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{
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{
"id": "mp-1030015",
"created_at": "2022-09-04T14:43:16.555621Z",
"structure_string": "Mg108 W36 N144\n1.0\n0.000000 15.989142 0.000028\n27.697809 0.000000 0.000000\n0.000000 -0.000876 -9.028662\nMg W N\n108 36 144\ndirect\n0.999981 0.999960 0.754052 Mg\n0.499981 0.500040 0.254052 Mg\n0.999994 0.666648 0.861535 Mg\n0.499994 0.833352 0.361535 Mg\n0.500039 0.833353 0.828632 Mg\n0.000039 0.666647 0.328632 Mg\n0.673881 0.984051 0.885176 Mg\n0.639132 0.671082 0.885139 Mg\n0.186980 0.844899 0.885294 Mg\n0.173881 0.515949 0.385176 Mg\n0.139132 0.828918 0.385139 Mg\n0.686980 0.655101 0.385294 Mg\n0.839882 0.830419 0.585886 Mg\n0.325803 0.664867 0.586472 Mg\n0.834376 0.504704 0.586126 Mg\n0.339882 0.669581 0.085886 Mg\n0.825803 0.835133 0.086472 Mg\n0.334375 0.995296 0.086126 Mg\n0.802759 0.951660 0.565840 Mg\n0.526101 0.622844 0.565433 Mg\n0.171055 0.925546 0.565515 Mg\n0.302759 0.548340 0.065840 Mg\n0.026101 0.877156 0.065433 Mg\n0.671055 0.574454 0.065515 Mg\n0.854380 0.929180 0.895684 Mg\n0.466585 0.608231 0.895339 Mg\n0.178977 0.962579 0.895526 Mg\n0.354380 0.570820 0.395684 Mg\n0.966585 0.891769 0.395339 Mg\n0.678977 0.537421 0.395526 Mg\n0.009450 0.776304 0.692273 Mg\n0.159784 0.607099 0.692383 Mg\n0.830775 0.616556 0.692366 Mg\n0.509450 0.723696 0.192273 Mg\n0.659784 0.892901 0.192383 Mg\n0.330775 0.883444 0.192366 Mg\n0.526514 0.944636 0.670970 Mg\n0.653706 0.764438 0.670948 Mg\n0.319761 0.790986 0.670910 Mg\n0.026514 0.555364 0.170970 Mg\n0.153706 0.735562 0.170948 Mg\n0.819761 0.709014 0.170910 Mg\n0.659422 0.778874 0.981505 Mg\n0.338591 0.780889 0.981474 Mg\n0.502001 0.940281 0.981512 Mg\n0.159422 0.721126 0.481505 Mg\n0.838591 0.719111 0.481474 Mg\n0.002001 0.559719 0.481512 Mg\n0.995615 0.778456 0.991604 Mg\n0.169955 0.612941 0.991762 Mg\n0.834455 0.608552 0.991698 Mg\n0.495615 0.721544 0.491604 Mg\n0.669955 0.887059 0.491762 Mg\n0.334455 0.891448 0.491698 Mg\n0.499981 0.499960 0.754052 Mg\n0.999981 0.000040 0.254052 Mg\n0.499994 0.166648 0.861535 Mg\n0.999994 0.333352 0.361535 Mg\n0.000039 0.333352 0.828632 Mg\n0.500039 0.166648 0.328632 Mg\n0.173881 0.484051 0.885176 Mg\n0.139132 0.171082 0.885139 Mg\n0.686980 0.344899 0.885294 Mg\n0.673881 0.015949 0.385176 Mg\n0.639132 0.328918 0.385139 Mg\n0.186980 0.155101 0.385294 Mg\n0.339882 0.330419 0.585886 Mg\n0.825803 0.164867 0.586472 Mg\n0.334375 0.004704 0.586126 Mg\n0.839882 0.169581 0.085886 Mg\n0.325803 0.335133 0.086472 Mg\n0.834376 0.495296 0.086126 Mg\n0.302759 0.451660 0.565840 Mg\n0.026101 0.122844 0.565433 Mg\n0.671055 0.425546 0.565515 Mg\n0.802759 0.048340 0.065840 Mg\n0.526101 0.377156 0.065433 Mg\n0.171055 0.074454 0.065515 Mg\n0.354380 0.429180 0.895684 Mg\n0.966585 0.108231 0.895339 Mg\n0.678977 0.462579 0.895526 Mg\n0.854380 0.070820 0.395684 Mg\n0.466585 0.391769 0.395339 Mg\n0.178977 0.037421 0.395526 Mg\n0.509450 0.276304 0.692273 Mg\n0.659784 0.107099 0.692383 Mg\n0.330775 0.116556 0.692366 Mg\n0.009450 0.223696 0.192273 Mg\n0.159784 0.392901 0.192383 Mg\n0.830775 0.383444 0.192366 Mg\n0.026514 0.444636 0.670970 Mg\n0.153706 0.264438 0.670948 Mg\n0.819761 0.290986 0.670910 Mg\n0.526514 0.055364 0.170970 Mg\n0.653706 0.235562 0.170948 Mg\n0.319761 0.209014 0.170910 Mg\n0.159422 0.278874 0.981505 Mg\n0.838591 0.280889 0.981474 Mg\n0.002001 0.440281 0.981512 Mg\n0.659422 0.221126 0.481505 Mg\n0.338591 0.219111 0.481474 Mg\n0.502001 0.059719 0.481512 Mg\n0.495615 0.278456 0.991604 Mg\n0.669955 0.112941 0.991762 Mg\n0.334455 0.108552 0.991698 Mg\n0.995615 0.221544 0.491604 Mg\n0.169955 0.387059 0.491762 Mg\n0.834455 0.391448 0.491698 Mg\n0.013670 0.887977 0.703074 W\n0.325205 0.549120 0.703267 W\n0.661119 0.562813 0.703252 W\n0.513670 0.612023 0.203074 W\n0.825205 0.950880 0.203267 W\n0.161119 0.937187 0.203252 W\n0.177912 0.717075 0.841041 W\n0.986661 0.552499 0.841048 W\n0.835440 0.730420 0.841027 W\n0.677912 0.782925 0.341041 W\n0.486661 0.947501 0.341048 W\n0.335440 0.769580 0.341027 W\n0.676861 0.880530 0.837683 W\n0.482362 0.721362 0.837444 W\n0.340780 0.898149 0.837579 W\n0.176861 0.619470 0.337683 W\n0.982362 0.778638 0.337444 W\n0.840780 0.601851 0.337579 W\n0.513670 0.387977 0.703074 W\n0.825205 0.049120 0.703267 W\n0.161119 0.062813 0.703252 W\n0.013670 0.112023 0.203074 W\n0.325205 0.450880 0.203267 W\n0.661119 0.437187 0.203252 W\n0.677912 0.217075 0.841041 W\n0.486661 0.052499 0.841048 W\n0.335440 0.230420 0.841027 W\n0.177912 0.282925 0.341041 W\n0.986661 0.447501 0.341048 W\n0.835440 0.269580 0.341027 W\n0.176861 0.380530 0.837683 W\n0.982362 0.221362 0.837444 W\n0.840780 0.398149 0.837579 W\n0.676861 0.119470 0.337683 W\n0.482362 0.278638 0.337444 W\n0.340780 0.101851 0.337579 W\n0.067710 0.940646 0.787979 N\n0.877137 0.995724 0.788052 N\n0.555182 0.563415 0.788534 N\n0.567710 0.559354 0.287979 N\n0.377137 0.504276 0.288052 N\n0.055182 0.936585 0.288534 N\n0.785798 0.865641 0.881275 N\n0.405527 0.674310 0.880653 N\n0.308611 0.960062 0.880944 N\n0.285798 0.634359 0.381275 N\n0.905527 0.825690 0.380653 N\n0.808611 0.539938 0.380944 N\n0.077136 0.872488 0.538354 N\n0.270244 0.525166 0.538499 N\n0.652517 0.602295 0.538533 N\n0.577136 0.627512 0.038354 N\n0.770244 0.974834 0.038499 N\n0.152517 0.897705 0.038533 N\n0.877300 0.760220 0.668208 N\n0.201693 0.681226 0.668295 N\n0.921004 0.558537 0.668252 N\n0.377300 0.739780 0.168208 N\n0.701693 0.818774 0.168295 N\n0.421004 0.941463 0.168252 N\n0.060295 0.729565 0.860010 N\n0.064243 0.605043 0.860134 N\n0.875457 0.665361 0.860091 N\n0.560295 0.770435 0.360010 N\n0.564243 0.894957 0.360134 N\n0.375457 0.834639 0.360091 N\n0.674735 0.928054 0.680359 N\n0.554776 0.698696 