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{
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{
"id": "mp-1095457",
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"structure_string": "Nd2 In8 Co1\n1.0\n4.682150 0.000000 0.000000\n0.000000 4.682150 0.000000\n0.000000 0.000000 12.276216\nNd In Co\n2 8 1\ndirect\n0.000000 0.000000 0.695367 Nd\n0.000000 0.000000 0.304633 Nd\n0.500000 0.000000 0.883384 In\n0.000000 0.500000 0.883384 In\n0.500000 0.000000 0.116616 In\n0.000000 0.500000 0.116616 In\n0.500000 0.000000 0.500000 In\n0.000000 0.500000 0.500000 In\n0.500000 0.500000 0.695416 In\n0.500000 0.500000 0.304584 In\n0.000000 0.000000 0.000000 Co\n",
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{
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"structure_string": "Ag4 W24 Br56\n1.0\n13.761003 0.000000 0.000000\n0.000000 13.761003 0.000000\n0.000000 0.000000 13.761003\nAg W Br\n4 24 56\ndirect\n0.250000 0.750000 0.750000 Ag\n0.750000 0.250000 0.750000 Ag\n0.750000 0.750000 0.250000 Ag\n0.250000 0.250000 0.250000 Ag\n0.881717 0.727098 0.780838 W\n0.780838 0.881717 0.727098 W\n0.727098 0.780838 0.881717 W\n0.272902 0.219162 0.881717 W\n0.780838 0.118283 0.272902 W\n0.272902 0.780838 0.118283 W\n0.219162 0.118283 0.727098 W\n0.219162 0.881717 0.272902 W\n0.727098 0.219162 0.118283 W\n0.881717 0.272902 0.219162 W\n0.118283 0.727098 0.219162 W\n0.118283 0.272902 0.780838 W\n0.618283 0.772902 0.719162 W\n0.719162 0.618283 0.772902 W\n0.772902 0.719162 0.618283 W\n0.227098 0.280838 0.618283 W\n0.719162 0.381717 0.227098 W\n0.227098 0.719162 0.381717 W\n0.280838 0.381717 0.772902 W\n0.280838 0.618283 0.227098 W\n0.772902 0.280838 0.381717 W\n0.618283 0.227098 0.280838 W\n0.381717 0.772902 0.280838 W\n0.381717 0.227098 0.719162 W\n0.887368 0.887368 0.887368 Br\n0.112632 0.112632 0.887368 Br\n0.887368 0.112632 0.112632 Br\n0.112632 0.887368 0.112632 Br\n0.612632 0.612632 0.612632 Br\n0.387368 0.387368 0.612632 Br\n0.612632 0.387368 0.387368 Br\n0.387368 0.612632 0.387368 Br\n0.933283 0.824744 0.623200 Br\n0.623200 0.933283 0.824744 Br\n0.824744 0.623200 0.933283 Br\n0.175256 0.376800 0.933283 Br\n0.623200 0.066717 0.175256 Br\n0.175256 0.623200 0.066717 Br\n0.376800 0.066717 0.824744 Br\n0.376800 0.933283 0.175256 Br\n0.824744 0.376800 0.066717 Br\n0.933283 0.175256 0.376800 Br\n0.066717 0.824744 0.376800 Br\n0.066717 0.175256 0.623200 Br\n0.566717 0.675256 0.876800 Br\n0.876800 0.566717 0.675256 Br\n0.675256 0.876800 0.566717 Br\n0.324744 0.123200 0.566717 Br\n0.876800 0.433283 0.324744 Br\n0.324744 0.876800 0.433283 Br\n0.123200 0.433283 0.675256 Br\n0.123200 0.566717 0.324744 Br\n0.675256 0.123200 0.433283 Br\n0.566717 0.324744 0.123200 Br\n0.433283 0.675256 0.123200 Br\n0.433283 0.324744 0.876800 Br\n0.061897 0.692509 0.827890 Br\n0.827890 0.061897 0.692509 Br\n0.692509 0.827890 0.061897 Br\n0.307491 0.172110 0.061897 Br\n0.827890 0.938103 0.307491 Br\n0.307491 0.827890 0.938103 Br\n0.172110 0.938103 0.692509 Br\n0.172110 0.061897 0.307491 Br\n0.692509 0.172110 0.938103 Br\n0.061897 0.307491 0.172110 Br\n0.938103 0.692509 0.172110 Br\n0.938103 0.307491 0.827890 Br\n0.438103 0.807491 0.672110 Br\n0.672110 0.438103 0.807491 Br\n0.807491 0.672110 0.438103 Br\n0.192509 0.327890 0.438103 Br\n0.672110 0.561897 0.192509 Br\n0.192509 0.672110 0.561897 Br\n0.327890 0.561897 0.807491 Br\n0.327890 0.438103 0.192509 Br\n0.807491 0.327890 0.561897 Br\n0.438103 0.192509 0.327890 Br\n0.561897 0.807491 0.327890 Br\n0.561897 0.192509 0.672110 Br\n",
"nsites": 84,
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"elements": [
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],
