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{
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{
"id": "mp-769021",
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"structure_string": "Na16 Cu8 O16\n1.0\n5.707630 0.000000 0.000000\n0.000000 8.765892 0.000000\n0.000000 0.497702 11.480106\nNa Cu O\n16 8 16\ndirect\n0.530656 0.146205 0.025127 Na\n0.894299 0.485862 0.073179 Na\n0.573611 0.807963 0.134052 Na\n0.352858 0.435857 0.210710 Na\n0.649633 0.054287 0.292013 Na\n0.447420 0.685059 0.372220 Na\n0.450254 0.337805 0.485556 Na\n0.097267 0.009020 0.424776 Na\n0.597267 0.990980 0.575224 Na\n0.950254 0.662195 0.514444 Na\n0.947420 0.314941 0.627780 Na\n0.149633 0.945713 0.707987 Na\n0.852858 0.564143 0.789290 Na\n0.073611 0.192037 0.865948 Na\n0.394299 0.514138 0.926821 Na\n0.030656 0.853795 0.974873 Na\n0.081761 0.166695 0.117857 Cu\n0.055137 0.886176 0.214726 Cu\n0.967870 0.612766 0.283501 Cu\n0.895618 0.334980 0.375452 Cu\n0.395618 0.665020 0.624548 Cu\n0.467870 0.387234 0.716499 Cu\n0.555137 0.113824 0.785274 Cu\n0.581761 0.833305 0.882143 Cu\n0.222025 0.333411 0.041312 O\n0.838273 0.021523 0.112163 O\n0.283285 0.046218 0.222326 O\n0.221597 0.699802 0.192882 O\n0.720695 0.462795 0.265788 O\n0.804536 0.806245 0.327404 O\n0.154010 0.469664 0.387436 O\n0.778962 0.168326 0.458645 O\n0.278962 0.831674 0.541355 O\n0.654010 0.530336 0.612564 O\n0.304536 0.193755 0.672596 O\n0.220695 0.537205 0.734212 O\n0.721597 0.300198 0.807118 O\n0.783285 0.953782 0.777674 O\n0.338273 0.978477 0.887837 O\n0.722025 0.666589 0.958688 O\n",
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},
{
"id": "mp-995190",
"created_at": "2022-09-04T14:43:01.193213Z",
"structure_string": "K2 Ca2 Si2 H2 O8\n1.0\n7.539157 0.000000 0.000000\n0.000000 5.608103 0.000000\n0.000000 2.707492 4.966208\nK Ca Si H O\n2 2 2 2 8\ndirect\n0.766822 0.354196 0.279194 K\n0.266822 0.645804 0.720806 K\n0.515062 0.995191 0.992959 Ca\n0.015062 0.004809 0.007041 Ca\n0.754580 0.681091 0.624551 Si\n0.254580 0.318909 0.375449 Si\n0.997463 0.959899 0.535119 H\n0.497463 0.040101 0.464881 H\n0.761978 0.348988 0.784057 O\n0.261978 0.651012 0.215943 O\n0.759763 0.812418 0.294403 O\n0.259763 0.187582 0.705597 O\n0.589626 0.808867 0.718045 O\n0.089626 0.191133 0.281955 O\n0.937705 0.808431 0.706353 O\n0.437705 0.191569 0.293647 O\n",
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"density": 2.724697961961828,
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"formula_full": "K2 Ca2 Si2 H2 O8",
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{
"id": "mp-685174",
"created_at": "2022-09-04T14:43:01.520442Z",
