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{
"id": "mp-653631",
"created_at": "2022-09-04T14:41:58.608729Z",
"structure_string": "Ba8 Na32 Cu24 F96\n1.0\n-8.127937 8.127937 8.127937\n8.127937 -8.127937 8.127937\n8.127937 8.127937 -8.127937\nBa Na Cu F\n8 32 24 96\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.251896 0.251896 0.251896 Na\n0.250000 0.774462 0.524462 Na\n0.751896 0.500000 0.000000 Na\n0.748104 0.748104 0.748104 Na\n0.750000 0.225538 0.475538 Na\n0.504460 0.254460 0.250000 Na\n0.248104 0.500000 0.000000 Na\n0.000000 0.751896 0.500000 Na\n0.004460 0.754460 0.250000 Na\n0.754460 0.250000 0.004460 Na\n0.250000 0.274462 0.024462 Na\n0.995540 0.245540 0.750000 Na\n0.475538 0.750000 0.225538 Na\n0.750000 0.495540 0.745540 Na\n0.975538 0.750000 0.725538 Na\n0.274462 0.024462 0.250000 Na\n0.024462 0.250000 0.274462 Na\n0.000000 0.248104 0.500000 Na\n0.750000 0.995540 0.245540 Na\n0.245540 0.750000 0.995540 Na\n0.254460 0.250000 0.504460 Na\n0.745540 0.750000 0.495540 Na\n0.225538 0.475538 0.750000 Na\n0.500000 0.000000 0.248104 Na\n0.500000 0.000000 0.751896 Na\n0.250000 0.004460 0.754460 Na\n0.524462 0.250000 0.774462 Na\n0.774462 0.524462 0.250000 Na\n0.250000 0.504460 0.254460 Na\n0.725538 0.975538 0.750000 Na\n0.750000 0.725538 0.975538 Na\n0.495540 0.745540 0.750000 Na\n0.501145 0.501419 0.249911 Cu\n0.748766 0.749911 0.248492 Cu\n0.249911 0.501145 0.501419 Cu\n0.251234 0.250089 0.751508 Cu\n0.998855 0.248766 0.000273 Cu\n0.498855 0.498581 0.750089 Cu\n0.751234 0.999727 0.001145 Cu\n0.248766 0.000273 0.998855 Cu\n0.748492 0.998581 0.499727 Cu\n0.999727 0.001145 0.751234 Cu\n0.998581 0.499727 0.748492 Cu\n0.251508 0.001419 0.500273 Cu\n0.500273 0.251508 0.001419 Cu\n0.000273 0.998855 0.248766 Cu\n0.248492 0.748766 0.749911 Cu\n0.499727 0.748492 0.998581 Cu\n0.501419 0.249911 0.501145 Cu\n0.498581 0.750089 0.498855 Cu\n0.750089 0.498855 0.498581 Cu\n0.001145 0.751234 0.999727 Cu\n0.751508 0.251234 0.250089 Cu\n0.001419 0.500273 0.251508 Cu\n0.749911 0.248492 0.748766 Cu\n0.250089 0.751508 0.251234 Cu\n0.138767 0.392127 0.051832 F\n0.413064 0.253360 0.361233 F\n0.392127 0.051832 0.138767 F\n0.262252 0.347759 0.895657 F\n0.654385 0.416767 0.548184 F\n0.107873 0.246640 0.659705 F\n0.047898 0.633404 0.395657 F\n0.916221 0.554764 0.659182 F\n0.340818 0.083779 0.445236 F\n0.845615 0.393799 0.762382 F\n0.361457 0.416221 0.757039 F\n0.737618 0.131417 0.083233 F\n0.242961 0.638543 0.583779 F\n0.159705 0.913064 0.551832 F\n0.652241 0.104343 0.737748 F\n0.104343 0.737748 0.652241 F\n0.659182 0.916221 0.554764 F\n0.916767 0.262382 0.868583 F\n0.131417 0.083233 0.737618 F\n0.051832 0.138767 0.392127 F\n0.895582 0.054764 0.138543 F\n0.948168 0.861233 0.607873 F\n0.083779 0.445236 0.340818 