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"formula_full": "Ag4 W24 Br56",
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"energy": -483.35038415,
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{
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"created_at": "2022-09-04T14:47:41.564587Z",
"structure_string": "Ca6 Fe12 O24\n1.0\n-6.269747 0.000000 0.000000\n3.125707 5.494247 0.000000\n-0.006002 -0.100213 -15.283549\nCa Fe O\n6 12 24\ndirect\n0.841867 0.179598 0.040996 Ca\n0.160181 0.825834 0.331083 Ca\n0.334318 0.166149 0.167395 Ca\n0.838479 0.172345 0.668832 Ca\n0.002338 0.500169 0.500543 Ca\n0.663463 0.828746 0.832622 Ca\n0.823944 0.660183 0.164062 Fe\n0.507392 0.513637 0.381244 Fe\n0.498274 0.502829 0.005755 Fe\n0.340350 0.659526 0.167181 Fe\n0.500337 0.000932 0.499109 Fe\n0.179426 0.855180 0.710269 Fe\n0.001311 0.999611 0.499934 Fe\n0.163929 0.338217 0.832641 Fe\n0.824241 0.147792 0.287355 Fe\n0.652599 0.326336 0.835340 Fe\n0.495419 0.485462 0.620912 Fe\n0.151052 0.811810 0.958183 Fe\n0.662553 0.382202 0.084356 O\n0.512924 0.520629 0.251777 O\n0.220516 0.384988 0.086207 O\n0.644312 0.791382 0.088960 O\n0.355735 0.693302 0.422778 O\n0.996233 0.489535 0.236650 O\n0.181932 0.860591 0.578296 O\n0.499738 0.972330 0.241488 O\n0.837062 0.691634 0.423803 O\n0.149466 0.808782 0.084776 O\n0.330850 0.161791 0.424371 O\n0.972258 0.973562 0.240323 O\n0.026914 0.025189 0.758319 O\n0.669408 0.834789 0.576347 O\n0.167418 0.308272 0.577393 O\n0.501735 0.027331 0.757405 O\n0.846523 0.201256 0.894708 O\n0.821599 0.142386 0.419662 O\n0.021671 0.519098 0.757362 O\n0.645701 0.308094 0.577402 O\n0.337073 0.183229 0.918372 O\n0.807380 0.634647 0.920635 O\n0.490319 0.473030 0.753872 O\n0.321761 0.637595 0.921282 O\n",
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"volume": 526.4806448180304,
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"formula_full": "Ca6 Fe12 O24",
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},
{
"id": "mp-1098122",
"created_at": "2022-09-04T14:47:32.235260Z",
"structure_string": "K1 Mg6 Nb1\n1.0\n3.254480 -5.636925 0.000000\n3.254480 5.636925 0.000000\n0.000000 0.000000 5.124155\nK Mg Nb\n1 6 1\ndirect\n0.666667 0.333333 0.000000 K\n0.698772 0.849386 0.000000 Mg\n0.150614 0.301228 0.000000 Mg\n0.150614 0.849386 0.000000 Mg\n0.013388 0.506694 0.500000 Mg\n0.493306 0.986612 0.500000 Mg\n0.493306 0.506694 0.500000 Mg\n0.000000 0.000000 0.500000 Nb\n",
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{
"id": "mp-696217",
"created_at": "2022-09-04T14:47:32.763577Z",
"structure_string": "Na4 Cr4 O14\n1.0\n-7.048963 0.000000 0.000000\n0.610833 7.089655 0.000000\n-0.079286 -2.989143 -6.704080\nNa Cr O\n4 4 14\ndirect\n0.616129 0.268179 0.338848 Na\n0.383871 0.731821 0.661152 Na\n0.844748 0.132721 0.764702 Na\n0.155252 0.867279 0.235298 Na\n0.881738 0.655768 0.815533 Cr\n0.118262 0.344232 0.184467 Cr\n0.660730 0.762882 0.240800 Cr\n0.339270 0.237118 0.759200 Cr\n0.865780 0.420211 0.643330 O\n0.134220 0.579789 0.356670 O\n0.736926 0.796111 0.764484 O\n0.263074 0.203889 0.235516 O\n0.099590 0.765674 0.846203 O\n0.900410 0.234326 0.153797 O\n0.576758 0.601465 0.334921 O\n0.423242 0.398535 0.665079 O\n0.777335 0.964983 0.413337 O\n0.222665 0.035017 0.586663 O\n0.486942 0.841329 0.152196 O\n0.513058 0.158671 0.847804 O\n0.822791 0.642984 0.048740 O\n0.177209 0.357016 0.951260 O\n",
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"formula_full": "Na4 Cr4 O14",
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{
"id": "mp-766596",
