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{
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O\n0.201887 0.253383 0.376017 O\n0.583912 0.794491 0.431718 O\n0.583912 0.705509 0.568282 O\n0.416088 0.205509 0.568282 O\n0.416088 0.294491 0.431718 O\n0.574717 0.801017 0.328894 O\n0.574717 0.698983 0.671106 O\n0.425283 0.198983 0.671106 O\n0.425283 0.301017 0.328894 O\n0.697318 0.891188 0.545798 O\n0.697318 0.608812 0.454202 O\n0.302682 0.108812 0.454202 O\n0.302682 0.391188 0.545798 O\n0.833867 0.914392 0.459405 O\n0.833867 0.585608 0.540595 O\n0.166133 0.085608 0.540595 O\n0.166133 0.414392 0.459405 O\n0.298571 0.524166 0.504769 O\n0.298571 0.975834 0.495231 O\n0.701429 0.475834 0.495231 O\n0.701429 0.024166 0.504769 O\n0.004895 0.862486 0.072925 O\n0.004895 0.637514 0.927075 O\n0.995105 0.137514 0.927075 O\n0.995105 0.362486 0.072925 O\n0.994768 0.870275 0.175616 O\n0.994768 0.629725 0.824384 O\n0.005232 0.129725 0.824384 O\n0.005232 0.370275 0.175616 O\n0.847135 0.771840 0.125512 O\n0.847135 0.728160 0.874488 O\n0.152865 0.228160 0.874488 O\n0.152865 0.271840 0.125512 O\n",
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"elements": [
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"Nd",
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"density": 2.612509562394731,
"density_atomic": 0.07314149039298325,
"volume": 2625.049051754342,
"volume_molar": 8.233549422692278,
"formula_full": "Na16 Nd8 N40 O128",
"formula_reduced": "Na2NdN5O16",
"formula_anonymous": "AB2C5D16",
"energy": -1271.77160409,
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"updated_at": "2021-11-28T01:37:19.643000Z",
"spacegroup": 13
},
{
"id": "mp-1214997",
"created_at": "2022-09-04T14:46:14.958893Z",
"structure_string": "C72 N84 Cl36\n1.0\n-10.538263 -6.957503 5.685066\n10.538263 -6.957503 -5.685066\n10.418823 6.957503 15.374898\nC N Cl\n72 84 36\ndirect\n0.386475 0.097996 0.619204 C\n0.613525 0.902004 0.380796 C\n0.978792 0.767271 0.880796 C\n0.021208 0.232729 0.119204 C\n0.591424 0.460941 0.136539 C\n0.408576 0.539059 0.863461 C\n0.824402 0.454885 0.363461 C\n0.175598 0.545115 0.636539 C\n0.699453 0.179670 0.024175 C\n0.300547 0.820330 0.975825 C\n0.655495 0.675278 0.475825 C\n0.344505 0.324722 0.524175 C\n0.918820 0.846830 0.371494 C\n0.081180 0.153170 0.628506 C\n0.975336 0.547326 0.128506 C\n0.024664 0.452674 0.871494 C\n0.913763 0.215833 0.423589 C\n0.086237 0.784167 0.576411 C\n0.292244 0.490174 0.076411 C\n0.707756 0.509826 0.923589 C\n0.844914 0.188723 0.128202 C\n0.155086 0.811277 0.871798 C\n0.560521 0.716711 0.371798 C\n0.439479 0.283289 0.628202 C\n0.290976 0.128392 0.520391 C\n0.709024 0.871608 0.479609 C\n0.108001 0.770585 0.979609 C\n0.891999 0.229415 0.020391 C\n0.581811 0.817882 0.071776 C\n0.418189 0.182118 0.928224 C\n0.246107 0.510035 0.428224 C\n0.753893 0.489965 0.571776 C\n0.357253 0.132094 0.021865 C\n0.642747 0.867906 0.978135 C\n0.610229 0.335389 0.478135 C\n0.389771 0.664611 0.521865 C\n0.884401 0.818057 0.115215 C\n0.115599 0.181943 0.884785 C\n0.202842 0.769186 0.384785 C\n0.797158 0.230814 0.615215 C\n0.143109 0.766336 0.481144 C\n0.856891 0.233664 0.518856 C\n0.785192 0.661965 0.018856 C\n0.214808 0.338035 0.981144 C\n0.443670 0.283782 0.131767 C\n0.556330 0.716218 0.868233 C\n0.652015 0.311903 0.368233 C\n0.347985 0.688097 0.631767 C\n0.998882 0.818612 0.476645 C\n0.001118 0.181388 0.523355 C\n0.841966 0.522236 0.023355 C\n0.158034 0.477764 0.976645 C\n0.666419 0.151122 0.128844 C\n0.333581 0.848878 0.871156 C\n0.522278 0.537575 0.371156 C\n0.477722 0.462425 0.628844 C\n0.212792 0.176291 0.424472 C\n0.787208 0.823709 0.575528 C\n0.251819 0.788321 0.075528 C\n0.748181 0.211679 0.924472 C\n0.507422 0.327925 0.029454 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"nsites": 192,
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"elements": [
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],
"chemical_system": "C-Cl-N",
"density": 1.7893662582862995,
"density_atomic": 0.06236227632467166,
"volume": 3078.784343926222,
"volume_molar": 9.656704525420812,
"formula_full": "C72 N84 Cl36",
"formula_reduced": "C6N7Cl3",
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"energy": -1464.1537332500002,
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"updated_at": "2021-11-28T01:37:30.197000Z",
"spacegroup": 15
},
{