F\n0.452102 0.847759 0.585506 F\n0.952102 0.366596 0.604343 F\n0.152241 0.414494 0.547898 F\n0.585506 0.452102 0.847759 F\n0.753360 0.340295 0.892127 F\n0.914494 0.762252 0.866596 F\n0.361233 0.413064 0.253360 F\n0.138543 0.895582 0.054764 F\n0.945236 0.861457 0.104418 F\n0.416767 0.548184 0.654385 F\n0.416221 0.757039 0.361457 F\n0.913064 0.551832 0.159705 F\n0.548184 0.654385 0.416767 F\n0.083233 0.737618 0.131417 F\n0.604418 0.742961 0.159182 F\n0.866596 0.914494 0.762252 F\n0.253360 0.361233 0.413064 F\n0.104418 0.945236 0.861457 F\n0.086936 0.448168 0.840295 F\n0.395582 0.257039 0.840818 F\n0.237618 0.154385 0.606201 F\n0.237748 0.133404 0.085506 F\n0.951816 0.368583 0.106201 F\n0.737748 0.652241 0.104343 F\n0.631417 0.893799 0.048184 F\n0.638543 0.583779 0.242961 F\n0.847759 0.585506 0.452102 F\n0.445236 0.340818 0.083779 F\n0.246640 0.659705 0.107873 F\n0.633404 0.395657 0.047898 F\n0.154385 0.606201 0.237618 F\n0.347759 0.895657 0.262252 F\n0.551832 0.159705 0.913064 F\n0.840818 0.395582 0.257039 F\n0.586936 0.746640 0.638767 F\n0.606201 0.237618 0.154385 F\n0.861233 0.607873 0.948168 F\n0.340295 0.892127 0.753360 F\n0.451816 0.345615 0.583233 F\n0.583779 0.242961 0.638543 F\n0.448168 0.840295 0.086936 F\n0.583233 0.451816 0.345615 F\n0.257039 0.840818 0.395582 F\n0.762252 0.866596 0.914494 F\n0.106201 0.951816 0.368583 F\n0.861457 0.104418 0.945236 F\n0.366596 0.604343 0.952102 F\n0.054764 0.138543 0.895582 F\n0.746640 0.638767 0.586936 F\n0.895657 0.262252 0.347759 F\n0.659705 0.107873 0.246640 F\n0.345615 0.583233 0.451816 F\n0.262382 0.868583 0.916767 F\n0.892127 0.753360 0.340295 F\n0.393799 0.762382 0.845615 F\n0.085506 0.237748 0.133404 F\n0.048184 0.631417 0.893799 F\n0.414494 0.547898 0.152241 F\n0.604343 0.952102 0.366596 F\n0.159182 0.604418 0.742961 F\n0.368583 0.106201 0.951816 F\n0.638767 0.586936 0.746640 F\n0.547898 0.152241 0.414494 F\n0.893799 0.048184 0.631417 F\n0.742961 0.159182 0.604418 F\n0.607873 0.948168 0.861233 F\n0.762382 0.845615 0.393799 F\n0.395657 0.047898 0.633404 F\n0.868583 0.916767 0.262382 F\n0.554764 0.659182 0.916221 F\n0.757039 0.361457 0.416221 F\n0.840295 0.086936 0.448168 F\n0.133404 0.085506 0.237748 F\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Ba",
"Na",
"Cu",
"F"
],
"chemical_system": "Ba-Cu-F-Na",
"density": 4.007277166904394,
"density_atomic": 0.07449360729854496,
"volume": 2147.835308320815,
"volume_molar": 8.084104097503717,
"formula_full": "Ba8 Na32 Cu24 F96",
"formula_reduced": "BaNa4Cu3F12",
"formula_anonymous": "AB3C4D12",
"energy": -763.41378738,
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"band_gap": 0.1595999999999998,
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"total_magnetization": 24.0854009,
