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{
"id": "mp-24813",
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{
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{
"id": "mp-1096926",
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"structure_string": "Cs2 In1 Ag1 Cl6\n1.0\n0.000000 5.340200 5.340200\n5.340200 0.000000 5.340200\n5.340200 5.340200 0.000000\nCs In Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.759364 0.240636 0.240636 Cl\n0.240636 0.240636 0.759364 Cl\n0.240636 0.759364 0.759364 Cl\n0.240636 0.759364 0.240636 Cl\n0.759364 0.240636 0.759364 Cl\n0.759364 0.759364 0.240636 Cl\n",
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{
"id": "mp-1221143",
"created_at": "2022-09-04T14:43:13.994015Z",
"structure_string": "Na4 Li16 H40 N20\n1.0\n6.732284 0.000000 0.000000\n0.892483 9.843305 0.000000\n1.947546 1.155807 11.219649\nNa Li H N\n4 16 40 20\ndirect\n0.849733 0.649992 0.949658 Na\n0.049812 0.450084 0.350206 Na\n0.250123 0.249776 0.749861 Na\n0.450012 0.049867 0.150281 Na\n0.911936 0.105176 0.797975 Li\n0.320797 0.708204 0.598081 Li\n0.711766 0.304589 0.397902 Li\n0.111767 0.905334 0.198634 Li\n0.512020 0.504985 0.997940 Li\n0.588323 0.394577 0.701759 Li\n0.980074 0.991573 0.502939 Li\n0.389000 0.594609 0.301790 Li\n0.788260 0.194550 0.101601 Li\n0.187444 0.796054 0.901532 Li\n0.403247 0.601794 0.798012 Li\n0.798337 0.196723 0.600244 Li\n0.198131 0.801559 0.402115 Li\n0.600216 0.399707 0.199743 Li\n0.999628 0.000228 0.000004 Li\n0.650804 0.850449 0.550045 Li\n0.787989 0.435420 0.825939 H\n0.187427 0.035710 0.625336 H\n0.588695 0.640533 0.428379 H\n0.987917 0.235197 0.225802 H\n0.388730 0.835522 0.026120 H\n0.924876 0.298533 0.929265 H\n0.332561 0.898661 0.726224 H\n0.725082 0.497287 0.528875 H\n0.124087 0.098127 0.330282 H\n0.525239 0.698859 0.129024 H\n0.394788 0.381148 0.454360 H\n0.794492 0.981103 0.253822 H\n0.196267 0.582450 0.052774 H\n0.595123 0.181183 0.854089 H\n0.989042 0.781211 0.651543 H\n0.291790 0.485262 0.590788 H\n0.688932 0.079776 0.394089 H\n0.093694 0.684768 0.191365 H\n0.492163 0.284660 0.990900 H\n0.891188 0.884514 0.790738 H\n0.357714 0.988049 0.963524 H\n0.561246 0.793211 0.365355 H\n0.756032 0.587969 0.763319 H\n0.956467 0.387866 0.163978 H\n0.156358 0.188066 0.563474 H\n0.535471 0.820831 0.763793 H\n0.726483 0.619474 0.167265 H\n0.925020 0.417009 0.567234 H\n0.126069 0.219138 0.967364 H\n0.325218 0.018295 0.368188 H\n0.561534 0.094600 0.749639 H\n0.760420 0.894658 0.149791 H\n0.950511 0.692909 0.549626 H\n0.161620 0.495805 0.948903 H\n0.359967 0.295037 0.350062 H\n0.757704 0.898417 0.919193 H\n0.959259 0.699436 0.319804 H\n0.156120 0.498362 0.718895 H\n0.356451 0.298144 0.119004 H\n0.550313 0.092809 0.521596 H\n0.684687 0.518413 0.827132 N\n0.083788 0.118566 0.626778 N\n0.493565 0.727888 0.433776 N\n0.884316 0.318049 0.227168 N\n0.284288 0.917850 0.025755 N\n0.999470 0.203248 0.932837 N\n0.416745 0.806725 0.722065 N\n0.798776 0.401605 0.532146 N\n0.199935 0.003258 0.332024 N\n0.598868 0.603297 0.133868 N\n0.412601 0.385872 0.363162 N\n0.811444 0.986095 0.162617 N\n0.211763 0.587600 0.961563 N\n0.610382 0.186554 0.762965 N\n0.986255 0.788556 0.561461 N\n0.304654 0.493600 0.677698 N\n0.698532 0.077320 0.483023 N\n0.107552 0.691365 0.278462 N\n0.505004 0.292351 0.077928 N\n0.905887 0.891949 0.877529 N\n",
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{
"id": "mp-756923",
