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{
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{
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Cd\n0.905615 0.094385 0.238369 Cd\n0.446247 0.892494 0.000000 Cd\n0.545551 0.656439 0.224029 Cd\n0.656439 0.545551 0.775971 Cd\n0.261854 0.523708 0.345330 Cd\n0.178859 0.357718 0.243085 Cd\n0.238394 0.619197 0.838742 Cd\n0.454449 0.343561 0.775971 Cd\n0.545551 0.889112 0.775971 Cd\n0.000000 0.849671 0.000000 Cd\n0.188770 0.094385 0.761631 Cd\n0.420428 0.420428 0.500000 Cd\n0.000000 0.393360 0.000000 Cd\n0.000000 0.500000 0.753802 Cd\n0.619197 0.380803 0.161258 Cd\n0.000000 0.150329 0.000000 Cd\n0.110888 0.454449 0.224029 Cd\n0.523708 0.261854 0.345330 Cd\n0.408148 0.129143 0.500000 Cd\n0.889112 0.545551 0.775971 Cd\n0.316660 0.233221 0.000000 Cd\n0.500000 0.000000 0.753802 Cd\n0.129143 0.720994 0.500000 Cd\n0.727004 0.863502 0.500000 Cd\n0.380803 0.619197 0.161258 Cd\n0.720994 0.591852 0.500000 Cd\n0.393360 0.000000 0.000000 Cd\n0.916560 0.233221 0.000000 Cd\n0.766779 0.083440 0.000000 Cd\n0.357718 0.178859 0.756915 Cd\n0.849671 0.849671 0.000000 Cd\n0.272996 0.136498 0.500000 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"elements": [
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],
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"density": 6.827834141102784,
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"formula_full": "Na26 Cd141",
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"updated_at": "2021-11-28T01:38:07.081000Z",
"spacegroup": 191
},
{
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"created_at": "2022-09-04T14:47:20.219614Z",
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0.764303 H\n0.348514 0.328111 0.735697 H\n0.151486 0.328111 0.235697 H\n0.651486 0.671889 0.264303 H\n0.958998 0.681786 0.685233 H\n0.458998 0.318214 0.814767 H\n0.041002 0.318214 0.314767 H\n0.541002 0.681786 0.185233 H\n0.207858 0.617568 0.995733 H\n0.707858 0.382432 0.504267 H\n0.792142 0.382432 0.004267 H\n0.292142 0.617568 0.495733 H\n0.045555 0.688185 0.946077 H\n0.545555 0.311815 0.553923 H\n0.954445 0.311815 0.053923 H\n0.454445 0.688185 0.446077 H\n0.645876 0.505318 0.997732 H\n0.145876 0.494682 0.502268 H\n0.354124 0.494682 0.002268 H\n0.854124 0.505318 0.497732 H\n0.667426 0.576844 0.892586 H\n0.167426 0.423156 0.607414 H\n0.332574 0.423156 0.107414 H\n0.832574 0.576844 0.392586 H\n0.767947 0.060954 0.515699 C\n0.267947 0.939046 0.984301 C\n0.232053 0.939046 0.484301 C\n0.732053 0.060954 0.015699 C\n0.353706 0.646353 0.752096 C\n0.853706 0.353647 0.747904 C\n0.646294 0.353647 0.247904 C\n0.146294 0.646353 0.252096 C\n0.716601 0.928306 0.529345 S\n0.216601 0.071694 0.970655 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O\n0.163381 0.690647 0.941212 O\n0.663381 0.309353 0.558788 O\n0.836619 0.309353 0.058788 O\n0.336619 0.690647 0.441212 O\n0.649045 0.495248 0.945273 O\n0.149045 0.504752 0.554727 O\n0.350955 0.504752 0.054727 O\n0.850955 0.495248 0.445273 O\n",
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"density": 1.8088701961800298,