"structure_string": "In64 Br96\n1.0\n13.229480 0.000000 0.000000\n0.000000 13.344534 0.000000\n0.000000 0.067146 33.051302\nIn Br\n64 96\ndirect\n0.939664 0.593417 0.870807 In\n0.939990 0.593773 0.371175 In\n0.938319 0.752103 0.514651 In\n0.932808 0.375255 0.965477 In\n0.933806 0.372247 0.464761 In\n0.900019 0.718109 0.725400 In\n0.901879 0.719793 0.224098 In\n0.863070 0.056097 0.664374 In\n0.863697 0.055288 0.165505 In\n0.861795 0.054766 0.580578 In\n0.860129 0.054614 0.081844 In\n0.788218 0.735878 0.871776 In\n0.788027 0.736223 0.371430 In\n0.770371 0.421034 0.624512 In\n0.772510 0.424872 0.123834 In\n0.729452 0.080415 0.873402 In\n0.729851 0.078875 0.374614 In\n0.711878 0.764030 0.621430 In\n0.715221 0.761039 0.120583 In\n0.638073 0.444837 0.831504 In\n0.638257 0.445425 0.330715 In\n0.632643 0.444366 0.915488 In\n0.636091 0.444185 0.414507 In\n0.603590 0.773707 0.975643 In\n0.598997 0.780800 0.475311 In\n0.566140 0.129445 0.218530 In\n0.565565 0.128754 0.714814 In\n0.561947 0.747145 0.764845 In\n0.562012 0.747226 0.264886 In\n0.559968 0.906542 0.621258 In\n0.561049 0.901013 0.122533 In\n0.549907 0.155286 0.025098 In\n0.439990 0.406227 0.628825 In\n0.439664 0.406583 0.129193 In\n0.438319 0.247897 0.485349 In\n0.433806 0.627753 0.535239 In\n0.432808 0.624745 0.034523 In\n0.401879 0.280207 0.775902 In\n0.400019 0.281891 0.274600 In\n0.363697 0.944712 0.834495 In\n0.363070 0.943903 0.335626 In\n0.360129 0.945386 0.918156 In\n0.361795 0.945234 0.419422 In\n0.288027 0.263777 0.628570 In\n0.288218 0.264122 0.128224 In\n0.272510 0.575128 0.876166 In\n0.270371 0.578966 0.375488 In\n0.229851 0.921125 0.625386 In\n0.229452 0.919585 0.126598 In\n0.215221 0.238961 0.879417 In\n0.211878 0.235970 0.378570 In\n0.138257 0.554575 0.669285 In\n0.138073 0.555163 0.168496 In\n0.136091 0.555815 0.585493 In\n0.132643 0.555634 0.084512 In\n0.098997 0.219200 0.524689 In\n0.103590 0.226293 0.024357 In\n0.066140 0.870555 0.781470 In\n0.065565 0.871246 0.285186 In\n0.062012 0.252774 0.735114 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Br\n0.697167 0.639524 0.560967 Br\n0.692782 0.637039 0.061061 Br\n0.698675 0.639865 0.683686 Br\n0.698332 0.640065 0.183807 Br\n0.680272 0.270249 0.947565 Br\n0.674748 0.271178 0.448963 Br\n0.660393 0.265024 0.801277 Br\n0.660888 0.265044 0.301452 Br\n0.589981 0.099243 0.618373 Br\n0.592397 0.096984 0.121791 Br\n0.592292 0.713313 0.874407 Br\n0.591705 0.712464 0.374265 Br\n0.566895 0.374097 0.688176 Br\n0.565918 0.373481 0.188565 Br\n0.554991 0.387059 0.564486 Br\n0.557278 0.385831 0.065078 Br\n0.539873 0.984830 0.802620 Br\n0.539143 0.984301 0.302986 Br\n0.540866 0.992657 0.946474 Br\n0.537101 0.000025 0.450339 Br\n0.462819 0.499881 0.299617 Br\n0.463193 0.499900 0.799534 Br\n0.460874 0.484669 0.447305 Br\n0.459738 0.489344 0.947205 Br\n0.443509 0.886249 0.186013 Br\n0.444809 0.886939 0.685473 Br\n0.433559 0.874041 0.561745 Br\n0.436281 0.879433 0.061561 Br\n0.408753 0.210822 0.874992 Br\n0.408172 0.212460 0.375704 Br\n0.410090 0.599073 0.631500 Br\n0.410860 0.599011 0.131614 Br\n0.339602 