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"structure_string": "Gd4 V4 O14\n1.0\n6.847316 -0.002429 0.015751\n0.785547 7.003552 0.083152\n3.191194 0.176589 6.275684\nGd V O\n4 4 14\ndirect\n0.271171 0.572198 0.264211 Gd\n0.253634 0.153380 0.674407 Gd\n0.746366 0.846620 0.325593 Gd\n0.728829 0.427802 0.735789 Gd\n0.274367 0.065531 0.154916 V\n0.195916 0.664517 0.778375 V\n0.804084 0.335483 0.221625 V\n0.725633 0.934469 0.845084 V\n0.050902 0.192295 0.058757 O\n0.102396 0.858848 0.258993 O\n0.258034 0.234091 0.328574 O\n0.127901 0.485691 0.642330 O\n0.526549 0.886954 0.138526 O\n0.366215 0.831519 0.575829 O\n0.643617 0.460781 0.097914 O\n0.356383 0.539219 0.902086 O\n0.633785 0.168481 0.424171 O\n0.473451 0.113046 0.861474 O\n0.872099 0.514309 0.357670 O\n0.741966 0.765909 0.671426 O\n0.897604 0.141152 0.741007 O\n0.949098 0.807705 0.941243 O\n",
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{
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"structure_string": "Fe10 O11 F9\n1.0\n4.701975 0.000000 0.000000\n0.034020 4.704530 0.000000\n0.044711 0.073862 15.501427\nFe O F\n10 11 9\ndirect\n0.989139 0.034241 0.004520 Fe\n0.027277 0.970511 0.188743 Fe\n0.009396 0.010538 0.404149 Fe\n0.002559 0.042031 0.601628 Fe\n0.006431 0.038319 0.802234 Fe\n0.504973 0.502921 0.101410 Fe\n0.494722 0.469913 0.493734 Fe\n0.492823 0.513156 0.305645 Fe\n0.506451 0.462428 0.698298 Fe\n0.499355 0.460315 0.900703 Fe\n0.205360 0.201767 0.100706 O\n0.189337 0.191505 0.499606 O\n0.190609 0.197359 0.701205 O\n0.184086 0.195732 0.903269 O\n0.685038 0.317300 0.003983 O\n0.699325 0.299488 0.394976 O\n0.686968 0.308444 0.597056 O\n0.688182 0.304153 0.800525 O\n0.325175 0.681351 0.200993 O\n0.300308 0.699395 0.399364 O\n0.805514 0.801773 0.097992 O\n0.197048 0.187293 0.296206 F\n0.710527 0.293476 0.204322 F\n0.297317 0.702510 0.997207 F\n0.295076 0.699749 0.601302 F\n0.297517 0.697997 0.800578 F\n0.798833 0.802248 0.502081 F\n0.817840 0.807138 0.297582 F\n0.794121 0.803559 0.899447 F\n0.798694 0.803390 0.700534 F\n",
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{
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"structure_string": "Ca6 S6 O27\n1.0\n3.526755 8.825265 0.000000\n-3.526755 8.825265 0.000000\n0.000000 8.421317 8.828023\nCa S O\n6 6 27\ndirect\n0.509525 0.490475 0.500000 Ca\n0.990769 0.339886 0.566162 Ca\n0.660114 0.009231 0.433838 Ca\n0.129589 0.538592 0.924952 Ca\n0.461408 0.870411 0.075048 Ca\n0.027468 0.972532 0.000000 Ca\n0.255926 0.243494 0.750793 S\n0.756506 0.744074 0.249207 S\n0.246773 0.591507 0.310181 S\n0.408493 0.753227 0.689819 S\n0.896687 0.275807 0.186285 S\n0.724193 0.103313 0.813715 S\n0.197124 0.434695 0.754293 O\n0.565305 0.802876 0.245707 O\n0.311564 0.049520 0.886932 O\n0.950480 0.688436 0.113068 O\n0.071363 0.287584 0.749527 O\n0.712416 0.928637 0.250473 O\n0.446976 0.200640 0.610576 O\n0.799360 0.553024 0.389424 O\n0.015062 0.662644 0.410344 O\n0.337356 0.984938 0.589656 O\n0.265997 0.712784 0.147353 O\n0.287216 0.734003 0.852647 O\n0.333228 0.644065 0.339118 O\n0.355935 0.666772 0.660882 O\n0.364160 0.356672 0.345783 O\n0.643328 0.635840 0.654217 O\n0.791611 0.504886 0.088321 O\n0.495114 0.208389 0.911679 O\n0.785137 0.255723 0.349650 O\n0.744277 0.214863 0.650350 O\n0.885361 0.138879 0.172904 O\n0.861121 0.114639 0.827096 O\n0.127067 0.198972 0.134809 O\n0.801028 0.872933 0.865191 O\n0.137694 0.131738 0.424034 O\n0.868262 0.862306 0.575966 O\n0.677005 0.322995 0.000000 O\n",
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{