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"volume_molar": 5.843821355664158,
"formula_full": "Cu4 H80 C8 S12 N32 O32",
"formula_reduced": "CuH20C2S3(NO)8",
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"energy": -955.44592005,
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"updated_at": "2021-11-28T01:38:03.174000Z",
"spacegroup": 14
},
{
"id": "mp-765292",
"created_at": "2022-09-04T14:45:11.047362Z",
"structure_string": "Li24 Ni24 P24 O96\n1.0\n4.943629 -8.562616 0.000000\n4.943629 8.562616 0.000000\n0.000000 0.000000 23.360698\nLi Ni P O\n24 24 24 96\ndirect\n0.021648 0.980271 0.696101 Li\n0.028229 0.573987 0.036936 Li\n0.053842 0.461330 0.195037 Li\n0.043650 0.481139 0.849261 Li\n0.407488 0.946158 0.861703 Li\n0.437489 0.956350 0.515928 Li\n0.019729 0.041378 0.029434 Li\n0.041378 0.021648 0.862768 Li\n0.545759 0.971771 0.703602 Li\n0.426013 0.454241 0.370269 Li\n0.518861 0.562511 0.182594 Li\n0.538670 0.592512 0.528370 Li\n0.461330 0.407488 0.028370 Li\n0.481139 0.437489 0.682594 Li\n0.573987 0.545759 0.870269 Li\n0.454241 0.028229 0.203602 Li\n0.958622 0.978352 0.362768 Li\n0.980271 0.958622 0.529434 Li\n0.562511 0.043650 0.015928 Li\n0.592512 0.053842 0.361703 Li\n0.956350 0.518861 0.349261 Li\n0.946158 0.538670 0.695037 Li\n0.971771 0.426013 0.536936 Li\n0.978352 0.019729 0.196101 Li\n0.110067 0.825646 0.271648 Ni\n0.087709 0.761987 0.923108 Ni\n0.127286 0.759474 0.596486 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O\n0.482802 0.145006 0.187277 O\n0.479802 0.150599 0.438003 O\n0.480032 0.150821 0.687806 O\n0.478760 0.150592 0.937398 O\n0.662204 0.517198 0.187277 O\n0.670797 0.520198 0.438003 O\n0.670790 0.519968 0.687806 O\n0.671832 0.521240 0.937398 O\n0.541033 0.120413 0.056355 O\n0.530356 0.116569 0.314209 O\n0.537404 0.117289 0.812473 O\n0.537372 0.117269 0.562484 O\n0.924421 0.674658 0.021351 O\n0.912940 0.642574 0.269319 O\n0.904917 0.634121 0.106451 O\n0.919752 0.658077 0.769865 O\n0.916812 0.652484 0.355171 O\n0.919712 0.658075 0.519816 O\n0.918202 0.656173 0.605488 O\n0.918206 0.656163 0.855545 O\n0.879587 0.420620 0.056355 O\n0.883431 0.413786 0.314209 O\n0.882731 0.420103 0.562484 O\n0.882711 0.420115 0.812473 O\n0.854994 0.337796 0.187277 O\n0.849401 0.329203 0.438003 O\n0.849408 0.328168 0.937398 O\n0.849179 0.329210 0.687806 O\n0.750237 0.075579 0.021351 O\n0.729205 0.095083 0.106451 O\n0.729634 0.087060 0.269319 O\n0.738363 0.080288 0.519816 O\n0.735672 0.083188 0.355171 O\n0.737970 0.081798 0.605488 O\n0.738325 0.080248 0.769865 O\n0.737958 0.081794 0.855545 O\n0.000000 0.000000 0.442446 F\n0.000000 0.000000 0.337785 F\n0.000000 0.000000 0.563477 F\n0.000000 0.000000 0.688264 F\n0.000000 0.000000 0.813361 F\n0.000000 0.000000 0.939646 F\n",
"nsites": 168,
"nelements": 5,
"elements": [
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"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.021200623473035,
"density_atomic": 0.06715726935314946,
"volume": 2501.5906932809403,
"volume_molar": 8.96722099931179,
"formula_full": "Sr40 P24 Br2 O96 F6",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -1256.84533233,