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"updated_at": "2021-11-28T01:35:37.200000Z",
"spacegroup": 206
},
{
"id": "mp-760264",
"created_at": "2022-09-04T14:41:58.657476Z",
"structure_string": "Li6 Co2 O4 F2\n1.0\n5.187009 -0.355374 0.072692\n0.050119 5.359695 0.108326\n-0.095691 -2.770565 5.199111\nLi Co O F\n6 2 4 2\ndirect\n0.067526 0.232159 0.513126 Li\n0.932301 0.768160 0.487316 Li\n0.149623 0.800271 0.003928 Li\n0.850277 0.199694 0.996082 Li\n0.401208 0.985033 0.698156 Li\n0.599015 0.015091 0.301824 Li\n0.616558 0.474654 0.693117 Co\n0.383487 0.525224 0.306862 Co\n0.252766 0.874036 0.341766 O\n0.747202 0.125846 0.658678 O\n0.272617 0.586406 0.659569 O\n0.727324 0.413249 0.340095 O\n0.220183 0.184162 0.005018 F\n0.779914 0.816013 0.994463 F\n",
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"elements": [
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"O",
"F"
],
"chemical_system": "Co-F-Li-O",
"density": 2.969795232483648,
"density_atomic": 0.09574640215508964,
"volume": 146.21959347697322,
"volume_molar": 6.289678384202218,
"formula_full": "Li6 Co2 O4 F2",
"formula_reduced": "Li3CoO2F",
"formula_anonymous": "ABC2D3",
"energy": -78.25814066000001,
"energy_per_atom": -5.5898671900000005,
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"updated_at": "2021-11-28T01:35:31.450000Z",
"spacegroup": 2
},
{
"id": "mp-1173277",
"created_at": "2022-09-04T14:41:59.060386Z",
"structure_string": "Sr8 Li4 La8 Ru4 O32\n1.0\n5.774626 0.226512 -1.606359\n-0.023411 5.791632 -1.648177\n0.053966 0.173620 26.611219\nSr Li La Ru O\n8 4 8 4 32\ndirect\n0.114213 0.090787 0.565715 Sr\n0.152289 0.625253 0.682586 Sr\n0.146823 0.630789 0.182768 Sr\n0.870183 0.355720 0.818839 Sr\n0.603608 0.620816 0.069037 Sr\n0.882130 0.898207 0.932580 Sr\n0.866665 0.350658 0.318581 Sr\n0.887706 0.906677 0.433230 Sr\n0.228081 0.247597 0.746136 Li\n0.499062 0.980207 0.996645 Li\n0.247255 0.264345 0.253037 Li\n0.497044 0.991740 0.497357 Li\n0.348928 0.883636 0.816224 La\n0.140207 0.107772 0.067004 La\n0.396728 0.360807 0.934497 La\n0.358817 0.886776 0.316922 La\n0.388630 0.361095 0.433664 La\n0.623865 0.645824 0.570425 La\n0.602349 0.146290 0.685003 La\n0.615333 0.147072 0.185282 La\n0.759333 0.750791 0.751989 Ru\n0.994949 0.505275 0.000083 Ru\n0.756945 0.746622 0.251414 Ru\n0.998808 0.501462 0.499798 Ru\n0.011172 0.520000 0.754148 O\n0.975692 0.986842 0.755836 O\n0.036842 0.552854 0.579686 O\n0.223502 0.216693 0.660817 O\n0.991780 0.498032 0.250185 O\n0.983024 0.975658 0.257474 O\n0.284623 0.280412 0.845715 O\n0.462659 0.960229 0.905960 O\n0.227350 0.232449 0.495369 O\n0.252286 0.708202 0.507798 O\n0.052075 0.543457 0.079937 O\n0.217965 0.217654 0.156353 O\n0.530825 0.526589 0.745904 O\n0.498195 0.994513 0.750867 O\n0.286878 