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{
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{
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{
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"structure_string": "Ba4 Ca2 Cu2 Ag4 F28\n1.0\n2.789597 7.101908 0.000000\n-2.789597 7.101908 0.000000\n0.000000 0.338936 15.368335\nBa Ca Cu Ag F\n4 2 2 4 28\ndirect\n0.732937 0.884273 0.624978 Ba\n0.884273 0.732937 0.124978 Ba\n0.269385 0.112125 0.374842 Ba\n0.112125 0.269385 0.874842 Ba\n0.414778 0.582104 0.750746 Ca\n0.582104 0.414778 0.250746 Ca\n0.500129 0.504239 0.000304 Cu\n0.504239 0.500129 0.500304 Cu\n0.849162 0.908179 0.875612 Ag\n0.147326 0.090841 0.124662 Ag\n0.908179 0.849162 0.375612 Ag\n0.090841 0.147326 0.624662 Ag\n0.934909 0.100938 0.341125 F\n0.588745 0.131593 0.460744 F\n0.412705 0.865191 0.539683 F\n0.162379 0.359745 0.595015 F\n0.521974 0.386796 0.613067 F\n0.612598 0.480238 0.886633 F\n0.131593 0.588745 0.960744 F\n0.896686 0.065835 0.159070 F\n0.043363 0.625399 0.771224 F\n0.842594 0.634966 0.406306 F\n0.561616 0.189601 0.781312 F\n0.634966 0.842594 0.906306 F\n0.189601 0.561616 0.281312 F\n0.432242 0.809738 0.220038 F\n0.386796 0.521973 0.113067 F\n0.953459 0.373369 0.226619 F\n0.303113 0.858573 0.008020 F\n0.065835 0.896686 0.659070 F\n0.689607 0.154930 0.988805 F\n0.858573 0.303113 0.508020 F\n0.865191 0.412705 0.039683 F\n0.809738 0.432242 0.720038 F\n0.625399 0.043363 0.271224 F\n0.154930 0.689607 0.488805 F\n0.480238 0.612598 0.386633 F\n0.100938 0.934909 0.841125 F\n0.373369 0.953459 0.726619 F\n0.359745 0.162379 0.095015 F\n",
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{
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{
"id": "mp-770486",
"created_at": "2022-09-04T14:41:02.103186Z",
"structure_string": "Li6 Ni4 Sn2 O12\n1.0\n-0.000314 -1.576454 2.575760\n12.152979 -4.270234 -2.613938\n3.479277 4.194919 2.562897\nLi Ni Sn O\n6 4 2 12\ndirect\n0.000014 0.666780 0.166667 Li\n0.500014 0.166582 0.166765 Li\n0.000037 0.990441 0.489738 Li\n0.500041 0.490521 0.489857 Li\n0.999984 0.342825 0.843482 Li\n0.499984 0.842863 0.843700 Li\n0.499797 0.496459 0.011078 Ni\n0.500196 0.836900 0.321993 Ni\n0.999736 0.996351 0.011260 Ni\n0.000081 0.336921 0.322048 Ni\n0.999994 0.666742 0.666674 Sn\n0.499994 0.166658 0.666648 Sn\n0.000276 0.504588 0.768705 O\n0.500261 0.004542 0.768649 O\n0.999756 0.828791 0.564723 O\n0.499754 0.328749 0.564646 O\n0.000274 0.835232 0.098501 O\n0.500281 0.335222 0.098642 O\n0.999754 0.498101 0.234569 O\n0.499761 0.998065 0.234710 O\n0.999884 0.165146 0.426877 O\n0.499887 0.665166 0.426883 O\n0.000118 0.168162 0.906596 O\n0.500123 0.668193 0.906591 O\n",
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{
"id": "mp-1175357",
"created_at": "2022-09-04T14:41:00.452306Z",