0.680185 N\n0.270611 0.873284 0.680250 N\n0.174735 0.571946 0.180359 N\n0.054776 0.801304 0.180185 N\n0.770611 0.626716 0.180250 N\n0.865650 0.764428 0.012704 N\n0.213832 0.684956 0.012708 N\n0.920529 0.550593 0.012708 N\n0.365650 0.735572 0.512704 N\n0.713832 0.815044 0.512708 N\n0.420529 0.949407 0.512708 N\n0.231313 0.776302 0.836905 N\n0.548799 0.996184 0.836908 N\n0.719880 0.727525 0.836931 N\n0.731313 0.723698 0.336905 N\n0.048799 0.503816 0.336908 N\n0.219880 0.772475 0.336931 N\n0.020040 0.837078 0.846546 N\n0.245662 0.571404 0.846665 N\n0.734351 0.591456 0.846585 N\n0.520040 0.662922 0.346546 N\n0.745662 0.928596 0.346665 N\n0.234351 0.908544 0.346585 N\n0.622101 0.913564 0.991149 N\n0.559258 0.732185 0.991020 N\n0.318551 0.854284 0.991124 N\n0.122101 0.586436 0.491149 N\n0.059258 0.767815 0.491020 N\n0.818551 0.645716 0.491124 N\n0.903873 0.901563 0.624171 N\n0.400581 0.597207 0.624528 N\n0.695613 0.501132 0.624311 N\n0.403873 0.598437 0.124171 N\n0.900581 0.902793 0.124528 N\n0.195613 0.998868 0.124311 N\n0.620401 0.821454 0.801729 N\n0.421980 0.779137 0.801667 N\n0.457648 0.899467 0.801762 N\n0.120401 0.678546 0.301729 N\n0.921980 0.720863 0.301667 N\n0.957648 0.600533 0.301762 N\n0.567710 0.440646 0.787979 N\n0.377137 0.495724 0.788052 N\n0.055182 0.063415 0.788534 N\n0.067710 0.059354 0.287979 N\n0.877137 0.004276 0.288052 N\n0.555182 0.436585 0.288534 N\n0.285798 0.365641 0.881275 N\n0.905527 0.174310 0.880653 N\n0.808611 0.460062 0.880944 N\n0.785798 0.134359 0.381275 N\n0.405527 0.325690 0.380653 N\n0.308611 0.039938 0.380944 N\n0.577136 0.372488 0.538354 N\n0.770244 0.025166 0.538499 N\n0.152517 0.102295 0.538533 N\n0.077136 0.127512 0.038354 N\n0.270244 0.474834 0.038499 N\n0.652517 0.397705 0.038533 N\n0.377300 0.260220 0.668208 N\n0.701693 0.181226 0.668295 N\n0.421004 0.058537 0.668252 N\n0.877300 0.239780 0.168208 N\n0.201693 0.318774 0.168295 N\n0.921004 0.441463 0.168252 N\n0.560295 0.229565 0.860010 N\n0.564243 0.105043 0.860134 N\n0.375457 0.165361 0.860091 N\n0.060295 0.270435 0.360010 N\n0.064243 0.394957 0.360134 N\n0.875457 0.334639 0.360091 N\n0.174735 0.428054 0.680359 N\n0.054776 0.198696 0.680185 N\n0.770611 0.373284 0.680250 N\n0.674735 0.071946 0.180359 N\n0.554776 0.301304 0.180185 N\n0.270611 0.126716 0.180250 N\n0.365650 0.264428 0.012704 N\n0.713832 0.184956 0.012708 N\n0.420529 0.050593 0.012708 N\n0.865650 0.235572 0.512704 N\n0.213832 0.315044 0.512708 N\n0.920529 0.449407 0.512708 N\n0.731313 0.276302 0.836905 N\n0.048799 0.496184 0.836908 N\n0.219880 0.227525 0.836931 N\n0.231313 0.223698 0.336905 N\n0.548799 0.003816 0.336908 N\n0.719880 0.272475 0.336931 N\n0.520040 0.337078 0.846546 N\n0.745662 0.071404 0.846665 N\n0.234351 0.091456 0.846585 N\n0.020040 0.162922 0.346546 N\n0.245662 0.428596 0.346665 N\n0.734351 0.408544 0.346585 N\n0.122101 0.413564 0.991149 N\n0.059258 0.232185 0.991020 N\n0.818551 0.354284 0.991124 N\n0.622101 0.086436 0.491149 N\n0.559258 0.267815 0.491020 N\n0.318551 0.145716 0.491124 N\n0.403873 0.401563 0.624171 N\n0.900581 0.097207 0.624528 N\n0.195613 0.001132 0.624311 N\n0.903873 0.098437 0.124171 N\n0.400581 0.402793 0.124528 N\n0.695613 0.498868 0.124311 N\n0.120401 0.321454 0.801729 N\n0.921980 0.279137 0.801667 N\n0.957648 0.399467 0.801762 N\n0.620401 0.178546 0.301729 N\n0.421980 0.220863 0.301667 N\n0.457648 0.100533 0.301762 N\n",
"nsites": 288,
"nelements": 3,
"elements": [
"Mg",
"W",
"N"
],
"chemical_system": "Mg-N-W",
"density": 4.676264871407982,
"density_atomic": 0.07202752921402472,
"volume": 3998.4711837640343,
"volume_molar": 8.36088760188571,
"formula_full": "Mg108 W36 N144",
"formula_reduced": "Mg3WN4",
"formula_anonymous": "AB3C4",
"energy": -2083.02990552,
"energy_per_atom": -7.2327427275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2031.04590552,
"band_gap": 3.7059,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0042511,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.884000Z",
"spacegroup": 159
},
{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
"structure_string": "Cu64 Se48 O160\n1.0\n0.000000 -13.682806 0.000000\n-16.213840 0.000000 0.193928\n0.061104 0.000000 -18.018627\nCu Se O\n64 48 160\ndirect\n0.706234 0.253699 0.875100 Cu\n0.206234 0.246301 0.124900 Cu\n0.293766 0.746301 0.124900 Cu\n0.793766 0.753699 0.875100 Cu\n0.915727 0.256600 0.871345 Cu\n0.415727 0.243400 0.128655 Cu\n0.084273 0.743400 0.128655 Cu\n0.584273 0.756600 0.871345 Cu\n0.142086 0.253644 0.885520 Cu\n0.642086 0.246356 0.114480 Cu\n0.857914 0.746356 0.114480 Cu\n0.357914 0.753644 0.885520 Cu\n0.479705 0.259223 0.865551 Cu\n0.979705 0.240777 0.134449 Cu\n0.520295 0.740777 0.134449 Cu\n0.020295 0.759223 0.865551 Cu\n0.660410 0.259810 0.624913 Cu\n0.160410 0.240190 0.375087 Cu\n0.339590 0.740190 0.375087 Cu\n0.839590 0.759810 0.624913 Cu\n0.000411 0.262296 0.612302 Cu\n0.500411 0.237704 0.387698 Cu\n0.999589 0.737704 0.387698 Cu\n0.499589 0.762296 0.612302 Cu\n0.230535 0.251595 0.628471 Cu\n0.730535 0.248405 0.371529 Cu\n0.769465 0.748405 0.371529 Cu\n0.269465 0.751595 0.628471 Cu\n0.437373 0.255315 0.621689 Cu\n0.937373 0.244685 0.378311 Cu\n0.562627 0.744685 0.378311 Cu\n0.062627 0.755315 0.621689 Cu\n0.821288 0.433721 0.886761 Cu\n0.321288 0.066279 0.113239 Cu\n0.178712 0.566279 0.113239 Cu\n0.678712 0.933721 0.886761 Cu\n0.341840 0.345935 0.771904 Cu\n0.841840 0.154065 0.228096 Cu\n0.658160 0.654065 0.228096 Cu\n0.158160 0.845935 0.771904 Cu\n0.329673 0.429999 0.616185 Cu\n0.829673 0.070001 0.383815 Cu\n0.670327 0.570001 0.383815 Cu\n0.170327 0.929999 0.616185 Cu\n0.855240 0.348073 0.515041 Cu\n0.355240 0.151927 0.484959 Cu\n0.144760 0.651927 0.484959 Cu\n0.644760 0.848073 0.515041 Cu\n0.829390 0.426861 