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{
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{
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"structure_string": "Rb28 Fe8 O32\n1.0\n10.653443 0.000000 0.000000\n0.000000 6.528202 0.000000\n0.000000 1.083381 20.997775\nRb Fe O\n28 8 32\ndirect\n0.546556 0.585725 0.866372 Rb\n0.046556 0.414275 0.633628 Rb\n0.453444 0.414275 0.133628 Rb\n0.953444 0.585725 0.366372 Rb\n0.889866 0.802697 0.533772 Rb\n0.389866 0.197303 0.966228 Rb\n0.110134 0.197303 0.466228 Rb\n0.610134 0.802697 0.033772 Rb\n0.842237 0.902797 0.885041 Rb\n0.342237 0.097203 0.614959 Rb\n0.157763 0.097203 0.114959 Rb\n0.657763 0.902797 0.385041 Rb\n0.838260 0.400912 0.803558 Rb\n0.338260 0.599088 0.696442 Rb\n0.161740 0.599088 0.196442 Rb\n0.661740 0.400912 0.303558 Rb\n0.556829 0.711509 0.547591 Rb\n0.056829 0.288491 0.952409 Rb\n0.443171 0.288491 0.452409 Rb\n0.943171 0.711509 0.047591 Rb\n0.003142 0.882621 0.715366 Rb\n0.503142 0.117379 0.784634 Rb\n0.996858 0.117379 0.284634 Rb\n0.496858 0.882621 0.215366 Rb\n0.707728 0.219888 0.637270 Rb\n0.207728 0.780112 0.862730 Rb\n0.292272 0.780112 0.362730 Rb\n0.792272 0.219888 0.137270 Rb\n0.222201 0.718774 0.525537 Fe\n0.722201 0.281226 0.974463 Fe\n0.777799 0.281226 0.474463 Fe\n0.277799 0.718774 0.025537 Fe\n0.330946 0.281887 0.294868 Fe\n0.169054 0.281887 0.794868 Fe\n0.830946 0.718113 0.205132 Fe\n0.669054 0.718113 0.705132 Fe\n0.741463 0.859948 0.765959 O\n0.241463 0.140052 0.734041 O\n0.258537 0.140052 0.234041 O\n0.758537 0.859948 0.265959 O\n0.800062 0.647294 0.657250 O\n0.300062 0.352706 0.842750 O\n0.199938 0.352706 0.342750 O\n0.699938 0.647294 0.157250 O\n0.590825 0.482744 0.730107 O\n0.090825 0.517256 0.769893 O\n0.409175 0.517256 0.269893 O\n0.909175 0.482744 0.230107 O\n0.541452 0.872966 0.673078 O\n0.041452 0.127034 0.826922 O\n0.458548 0.127034 0.326922 O\n0.958548 0.872966 0.173078 O\n0.799991 0.511183 0.942117 O\n0.200009 0.488817 0.057883 O\n0.700009 0.511183 0.442117 O\n0.340823 0.890793 0.492665 O\n0.889967 0.277437 0.538096 O\n0.389967 0.722563 0.961904 O\n0.110033 0.722563 0.461904 O\n0.610033 0.277437 0.038096 O\n0.140936 0.806979 0.594294 O\n0.640936 0.193021 0.905706 O\n0.859064 0.193021 0.405706 O\n0.359064 0.806979 0.094294 O\n0.159177 0.890793 0.992665 O\n0.659177 0.109207 0.507335 O\n0.840823 0.109207 0.007335 O\n0.299991 0.488817 0.557883 O\n",
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{
"id": "mp-1227590",
"created_at": "2022-09-04T14:43:52.681401Z",
"structure_string": "Ca8 Al12 O24 F4\n1.0\n7.098469 0.000000 0.000000\n-2.313307 10.066134 0.000000\n-2.366726 -5.026181 8.750868\nCa Al O F\n8 12 24 4\ndirect\n0.718644 0.003378 0.998794 Ca\n0.281356 0.996622 0.001206 Ca\n0.739595 0.402167 0.030067 Ca\n0.334536 0.631211 0.595707 Ca\n0.692623 0.969755 0.351120 Ca\n0.260405 0.597833 0.969933 Ca\n0.665464 0.368789 0.404293 Ca\n0.307377 0.030245 0.648880 Ca\n0.837261 0.681035 0.727164 Al\n0.156367 0.047557 0.320722 Al\n0.108632 0.270619 0.953194 Al\n0.162739 0.318965 0.272836 Al\n0.843633 0.952443 0.679278 Al\n0.891368 0.729381 0.046806 Al\n0.492345 0.543430 0.238193 Al\n0.944955 0.691460 0.453380 Al\n0.255137 0.762847 0.306679 Al\n0.507655 0.456570 0.761807 Al\n0.055045 0.308540 0.546620 Al\n0.744863 0.237153 0.693321 Al\n0.907072 0.916680 0.171535 O\n0.992938 0.256440 