"structure_string": "Li14 Mn10 O24\n1.0\n0.000001 -0.168658 5.236135\n-2.879013 14.619573 1.256846\n-5.758673 -0.000127 -0.000004\nLi Mn O\n14 10 24\ndirect\n0.833417 0.333318 0.083182 Li\n0.833419 0.333323 0.583522 Li\n0.333400 0.833416 0.083294 Li\n0.333712 0.833418 0.583321 Li\n0.833363 0.833344 0.833256 Li\n0.833338 0.833336 0.333305 Li\n0.496872 0.991270 0.754159 Li\n0.496859 0.991272 0.254479 Li\n0.169734 0.675442 0.912404 Li\n0.169732 0.675450 0.412101 Li\n0.655973 0.164725 0.417649 Li\n0.655709 0.164887 0.917554 Li\n0.010825 0.501974 0.249001 Li\n0.011126 0.501768 0.749097 Li\n0.333416 0.333352 0.333378 Mn\n0.333198 0.333292 0.833168 Mn\n0.969157 0.991317 0.004429 Mn\n0.969399 0.991326 0.504270 Mn\n0.697185 0.675349 0.162338 Mn\n0.697428 0.675340 0.662389 Mn\n0.145675 0.162916 0.168801 Mn\n0.145644 0.162901 0.668440 Mn\n0.521032 0.503727 0.998368 Mn\n0.520988 0.503767 0.497946 Mn\n0.143960 0.924733 0.787692 O\n0.143973 0.924720 0.287567 O\n0.522535 0.741948 0.878928 O\n0.522510 0.741961 0.379078 O\n0.280502 0.083549 0.458236 O\n0.280097 0.083863 0.958097 O\n0.386118 0.583070 0.208481 O\n0.386545 0.582761 0.708646 O\n0.484366 0.256633 0.121866 O\n0.484414 0.256603 0.621527 O\n0.182438 0.409978 0.045122 O\n0.182370 0.410004 0.544906 O\n0.668777 0.426460 0.286822 O\n0.667725 0.425905 0.787057 O\n0.997928 0.240155 0.379985 O\n0.998959 0.240711 0.879668 O\n0.975908 0.743563 0.128192 O\n0.976052 0.743529 0.628192 O\n0.690456 0.923156 0.038401 O\n0.690575 0.923127 0.538395 O\n0.840362 0.595953 0.951890 O\n0.840392 0.595943 0.452103 O\n0.826220 0.070724 0.214529 O\n0.826215 0.070719 0.714772 O\n",
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.925841 0.000000 0.000000\n0.000000 9.939530 0.000000\n0.000000 1.785486 9.973458\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.246292 0.876913 Li\n0.500000 0.774549 0.618331 Li\n0.500000 0.225451 0.381669 Li\n0.000000 0.242923 0.625248 Li\n0.000000 0.757077 0.374752 Li\n0.000000 0.246570 0.131111 Li\n0.500000 0.753708 0.123087 Li\n0.000000 0.753430 0.868889 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.501571 0.756223 Co\n0.000000 0.498429 0.243777 Co\n0.500000 0.993270 0.269333 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.006730 0.730667 Co\n0.500000 0.107607 0.056735 O\n0.500000 0.615686 0.812262 O\n0.500000 0.124462 0.573529 O\n0.000000 0.110121 0.822410 O\n0.000000 0.609504 0.554238 O\n0.000000 0.116027 0.305251 O\n0.500000 0.605998 0.319429 O\n0.000000 0.618805 0.062994 O\n0.500000 0.394002 0.680571 O\n0.500000 0.875538 0.426471 O\n0.500000 0.384314 0.187738 O\n0.000000 0.390496 0.445762 O\n0.000000 0.889879 0.177590 O\n0.000000 0.381195 0.937006 O\n0.500000 0.892393 0.943265 O\n0.000000 0.883973 0.694749 O\n",
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{
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"structure_string": "Ca1 Sm4 Mo4 O14\n1.0\n6.676554 0.007961 3.859819\n2.238530 6.356758 3.850727\n0.054831 0.027024 7.622910\nCa Sm Mo O\n1 4 4 14\ndirect\n0.118068 0.153123 0.092023 Ca\n0.521768 0.997054 0.520955 Sm\n0.481080 0.524546 0.496711 Sm\n0.503884 0.495294 -0.000673 Sm\n-0.000295 0.453196 0.506427 Sm\n0.990849 0.979969 0.992023 Mo\n0.996435 0.985408 0.519268 Mo\n0.528567 0.988555 -0.000069 Mo\n0.984316 0.546795 0.994858 Mo\n0.673727 0.069087 0.681047 O\n0.097416 0.679668 0.663024 O\n0.908037 0.328257 0.345805 O\n0.655033 0.664269 0.096584 O\n0.376473 0.366052 0.385321 O\n0.903439 0.347276 0.892958 O\n0.097747 0.068872 0.654800 O\n0.343948 0.914576 0.908339 O\n0.345036 0.342340 0.908622 O\n0.091194 0.651796 0.111837 O\n0.624866 0.631050 0.616984 O\n0.325959 0.909543 0.316237 O\n0.897006 0.946061 0.336329 O\n0.660448 0.082216 0.085592 O\n",