0.284970 0.344382 O\n0.465055 0.961825 0.406277 O\n0.248649 0.247717 0.999687 O\n0.231020 0.728554 0.006680 O\n0.554897 0.021504 0.595345 O\n0.698920 0.700243 0.668362 O\n0.518780 0.527728 0.246398 O\n0.506197 0.005411 0.251900 O\n0.800641 0.809070 0.830576 O\n0.953264 0.451304 0.920648 O\n0.757433 0.287131 0.492757 O\n0.768725 0.764502 0.503575 O\n0.537180 0.035681 0.096166 O\n0.699478 0.706949 0.171602 O\n0.801971 0.807886 0.331195 O\n0.952402 0.458651 0.420757 O\n0.773328 0.270531 0.993422 O\n0.752023 0.745318 0.000187 O\n",
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"elements": [
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],
"chemical_system": "La-Li-O-Ru-Sr",
"density": 5.1293531729517206,
"density_atomic": 0.06276048682453211,
"volume": 892.2811602237359,
"volume_molar": 9.595433472077591,
"formula_full": "Sr8 Li4 La8 Ru4 O32",
"formula_reduced": "Sr2LiLa2RuO8",
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"energy": -415.10144573,
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"updated_at": "2021-11-28T01:35:38.360000Z",
"spacegroup": 1
},
{
"id": "mp-1179994",
"created_at": "2022-09-04T14:42:00.065789Z",
"structure_string": "Na6 H36 C6 S6 N6 O18\n1.0\n6.152106 -8.792638 0.000000\n6.152106 8.792638 0.000000\n-6.414400 0.000000 8.603160\nNa H C S N O\n6 36 6 6 6 18\ndirect\n0.197847 0.541838 0.983212 Na\n0.983212 0.197847 0.541838 Na\n0.541838 0.983212 0.197847 Na\n0.802153 0.458162 0.016788 Na\n0.016788 0.802153 0.458162 Na\n0.458162 0.016788 0.802153 Na\n0.193083 0.861705 0.176471 H\n0.176471 0.193083 0.861704 H\n0.861704 0.176471 0.193083 H\n0.806917 0.138296 0.823529 H\n0.823529 0.806917 0.138296 H\n0.138296 0.823529 0.806917 H\n0.888645 0.652515 0.870947 H\n0.870947 0.888645 0.652515 H\n0.652515 0.870947 0.888645 H\n0.111355 0.347485 0.129053 H\n0.129053 0.111355 0.347485 H\n0.347485 0.129053 0.111355 H\n0.288370 0.564632 0.298195 H\n0.298195 0.288370 0.564632 H\n0.564632 0.298195 0.288370 H\n0.711630 0.435368 0.701805 H\n0.701805 0.711630 0.435368 H\n0.435368 0.701805 0.711630 H\n0.407741 0.739052 0.423015 H\n0.423015 0.407741 0.739052 H\n0.739052 0.423015 0.407741 H\n0.592259 0.260948 0.576985 H\n0.576985 0.592259 0.260948 H\n0.260948 0.576985 0.592259 H\n0.994092 0.491534 0.684541 H\n0.684541 0.994092 0.491534 H\n0.491534 0.684541 0.994092 H\n0.005908 0.508466 0.315459 H\n0.315459 0.005908 0.508466 H\n0.508466 0.315459 0.005908 H\n0.898970 0.375629 0.717219 H\n0.717219 0.898970 0.375629 H\n0.375629 0.717219 0.898970 H\n0.101030 0.624371 0.282781 H\n0.282781 0.101030 0.624371 H\n0.624371 0.282781 0.101030 H\n0.280806 0.291967 0.146735 C\n0.146735 0.280806 0.291967 C\n0.291967 0.146735 0.280806 C\n0.719194 0.708033 0.853265 C\n0.853265 0.719194 0.708033 