"energy_per_atom": -7.48122221625,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1187.05333233,
"band_gap": 4.5981,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001708,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:05.905000Z",
"spacegroup": 143
},
{
"id": "mp-535004",
"created_at": "2022-09-04T14:46:12.770333Z",
"structure_string": "Zn8 P12 H76 C16 N8 O48\n1.0\n19.556891 0.001220 -0.212036\n0.002567 9.870071 0.171127\n-4.791828 -1.756238 8.553523\nZn P H C N O\n8 12 76 16 8 48\ndirect\n0.051143 0.376199 0.358229 Zn\n0.127481 0.876815 0.356531 Zn\n0.372519 0.123185 0.643469 Zn\n0.448857 0.623801 0.641771 Zn\n0.551653 0.374746 0.357541 Zn\n0.627907 0.874063 0.359741 Zn\n0.872093 0.125937 0.640259 Zn\n0.948347 0.625254 0.642459 Zn\n0.005478 0.683521 0.380983 P\n0.022167 0.757930 0.000788 P\n0.185103 0.183206 0.380504 P\n0.314897 0.816794 0.619496 P\n0.494522 0.316479 0.619017 P\n0.503767 0.679610 0.375815 P\n0.477833 0.242070 0.999212 P\n0.522971 0.742090 0.999606 P\n0.684142 0.179940 0.375276 P\n0.815858 0.820060 0.624724 P\n0.996233 0.320390 0.624185 P\n0.977029 0.257910 0.000394 P\n0.055565 0.364021 0.880326 H\n0.044848 0.885050 0.762468 H\n0.035414 0.041464 0.708276 H\n0.054444 0.908080 0.609064 H\n0.163484 0.019690 0.946264 H\n0.172414 0.606679 0.850388 H\n0.162048 0.195163 0.790671 H\n0.180097 0.890304 0.822318 H\n0.153323 0.559615 0.656045 H\n0.173482 0.067619 0.657044 H\n0.232207 0.388474 0.827510 H\n0.229202 0.691501 0.787549 H\n0.250836 0.112247 0.852691 H\n0.004023 0.034229 0.999430 H\n0.308754 0.521844 0.949373 H\n0.125006 0.144791 0.126469 H\n0.162889 0.616343 0.231228 H\n0.179244 0.459849 0.284175 H\n0.251823 0.407838 0.613581 H\n0.248177 0.592162 0.386419 H\n0.320756 0.540151 0.715825 H\n0.337111 0.383657 0.768772 H\n0.374994 0.855209 0.873531 H\n0.191246 0.478156 0.050627 H\n0.495977 0.965771 0.000570 H\n0.249164 0.887753 0.147309 H\n0.270798 0.308499 0.212451 H\n0.267793 0.611526 0.172490 H\n0.326518 0.932381 0.342956 H\n0.346677 0.440385 0.343955 H\n0.319903 0.109696 0.177682 H\n0.337952 0.804837 0.209329 H\n0.327586 0.393321 0.149612 H\n0.505611 0.466028 0.001354 H\n0.336516 0.980310 0.053736 H\n0.562008 0.354649 0.873113 H\n0.445556 0.091920 0.390936 H\n0.547466 0.881326 0.766276 H\n0.537196 0.037705 0.713621 H\n0.464586 0.958536 0.291724 H\n0.455152 0.114950 0.237532 H\n0.555689 0.905966 0.611234 H\n0.444435 0.635979 0.119674 H\n0.665246 0.019010 0.948183 H\n0.676047 0.612024 0.853613 H\n0.664854 0.191375 0.790481 H\n0.682011 0.887432 0.826238 H\n0.655306 0.568836 0.657538 H\n0.675344 0.061694 0.657445 H\n0.730604 0.389759 0.821883 H\n0.734107 0.694910 0.792146 H\n0.753048 0.106666 0.852427 H\n0.809866 0.518104 0.944784 H\n0.615577 0.136349 0.118779 H\n0.664518 0.616831 0.239664 H\n0.682350 0.460976 0.294804 H\n0.748763 0.405662 0.606892 H\n0.751237 0.594338 0.393108 H\n0.817650 0.539024 0.705196 H\n0.835482 0.383169 0.760336 H\n0.884423 0.863651 0.881221 H\n0.690134 0.481896 0.055216 H\n0.746952 0.893334 0.147573 H\n0.765893 0.305090 0.207854 H\n0.769396 0.610241 0.178117 H\n0.824656 0.938306 