0.361995 Cu\n0.329390 0.073139 0.638005 Cu\n0.170610 0.573139 0.638005 Cu\n0.670610 0.926861 0.361995 Cu\n0.299620 0.322465 0.277065 Cu\n0.799620 0.177535 0.722935 Cu\n0.700380 0.677535 0.722935 Cu\n0.200380 0.822465 0.277065 Cu\n0.328792 0.424901 0.144994 Cu\n0.828792 0.075099 0.855006 Cu\n0.671208 0.575099 0.855006 Cu\n0.171208 0.924901 0.144994 Cu\n0.787694 0.333934 0.022567 Cu\n0.287694 0.166066 0.977433 Cu\n0.212306 0.666066 0.977433 Cu\n0.712306 0.833934 0.022567 Cu\n0.594467 0.418591 0.942731 Se\n0.094467 0.081409 0.057269 Se\n0.405533 0.581409 0.057269 Se\n0.905533 0.918591 0.942731 Se\n0.012710 0.387813 0.990505 Se\n0.512710 0.112187 0.009495 Se\n0.987290 0.612187 0.009495 Se\n0.487290 0.887813 0.990505 Se\n0.297072 0.381427 0.953379 Se\n0.797072 0.118573 0.046621 Se\n0.702928 0.618573 0.046621 Se\n0.202928 0.881427 0.953379 Se\n0.540730 0.419178 0.699223 Se\n0.040730 0.080822 0.300777 Se\n0.459270 0.580822 0.300777 Se\n0.959270 0.919178 0.699223 Se\n0.817093 0.388822 0.693503 Se\n0.317093 0.111178 0.306497 Se\n0.182907 0.611178 0.306497 Se\n0.682907 0.888822 0.693503 Se\n0.120696 0.397688 0.728676 Se\n0.620696 0.102312 0.271324 Se\n0.879304 0.602312 0.271324 Se\n0.379304 0.897688 0.728676 Se\n0.629898 0.393040 0.475855 Se\n0.129898 0.106960 0.524145 Se\n0.370102 0.606960 0.524145 Se\n0.870102 0.893040 0.475855 Se\n0.045953 0.417622 0.427392 Se\n0.545953 0.082378 0.572608 Se\n0.954047 0.582378 0.572608 Se\n0.454047 0.917622 0.427392 Se\n0.342768 0.366995 0.450939 Se\n0.842768 0.133005 0.549061 Se\n0.657232 0.633005 0.549061 Se\n0.157232 0.866995 0.450939 Se\n0.524914 0.372757 0.242905 Se\n0.024914 0.127243 0.757095 Se\n0.475086 0.627243 0.757095 Se\n0.975086 0.872757 0.242905 Se\n0.819912 0.370402 0.198330 Se\n0.319912 0.129598 0.801670 Se\n0.180088 0.629598 0.801670 Se\n0.680088 0.870402 0.198330 Se\n0.101242 0.407813 0.202906 Se\n0.601242 0.092187 0.797094 Se\n0.898758 0.592187 0.797094 Se\n0.398758 0.907813 0.202906 Se\n0.807592 0.320937 0.916849 O\n0.307592 0.179063 0.083151 O\n0.192408 0.679063 0.083151 O\n0.692408 0.820937 0.916849 O\n0.334272 0.323587 0.665098 O\n0.834272 0.176413 0.334902 O\n0.665728 0.676413 0.334902 O\n0.165728 0.823587 0.665098 O\n0.835758 0.320441 0.410240 O\n0.335758 0.179559 0.589760 O\n0.164242 0.679559 0.589760 O\n0.664242 0.820441 0.410240 O\n0.311718 0.310090 0.171105 O\n0.811718 0.189910 0.828895 O\n0.688282 0.689909 0.828895 O\n0.188282 0.810091 0.171105 O\n0.670513 0.413637 0.016270 O\n0.170513 0.086363 0.983730 O\n0.329487 0.586363 0.983730 O\n0.829487 0.913637 0.016270 O\n0.590304 0.312553 0.917137 O\n0.090304 0.187447 0.082863 O\n0.409696 0.687447 0.082863 O\n0.909696 0.812553 0.917137 O\n0.674237 0.453004 0.872254 O\n0.174237 0.046996 0.127746 O\n0.325763 0.546996 0.127746 O\n0.825763 0.953004 0.872254 O\n0.023304 0.309389 0.920951 O\n0.523304 0.190611 0.079049 O\n0.976696 0.690611 0.079049 O\n0.476696 0.809389 0.920951 O\n0.943821 0.456630 0.942043 O\n0.443821 0.043370 0.057957 O\n0.056179 0.543370 0.057957 O\n0.556179 0.956630 0.942043 O\n0.929258 0.342708 0.050297 O\n0.429258 0.157292 0.949703 O\n0.070742 0.657292 0.949703 O\n0.570742 0.842708 0.050297 O\n0.222026 0.294746 0.970018 O\n0.722026 0.205254 0.029982 O\n0.777974 0.705254 0.029982 O\n0.277974 0.794746 0.970018 O\n0.370897 0.382642 0.028209 O\n0.870897 0.117358 0.971791 O\n0.629103 0.617358 0.971791 O\n0.129103 0.882642 0.028209 O\n0.374078 0.342524 0.882086 O\n0.874078 0.157476 0.117914 O\n0.625922 0.657476 0.117914 O\n0.125922 0.842524 0.882086 O\n0.453894 0.477116 0.654903 O\n0.953894 0.022884 0.345097 O\n0.546106 0.522884 0.345097 O\n0.046106 0.977116 0.654903 O\n0.544558 0.332789 0.635807 O\n0.044558 0.167211 0.364193 O\n0.455442 0.667211 0.364193 O\n0.955442 0.832789 0.635807 O\n0.481243 0.375933 0.771777 O\n0.981243 0.124067 0.228223 O\n0.518757 0.624067 0.228223 O\n0.018757 0.875933 0.771777 O\n0.735878 0.306799 0.709065 O\n0.235878 0.193201 0.290935 O\n0.264122 0.693201 0.290935 O\n0.764122 0.806799 0.709065 O\n0.884465 0.388833 0.771850 O\n0.384465 0.111167 0.228150 O\n0.115535 0.611167 0.228150 O\n0.615535 0.888833 0.771850 O\n0.895956 0.347138 0.623913 O\n0.395956 0.152862 0.376087 O\n0.104044 0.652862 0.376087 O\n0.604044 0.847138 0.623913 O\n0.199659 0.353963 0.792489 O\n0.699659 0.146037 0.207511 O\n0.800341 0.646037 0.207511 O\n0.300341 0.853963 0.792489 O\n0.114261 0.315814 0.662876 O\n0.614261 0.184186 0.337124 O\n0.885739 0.684186 0.337124 O\n0.385739 0.815814 0.662876 O\n0.199978 0.464986 0.685173 O\n0.699978 0.035014 0.314827 O\n0.800022 0.535014 0.314827 O\n0.300022 0.964986 0.685173 O\n0.713043 0.353144 0.538250 O\n0.213043 0.146856 0.461750 O\n0.286957 0.646856 0.461750 O\n0.786957 0.853144 0.538250 O\n0.618927 0.310094 0.412146 O\n0.118927 0.189906 0.587854 O\n0.381073 0.689906 0.587854 O\n0.881073 0.810094 0.412146 O\n0.704658 0.460688 0.428041 O\n0.204658 0.039312 0.571959 O\n0.295342 0.539312 0.571959 O\n0.795342 0.960688 0.428041 O\n0.970274 0.447078 0.356318 O\n0.470274 0.052922 0.643682 O\n0.029726 0.552922 0.643682 O\n0.529726 0.947078 0.356318 O\n0.051221 0.308466 0.411257 O\n0.551221 0.191534 0.588743 O\n0.948779 0.691534 0.588743 O\n0.448779 0.808466 0.411257 O\n0.972810 0.414443 0.504334 O\n0.472810 0.085557 0.495666 O\n0.027190 0.585557 0.495666 O\n0.527190 0.914443 0.504334 O\n0.269137 0.366926 0.527179 O\n0.769137 0.133074 0.472821 O\n0.730863 0.633074 0.472821 O\n0.230863 0.866926 0.527179 O\n0.422983 0.286479 0.470517 O\n0.922983 0.213521 0.529483 O\n0.577017 0.713521 0.529483 O\n0.077017 0.786479 0.470517 O\n0.265012 0.322212 0.384311 O\n0.765012 0.177788 0.615689 O\n0.734988 0.677788 0.615689 O\n0.234988 0.822212 0.384311 O\n0.453432 0.442378 