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{
"id": "mp-1202406",
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"structure_string": "Ba6 Na2 Ca2 Y2 C12 O42\n1.0\n4.666029 8.165409 0.000000\n-4.666029 8.165409 0.000000\n0.000000 4.876043 13.400281\nBa Na Ca Y C O\n6 2 2 2 12 42\ndirect\n0.152462 0.979699 0.292631 Ba\n0.979699 0.152462 0.792631 Ba\n0.466522 0.308278 0.305145 Ba\n0.308278 0.466522 0.805145 Ba\n0.807489 0.614668 0.335229 Ba\n0.614668 0.807489 0.835229 Ba\n0.085904 0.228736 0.503602 Na\n0.228736 0.085904 0.003602 Na\n0.751394 0.918597 0.485091 Ca\n0.918597 0.751394 0.985091 Ca\n0.409183 0.581440 0.504054 Y\n0.581440 0.409183 0.004054 Y\n0.778858 0.279846 0.388405 C\n0.279846 0.778858 0.888405 C\n0.454325 0.942716 0.379615 C\n0.942716 0.454325 0.879615 C\n0.121325 0.616132 0.386561 C\n0.616132 0.121325 0.886561 C\n0.169855 0.862294 0.596256 C\n0.862294 0.169855 0.096256 C\n0.690157 0.455430 0.600653 C\n0.455430 0.690157 0.100653 C\n0.289664 0.327801 0.589702 C\n0.327801 0.289664 0.089702 C\n0.775441 0.144297 0.387162 O\n0.144297 0.775441 0.887162 O\n0.917980 0.276785 0.386600 O\n0.276785 0.917980 0.886600 O\n0.640072 0.422713 0.385575 O\n0.422713 0.640072 0.885575 O\n0.319659 0.082246 0.372419 O\n0.082246 0.319659 0.872419 O\n0.461803 0.802836 0.373373 O\n0.802836 0.461803 0.873373 O\n0.590833 0.939389 0.388304 O\n0.939389 0.590833 0.888304 O\n0.981791 0.756854 0.384809 O\n0.756854 0.981791 0.884809 O\n0.260968 0.620457 0.379537 O\n0.620457 0.260968 0.879537 O\n0.121253 0.478165 0.389795 O\n0.478165 0.121253 0.889795 O\n0.282395 0.730474 0.643434 O\n0.730474 0.282395 0.143434 O\n0.163031 0.848230 0.509613 O\n0.848230 0.163031 0.009613 O\n0.076287 0.998121 0.630826 O\n0.998121 0.076287 0.130826 O\n0.654858 0.589276 0.530083 O\n0.589276 0.654858 0.030083 O\n0.576482 0.403462 0.634057 O\n0.403462 0.576482 0.134057 O\n0.829227 0.379651 0.631677 O\n0.379651 0.829227 0.131677 O\n0.408698 0.304102 0.512310 O\n0.304102 0.408698 0.012310 O\n0.246722 0.454368 0.630704 O\n0.454368 0.246722 0.130704 O\n0.215356 0.236522 0.623109 O\n0.236522 0.215356 0.123109 O\n0.764810 0.947104 0.658136 O\n0.947104 0.764810 0.158136 O\n0.879864 0.794311 0.633409 O\n0.794311 0.879864 0.133409 O\n0.604356 0.992539 0.643405 O\n0.992539 0.604356 0.143405 O\n",
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"formula_full": "Ba6 Na2 Ca2 Y2 C12 O42",
"formula_reduced": "Ba3NaCaY(C2O7)3",
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{
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"created_at": "2022-09-04T14:48:12.882708Z",
"structure_string": "Ca1 H20 C4 S4 N2 O12\n1.0\n7.720226 0.000000 0.000000\n3.574282 7.459673 0.000000\n1.971274 2.142421 8.097233\nCa H C S N O\n1 20 4 4 2 12\ndirect\n0.500000 0.000000 0.500000 Ca\n0.796587 0.164935 0.966417 H\n0.990796 0.486117 0.793167 H\n0.009204 0.513883 0.206833 H\n0.203413 0.835065 0.033583 H\n0.835107 0.950541 0.921720 H\n0.164893 0.049459 0.078280 H\n0.608515 0.077112 0.024265 H\n0.192271 0.295743 0.729030 H\n0.807729 0.704257 0.270970 H\n0.144200 0.531118 0.605169 H\n0.855800 0.468882 0.394831 