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Se\n0.777092 0.242076 0.979627 Se\n0.355214 0.384883 0.033100 Se\n0.144786 0.884883 0.966900 Se\n0.644786 0.615117 0.966900 Se\n0.855214 0.115117 0.033100 Se\n0.253328 0.422513 0.097130 Se\n0.246672 0.922513 0.902870 Se\n0.746672 0.577487 0.902870 Se\n0.753328 0.077487 0.097130 Se\n0.352555 0.377394 0.210472 Se\n0.147445 0.877394 0.789528 Se\n0.647445 0.622606 0.789528 Se\n0.852555 0.122606 0.210472 Se\n0.249107 0.279906 0.232514 Se\n0.250893 0.779906 0.767486 Se\n0.750893 0.720094 0.767486 Se\n0.749107 0.220094 0.232514 Se\n0.316154 0.152736 0.202045 Se\n0.183846 0.652736 0.797955 Se\n0.683846 0.847264 0.797955 Se\n0.816154 0.347264 0.202045 Se\n0.190425 0.116408 0.090001 Se\n0.309575 0.616408 0.909999 Se\n0.809575 0.883592 0.909999 Se\n0.690425 0.383592 0.090001 Se\n0.145952 0.238121 0.036633 Se\n0.354048 0.738121 0.963367 Se\n0.854048 0.761879 0.963367 Se\n0.645952 0.261879 0.036633 Se\n0.401556 0.155628 0.047418 Se\n0.098444 0.655628 0.952582 Se\n0.598444 0.844372 0.952582 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F\n0.520560 0.447892 0.947427 F\n0.979440 0.947892 0.052573 F\n0.479440 0.552108 0.052573 F\n0.020560 0.052108 0.947427 F\n0.392535 0.351256 0.768162 F\n0.107465 0.851256 0.231838 F\n0.607465 0.648744 0.231838 F\n0.892535 0.148744 0.768162 F\n0.329535 0.454360 0.848663 F\n0.170465 0.954360 0.151337 F\n0.670465 0.545640 0.151337 F\n0.829535 0.045640 0.848663 F\n0.501170 0.492073 0.816955 F\n0.998830 0.992073 0.183045 F\n0.498830 0.507927 0.183045 F\n0.001170 0.007927 0.816955 F\n0.413690 0.312351 0.901401 F\n0.086310 0.812351 0.098599 F\n0.586310 0.687649 0.098599 F\n0.913690 0.187649 0.901401 F\n0.490098 0.831609 0.652187 F\n0.009902 0.331609 0.347813 F\n0.509902 0.168391 0.347813 F\n0.990098 0.668391 0.652187 F\n0.518458 0.989821 0.682362 F\n0.981542 0.489821 0.317638 F\n0.481542 0.010179 0.317638 F\n0.018458 0.510179 0.682362 F\n0.317890 0.020202 0.615703 F\n0.182110 0.520202 0.384297 F\n0.682110 0.979798 0.384297 F\n0.817890 0.479798 0.615703 F\n0.284317 0.862704 0.581089 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F\n0.551782 0.477997 0.325839 F\n0.948218 0.977997 0.674161 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
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"Se",
"F"
],
"chemical_system": "F-Sb-Se",
"density": 3.7798567691296645,
"density_atomic": 0.04331992271720436,
"volume": 4432.140870919602,
"volume_molar": 13.901550100430644,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
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"updated_at": "2021-11-28T01:36:11.651000Z",
"spacegroup": 14
},
{
"id": "mp-683970",
"created_at": "2022-09-04T14:43:21.346027Z",
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0.686825 Si\n0.500000 0.577566 0.677309 Si\n0.647420 0.392583 0.791981 Si\n0.500000 0.674144 0.577008 Si\n0.500000 0.074898 0.811706 Si\n0.500000 0.925102 0.811706 Si\n0.353980 0.899937 0.686825 Si\n0.500000 0.187054 0.073880 Si\n0.163494 0.572749 0.895881 Si\n0.500000 0.812946 0.926120 Si\n0.646020 0.312366 0.098383 Si\n0.647198 0.790199 0.605958 Si\n0.500000 0.187054 0.926120 Si\n0.500000 0.074898 0.188294 Si\n0.647420 0.607417 0.791981 Si\n0.352802 0.790199 0.605958 Si\n0.353980 0.312366 0.098383 Si\n0.352802 0.790199 0.394042 Si\n0.353980 0.687634 0.901617 Si\n0.647420 0.392583 0.208019 Si\n0.647420 0.607417 0.208019 Si\n0.163494 0.427251 0.895881 Si\n0.836505 0.105035 0.427593 Si\n0.352580 0.607417 0.208019 Si\n0.646020 0.899937 0.313175 Si\n0.353980 0.100063 0.313175 Si\n0.647198 0.209801 0.394042 Si\n0.836505 0.894965 0.427593 Si\n0.353980 0.899937 0.313175 Si\n0.163495 0.105035 0.427593 Si\n0.163495 0.894965 0.572407 Si\n0.646020 0.100063 0.313175 Si\n0.353980 0.312366 0.901617 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"elements": [
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],
"chemical_system": "O-Si",
"density": 1.5522171743730009,
"density_atomic": 0.046672776336217775,
"volume": 4113.747136379569,
"volume_molar": 12.902898076210773,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1582.72440006,
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"updated_at": "2021-11-28T01:36:21.544000Z",
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},
{
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{
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}