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{
"id": "mp-720519",
"created_at": "2022-09-04T14:45:19.439036Z",
"structure_string": "K2 Cd4 H16 C20 N30 O8\n1.0\n11.525154 0.000000 0.000000\n-1.269709 11.542187 0.000000\n-5.192218 -5.646749 8.726245\nK Cd H C N O\n2 4 16 20 30 8\ndirect\n0.499993 0.001694 0.503391 K\n0.003095 0.499963 0.501931 K\n0.257899 0.759646 0.995675 Cd\n0.756857 0.253240 0.992504 Cd\n0.241544 0.242095 0.505751 Cd\n0.746106 0.749520 0.512630 Cd\n0.320529 0.190365 0.938885 H\n0.291296 0.518490 0.000305 H\n0.518353 0.274911 0.994378 H\n0.380865 0.468784 0.823568 H\n0.481053 0.479568 0.765462 H\n0.659953 0.577309 0.755708 H\n0.178417 0.419943 0.071960 H\n0.423647 0.189205 0.083948 H\n0.647093 0.574261 0.201968 H\n0.447320 0.617637 0.092082 H\n0.627015 0.424148 0.079180 H\n0.692043 0.713069 0.219247 H\n0.851890 0.943439 0.293375 H\n0.941885 0.852012 0.293575 H\n0.675781 0.764550 0.042152 H\n0.767879 0.677423 0.045781 H\n0.029319 0.162645 0.000098 C\n0.227712 0.010738 0.605167 C\n0.013188 0.230252 0.609918 C\n0.770134 0.378925 0.782582 C\n0.378912 0.769641 0.784329 C\n0.859211 0.073057 0.598994 C\n0.069609 0.856242 0.594594 C\n0.524953 0.927194 0.787012 C\n0.928426 0.525213 0.788221 C\n0.841168 0.841277 0.872515 C\n0.260835 0.475606 0.401706 C\n0.475414 0.261037 0.400087 C\n0.406681 0.622630 0.393308 C\n0.620256 0.404185 0.388114 C\n0.160489 0.028548 0.999740 C\n0.138894 0.736188 0.211012 C\n0.737979 0.139142 0.213304 C\n0.983925 0.594821 0.215069 C\n0.593951 0.983880 0.214179 C\n0.975853 0.975955 0.134722 C\n0.133979 0.133550 0.998145 N\n0.582823 0.030421 0.805484 N\n0.034672 0.579716 0.808431 N\n0.194979 0.937335 0.001184 N\n0.937534 0.196722 0.001786 N\n0.279019 0.075028 0.572437 N\n0.076006 0.280542 0.575103 N\n0.724033 0.294274 0.797418 N\n0.296373 0.721137 0.801075 N\n0.067708 0.067869 0.257985 N\n0.806985 0.473703 0.760954 N\n0.468930 0.808365 0.758903 N\n0.218947 0.417004 0.445328 N\n0.420842 0.223582 0.449629 N\n0.188022 0.948393 0.657529 N\n0.951727 0.191614 0.663710 N\n0.806708 0.805393 0.746634 N\n0.290051 0.531652 0.338225 N\n0.527544 0.287919 0.331745 N\n0.042475 0.709924 0.235104 N\n0.710562 0.041897 0.235434 N\n0.505104 0.705473 0.427161 N\n0.703289 0.503001 0.423395 N\n0.772460 0.970564 0.551919 N\n0.967644 0.769974 0.550421 N\n0.225912 0.772314 0.192901 N\n0.775546 0.226920 0.197486 N\n0.920038 0.497102 0.200640 N\n0.494873 0.920877 0.199257 N\n0.869842 0.870018 0.005310 N\n0.582081 0.333745 0.985935 O\n0.353768 0.580338 0.998119 O\n0.410169 0.413633 0.758000 O\n0.561953 0.566369 0.718999 O\n0.410002 0.182184 0.991342 O\n0.642861 0.665207 0.247669 O\n0.912040 0.912447 0.354873 O\n0.687475 0.686745 0.053008 O\n",
"nsites": 80,
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],
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"density": 1.905962066500915,
"density_atomic": 0.06891721856710274,
"volume": 1160.8129530373642,
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"formula_full": "K2 Cd4 H16 C20 N30 O8",
"formula_reduced": "KCd2H8C10N15O4",
"formula_anonymous": "AB2C4D8E10F15",
"energy": -555.70140786,
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"band_gap": 0.0149000000000001,
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"updated_at": "2021-11-28T01:37:02.499000Z",
"spacegroup": 1
},
{
"id": "mp-1173884",
"created_at": "2022-09-04T14:45:19.454492Z",
"structure_string": "Li4 Mn2 Co2 O8\n1.0\n2.904804 0.138161 0.142520\n0.961823 9.659529 0.686250\n-0.262621 0.161099 5.207794\nLi Mn Co O\n4 2 2 8\ndirect\n0.125000 0.750000 0.375000 Li\n0.624999 0.750003 0.875001 Li\n0.877524 0.245943 0.632984 Li\n0.372483 0.254055 0.117018 Li\n0.500207 0.999530 0.500868 Mn\n0.749792 0.500475 0.249148 Mn\n0.999523 0.000828 0.000971 Co\n0.250476 0.499171 0.749021 Co\n0.443540 0.113254 0.790905 O\n0.806459 0.386747 0.959109 O\n0.695201 0.610055 0.541273 O\n0.554802 0.889937 0.208710 O\n0.943770 0.112899 0.340551 O\n0.306221 0.387110 0.409426 O\n0.192693 0.615104 0.084611 O\n0.057309 0.884889 0.665402 O\n",
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"formula_full": "Li4 Mn2 Co2 O8",
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{
"id": "mp-753972",
"created_at": "2022-09-04T14:45:19.488216Z",