0.197824 O\n0.953432 0.057622 0.802176 O\n0.546568 0.557622 0.802176 O\n0.046568 0.942378 0.197824 O\n0.532878 0.292751 0.174704 O\n0.032878 0.207249 0.825296 O\n0.467122 0.707249 0.825296 O\n0.967122 0.792751 0.174704 O\n0.441511 0.326114 0.302377 O\n0.941511 0.173886 0.697623 O\n0.558489 0.673886 0.697623 O\n0.058489 0.826114 0.302377 O\n0.744964 0.328470 0.127738 O\n0.244964 0.171530 0.872262 O\n0.255036 0.671530 0.872262 O\n0.755036 0.828470 0.127738 O\n0.747871 0.362344 0.274241 O\n0.247871 0.137656 0.725759 O\n0.252129 0.637656 0.725759 O\n0.752129 0.862344 0.274241 O\n0.902250 0.290496 0.213882 O\n0.402250 0.209504 0.786118 O\n0.097750 0.709504 0.786118 O\n0.597750 0.790496 0.213882 O\n0.181748 0.447542 0.136083 O\n0.681748 0.052458 0.863917 O\n0.818252 0.552458 0.863917 O\n0.318252 0.947542 0.136083 O\n0.176339 0.394995 0.276038 O\n0.676339 0.105005 0.723962 O\n0.823661 0.605005 0.723962 O\n0.323661 0.894995 0.276038 O\n0.097046 0.306487 0.165153 O\n0.597046 0.193513 0.834847 O\n0.902954 0.693513 0.834847 O\n0.402954 0.806487 0.165153 O\n",
"nsites": 272,
"nelements": 3,
"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
"volume": 3997.2851673964697,
"volume_molar": 8.85007865291239,
"formula_full": "Cu64 Se48 O160",
"formula_reduced": "Cu4Se3O10",
"formula_anonymous": "A3B4C10",
"energy": -1513.3022028500002,
"energy_per_atom": -5.5636110398897065,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.539000Z",
"spacegroup": 14
},
{
"id": "mp-652856",
"created_at": "2022-09-04T14:42:37.599621Z",
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"nsites": 176,
"nelements": 4,
"elements": [
"Tl",
"Zn",
"C",
"N"
],
"chemical_system": "C-N-Tl-Zn",
"density": 3.8455778330709647,
"density_atomic": 0.044054792196323425,
"volume": 3995.025086389762,
"volume_molar": 13.66966102839222,
"formula_full": "Tl32 Zn16 C64 N64",
"formula_reduced": "Tl2Zn(CN)4",
"formula_anonymous": "AB2C4D4",
"energy": -1198.79832987,
"energy_per_atom": -6.811354146988637,
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"energy_uncorrected": -1175.69432987,
"band_gap": 4.7266,
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"total_magnetization": 0.0034957,
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"updated_at": "2021-11-28T01:36:00.798000Z",
"spacegroup": 219
},
{
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C\n0.139476 0.006218 0.578087 C\n0.133258 0.993782 0.921913 C\n0.156155 0.066499 0.386517 C\n0.089656 0.933501 0.113483 C\n0.843845 0.933501 0.613483 C\n0.910344 0.066499 0.886517 C\n0.240605 0.921556 0.488732 C\n0.319050 0.078444 0.011268 C\n0.759395 0.078444 0.511268 C\n0.680950 0.921556 0.988732 C\n0.143506 0.615427 0.463163 C\n0.528078 0.384573 0.036837 C\n0.856494 0.384573 0.536837 C\n0.471922 0.615427 0.963163 C\n0.406486 0.892815 0.436015 C\n0.513672 0.107185 0.063985 C\n0.593514 0.107185 0.563985 C\n0.486328 0.892815 0.936015 C\n0.697085 0.258525 0.358523 C\n0.438559 0.741475 0.141477 C\n0.302915 0.741475 0.641477 C\n0.561441 0.258525 0.858523 C\n0.509901 0.389876 0.328699 C\n0.120025 0.610124 0.171301 C\n0.490099 0.610124 0.671301 C\n0.879975 0.389876 0.828699 C\n0.743914 0.325142 0.295827 C\n0.418772 0.674858 0.204173 C\n0.256086 0.674858 0.704173 C\n0.581228 0.325142 0.795827 C\n0.703405 0.726814 0.279238 C\n0.976590 0.273186 0.220762 C\n0.296595 0.273186 0.720762 C\n0.023410 0.726814 0.779238 C\n0.990047 0.000806 0.301414 C\n0.989241 0.999194 0.198586 C\n0.009953 0.999194 0.698586 C\n0.010759 0.000806 0.801414 C\n0.722949 0.806880 0.341589 C\n0.916069 0.193120 0.158411 C\n0.277051 0.193120 0.658411 C\n0.083931 0.806880 0.841589 C\n0.080828 0.715394 0.259850 C\n0.365434 0.284606 0.240150 C\n0.919172 0.284606 0.740150 C\n0.634566 0.715394 0.759850 C\n0.171865 0.561333 0.306485 C\n0.610533 0.438667 0.193515 C\n0.828135 0.438667 0.693515 C\n0.389467 0.561333 0.806485 C\n0.303168 0.896706 0.307010 C\n0.406462 0.103294 0.192990 C\n0.696832 0.103294 0.692990 C\n0.593538 0.896706 0.807010 C\n0.582914 0.544951 0.410357 C\n0.037963 0.455049 0.089643 C\n0.417086 0.455049 0.589643 C\n0.962037 0.544951 0.910357 C\n0.936400 0.702078 0.418203 N\n0.234322 0.297922 0.081797 N\n0.063600 0.297922 0.581797 N\n0.765678 0.702078 0.918203 N\n0.060294 0.832875 0.432544 N\n0.227419 0.167125 0.067456 N\n0.939706 0.167125 0.567456 N\n0.772581 0.832875 0.932544 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"elements": [
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"formula_full": "Si24 Bi4 H216 C72 N16 Cl4",
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"updated_at": "2021-11-28T01:36:38.550000Z",
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{
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"created_at": "2022-09-04T14:44:13.400949Z",
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"nsites": 142,
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"elements": [
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],
"chemical_system": "Hg-Sr",
"density": 10.647532940173255,
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"volume": 3984.1211232308824,
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"formula_full": "Sr26 Hg116",
"formula_reduced": "Sr13Hg58",
"formula_anonymous": "A13B58",
"energy": -120.05681049,
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"updated_at": "2021-11-28T01:36:28.247000Z",
"spacegroup": 194
},
{
"id": "mp-1245014",
"created_at": "2022-09-04T14:48:14.320871Z",