H\n0.200344 0.878481 0.711244 H\n0.588549 0.600532 0.693902 H\n0.338644 0.310158 0.212273 H\n0.661356 0.689842 0.787727 H\n0.391485 0.922888 0.975735 H\n0.063263 0.083308 0.630925 H\n0.799656 0.121519 0.288756 H\n0.936737 0.916692 0.369075 H\n0.411451 0.399468 0.306098 H\n0.730659 0.088349 0.933558 C\n0.137575 0.441559 0.730226 C\n0.862425 0.558441 0.269774 C\n0.269341 0.911651 0.066442 C\n0.644464 0.215295 0.737883 S\n0.355536 0.784705 0.262117 S\n0.283293 0.465195 0.846748 S\n0.716707 0.534805 0.153252 S\n0.497431 0.420368 0.748588 N\n0.502569 0.579632 0.251412 N\n0.191594 0.764335 0.378591 O\n0.549567 0.113317 0.699990 O\n0.367679 0.297216 0.322664 O\n0.281232 0.335694 0.009798 O\n0.718768 0.664306 0.990202 O\n0.208583 0.660292 0.847117 O\n0.791417 0.339708 0.152883 O\n0.632321 0.702784 0.677336 O\n0.808406 0.235665 0.621409 O\n0.800673 0.997848 0.351951 O\n0.199327 0.002152 0.648049 O\n0.450433 0.886683 0.300010 O\n",
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"density_atomic": 0.09221084778728607,
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"formula_full": "Ca1 H20 C4 S4 N2 O12",
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{
"id": "mp-705635",
"created_at": "2022-09-04T14:48:11.913113Z",
"structure_string": "Na6 Ca2 Al6 Si6 C2 O30\n1.0\n6.277011 -10.872103 0.000000\n6.277011 10.872103 0.000000\n0.000000 0.000000 5.739061\nNa Ca Al Si C O\n6 2 6 6 2 30\ndirect\n0.969971 0.481982 0.692699 Na\n0.030029 0.518018 0.192699 Na\n0.518018 0.487990 0.692699 Na\n0.481982 0.512010 0.192699 Na\n0.487990 0.969971 0.192699 Na\n0.512010 0.030029 0.692699 Na\n0.333333 0.666667 0.664310 Ca\n0.666667 0.333333 0.164310 Ca\n0.004024 0.741044 0.220099 Al\n0.262980 0.004024 0.720099 Al\n0.741044 0.737020 0.720099 Al\n0.258956 0.262980 0.220099 Al\n0.737020 0.995976 0.220099 Al\n0.995976 0.258956 0.720099 Al\n0.269494 0.003359 0.220580 Si\n0.266134 0.269494 0.720580 Si\n0.003359 0.733866 0.720580 Si\n0.996641 0.266134 0.220580 Si\n0.733866 0.730506 0.220580 Si\n0.730506 0.996641 0.720580 Si\n0.333333 0.666667 0.277452 C\n0.666667 0.333333 0.777452 C\n0.626395 0.217064 0.804416 O\n0.409331 0.626395 0.304416 O\n0.648471 0.990645 0.959136 O\n0.653450 0.000116 0.479974 O\n0.733019 0.869806 0.716036 O\n0.746921 0.863940 0.226524 O\n0.869806 0.136787 0.216036 O\n0.653334 0.653450 0.979974 O\n0.657826 0.648471 0.459136 O\n0.863940 0.117019 0.726524 O\n0.990645 0.342174 0.459136 O\n0.000116 0.346666 0.979974 O\n0.217064 0.590669 0.304416 O\n0.882981 0.746921 0.726524 O\n0.863213 0.733019 0.216036 O\n0.136787 0.266981 0.716036 O\n0.117019 0.253079 0.226524 O\n0.782936 0.409331 0.804416 O\n0.999884 0.653334 0.479974 O\n0.009355 0.657826 0.959136 O\n0.136060 0.882981 0.226524 O\n0.342174 0.351529 0.959136 O\n0.346666 0.346550 0.479974 O\n0.130194 0.863213 0.716036 O\n0.253079 0.136060 0.726524 O\n0.266981 0.130194 0.216036 O\n0.346550 0.999884 0.979974 O\n0.351529 0.009355 0.459136 O\n0.590669 0.373605 0.804416 O\n0.373605 0.782936 0.304416 O\n",
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"formula_full": "Na6 Ca2 Al6 Si6 C2 O30",