0.086077 O\n0.739047 0.831031 0.746388 O\n0.092928 0.083320 0.828465 O\n0.007062 0.743560 0.913923 O\n0.260953 0.168969 0.253612 O\n0.465542 0.716129 0.260445 O\n0.746376 0.537572 0.281597 O\n0.202305 0.740425 0.455311 O\n0.534458 0.283871 0.739555 O\n0.253624 0.462428 0.718403 O\n0.797695 0.259575 0.544689 O\n0.610269 0.517239 0.648915 O\n0.095122 0.133952 0.484863 O\n0.960559 0.350009 0.867138 O\n0.389731 0.482761 0.351085 O\n0.904878 0.866048 0.515137 O\n0.039441 0.649991 0.132862 O\n0.362019 0.407318 0.042168 O\n0.949558 0.628487 0.587810 O\n0.326858 0.958806 0.363109 O\n0.637981 0.592682 0.957832 O\n0.050442 0.371513 0.412190 O\n0.673142 0.041194 0.636891 O\n0.364219 0.866811 0.791322 F\n0.453817 0.846731 0.048770 F\n0.635781 0.133189 0.208678 F\n0.546183 0.153269 0.951230 F\n",
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},
{
"id": "mp-764502",
"created_at": "2022-09-04T14:44:02.983405Z",
"structure_string": "Li6 Fe8 B8 O24\n1.0\n5.251194 0.000000 0.000000\n-0.061074 9.059621 0.000000\n-0.277038 -0.027563 10.191840\nLi Fe B O\n6 8 8 24\ndirect\n0.665533 0.006509 0.158082 Li\n0.337999 0.006521 0.909576 Li\n0.839068 0.503253 0.904978 Li\n0.155854 0.488562 0.662944 Li\n0.158176 0.512254 0.165837 Li\n0.351719 0.988955 0.418781 Li\n0.827222 0.158689 0.873738 Fe\n0.158201 0.153244 0.635118 Fe\n0.668620 0.339084 0.130021 Fe\n0.341811 0.334299 0.382925 Fe\n0.661237 0.673480 0.631006 Fe\n0.844596 0.829544 0.381090 Fe\n0.341588 0.664382 0.885067 Fe\n0.162139 0.841610 0.127996 Fe\n0.831014 0.166467 0.376246 B\n0.664771 0.340726 0.627334 B\n0.165266 0.170941 0.131355 B\n0.336897 0.330811 0.876415 B\n0.666320 0.668780 0.124916 B\n0.342328 0.668599 0.379138 B\n0.836194 0.834563 0.877278 B\n0.175491 0.825623 0.626017 B\n0.704851 0.034255 0.362835 O\n0.906605 0.165157 0.099492 O\n0.312421 0.046320 0.116528 O\n0.791862 0.215052 0.662626 O\n0.699916 0.297514 0.349259 O\n0.218787 0.195768 0.846944 O\n0.093572 0.171970 0.409825 O\n0.592316 0.336372 0.916610 O\n0.786642 0.476098 0.640395 O\n0.403644 0.336208 0.583445 O\n0.279548 0.304723 0.174937 O\n0.812953 0.543375 0.107761 O\n0.197034 0.459576 0.862737 O\n0.725394 0.699001 0.835143 O\n0.582135 0.677923 0.437380 O\n0.226254 0.532268 0.357323 O\n0.404753 0.662518 0.094876 O\n0.918781 0.816859 0.592305 O\n0.780086 0.800040 0.166456 O\n0.296556 0.694038 0.667533 O\n0.220642 0.797465 0.340206 O\n0.686593 0.956621 0.887502 O\n0.094582 0.838062 0.912790 O\n0.306203 0.954702 0.612280 O\n",
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{
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"structure_string": "Ti12 Fe12 Si24\n1.0\n7.579203 0.000000 0.000000\n0.000000 8.575498 0.000000\n0.000000 0.000000 9.530448\nTi Fe Si\n12 12 24\ndirect\n0.000000 0.167474 0.820286 Ti\n0.238435 0.173945 0.548537 Ti\n0.761565 0.326055 0.048537 Ti\n0.761565 0.673945 0.951463 Ti\n0.761565 0.173945 0.548537 Ti\n0.761565 0.826055 0.451463 Ti\n0.238435 0.673945 0.951463 Ti\n0.238435 0.326055 0.048537 Ti\n0.000000 0.332526 0.320286 Ti\n0.000000 0.667474 0.679714 Ti\n0.000000 0.832526 0.179714 Ti\n0.238435 0.826055 0.451463 Ti\n0.248746 0.089838 0.257347 Fe\n0.248746 0.589838 0.242653 Fe\n0.248746 0.410162 0.757347 Fe\n0.751254 0.089838 0.257347 Fe\n0.751254 0.910162 0.742653 Fe\n0.751254 0.410162 0.757347 Fe\n0.751254 0.589838 0.242653 Fe\n0.248746 