"structure_string": "Sb50 N50\n1.0\n15.491304 0.540617 -0.534947\n0.589271 15.650236 -0.572033\n-0.579242 -0.517882 16.491807\nSb N\n50 50\ndirect\n0.152051 0.334702 0.861532 Sb\n0.624761 0.359327 0.272843 Sb\n0.827027 0.481706 0.370360 Sb\n0.109821 0.370623 0.174581 Sb\n0.173273 0.949688 0.500113 Sb\n0.184224 0.595636 0.715780 Sb\n0.329062 0.641248 0.414311 Sb\n0.498856 0.426910 0.585861 Sb\n0.904843 0.027435 0.439309 Sb\n0.066329 0.118157 0.438499 Sb\n0.340898 0.364028 0.297800 Sb\n0.966947 0.475368 0.106352 Sb\n0.534635 0.382268 0.057263 Sb\n0.849451 0.805090 0.535821 Sb\n0.510569 0.692897 0.404653 Sb\n0.048904 0.066135 0.600310 Sb\n0.703016 0.502789 0.220831 Sb\n0.149924 0.335434 0.643041 Sb\n0.220766 0.178025 0.709446 Sb\n0.296102 0.436828 0.710744 Sb\n0.697950 0.907749 0.644191 Sb\n0.131169 0.557972 0.121415 Sb\n0.154700 0.448040 0.334691 Sb\n0.212124 0.662928 0.559758 Sb\n0.867636 0.474096 0.621441 Sb\n0.714569 0.183307 0.568255 Sb\n0.600843 0.727325 0.596038 Sb\n0.784528 0.715420 0.664166 Sb\n0.839882 0.304230 0.311121 Sb\n0.046502 0.706477 0.463984 Sb\n0.818755 0.050728 0.639715 Sb\n0.327901 0.549827 0.247479 Sb\n0.774861 0.174031 0.415060 Sb\n0.194943 0.964289 0.311510 Sb\n0.465926 0.241117 0.212816 Sb\n0.349279 0.417920 0.909908 Sb\n0.761844 0.708756 0.400823 Sb\n0.033728 0.505188 0.749146 Sb\n0.056380 0.607408 0.307860 Sb\n0.316183 0.437592 0.494884 Sb\n0.289799 0.320198 0.069285 Sb\n0.535167 0.594273 0.166160 Sb\n0.023883 0.281530 0.345649 Sb\n0.701237 0.583714 0.505823 Sb\n0.882956 0.575211 0.233867 Sb\n0.043349 0.465011 0.512785 Sb\n0.318474 0.771072 0.274175 Sb\n0.678844 0.872634 0.453124 Sb\n0.505281 0.498195 0.360793 Sb\n0.058727 0.866907 0.386337 Sb\n0.369232 0.704226 0.008173 N\n0.474167 0.035428 0.546964 N\n0.461266 0.535883 0.243743 N\n0.073472 0.390587 0.407078 N\n0.284057 0.952986 0.004981 N\n0.941145 0.759252 0.121917 N\n0.369247 0.905095 0.744451 N\n0.535184 0.060651 0.063592 N\n0.337746 0.675881 0.950859 N\n0.134456 0.977232 0.838008 N\n0.951294 0.053028 0.181153 N\n0.579415 0.549435 0.705109 N\n0.127380 0.130601 0.064786 N\n0.405988 0.036898 0.564350 N\n0.300943 0.899593 0.278657 N\n0.937343 0.050437 0.246200 N\n0.259415 0.892688 0.023188 N\n0.671762 0.773644 0.033500 N\n0.922665 0.030001 0.565059 N\n0.849130 0.369844 0.895396 N\n0.792025 0.587917 0.603585 N\n0.551087 0.240431 0.889907 N\n0.496681 0.289857 0.867892 N\n0.373181 0.899641 0.811466 N\n0.917482 0.449237 0.509654 N\n0.739206 0.038967 0.158470 N\n0.207084 0.222126 0.822211 N\n0.543443 0.329215 0.172914 N\n0.500850 0.043211 0.003828 N\n0.719805 0.751571 0.082221 N\n0.529785 0.551105 0.643934 N\n0.611303 0.847911 0.552467 N\n0.519708 0.119845 0.737726 N\n0.123527 0.067724 0.091342 N\n0.972552 0.816379 0.151369 N\n0.626097 0.552898 0.763065 N\n0.096843 0.380476 0.751109 N\n0.440168 0.758930 0.324450 N\n0.451899 0.118003 0.755449 N\n0.720207 0.971731 0.157335 N\n0.341837 0.297285 0.183004 N\n0.370339 0.437626 0.613185 N\n0.140851 0.633027 0.225906 N\n0.391908 0.371173 0.022682 N\n0.540389 0.507427 0.073326 N\n0.258801 0.560888 0.480185 N\n0.837670 0.362445 0.828109 N\n0.444254 0.458305 0.472829 N\n0.081291 0.027825 0.847722 N\n0.442360 0.342196 0.840076 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Sb",
"N"
],
"chemical_system": "N-Sb",
"density": 2.8294156611700845,
"density_atomic": 0.025100616551780485,
"volume": 3983.9658836151816,
"volume_molar": 23.9920033341684,
"formula_full": "Sb50 N50",
"formula_reduced": "SbN",
"formula_anonymous": "AB",
"energy": -598.93951181,
"energy_per_atom": -5.9893951181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.88951181,
"band_gap": 0.0972999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0292993,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.838000Z",
"spacegroup": 1
},
{
"id": "mp-680394",
"created_at": "2022-09-04T14:39:29.143781Z",
"structure_string": "Ca24 Al8 Cd136\n1.0\n11.199472 -11.208200 0.000000\n11.199472 11.208200 0.000000\n-0.017464 0.000000 15.844609\nCa Al Cd\n24 8 136\ndirect\n0.198836 0.497885 0.310660 Ca\n0.801021 0.501172 0.313979 Ca\n0.501112 0.689599 0.201713 Ca\n0.689599 0.201713 0.501112 Ca\n0.803569 0.502102 0.690603 Ca\n0.502102 0.690603 0.803569 Ca\n0.187703 0.298805 0.998701 Ca\n0.699168 0.001072 0.190219 Ca\n0.998701 0.187703 0.298805 Ca\n0.298805 0.998701 0.187703 Ca\n0.310660 0.198836 0.497885 Ca\n0.698995 0.002394 0.811665 Ca\n0.809270 0.304688 0.000800 Ca\n0.190219 0.699168 0.001072 Ca\n0.304688 0.000800 0.809270 Ca\n0.002394 0.811665 0.698995 Ca\n0.690603 0.803569 0.502102 Ca\n0.313979 0.801021 0.501172 Ca\n0.000800 0.809270 0.304688 Ca\n0.001072 0.190219 0.699168 Ca\n0.497885 0.310660 0.198836 Ca\n0.501172 0.313979 0.801021 Ca\n0.201713 0.501112 0.689599 Ca\n0.811665 0.698995 0.002394 Ca\n0.068124 0.075357 0.947594 Al\n0.075357 0.947594 0.068124 Al\n0.582144 0.432992 0.494294 Al\n0.424765 0.424765 0.424765 Al\n0.432992 0.494294 0.582144 Al\n0.494294 0.582144 0.432992 Al\n0.947594 0.068124 0.075357 Al\n0.945566 0.945566 0.945566 Al\n0.001724 0.772796 0.909661 Cd\n0.697878 0.386838 0.837564 Cd\n0.831203 0.169154 0.168629 Cd\n0.999282 0.405515 0.342812 Cd\n0.169154 0.168629 0.831203 Cd\n0.697043 0.616982 0.164134 Cd\n0.300141 0.385183 0.152627 Cd\n0.656278 0.660261 0.345602 Cd\n0.504916 0.720336 0.588411 Cd\n0.387889 0.160689 0.694779 Cd\n0.501970 0.904398 0.158073 Cd\n0.597557 0.657870 0.002603 Cd\n0.094072 0.156294 0.499367 Cd\n0.345602 0.656278 0.660261 Cd\n0.694779 0.387889 0.160689 Cd\n0.500561 0.997925 0.315915 Cd\n0.595610 0.344845 0.999111 Cd\n0.236570 0.905614 0.998823 Cd\n0.500840 0.263085 0.404350 Cd\n0.905614 0.998823 0.236570 Cd\n0.405515 0.342812 0.999282 Cd\n0.500589 0.100062 0.505965 Cd\n0.998823 0.236570 0.905614 Cd\n0.838729 0.162826 0.839622 Cd\n0.655885 0.000522 0.406559 Cd\n0.280588 0.589290 0.498914 Cd\n0.660170 0.201452 0.883496 Cd\n0.116384 0.344832 0.800332 Cd\n0.501757 0.904925 0.844467 Cd\n0.904398 0.158073 0.501970 Cd\n0.002603 0.597557 0.657870 