C\n0.708033 0.853265 0.719194 C\n0.299273 0.324371 0.007444 S\n0.007444 0.299273 0.324371 S\n0.324371 0.007444 0.299273 S\n0.700727 0.675629 0.992556 S\n0.992556 0.700727 0.675629 S\n0.675629 0.992556 0.700727 S\n0.186779 0.328145 0.197859 N\n0.197859 0.186779 0.328145 N\n0.328145 0.197859 0.186779 N\n0.813221 0.671855 0.802141 N\n0.802141 0.813221 0.671855 N\n0.671855 0.802141 0.813221 N\n0.008471 0.570672 0.000884 O\n0.000884 0.008471 0.570672 O\n0.570672 0.000884 0.008471 O\n0.991529 0.429328 0.999116 O\n0.999116 0.991529 0.429328 O\n0.429328 0.999116 0.991529 O\n0.313906 0.669807 0.319495 O\n0.319495 0.313906 0.669807 O\n0.669807 0.319495 0.313906 O\n0.686094 0.330193 0.680505 O\n0.680505 0.686094 0.330193 O\n0.330193 0.680505 0.686094 O\n0.985164 0.403061 0.697829 O\n0.697829 0.985164 0.403061 O\n0.403061 0.697829 0.985164 O\n0.014836 0.596939 0.302171 O\n0.302171 0.014836 0.596939 O\n0.596939 0.302171 0.014836 O\n",
"nsites": 78,
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"volume": 930.7456144078941,
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"formula_full": "Na6 H36 C6 S6 N6 O18",
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"energy": -405.97410949,
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"updated_at": "2021-11-28T01:35:34.795000Z",
"spacegroup": 148
},
{
"id": "mp-1227709",
"created_at": "2022-09-04T14:42:00.083329Z",
"structure_string": "Bi2 P6 Pb6 O24\n1.0\n7.479506 5.293678 0.000000\n-7.479506 5.293678 0.000000\n0.000000 5.280523 7.451647\nBi P Pb O\n2 6 6 24\ndirect\n0.501837 0.833685 0.000679 Bi\n0.833685 0.501837 0.500679 Bi\n0.625323 0.751057 0.624898 P\n0.869227 0.249130 0.870040 P\n0.751057 0.625323 0.124898 P\n0.249130 0.869227 0.370040 P\n0.124647 0.381105 0.255158 P\n0.381105 0.124647 0.755158 P\n0.348903 0.494831 0.507422 Pb\n0.145296 0.645727 0.847416 Pb\n0.009544 0.004041 0.644135 Pb\n0.494831 0.348903 0.007422 Pb\n0.645727 0.145296 0.347416 Pb\n0.004041 0.009544 0.144135 Pb\n0.647000 0.798997 0.769259 O\n0.066100 0.401841 0.739159 O\n0.432600 0.684923 0.659136 O\n0.830749 0.080524 0.847367 O\n0.798997 0.647000 0.269259 O\n0.401841 0.066100 0.239159 O\n0.684923 0.432600 0.159136 O\n0.080524 0.830749 0.347367 O\n0.158191 0.346013 0.415171 O\n0.363698 0.936321 0.812129 O\n0.267012 0.575590 0.091316 O\n0.249269 0.144512 0.689740 O\n0.832999 0.194440 0.064158 O\n0.665485 0.593195 0.647717 O\n0.747041 0.321647 0.827983 O\n0.760539 0.916962 0.437116 O\n0.194440 0.832999 0.564158 O\n0.593195 0.665485 0.147717 O\n0.321647 0.747041 0.327983 O\n0.916962 0.760539 0.937116 O\n0.346013 0.158191 0.915171 O\n0.936321 0.363698 0.312129 O\n0.575590 0.267012 0.591316 O\n0.144512 0.249269 0.189740 O\n",
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