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{
"id": "mp-1200021",
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"structure_string": "Co6 P8 H16 N4 O24 F8\n1.0\n7.652787 0.000000 0.000000\n0.000000 9.771136 0.000000\n0.000000 1.496724 10.560874\nCo P H N O F\n6 8 16 4 24 8\ndirect\n0.500000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.963357 0.421320 0.637422 Co\n0.463357 0.078680 0.362578 Co\n0.036643 0.578680 0.362578 Co\n0.536643 0.921320 0.637422 Co\n0.922136 0.777639 0.760074 P\n0.422136 0.722361 0.239926 P\n0.077864 0.222361 0.239926 P\n0.577864 0.277639 0.760074 P\n0.694407 0.793754 0.406592 P\n0.194407 0.706246 0.593408 P\n0.305593 0.206246 0.593408 P\n0.805593 0.293754 0.406592 P\n0.798987 0.475547 0.974159 H\n0.298987 0.024453 0.025841 H\n0.201013 0.524453 0.025841 H\n0.701013 0.975547 0.974159 H\n0.914492 0.580013 0.146695 H\n0.414492 0.919987 0.853305 H\n0.085508 0.419987 0.853305 H\n0.585508 0.080013 0.146695 H\n0.639849 0.566756 0.025798 H\n0.139849 0.933244 0.974202 H\n0.360151 0.433244 0.974202 H\n0.860151 0.066756 0.025798 H\n0.697073 0.418443 0.107428 H\n0.197073 0.081557 0.892572 H\n0.302927 0.581557 0.892572 H\n0.802927 0.918443 0.107428 H\n0.744434 0.505454 0.053902 N\n0.244434 0.994546 0.946098 N\n0.255566 0.494546 0.946098 N\n0.755566 0.005454 0.053902 N\n0.606867 0.781023 0.260738 O\n0.106867 0.718977 0.739262 O\n0.393133 0.218977 0.739262 O\n0.893133 0.281023 0.260738 O\n0.693958 0.645089 0.470332 O\n0.193958 0.854911 0.529668 O\n0.306042 0.354911 0.529668 O\n0.806042 0.145089 0.470332 O\n0.631332 0.363681 0.382807 O\n0.131332 0.136319 0.617193 O\n0.368668 0.636319 0.617193 O\n0.868668 0.863681 0.382807 O\n0.642067 0.394858 0.667959 O\n0.142067 0.105142 0.332041 O\n0.357933 0.605142 0.332041 O\n0.857933 0.894858 0.667959 O\n0.055441 0.612695 0.542137 O\n0.555441 0.887305 0.457863 O\n0.944559 0.387305 0.457863 O\n0.444559 0.112695 0.542137 O\n0.981106 0.390149 0.807776 O\n0.481106 0.109851 0.192224 O\n0.018894 0.609851 0.192224 O\n0.518894 0.890149 0.807776 O\n0.791109 0.656190 0.774208 F\n0.291109 0.843810 0.225792 F\n0.208891 0.343810 0.225792 F\n0.708891 0.156190 0.774208 F\n0.933220 0.807428 0.898450 F\n0.433220 0.692572 0.101550 F\n0.066780 0.192572 0.101550 F\n0.566780 0.307428 0.898450 F\n",
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{
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"structure_string": "K1 Na1 Sr1 Mg5 Si8 O24\n1.0\n0.013683 -0.000177 -5.282957\n9.931969 0.001707 2.553522\n4.971303 -9.291200 -1.364993\nK Na Sr Mg Si O\n1 1 1 5 8 24\ndirect\n0.507841 0.488853 0.006053 K\n0.778974 0.278708 0.442803 Na\n0.215383 0.715304 0.569567 Sr\n0.600152 0.100310 0.798872 Mg\n0.401630 0.901671 0.196285 Mg\n0.184502 0.184505 0.630656 Mg\n0.821238 0.821054 0.357392 Mg\n0.999991 0.000214 0.998990 Mg\n0.119974 0.814755 0.833234 Si\n0.948665 0.643843 0.169476 Si\n0.882061 0.186381 0.169428 Si\n0.046808 0.351807 0.833032 Si\n0.705290 0.888849 0.658391 Si\n0.355737 0.544025 0.340956 Si\n0.303125 0.114464 0.341226 Si\n0.636284 0.452464 0.658072 Si\n0.693338 0.878400 0.512632 O\n0.197475 0.395570 0.490904 O\n0.312239 