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{
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"elements": [
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],
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"formula_full": "Ce2 Cu2 Sn2",
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"updated_at": "2021-11-28T01:34:56.761000Z",
"spacegroup": 194
},
{
"id": "mp-995215",
"created_at": "2022-09-04T14:40:01.782634Z",
"structure_string": "Cs2 Sr2 Si2 H2 O8\n1.0\n8.009372 0.000000 0.000000\n0.000000 5.999998 0.000000\n0.000000 3.023817 5.252863\nCs Sr Si H O\n2 2 2 2 8\ndirect\n0.228915 0.624532 0.650568 Cs\n0.728915 0.375468 0.349432 Cs\n0.483524 0.003614 0.986118 Sr\n0.983524 0.996386 0.013882 Sr\n0.246501 0.297354 0.322159 Si\n0.746501 0.702646 0.677841 Si\n0.006460 0.048713 0.492042 H\n0.506460 0.951287 0.507958 H\n0.241049 0.612827 0.156906 O\n0.741049 0.387173 0.843094 O\n0.241411 0.163638 0.140880 O\n0.741411 0.836362 0.859120 O\n0.398461 0.176591 0.533552 O\n0.898461 0.823409 0.466448 O\n0.070679 0.182145 0.515305 O\n0.570679 0.817855 0.484695 O\n",
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"O"
],
"chemical_system": "Cs-H-O-Si-Sr",
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"density_atomic": 0.06338322572850599,
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"formula_full": "Cs2 Sr2 Si2 H2 O8",
"formula_reduced": "CsSrSiHO4",
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"updated_at": "2021-11-28T01:34:56.755000Z",
"spacegroup": 4
},
{
"id": "mp-1190675",
"created_at": "2022-09-04T14:40:19.233533Z",
"structure_string": "Ba8 Si8 C8\n1.0\n6.177444 0.000000 0.000000\n0.000000 8.309968 0.000000\n0.000000 0.000000 11.087848\nBa Si C\n8 8 8\ndirect\n0.250000 0.020219 0.299604 Ba\n0.250000 0.520219 0.200396 Ba\n0.750000 0.979781 0.700396 Ba\n0.750000 0.479781 0.799604 Ba\n0.250000 0.840300 0.889593 Ba\n0.250000 0.340300 0.610407 Ba\n0.750000 0.159700 0.110407 Ba\n0.750000 0.659700 0.389593 Ba\n0.250000 0.421266 0.901792 Si\n0.250000 0.921266 0.598208 Si\n0.750000 0.578734 0.098208 Si\n0.750000 0.078734 0.401792 Si\n0.250000 0.187971 0.014320 Si\n0.250000 0.687971 0.485680 Si\n0.750000 0.812029 0.985680 Si\n0.750000 0.312029 0.514320 Si\n0.128361 0.208439 0.847948 C\n0.371639 0.708439 0.652052 C\n0.628361 0.791561 0.152052 C\n0.871639 0.291561 0.347948 C\n0.871639 0.791561 0.152052 C\n0.628361 0.291561 0.347948 C\n0.371639 0.208439 0.847948 C\n0.128361 0.708439 0.652052 C\n",
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"elements": [
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"chemical_system": "Ba-C-Si",
"density": 4.140893491995463,
"density_atomic": 0.04216535969858901,
"volume": 569.1876026093314,
"volume_molar": 14.282199424001403,
"formula_full": "Ba8 Si8 C8",
"formula_reduced": "BaSiC",
"formula_anonymous": "ABC",
"energy": -127.49598069,
"energy_per_atom": -5.31233252875,
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"spacegroup": 62
}
]
}