0.910162 0.742653 Fe\n0.244065 0.000000 0.000000 Fe\n0.755935 0.500000 0.500000 Fe\n0.755935 0.000000 0.000000 Fe\n0.244065 0.500000 0.500000 Fe\n0.500000 0.039544 0.377959 Si\n0.000000 0.461371 0.880210 Si\n0.000000 0.538629 0.119790 Si\n0.000000 0.961371 0.619790 Si\n0.000000 0.038629 0.380210 Si\n0.000000 0.374206 0.604098 Si\n0.000000 0.625794 0.395902 Si\n0.000000 0.874206 0.895902 Si\n0.500000 0.378070 0.598396 Si\n0.500000 0.621930 0.401604 Si\n0.500000 0.878070 0.901604 Si\n0.500000 0.121930 0.098396 Si\n0.500000 0.460456 0.877959 Si\n0.500000 0.539544 0.122041 Si\n0.500000 0.960456 0.622041 Si\n0.000000 0.125794 0.104098 Si\n0.344602 0.338520 0.318675 Si\n0.655398 0.838520 0.181325 Si\n0.344602 0.838520 0.181325 Si\n0.655398 0.161480 0.818675 Si\n0.655398 0.661480 0.681325 Si\n0.655398 0.338520 0.318675 Si\n0.344602 0.161480 0.818675 Si\n0.344602 0.661480 0.681325 Si\n",
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{
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"id": "mp-770948",
"created_at": "2022-09-04T14:39:32.299217Z",
"structure_string": "Na12 Co4 P4 C4 O28\n1.0\n0.283347 5.237810 6.733777\n-0.283216 -5.237395 6.733314\n8.640367 -5.447584 -0.000179\nNa Co P C O\n12 4 4 4 28\ndirect\n0.553505 0.696603 0.082847 Na\n0.053388 0.196535 0.082867 Na\n0.946546 0.803261 0.917157 Na\n0.446566 0.303584 0.917130 Na\n0.268752 0.739618 0.272796 Na\n0.768609 0.239512 0.272783 Na\n0.510470 0.981374 0.272780 Na\n0.010241 0.481620 0.272709 Na\n0.231234 0.760430 0.727162 Na\n0.731390 0.260464 0.727246 Na\n0.989540 0.518580 0.727221 Na\n0.489741 0.018425 0.727287 Na\n0.436934 0.313171 0.346760 Co\n0.063111 0.186779 0.653293 Co\n0.936653 0.813215 0.346247 Co\n0.563307 0.686811 0.653681 Co\n0.690833 0.559116 0.415750 P\n0.190857 0.059175 0.415652 P\n0.809158 0.940825 0.584252 P\n0.309138 0.440885 0.584348 P\n0.761694 0.988236 0.061027 C\n0.261775 0.488247 0.060975 C\n0.738275 0.511744 0.938993 C\n0.238291 0.011751 0.939038 C\n0.903129 0.846204 0.119102 O\n0.403671 0.346709 0.119183 O\n0.596689 0.653644 0.880861 O\n0.096549 0.153444 0.880855 O\n0.322876 0.927183 0.082524 O\n0.822883 0.427114 0.082353 O\n0.177193 0.572757 0.917468 O\n0.677043 0.072949 0.917686 O\n0.709028 0.041417 0.153312 O\n0.208541 0.541208 0.153084 O\n0.791114 0.458641 0.846751 O\n0.291353 0.958687 0.846891 O\n0.664066 0.085958 0.434292 O\n0.164157 0.585947 0.434376 O\n0.835932 0.414006 0.565723 O\n0.335857 0.914079 0.565607 O\n0.559912 0.690300 0.448454 O\n0.059799 0.190210 0.448394 O\n0.940000 0.809611 0.551504 O\n0.440269 0.309911 0.551619 O\n0.584681 0.480364 0.317366 O\n0.084700 0.980221 0.317453 O\n0.769784 0.664990 0.317376 O\n0.269803 0.165237 0.317425 O\n0.915272 0.019640 0.682611 O\n0.415327 0.519818 0.682544 O\n0.730170 0.835053 0.682654 O\n0.230195 0.334738 0.682534 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Na-O-P",
"density": 2.9813599934086854,
"density_atomic": 0.08250916388903763,
"volume": 630.2330256301245,
"volume_molar": 7.298753830664034,
"formula_full": "Na12 Co4 P4 C4 O28",
"formula_reduced": "Na3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -357.59375363000004,
"energy_per_atom": -6.876802954423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.80575363,
"band_gap": 2.8697,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.382000Z",
"spacegroup": 11
}
]
}