0.764972 0.448738 Br\n0.334749 0.766448 0.948937 Br\n0.325414 0.771211 0.800895 Br\n0.325393 0.771303 0.301055 Br\n0.301378 0.140112 0.566412 Br\n0.304368 0.140616 0.065965 Br\n0.302633 0.138968 0.689003 Br\n0.303069 0.139647 0.188945 Br\n0.259712 0.444927 0.543137 Br\n0.259526 0.445382 0.043256 Br\n0.256516 0.441625 0.711848 Br\n0.256325 0.441674 0.211649 Br\n0.243265 0.058302 0.461862 Br\n0.238748 0.051192 0.962238 Br\n0.239274 0.055480 0.792504 Br\n0.240230 0.055283 0.293059 Br\n0.192782 0.362961 0.938939 Br\n0.197167 0.360476 0.439033 Br\n0.198332 0.359935 0.816193 Br\n0.198675 0.360135 0.316314 Br\n0.174748 0.728822 0.551037 Br\n0.180272 0.729751 0.052435 Br\n0.160888 0.734956 0.698548 Br\n0.160393 0.734976 0.198723 Br\n0.092397 0.903016 0.878209 Br\n0.089981 0.900757 0.381627 Br\n0.091705 0.287536 0.625735 Br\n0.092292 0.286687 0.125593 Br\n0.065918 0.626519 0.811435 Br\n0.066895 0.625903 0.311824 Br\n0.057278 0.614169 0.934922 Br\n0.054991 0.612941 0.435514 Br\n0.039143 0.015699 0.697014 Br\n0.039873 0.015170 0.197380 Br\n0.037101 0.999975 0.549661 Br\n0.040866 0.007343 0.053526 Br\n",
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"formula_full": "In64 Br96",
"formula_reduced": "In2Br3",
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"spacegroup": 4
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{
"id": "mp-1643412",
"created_at": "2022-09-04T14:43:03.141335Z",
"structure_string": "Li4 Fe2 Co4 O12\n1.0\n2.682655 4.508773 -0.009878\n-0.012968 -0.014550 10.208311\n5.152435 0.137422 -0.005860\nLi Fe Co O\n4 2 4 12\ndirect\n0.138841 0.751297 0.500307 Li\n0.367672 0.251547 0.488086 Li\n0.635949 0.748972 0.506156 Li\n0.860893 0.248659 0.499970 Li\n0.993741 0.001640 0.015112 Fe\n0.503830 0.501521 0.986781 Fe\n0.333981 0.998314 0.336744 Co\n0.660093 0.000683 0.670509 Co\n0.839893 0.499778 0.328107 Co\n0.163829 0.499293 0.665035 Co\n0.161242 0.595013 0.988037 O\n0.338793 0.092461 0.010908 O\n0.639993 0.905506 0.039973 O\n0.861299 0.403035 0.961127 O\n0.962665 0.889800 0.363432 O\n0.177552 0.394236 0.346556 O\n0.464550 0.604686 0.359181 O\n0.674358 0.113561 0.350983 O\n0.037635 0.103385 0.642586 O\n0.320885 0.894130 0.652726 O\n0.535537 0.389415 0.636828 O\n0.826768 0.613069 0.650857 O\n",
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{
"id": "mp-648805",
"created_at": "2022-09-04T14:43:04.339731Z",
"structure_string": "Os14 C38 S2 O38\n1.0\n11.708578 0.000000 0.000000\n0.000000 10.200057 0.000000\n0.000000 0.125490 12.960504\nOs C S O\n14 38 2 38\ndirect\n0.283741 0.869120 0.640567 Os\n0.618713 0.097380 0.187628 Os\n0.477659 0.587998 0.873785 Os\n0.843931 0.185483 0.147988 Os\n0.314753 0.605318 0.716012 Os\n0.118713 0.902620 0.812372 Os\n0.343931 0.814517 0.852012 Os\n0.008943 0.239618 0.295968 Os\n0.814753 0.394682 0.283988 Os\n0.088205 0.689770 0.667844 