"structure_string": "Li4 Ti2 Ni3 Sn3 O16\n1.0\n3.050035 5.185247 0.000000\n-3.050035 5.185247 0.000000\n0.000000 0.357998 9.624933\nLi Ti Ni Sn O\n4 2 3 3 16\ndirect\n0.677188 0.677188 0.890746 Li\n0.979517 0.979517 0.989415 Li\n0.987500 0.987500 0.500564 Li\n0.333063 0.333063 0.402680 Li\n0.676451 0.676451 0.494177 Ti\n0.358056 0.358056 0.986084 Ti\n0.829074 0.829074 0.216597 Ni\n0.659474 0.175979 0.714352 Ni\n0.175979 0.659474 0.714352 Ni\n0.832419 0.339250 0.213665 Sn\n0.339250 0.832419 0.213665 Sn\n0.169694 0.169694 0.714847 Sn\n0.829369 0.324037 0.597439 O\n0.512189 0.512189 0.342539 O\n0.673434 0.673434 0.098222 O\n0.993827 0.993827 0.313425 O\n0.985529 0.985529 0.802010 O\n0.324037 0.829369 0.597439 O\n0.958791 0.512050 0.353089 O\n0.512050 0.958791 0.353089 O\n0.163871 0.163871 0.086362 O\n0.819236 0.819236 0.591337 O\n0.490737 0.046496 0.839134 O\n0.046496 0.490737 0.839134 O\n0.348142 0.348142 0.611488 O\n0.658776 0.176198 0.091233 O\n0.487142 0.487142 0.849607 O\n0.176198 0.658776 0.091233 O\n",
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"formula_full": "Li4 Ti2 Ni3 Sn3 O16",
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"energy": -192.67744227,
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},
{
"id": "mp-1019558",
"created_at": "2022-09-04T14:45:19.368746Z",
"structure_string": "Ba1 Sr2 Mg1 Si2 O8\n1.0\n2.781876 -4.818351 0.000000\n2.781876 4.818351 0.000000\n0.000000 0.000000 7.088805\nBa Sr Mg Si O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.666667 0.333333 0.164606 Sr\n0.333333 0.666667 0.835394 Sr\n0.000000 0.000000 0.000000 Mg\n0.666667 0.333333 0.729985 Si\n0.333333 0.666667 0.270015 Si\n0.666667 0.333333 0.501696 O\n0.333333 0.666667 0.498304 O\n0.350329 0.175164 0.822643 O\n0.824836 0.649671 0.822643 O\n0.824836 0.175164 0.822643 O\n0.649671 0.824836 0.177357 O\n0.175164 0.350329 0.177357 O\n0.175164 0.824836 0.177357 O\n",
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{
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"structure_string": "Dy4 Se6 O24\n1.0\n5.831258 3.560526 0.000000\n-5.831258 3.560526 0.000000\n0.000000 3.527101 10.728895\nDy Se O\n4 6 24\ndirect\n0.706778 0.957072 0.594425 Dy\n0.957072 0.706778 0.094425 Dy\n0.042928 0.293222 0.905575 Dy\n0.293222 0.042928 0.405575 Dy\n0.528023 0.787340 0.924702 Se\n0.787340 0.528023 0.424702 Se\n0.118254 0.881746 0.750000 Se\n0.881746 0.118254 0.250000 Se\n0.212660 0.471977 0.575298 Se\n0.471977 0.212660 0.075298 Se\n0.210653 0.126857 0.788481 O\n0.584084 0.972974 0.790182 O\n0.078226 0.681757 0.877304 O\n0.787477 0.888455 0.957532 O\n0.126857 0.210653 0.288481 O\n0.466696 0.575638 0.606729 O\n0.766104 0.337020 0.544421 O\n0.662980 0.233896 0.955579 O\n0.424362 0.533304 0.893271 O\n0.972974 0.584084 0.290182 O\n0.111545 0.212523 0.542468 O\n0.318243 0.921774 0.622696 O\n0.681757 0.078226 0.377304 O\n0.888455 0.787477 0.457532 O\n0.027026 0.415916 0.709818 O\n0.575638 0.466696 0.106729 O\n0.337020 0.766104 0.044421 O\n0.233896 0.662980 0.455579 O\n0.533304 0.424362 0.393271 O\n0.873143 0.789347 0.711519 O\n0.212523 0.111545 0.042468 O\n0.921774 0.318243 0.122696 O\n0.415916 0.027026 0.209818 O\n0.789347 0.873143 0.211519 O\n",
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{
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{
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"structure_string": "Sm1 Er1 Ru2\n1.0\n0.000000 3.423487 3.423487\n3.423487 0.000000 3.423487\n3.423487 3.423487 0.000000\nSm Er Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Er\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
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{
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"structure_string": "Sm4 Fe1 Sn8\n1.0\n4.468557 0.000000 0.000000\n0.000000 4.528234 0.000000\n0.000000 0.000000 16.661076\nSm Fe Sn\n4 1 8\ndirect\n0.000000 0.000000 0.097584 Sm\n0.000000 0.500000 0.602023 Sm\n0.500000 0.500000 0.396494 Sm\n0.500000 0.000000 0.899564 Sm\n0.000000 0.000000 0.304864 Fe\n0.000000 0.000000 0.452477 Sn\n0.000000 0.500000 0.937440 Sn\n0.500000 0.500000 0.062318 Sn\n0.500000 0.000000 0.570764 Sn\n0.000000 0.500000 0.239401 Sn\n0.000000 0.000000 0.749003 Sn\n0.500000 0.000000 0.239413 Sn\n0.500000 0.500000 0.751657 Sn\n",
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