Cd\n0.688380 0.501467 0.999410 Cd\n0.837574 0.837574 0.837574 Cd\n0.883496 0.660170 0.201452 Cd\n0.616982 0.164134 0.697043 Cd\n0.117621 0.340073 0.198778 Cd\n0.665485 0.665485 0.665485 Cd\n0.301126 0.616449 0.158085 Cd\n0.999882 0.501406 0.185603 Cd\n0.904925 0.844467 0.501757 Cd\n0.000642 0.598600 0.999059 Cd\n0.315915 0.500561 0.997925 Cd\n0.298688 0.379995 0.843302 Cd\n0.198778 0.117621 0.340073 Cd\n0.340911 0.663080 0.338308 Cd\n0.802389 0.883766 0.343272 Cd\n0.156294 0.499367 0.094072 Cd\n0.404350 0.500840 0.263085 Cd\n0.660520 0.802529 0.115535 Cd\n0.346033 0.199718 0.880126 Cd\n0.097281 0.842233 0.502803 Cd\n0.800332 0.116384 0.344832 Cd\n0.656363 0.201118 0.116469 Cd\n0.999410 0.688380 0.501467 Cd\n0.660375 0.803117 0.885779 Cd\n0.201118 0.116469 0.656363 Cd\n0.885779 0.660375 0.803117 Cd\n0.094326 0.001847 0.770830 Cd\n0.844467 0.501757 0.904925 Cd\n0.841417 0.298423 0.623983 Cd\n0.997373 0.241941 0.092225 Cd\n0.406559 0.655885 0.000522 Cd\n0.842233 0.502803 0.097281 Cd\n0.510855 0.501789 0.908634 Cd\n0.324129 0.324129 0.324129 Cd\n0.340073 0.198778 0.117621 Cd\n0.344845 0.999111 0.595610 Cd\n0.908634 0.510855 0.501789 Cd\n0.663080 0.338308 0.340911 Cd\n0.162826 0.839622 0.838729 Cd\n0.342812 0.999282 0.405515 Cd\n0.501406 0.185603 0.999882 Cd\n0.154760 0.154760 0.154760 Cd\n0.617460 0.842141 0.699270 Cd\n0.100062 0.505965 0.500589 Cd\n0.720336 0.588411 0.504916 Cd\n0.505965 0.500589 0.100062 Cd\n0.589290 0.498914 0.280588 Cd\n0.407600 0.995463 0.999879 Cd\n0.699270 0.617460 0.842141 Cd\n0.168629 0.831203 0.169154 Cd\n0.623983 0.841417 0.298423 Cd\n0.241941 0.092225 0.997373 Cd\n0.263085 0.404350 0.500840 Cd\n0.842141 0.699270 0.617460 Cd\n0.498914 0.280588 0.589290 Cd\n0.501789 0.908634 0.510855 Cd\n0.160689 0.694779 0.387889 Cd\n0.385183 0.152627 0.300141 Cd\n0.999059 0.000642 0.598600 Cd\n0.501467 0.999410 0.688380 Cd\n0.116469 0.656363 0.201118 Cd\n0.997925 0.315915 0.500561 Cd\n0.772796 0.909661 0.001724 Cd\n0.770830 0.094326 0.001847 Cd\n0.501198 0.813493 0.000797 Cd\n0.201452 0.883496 0.660170 Cd\n0.995463 0.999879 0.407600 Cd\n0.158085 0.301126 0.616449 Cd\n0.338308 0.340911 0.663080 Cd\n0.616449 0.158085 0.301126 Cd\n0.158073 0.501970 0.904398 Cd\n0.000522 0.406559 0.655885 Cd\n0.802529 0.115535 0.660520 Cd\n0.164134 0.697043 0.616982 Cd\n0.000797 0.501198 0.813493 Cd\n0.660261 0.345602 0.656278 Cd\n0.115535 0.660520 0.802529 Cd\n0.909661 0.001724 0.772796 Cd\n0.001847 0.770830 0.094326 Cd\n0.199718 0.880126 0.346033 Cd\n0.839622 0.838729 0.162826 Cd\n0.298423 0.623983 0.841417 Cd\n0.598600 0.999059 0.000642 Cd\n0.499367 0.094072 0.156294 Cd\n0.152627 0.300141 0.385183 Cd\n0.999879 0.407600 0.995463 Cd\n0.883766 0.343272 0.802389 Cd\n0.343272 0.802389 0.883766 Cd\n0.344832 0.800332 0.116384 Cd\n0.657870 0.002603 0.597557 Cd\n0.405805 0.501829 0.754660 Cd\n0.092225 0.997373 0.241941 Cd\n0.999111 0.595610 0.344845 Cd\n0.803117 0.885779 0.660375 Cd\n0.837564 0.697878 0.386838 Cd\n0.754660 0.405805 0.501829 Cd\n0.379995 0.843302 0.298688 Cd\n0.501829 0.754660 0.405805 Cd\n0.588411 0.504916 0.720336 Cd\n0.843302 0.298688 0.379995 Cd\n0.813493 0.000797 0.501198 Cd\n0.386838 0.837564 0.697878 Cd\n0.185603 0.999882 0.501406 Cd\n0.502803 0.097281 0.842233 Cd\n0.880126 0.346033 0.199718 Cd\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Ca",
"Al",
"Cd"
],
"chemical_system": "Al-Ca-Cd",
"density": 6.873568286349558,
"density_atomic": 0.04223420652823254,
"volume": 3977.818309139917,
"volume_molar": 14.258917723420105,
"formula_full": "Ca24 Al8 Cd136",
"formula_reduced": "Ca3AlCd17",
"formula_anonymous": "AB3C17",
"energy": -234.05223058,
"energy_per_atom": -1.3931680391666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -234.05223058,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0218951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.646000Z",
"spacegroup": 146
},
{
"id": "mp-1268079",
"created_at": "2022-09-04T14:47:01.161454Z",
"structure_string": "Si64 O128\n1.0\n12.958825 -0.000160 -2.882079\n-0.000290 22.011220 -0.000087\n0.014597 -0.000056 13.937509\nSi O\n64 128\ndirect\n0.573327 0.168982 0.190891 Si\n0.891624 0.668971 0.282142 Si\n0.391630 0.837723 0.782130 Si\n0.073315 0.337722 0.690875 Si\n0.617490 0.170137 0.425360 Si\n0.847459 0.670123 0.047666 Si\n0.347463 0.836561 0.547667 Si\n0.117481 0.336576 0.925354 Si\n0.681280 0.574501 0.946987 Si\n0.783646 0.074505 0.526046 Si\n0.283642 0.432198 0.026047 Si\n0.181298 0.932192 0.446989 Si\n0.647957 0.497200 0.118140 Si\n0.816936 0.997197 0.354907 Si\n0.316938 0.509495 0.854910 Si\n0.147961 0.009497 0.618134 Si\n0.644533 0.304629 0.204537 Si\n0.820410 0.804616 0.268496 Si\n0.320415 0.702079 0.768516 Si\n0.144528 0.202073 0.704554 Si\n0.670570 0.309456 0.432897 Si\n0.794343 0.809439 0.040134 Si\n0.294358 0.697241 0.540154 Si\n0.170571 0.197255 0.932919 Si\n0.484976 0.409348 0.181747 Si\n0.979936 0.909360 0.291276 Si\n0.479935 0.597337 0.791280 Si\n0.984978 0.097344 0.681748 Si\n0.447589 0.100295 0.507016 Si\n0.017324 0.600282 0.965978 Si\n0.517318 0.906419 0.465977 Si\n0.947593 0.406420 0.007031 Si\n0.754214 0.555601 0.317016 Si\n0.710738 0.055615 0.156043 Si\n0.210741 0.451088 0.656036 Si\n0.254226 0.951096 0.817011 Si\n0.356087 0.002651 0.363700 Si\n0.108838 0.502656 0.109317 Si\n0.608827 0.004061 0.609307 Si\n0.856079 0.504053 0.863702 Si\n0.129278 0.503401 0.341124 Si\n0.335662 0.003402 0.131916 Si\n0.835677 0.503311 0.631915 Si\n0.629262 0.003289 0.841111 Si\n0.806621 0.388139 0.148813 Si\n0.658308 0.888116 0.324233 Si\n0.158323 0.618584 0.824231 Si\n0.306615 0.118571 0.648807 Si\n0.517282 0.418474 0.414982 Si\n0.947637 0.918478 0.058039 Si\n0.447632 0.588207 0.558048 Si\n0.017277 0.088221 0.914985 Si\n0.870904 