Os\n0.588205 0.310230 0.332156 Os\n0.977659 0.412002 0.126215 Os\n0.508943 0.760382 0.704032 Os\n0.783741 0.130880 0.359433 Os\n0.805296 0.573477 0.241663 C\n0.614354 0.363036 0.470023 C\n0.951331 0.781844 0.635361 C\n0.353344 0.533742 0.587222 C\n0.060780 0.282700 0.431409 C\n0.463276 0.122375 0.149062 C\n0.158885 0.973971 0.941125 C\n0.114354 0.636964 0.529977 C\n0.865305 0.967659 0.357715 C\n0.658885 0.026029 0.058875 C\n0.591230 0.922484 0.710479 C\n0.911530 0.018878 0.130705 C\n0.083889 0.072115 0.759336 C\n0.056178 0.569779 0.162568 C\n0.853344 0.466258 0.412778 C\n0.560780 0.717300 0.568591 C\n0.583614 0.649344 0.973688 C\n0.861584 0.202848 0.002975 C\n0.503433 0.462491 0.294284 C\n0.411530 0.981122 0.869295 C\n0.963276 0.877625 0.850938 C\n0.091230 0.077516 0.289521 C\n0.003433 0.537509 0.705716 C\n0.361584 0.797152 0.997025 C\n0.332199 0.819617 0.505300 C\n0.647237 0.676702 0.745862 C\n0.556178 0.430221 0.837432 C\n0.898863 0.500934 0.020525 C\n0.305296 0.426523 0.758337 C\n0.655510 0.047902 0.425111 C\n0.832199 0.180383 0.494700 C\n0.451331 0.218156 0.364639 C\n0.083614 0.350656 0.026312 C\n0.365305 0.032341 0.642285 C\n0.155510 0.952098 0.574889 C\n0.147237 0.323298 0.254138 C\n0.398863 0.499066 0.979475 C\n0.583889 0.927885 0.240664 C\n0.174776 0.671086 0.843284 S\n0.674776 0.328914 0.156716 S\n0.409228 0.134114 0.634676 O\n0.867241 0.834217 0.609892 O\n0.850696 0.554271 0.953676 O\n0.669514 0.981078 0.977138 O\n0.372301 0.483188 0.508405 O\n0.455459 0.555440 0.265849 O\n0.597133 0.688994 0.488508 O\n0.368648 0.134101 0.123863 O\n0.239633 0.364668 0.244834 O\n0.627907 0.394094 0.555201 O\n0.739633 0.635332 0.755166 O\n0.355122 0.798310 0.420003 O\n0.909228 0.865886 0.365324 O\n0.127907 0.605906 0.444799 O\n0.586168 0.993478 0.473858 O\n0.144402 0.982003 0.282715 O\n0.855122 0.201690 0.579997 O\n0.869033 0.201958 0.913020 O\n0.367241 0.165783 0.390108 O\n0.103565 0.665510 0.184375 O\n0.948635 0.914331 0.116984 O\n0.369033 0.798042 0.086980 O\n0.955459 0.444560 0.734151 O\n0.350696 0.445729 0.046324 O\n0.872301 0.516812 0.491595 O\n0.644851 0.689110 0.036642 O\n0.144851 0.310890 0.963358 O\n0.086168 0.006522 0.526142 O\n0.868648 0.865899 0.876137 O\n0.169514 0.018922 0.022862 O\n0.562126 0.823833 0.271725 O\n0.797880 0.684901 0.221227 O\n0.448635 0.085669 0.883016 O\n0.603565 0.334490 0.815625 O\n0.097133 0.311006 0.511492 O\n0.062126 0.176167 0.728275 O\n0.644402 0.017997 0.717285 O\n0.297880 0.315099 0.778773 O\n",
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{
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"energy_per_atom": -5.853754341,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.73726046,
"band_gap": 4.2384,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0055954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.004000Z",
"spacegroup": 4
}
]
}