611 O\n0.337943 0.783693 0.143955 O\n0.330852 0.796749 0.640283 O\n0.834511 0.283987 0.143272 O\n0.831499 0.298298 0.641052 O\n0.839604 0.785850 0.142791 O\n0.834373 0.796235 0.642703 O\n0.188749 0.197597 0.358492 O\n0.194199 0.207907 0.862694 O\n0.189732 0.702239 0.358745 O\n0.194666 0.713097 0.858252 O\n0.685613 0.204056 0.359368 O\n0.689459 0.206102 0.856667 O\n0.686338 0.699029 0.353105 O\n0.699514 0.705212 0.860814 O\n0.423605 0.058885 0.240027 O\n0.431684 0.062293 0.750065 O\n0.422922 0.561959 0.239765 O\n0.434894 0.564135 0.751911 O\n0.924080 0.062489 0.240353 O\n0.933076 0.063667 0.752226 O\n0.924272 0.559857 0.240187 O\n0.933298 0.573172 0.758589 O\n0.181179 0.437723 0.247408 O\n0.181881 0.441252 0.750969 O\n0.172973 0.926954 0.241632 O\n0.182055 0.936222 0.758811 O\n0.672339 0.427046 0.241228 O\n0.681649 0.436074 0.750034 O\n0.682830 0.939199 0.249384 O\n0.685673 0.938819 0.751662 O\n",
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"elements": [
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"Ca",
"Fe",
"Co",
"O"
],
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"density": 4.7090408056373,
"density_atomic": 0.07387760838139798,
"volume": 1949.1697573179495,
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"formula_full": "Sr24 Ca8 Fe20 Co12 O80",
"formula_reduced": "Sr6Ca2Fe5Co3O20",
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"energy": -1034.35573792,
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"spacegroup": 1
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{
"id": "mp-23467",
"created_at": "2022-09-04T14:46:35.549499Z",
"structure_string": "Cs2 Sn4 Br10\n1.0\n-4.309176 4.309176 8.055312\n4.309176 -4.309176 8.055312\n4.309176 4.309176 -8.055312\nCs Sn Br\n2 4 10\ndirect\n0.250000 0.250000 0.000000 Cs\n0.750000 0.750000 0.000000 Cs\n0.184903 0.684903 0.869806 Sn\n0.684903 0.815097 0.500000 Sn\n0.315097 0.184903 0.500000 Sn\n0.815097 0.315097 0.130194 Sn\n0.465196 0.965196 0.181644 Br\n0.216448 0.716448 0.181644 Br\n0.534804 0.034804 0.818356 Br\n0.034804 0.216448 0.500000 Br\n0.716448 0.534804 0.500000 Br\n0.965196 0.783552 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.000000 0.000000 0.000000 Br\n0.783552 0.283552 0.818356 Br\n0.283552 0.465196 0.500000 Br\n",
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"Br"
],
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"density": 4.273186219514939,
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"volume": 598.3162831922598,
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"formula_full": "Cs2 Sn4 Br10",
"formula_reduced": "CsSn2Br5",
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"energy": -56.57036927,
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{
"id": "mp-1226895",
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"structure_string": "Ce2 Sb1 Au3\n1.0\n3.597026 0.000000 0.000000\n0.000000 4.797734 0.000000\n0.000000 0.000000 8.439983\nCe Sb Au\n2 1 3\ndirect\n0.000000 0.000000 0.983442 Ce\n0.000000 0.500000 0.518397 Ce\n0.500000 0.000000 0.333424 Sb\n0.500000 0.500000 0.834103 Au\n0.500000 0.500000 0.162272 Au\n0.500000 0.000000 0.668362 Au\n",
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{
"id": "mp-568345",
"created_at": "2022-09-04T14:46:35.558540Z",
"structure_string": "Fe1\n1.0\n2.375663 0.000000 0.000000\n0.000000 2.375663 0.000000\n0.000000 0.000000 2.375663\nFe\n1\ndirect\n0.500000 0.500000 0.500000 Fe\n",
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{
"id": "mp-1234287",
"created_at": "2022-09-04T14:46:35.560913Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-5.104404 5.328507 -2.930993\n4.506551 4.759277 -2.919336\n0.292504 -5.026449 -2.891804\nMg Fe O F\n1 8 14 2\ndirect\n0.989398 -0.006688 0.481187 Mg\n0.683658 0.269834 0.530867 Fe\n0.525374 -0.000140 0.974689 Fe\n0.252907 0.251438 0.497288 Fe\n0.723057 0.761526 0.488122 Fe\n0.493124 0.498795 0.008635 Fe\n0.988568 0.996149 0.984402 Fe\n0.294087 0.722985 0.485387 Fe\n0.051597 0.478051 -0.026719 Fe\n0.990945 0.178344 0.297895 O\n0.943845 0.211830 0.799318 O\n0.548046 0.288598 0.163589 O\n0.296057 0.005217 0.641235 O\n0.516485 0.313294 0.696674 O\n0.736257 0.573436 0.186738 O\n0.718343 0.935977 0.820892 O\n0.236367 0.437769 0.831064 O\n0.475104 0.685754 0.327320 O\n0.695978 0.987058 0.333979 O\n0.203353 0.469249 0.333675 O\n0.442251 0.714417 0.838060 O\n0.067092 0.776092 0.181239 O\n-0.011601 0.806240 0.667811 O\n0.803066 0.531621 0.686688 F\n0.271826 0.057596 0.150913 F\n",
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"elements": [
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"volume": 280.51715385539234,
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"formula_full": "Mg1 Fe8 O14 F2",
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{
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