0.376104 0.543362 Si\n0.594016 0.876085 0.929689 Si\n0.094033 0.630613 0.429677 Si\n0.370918 0.130610 0.043366 Si\n0.326925 0.464297 0.490098 Si\n0.138005 0.964304 0.982925 Si\n0.638013 0.542398 0.482938 Si\n0.826908 0.042392 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0.173201 O\n0.841109 0.734155 0.299840 O\n0.341112 0.772541 0.799830 O\n0.123840 0.272536 0.673211 O\n0.415079 0.420685 0.461711 O\n0.049828 0.920692 0.011289 O\n0.549834 0.585994 0.511318 O\n0.915065 0.085998 0.961696 O\n0.919760 0.399798 0.451833 O\n0.545190 0.899802 0.021219 O\n0.045192 0.606899 0.521206 O\n0.419754 0.106914 0.951824 O\n0.375135 0.135028 0.569307 O\n0.089771 0.635042 0.903704 O\n0.589771 0.871649 0.403716 O\n0.875142 0.371678 0.069317 O\n0.545991 0.462570 0.136395 O\n0.918899 0.962591 0.336592 O\n0.418895 0.544105 0.836588 O\n0.045981 0.044115 0.636390 O\n0.597448 0.601239 0.854456 O\n0.867451 0.101245 0.618597 O\n0.367441 0.405469 0.118611 O\n0.097452 0.905473 0.354449 O\n0.721618 0.129794 0.461415 O\n0.743327 0.629787 0.011621 O\n0.243332 0.876899 0.511616 O\n0.221618 0.376907 0.961419 O\n0.484513 0.425415 0.295751 O\n0.980448 0.925430 0.177277 O\n0.480445 0.581267 0.677283 O\n0.984515 0.081273 0.795753 O\n0.379694 0.071530 0.405523 O\n0.085260 0.571532 0.067465 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{
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H\n0.984201 0.882148 0.530838 H\n0.015799 0.382148 0.969162 H\n0.494961 0.181430 0.566776 C\n0.505039 0.681430 0.933224 C\n0.505039 0.818570 0.433224 C\n0.494961 0.318570 0.066776 C\n0.566543 0.311958 0.570145 C\n0.433457 0.811958 0.929855 C\n0.433457 0.688042 0.429855 C\n0.566543 0.188042 0.070145 C\n0.526145 0.255053 0.688662 C\n0.473855 0.755053 0.811338 C\n0.473855 0.744947 0.311338 C\n0.526145 0.244947 0.188662 C\n0.671886 0.206136 0.636176 C\n0.328114 0.706136 0.863824 C\n0.328114 0.793864 0.363824 C\n0.671886 0.293864 0.136176 C\n0.155089 0.214994 0.441871 C\n0.844911 0.714994 0.058129 C\n0.844911 0.785006 0.558129 C\n0.155089 0.285006 0.941871 C\n0.114880 0.161615 0.309701 C\n0.885120 0.661615 0.190299 C\n0.885120 0.838385 0.690299 C\n0.114880 0.338385 0.809701 C\n0.982886 0.232307 0.360702 C\n0.017114 0.732307 0.139298 C\n0.017114 0.767693 0.639298 C\n0.982886 0.267693 0.860702 C\n0.038294 0.105124 0.413728 C\n0.961706 0.605124 0.086272 C\n0.961706 0.894876 0.586272 C\n0.038294 0.394876 0.913728 C\n0.967594 0.063539 0.086053 Se\n0.032406 0.563539 0.413947 Se\n0.032406 0.936461 0.913947 Se\n0.967594 0.436461 0.586053 Se\n0.117097 0.067684 0.040253 Se\n0.882903 0.567684 0.459747 Se\n0.882903 0.932316 0.959747 Se\n0.117097 0.432316 0.540253 Se\n0.684288 0.921726 0.179110 Se\n0.315712 0.421726 0.320890 Se\n0.315712 0.078274 0.820890 Se\n0.684288 0.578274 0.679110 Se\n0.719272 0.041547 0.370664 Se\n0.280728 0.541547 0.129336 Se\n0.280728 0.958453 0.629336 Se\n0.719272 0.458453 0.870664 Se\n0.955979 0.912124 0.294872 Se\n0.044021 0.412124 0.205128 Se\n0.044021 0.087876 0.705128 Se\n0.955979 0.587876 0.794872 Se\n0.527744 0.995087 0.253078 Se\n0.472256 0.495087 0.246922 Se\n0.472256 0.004913 0.746922 Se\n0.527744 0.504913 0.753078 Se\n0.853053 0.156424 0.009565 Br\n0.146947 0.656424 0.490435 Br\n0.146947 0.843576 0.990435 Br\n0.853053 0.343576 0.509565 Br\n0.217428 0.163883 0.121282 Br\n0.782572 0.663883 0.378718 Br\n0.782572 0.836117 0.878718 Br\n0.217428 0.336117 0.621282 Br\n0.647738 0.964104 0.045461 Br\n0.352262 0.464104 0.454539 Br\n0.352262 0.035896 0.954539 Br\n0.647738 0.535896 0.545461 Br\n0.613684 0.792658 0.153479 Br\n0.386316 0.292658 0.346521 Br\n0.386316 0.207342 0.846521 Br\n0.613684 0.707342 0.653479 Br\n0.796640 0.057316 0.228694 Br\n0.203360 0.557316 0.271306 Br\n0.203360 0.942684 0.771306 Br\n0.796640 0.442684 0.728694 Br\n0.767181 0.888309 0.343651 Br\n0.232819 0.388309 0.156349 Br\n0.232819 0.111691 0.656349 Br\n0.767181 0.611691 0.843651 Br\n0.672157 0.006510 0.493390 Br\n0.327843 0.506510 0.006610 Br\n0.327843 0.993490 0.506610 Br\n0.672157 0.493490 0.993390 Br\n0.696580 0.181100 0.387194 Br\n0.303420 0.681100 0.112806 Br\n0.303420 0.818900 0.612806 Br\n0.696580 0.318900 0.887194 Br\n0.040746 0.810096 0.373057 Br\n0.959254 0.310096 0.126943 Br\n0.959254 0.189904 0.626943 Br\n0.040746 0.689904 0.873057 Br\n0.099581 0.945993 0.231491 Br\n0.900419 0.445993 0.268509 Br\n0.900419 0.054007 0.768509 Br\n0.099581 0.554007 0.731491 Br\n0.417238 0.064528 0.328838 Br\n0.582762 0.564528 0.171162 Br\n0.582762 0.935472 0.671162 Br\n0.417238 0.435472 0.828838 Br\n0.385055 0.945458 0.154545 Br\n0.614945 0.445458 0.345455 Br\n0.614945 0.054542 0.845455 Br\n0.385055 0.554542 0.654545 Br\n0.564791 0.238718 0.615280 N\n0.435209 0.738718 0.884720 N\n0.435209 0.761282 0.384720 N\n0.564791 0.261282 0.115280 N\n0.072748 0.178441 0.381464 N\n0.927252 0.678441 0.118536 N\n0.927252 0.821559 0.618536 N\n0.072748 0.321559 0.881464 N\n",
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"elements": [
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],
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"density": 2.640880063107955,
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"formula_full": "H96 C32 Se24 Br48 N8",
"formula_reduced": "H12C4Se3Br6N",
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"energy": -918.05178441,
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"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 14
},
{
"id": "mp-1201432",
"created_at": "2022-09-04T14:41:25.008350Z",