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"structure_string": "Sr8 Te6 Cl8 O16\n1.0\n2.897133 8.289170 0.000000\n-2.897133 8.289170 0.000000\n0.000000 5.706052 16.256251\nSr Te Cl O\n8 6 8 16\ndirect\n0.738218 0.738557 0.699159 Sr\n0.261443 0.261782 0.300841 Sr\n0.157699 0.157649 0.559129 Sr\n0.842351 0.842301 0.440871 Sr\n0.048082 0.050919 0.818930 Sr\n0.949081 0.951918 0.181070 Sr\n0.649635 0.636522 0.956273 Sr\n0.363478 0.350365 0.043727 Sr\n0.366064 0.365976 0.572463 Te\n0.634024 0.633936 0.427537 Te\n0.269275 0.267887 0.821105 Te\n0.732113 0.730725 0.178895 Te\n0.533691 0.534509 0.676432 Te\n0.465491 0.466309 0.323568 Te\n0.809131 0.804842 0.982339 Cl\n0.195158 0.190869 0.017661 Cl\n0.900442 0.900992 0.745603 Cl\n0.099008 0.099558 0.254397 Cl\n0.499794 0.520986 0.123157 Cl\n0.479014 0.500206 0.876843 Cl\n0.000016 0.999984 0.500000 Cl\n0.950748 0.049252 0.000000 Cl\n0.843593 0.360897 0.693643 O\n0.360775 0.844243 0.693346 O\n0.155757 0.639225 0.306654 O\n0.639103 0.156407 0.306357 O\n0.948480 0.428283 0.832719 O\n0.426952 0.948089 0.833610 O\n0.051911 0.573048 0.166390 O\n0.571717 0.051520 0.167281 O\n0.299378 0.298577 0.702882 O\n0.701423 0.700622 0.297118 O\n0.050139 0.533549 0.568528 O\n0.533598 0.050126 0.568481 O\n0.949874 0.466402 0.431519 O\n0.466451 0.949861 0.431472 O\n0.591096 0.590903 0.559473 O\n0.409097 0.408904 0.440527 O\n",
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{
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"id": "mp-1198173",
"created_at": "2022-09-04T14:43:12.460386Z",
"structure_string": "Ir8 C32\n1.0\n-4.898372 0.000000 0.000000\n0.000000 0.000000 -9.194259\n0.000000 -7.462078 0.000000\nIr C\n8 32\ndirect\n0.374052 0.565613 0.869713 Ir\n0.874052 0.434387 0.630287 Ir\n0.625948 0.934387 0.369713 Ir\n0.125948 0.065613 0.130287 Ir\n0.625948 0.434387 0.130287 Ir\n0.125948 0.565613 0.369713 Ir\n0.374052 0.065613 0.630287 Ir\n0.874052 0.934387 0.869713 Ir\n0.446406 0.748789 0.692602 C\n0.946406 0.251211 0.807398 C\n0.553594 0.751211 0.192602 C\n0.053594 0.248789 0.307398 C\n0.553594 0.251211 0.307398 C\n0.053594 0.748789 0.192602 C\n0.446406 0.248789 0.807398 C\n0.946406 0.751211 0.692602 C\n0.303729 0.760779 0.081080 C\n0.803729 0.239221 0.418920 C\n0.696271 0.739221 0.581080 C\n0.196271 0.260779 0.918920 C\n0.696271 0.239221 0.918920 C\n0.196271 0.760779 0.581080 C\n0.303729 0.260779 0.418920 C\n0.803729 0.739221 0.081080 C\n0.772071 0.614820 0.958161 C\n0.272071 0.385180 0.541839 C\n0.227929 0.885180 0.458161 C\n0.727929 0.114820 0.041839 C\n0.227929 0.385180 0.041839 C\n0.727929 0.614820 0.458161 C\n0.772071 0.114820 0.541839 C\n0.272071 0.885180 0.958161 C\n0.969096 0.616865 0.810364 C\n0.469096 0.383135 0.689636 C\n0.030904 0.883135 0.310364 C\n0.530904 0.116865 0.189636 C\n0.030904 0.383135 0.189636 C\n0.530904 0.616865 0.310364 C\n0.969096 0.116865 0.689636 C\n0.469096 0.883135 0.810364 C\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Ir",
"C"
],
"chemical_system": "C-Ir",
"density": 9.497119744590064,
"density_atomic": 0.11902322389401242,
"volume": 336.06886699371483,
"volume_molar": 5.059635055224673,
"formula_full": "Ir8 C32",
"formula_reduced": "IrC4",
"formula_anonymous": "AB4",
"energy": -337.15108945,
"energy_per_atom": -8.42877723625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -337.15108945,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040462,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.709000Z",
"spacegroup": 61
}
]
}