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"structure_string": "Ti8 Si16 O48\n1.0\n5.323937 0.000000 0.000000\n0.000000 8.889430 0.000000\n0.000000 0.000000 18.213172\nTi Si O\n8 16 48\ndirect\n0.617903 0.638162 0.126174 Ti\n0.117903 0.861838 0.126174 Ti\n0.117903 0.361838 0.373826 Ti\n0.617903 0.138162 0.373826 Ti\n0.382097 0.861838 0.626174 Ti\n0.882097 0.638162 0.626174 Ti\n0.382097 0.361838 0.873826 Ti\n0.882097 0.138162 0.873826 Ti\n0.693502 0.331560 0.024378 Si\n0.193502 0.168440 0.024378 Si\n0.447176 0.333220 0.224850 Si\n0.947176 0.166780 0.224850 Si\n0.447176 0.833220 0.275150 Si\n0.947176 0.666780 0.275150 Si\n0.693502 0.831560 0.475622 Si\n0.193502 0.668440 0.475622 Si\n0.806498 0.331560 0.524378 Si\n0.306498 0.168440 0.524378 Si\n0.052824 0.333220 0.724850 Si\n0.552824 0.166780 0.724850 Si\n0.052824 0.833220 0.775150 Si\n0.552824 0.666780 0.775150 Si\n0.806498 0.831560 0.975622 Si\n0.306498 0.668440 0.975622 Si\n0.926466 0.231847 0.055007 O\n0.426466 0.268153 0.055007 O\n0.811910 0.815157 0.066371 O\n0.311910 0.684843 0.066371 O\n0.726111 0.502566 0.056483 O\n0.226111 0.997434 0.056483 O\n0.431491 0.819360 0.184173 O\n0.931491 0.680640 0.184173 O\n0.990167 0.995437 0.194060 O\n0.490167 0.504563 0.194060 O\n0.680237 0.231677 0.194866 O\n0.180237 0.268323 0.194866 O\n0.180237 0.768323 0.305134 O\n0.680237 0.731677 0.305134 O\n0.990167 0.495437 0.305940 O\n0.490167 0.004563 0.305940 O\n0.431491 0.319360 0.315827 O\n0.931491 0.180640 0.315827 O\n0.726111 0.002566 0.443517 O\n0.226111 0.497434 0.443517 O\n0.811910 0.315157 0.433629 O\n0.311910 0.184843 0.433629 O\n0.426466 0.768153 0.444993 O\n0.926466 0.731847 0.444993 O\n0.073534 0.268153 0.555007 O\n0.573534 0.231847 0.555007 O\n0.688090 0.815157 0.566371 O\n0.188090 0.684843 0.566371 O\n0.773889 0.502566 0.556483 O\n0.273889 0.997434 0.556483 O\n0.068509 0.819360 0.684173 O\n0.568509 0.680640 0.684173 O\n0.509833 0.995437 0.694060 O\n0.009833 0.504563 0.694060 O\n0.319763 0.268323 0.694866 O\n0.819763 0.231677 0.694866 O\n0.319763 0.768323 0.805134 O\n0.819763 0.731677 0.805134 O\n0.509833 0.495437 0.805940 O\n0.009833 0.004563 0.805940 O\n0.068509 0.319360 0.815827 O\n0.568509 0.180640 0.815827 O\n0.773889 0.002566 0.943517 O\n0.273889 0.497434 0.943517 O\n0.688090 0.315157 0.933629 O\n0.188090 0.184843 0.933629 O\n0.073534 0.768153 0.944993 O\n0.573534 0.731847 0.944993 O\n",
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{
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"created_at": "2022-09-04T14:47:32.921672Z",
"structure_string": "Er4 Cr4 O12\n1.0\n5.267504 0.000000 0.000000\n0.000000 5.591760 0.000000\n0.000000 0.000000 7.621174\nEr Cr O\n4 4 12\ndirect\n0.020843 0.929910 0.750000 Er\n0.520843 0.570090 0.250000 Er\n0.479157 0.429910 0.750000 Er\n0.979157 0.070090 0.250000 Er\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.690475 0.304585 0.439489 O\n0.190475 0.195415 0.560511 O\n0.809525 0.804585 0.060511 O\n0.309525 0.695415 0.939489 O\n0.309525 0.695415 0.560511 O\n0.809525 0.804585 0.439489 O\n0.190475 0.195415 0.939489 O\n0.690475 0.304585 0.060511 O\n0.118661 0.455312 0.250000 O\n0.618661 0.044688 0.750000 O\n0.381339 0.955312 0.250000 O\n0.881339 0.544688 0.750000 O\n",
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{
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"structure_string": "Pr1 Co2 As2\n1.0\n-2.028641 2.028641 5.208895\n2.028641 -2.028641 5.208895\n2.028641 2.028641 -5.208895\nPr Co As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pr\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.363050 0.363050 0.000000 As\n0.636950 0.636950 0.000000 As\n",
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}