"structure_string": "Sr30 Ti46 O122\n1.0\n-5.640911 0.026265 0.000000\n0.000000 0.000000 -23.406589\n0.141204 -30.111007 0.000000\nSr Ti O\n30 46 122\ndirect\n0.502404 -0.000000 0.190112 Sr\n0.497596 0.000000 0.809888 Sr\n0.509416 0.829419 0.188961 Sr\n0.509416 0.170581 0.188961 Sr\n0.490584 0.170581 0.811039 Sr\n0.490584 0.829419 0.811039 Sr\n0.492320 0.663458 0.195070 Sr\n0.492320 0.336542 0.195070 Sr\n0.507679 0.336542 0.804930 Sr\n0.507679 0.663458 0.804930 Sr\n0.491337 0.500000 0.194918 Sr\n0.508663 0.500000 0.805082 Sr\n-0.000298 0.000000 0.094351 Sr\n0.000298 -0.000000 0.905649 Sr\n0.001773 0.835976 0.091987 Sr\n0.001773 0.164024 0.091987 Sr\n0.998227 0.164024 0.908013 Sr\n0.998227 0.835976 0.908013 Sr\n0.998608 0.667266 0.089762 Sr\n0.998608 0.332734 0.089762 Sr\n0.001392 0.332734 0.910238 Sr\n0.001392 0.667266 0.910238 Sr\n0.998599 0.500000 0.089159 Sr\n0.001401 0.500000 0.910841 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.835361 -0.000000 Sr\n0.500000 0.164639 -0.000000 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Ti\n0.498711 0.083091 0.094364 Ti\n0.501289 0.083091 0.905636 Ti\n0.501289 0.916909 0.905636 Ti\n0.502889 0.748816 0.092315 Ti\n0.502889 0.251184 0.092315 Ti\n0.497111 0.251184 0.907685 Ti\n0.497111 0.748816 0.907685 Ti\n0.502642 0.582759 0.092048 Ti\n0.502642 0.417241 0.092048 Ti\n0.497358 0.417241 0.907952 Ti\n0.497358 0.582759 0.907952 Ti\n-0.000000 0.917364 -0.000000 Ti\n-0.000000 0.082636 -0.000000 Ti\n-0.000000 0.751692 -0.000000 Ti\n-0.000000 0.248308 -0.000000 Ti\n-0.000000 0.583660 -0.000000 Ti\n-0.000000 0.416340 -0.000000 Ti\n0.460909 -0.000000 0.283347 O\n0.539091 -0.000000 0.716653 O\n0.065192 0.919968 0.317254 O\n0.065192 0.080032 0.317254 O\n0.934808 0.080032 0.682746 O\n0.934808 0.919968 0.682746 O\n0.554063 0.879753 0.318268 O\n0.554063 0.120247 0.318268 O\n0.445937 0.120247 0.681732 O\n0.445937 0.879753 0.681732 O\n0.943760 0.794685 0.304610 O\n0.943760 0.205315 0.304610 O\n0.056240 0.205315 0.695390 O\n0.056240 0.794685 0.695390 O\n0.960860 0.652344 0.294420 O\n0.960860 0.347656 0.294420 O\n0.039140 0.347656 0.705580 O\n0.039140 0.652344 0.705580 O\n0.966139 0.500000 0.293530 O\n0.033861 0.500000 0.706470 O\n0.794770 0.892836 0.237647 O\n0.794770 0.107164 0.237647 O\n0.205230 0.107164 0.762353 O\n0.205230 0.892836 0.762353 O\n0.288100 0.908658 0.230691 O\n0.288100 0.091342 0.230691 O\n0.711900 0.091342 0.769309 O\n0.711900 0.908658 0.769309 O\n0.222938 0.738679 0.235750 O\n0.222938 0.261321 0.235750 O\n0.777062 0.261321 0.764250 O\n0.777062 0.738679 0.764250 O\n0.760535 0.741233 0.226649 O\n0.760535 0.258768 0.226649 O\n0.239465 0.258767 0.773351 O\n0.239465 0.741233 0.773351 O\n0.226158 0.579869 0.234455 O\n0.226158 0.420131 0.234455 O\n0.773842 0.420131 0.765545 O\n0.773842 0.579869 0.765545 O\n0.760578 0.579776 0.226352 O\n0.760578 0.420224 0.226352 O\n0.239422 0.420224 0.773648 O\n0.239422 0.579776 0.773648 O\n0.990457 -0.000000 0.193260 O\n0.009543 -0.000000 0.806740 O\n0.030913 0.830352 0.178509 O\n0.030913 0.169648 0.178509 O\n0.969087 0.169648 0.821491 O\n0.969087 0.830352 0.821491 O\n0.012862 0.663851 0.175987 O\n0.012862 0.336149 0.175987 O\n0.987138 0.336149 0.824013 O\n0.987138 0.663851 0.824013 O\n0.017065 0.500000 0.175214 O\n0.982935 0.500000 0.824786 O\n0.243001 0.922443 0.139567 O\n0.243001 0.077557 0.139567 O\n0.756999 0.077557 0.860433 O\n0.756999 0.922443 0.860433 O\n0.742578 0.917487 0.145621 O\n0.742578 0.082513 0.145621 O\n0.257422 0.082513 0.854379 O\n0.257422 0.917487 0.854379 O\n0.305637 0.745882 0.144930 O\n0.305637 0.254118 0.144930 O\n0.694363 0.254118 0.855070 O\n0.694363 0.745882 0.855070 O\n0.789762 0.750873 0.131884 O\n0.789762 0.249127 0.131884 O\n0.210238 0.249127 0.868116 O\n0.210238 0.750873 0.868116 O\n0.306632 0.582765 0.143875 O\n0.306632 0.417235 0.143875 O\n0.693368 0.417235 0.856125 O\n0.693368 0.582765 0.856125 O\n0.786455 0.582727 0.130344 O\n0.786455 0.417273 0.130344 O\n0.213545 0.417273 0.869656 O\n0.213545 0.582727 0.869656 O\n0.516025 -0.000000 0.093275 O\n0.483975 0.000000 0.906725 O\n0.497756 0.835062 0.095589 O\n0.497756 0.164938 0.095589 O\n0.502244 0.164938 0.904411 O\n0.502244 0.835062 0.904411 O\n0.507829 0.667404 0.089009 O\n0.507829 0.332596 0.089009 O\n0.492171 0.332596 0.910991 O\n0.492171 0.667404 0.910991 O\n0.503959 0.500000 0.088614 O\n0.496041 0.500000 0.911386 O\n0.261307 0.917863 0.045538 O\n0.261307 0.082138 0.045538 O\n0.738693 0.082138 0.954462 O\n0.738693 0.917863 0.954462 O\n0.762005 0.916517 0.049174 O\n0.762005 0.083483 0.049174 O\n0.237995 0.083483 0.950826 O\n0.237995 0.916517 0.950826 O\n0.226872 0.752795 0.051490 O\n0.226872 0.247205 0.051490 O\n0.773128 0.247205 0.948510 O\n0.773128 0.752795 0.948510 O\n0.726975 0.753294 0.041171 O\n0.726975 0.246706 0.041171 O\n0.273025 0.246706 0.958829 O\n0.273025 0.753294 0.958829 O\n0.226728 0.584241 0.050761 O\n0.226728 0.415759 0.050761 O\n0.773272 0.415759 0.949239 O\n0.773272 0.584241 0.949239 O\n0.730560 0.583986 0.040644 O\n0.730560 0.416014 0.040644 O\n0.269440 0.416014 0.959356 O\n0.269440 0.583986 0.959356 O\n-0.000000 0.000000 -0.000000 O\n-0.000000 0.835156 0.000000 O\n-0.000000 0.164844 -0.000000 O\n-0.000000 0.668818 -0.000000 O\n-0.000000 0.331182 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n",
"nsites": 198,
"nelements": 3,
"elements": [
"Sr",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti",
"density": 2.8328911403235133,
"density_atomic": 0.049803746770834274,
"volume": 3975.6045044376338,
"volume_molar": 12.091742389804786,
"formula_full": "Sr30 Ti46 O122",
"formula_reduced": "Sr15Ti23O61",
"formula_anonymous": "A15B23C61",
"energy": -1709.50005461,
"energy_per_atom": -8.633838659646464,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1625.68605461,
"band_gap": 1.8439,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005896,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.167000Z",
"spacegroup": 10
}
]
}