0.342555 H\n0.844694 0.431164 0.342462 H\n0.817989 0.112569 0.173762 H\n0.835146 0.808625 0.209519 H\n0.823953 0.387976 0.146387 H\n0.834754 0.980990 0.051817 H\n0.944311 0.094034 0.388766 H\n0.962804 0.962295 0.286379 H\n0.952534 0.118674 0.233724 H\n0.937992 0.645351 0.126887 H\n0.994389 0.533972 0.998646 H\n0.153528 0.987403 0.827063 C\n0.186554 0.097025 0.778705 C\n0.200442 0.592291 0.777655 C\n0.259721 0.486304 0.830256 C\n0.240279 0.513696 0.169744 C\n0.299558 0.407709 0.222345 C\n0.313446 0.902975 0.221295 C\n0.346472 0.012597 0.172936 C\n0.655493 0.984794 0.829386 C\n0.688713 0.092473 0.779124 C\n0.703155 0.596992 0.779214 C\n0.759763 0.486354 0.826091 C\n0.740237 0.513646 0.173909 C\n0.796845 0.403008 0.220786 C\n0.811287 0.907527 0.220876 C\n0.844507 0.015206 0.170614 C\n0.066490 0.954535 0.720921 N\n0.294941 0.453485 0.726169 N\n0.205059 0.546515 0.273831 N\n0.433510 0.045465 0.279079 N\n0.568364 0.951316 0.723849 N\n0.792954 0.452423 0.718514 N\n0.707046 0.547577 0.281486 N\n0.931636 0.048684 0.276151 N\n0.025026 0.125522 0.991145 O\n0.028910 0.734035 0.850748 O\n0.071605 0.351974 0.796544 O\n0.026787 0.321251 0.510713 O\n0.043004 0.831481 0.404434 O\n0.061661 0.576195 0.377057 O\n0.027568 0.382173 0.010053 O\n0.126953 0.076704 0.377897 O\n0.159396 0.331274 0.403178 O\n0.104032 0.766445 0.148795 O\n0.229093 0.817880 0.498517 O\n0.180904 0.153468 0.212653 O\n0.319096 0.846532 0.787347 O\n0.270907 0.182120 0.501483 O\n0.395968 0.233555 0.851205 O\n0.340604 0.668726 0.596822 O\n0.373047 0.923296 0.622103 O\n0.472432 0.617827 0.989947 O\n0.523268 0.117663 0.988210 O\n0.438339 0.423805 0.622943 O\n0.456996 0.168519 0.595566 O\n0.530451 0.732513 0.850781 O\n0.473213 0.678749 0.489287 O\n0.428395 0.648026 0.203456 O\n0.574431 0.345011 0.786273 O\n0.519444 0.316695 0.497358 O\n0.471090 0.265965 0.149252 O\n0.541586 0.828720 0.403091 O\n0.563438 0.575023 0.383869 O\n0.474974 0.874478 0.008855 O\n0.530673 0.374593 0.009388 O\n0.628983 0.074462 0.383278 O\n0.659710 0.328845 0.403408 O\n0.604769 0.767090 0.149879 O\n0.728533 0.819526 0.511435 O\n0.673427 0.149245 0.202984 O\n0.826573 0.850755 0.797016 O\n0.771467 0.180474 0.488565 O\n0.895231 0.232910 0.850121 O\n0.840290 0.671155 0.596592 O\n0.871017 0.925538 0.616722 O\n0.969327 0.625407 0.990612 O\n0.936562 0.424977 0.616131 O\n0.958414 0.171280 0.596909 O\n0.980556 0.683305 0.502642 O\n0.925569 0.654989 0.213727 O\n0.969549 0.267487 0.149220 O\n0.976732 0.882337 0.011790 O\n",
"nsites": 168,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Zn",
"density": 2.0606600479097286,
"density_atomic": 0.10200873600610492,
"volume": 1646.9177697677353,
"volume_molar": 5.903553946242009,
"formula_full": "Zn8 P12 H76 C16 N8 O48",
"formula_reduced": "Zn2P3H19C4(NO6)2",
"formula_anonymous": "A2B2C3D4E12F19",
"energy": -993.23599502,
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"formation_energy": null,
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"energy_uncorrected": -957.37199502,
"band_gap": 4.8409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.850000Z",
"spacegroup": 2
}
]
}