0.113509 0.490804 O\n0.794588 0.608668 0.512665 O\n0.785421 0.051849 0.656917 O\n0.437232 0.708643 0.342973 O\n0.220061 0.948047 0.343026 O\n0.557687 0.290868 0.656888 O\n0.187218 0.980739 0.822868 O\n0.009344 0.802429 0.177407 O\n0.813269 0.019914 0.177531 O\n0.989737 0.196218 0.822742 O\n0.897152 0.786609 0.742013 O\n0.633899 0.530284 0.256782 O\n0.109694 0.212617 0.256645 O\n0.360869 0.470934 0.742071 O\n0.385111 0.781148 0.769228 O\n0.156065 0.551515 0.227645 O\n0.616187 0.220729 0.227332 O\n0.844932 0.449178 0.769584 O\n0.558503 0.937110 0.998350 O\n0.443123 0.065202 0.998471 O\n0.978496 0.676469 0.000076 O\n0.020805 0.323444 0.000013 O\n",
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{
"id": "mp-1218869",
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"structure_string": "Sr2 Cu2 Ru1 Pb2 Cl1 O8\n1.0\n2.772246 -2.781772 0.000000\n2.772246 2.781772 0.000000\n0.000000 0.000000 15.342374\nSr Cu Ru Pb Cl O\n2 2 1 2 1 8\ndirect\n0.495756 0.495756 0.642370 Sr\n0.495756 0.495756 0.357630 Sr\n0.998897 0.998897 0.767736 Cu\n0.998897 0.998897 0.232264 Cu\n0.976214 0.976214 0.500000 Ru\n0.499809 0.499809 0.877417 Pb\n0.499809 0.499809 0.122583 Pb\n0.999574 0.999574 0.000000 Cl\n0.999401 0.498912 0.780167 O\n0.498912 0.999401 0.780167 O\n0.999401 0.498912 0.219833 O\n0.498912 0.999401 0.219833 O\n0.010480 0.010480 0.626837 O\n0.010480 0.010480 0.373163 O\n0.950450 0.480437 0.500000 O\n0.480437 0.950450 0.500000 O\n",
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{
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{
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{
"id": "mp-1236558",
"created_at": "2022-09-04T14:48:20.515534Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.732388 0.601235 -4.327175\n-1.628038 6.560185 -4.327175\n-0.324283 -0.454970 8.227719\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.286877 0.786877 0.500000 K\n0.786878 0.286878 0.500000 K\n0.582468 0.582468 0.000000 Ba\n0.333066 0.333066 0.000000 Li\n0.989303 0.989303 0.000000 Co\n0.180194 0.799548 0.000000 N\n0.799549 0.180195 0.000001 N\n0.202993 0.202994 0.427487 N\n0.775506 0.775506 0.572513 N\n0.145055 0.145056 0.999999 N\n0.836623 0.836623 0.000000 N\n0.638470 0.147027 0.803391 O\n0.835079 0.343637 0.196610 O\n0.147027 0.638470 0.803391 O\n0.343636 0.835079 0.196609 O\n0.309308 0.095969 0.000001 O\n0.618909 0.618910 0.413860 O\n0.887626 0.671046 0.000000 O\n0.671047 0.887626 0.000000 O\n0.829307 0.829307 0.489958 O\n0.339348 0.339348 0.510042 O\n0.205049 0.205050 0.586140 O\n0.095968 0.309307 0.000000 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"K",
"Ba",
"Li",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.6704977358810686,
"density_atomic": 0.0663559689444102,
"volume": 346.61538917875316,
"volume_molar": 9.075507231376662,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -147.84958451,
"energy_per_atom": -6.428242804782609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.96758451,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0036395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:50.116000Z",
"spacegroup": 42
}
]
}