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{
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{
"id": "mp-1094571",
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"structure_string": "Mg1 Sb1\n1.0\n4.168339 -1.919538 0.000000\n4.168339 1.919538 0.000000\n3.284384 0.000000 3.205074\nMg Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Sb\n",
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{
"id": "mp-1183703",
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"structure_string": "Cr1 Re3\n1.0\n3.863548 0.000000 0.000000\n0.000000 3.863548 0.000000\n0.000000 0.000000 3.863548\nCr Re\n1 3\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Re\n0.500000 0.000000 0.500000 Re\n0.500000 0.500000 0.000000 Re\n",
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},
{
"id": "mp-1341046",
"created_at": "2022-09-04T14:48:30.814575Z",
"structure_string": "Cr4 S10\n1.0\n4.247657 0.000076 -0.000046\n0.000132 6.639040 0.001313\n-0.000141 -0.009367 13.550466\nCr S\n4 10\ndirect\n0.018559 0.092271 0.148171 Cr\n0.518580 0.906546 0.352855 Cr\n0.518573 0.906215 0.647810 Cr\n0.018601 0.093918 0.851956 Cr\n0.518527 0.985715 0.185486 S\n0.018559 0.015155 0.316319 S\n0.018539 0.013373 0.684575 S\n0.518570 0.985829 0.815238 S\n0.018562 0.393222 0.858508 S\n0.518583 0.607170 0.640422 S\n0.518519 0.607172 0.358498 S\n0.518618 0.029512 0.500454 S\n0.018639 0.972615 0.999857 S\n0.018564 0.391288 0.139849 S\n",
"nsites": 14,
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"volume": 382.12813551413706,
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"formula_full": "Cr4 S10",
"formula_reduced": "Cr2S5",
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"energy": -87.91273626,
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"updated_at": "2021-11-28T01:40:02.224000Z",
"spacegroup": 59
},
{
"id": "mp-1102759",
"created_at": "2022-09-04T14:48:30.722486Z",
"structure_string": "Ho4 Mn8\n1.0\n-2.532312 -4.409799 0.000000\n-2.532312 4.409799 0.000000\n0.000000 0.000000 -8.414169\nHo Mn\n4 8\ndirect\n0.666601 0.333399 0.562972 Ho\n0.333399 0.666601 0.437028 Ho\n0.333399 0.666601 0.062972 Ho\n0.666601 0.333399 0.937028 Ho\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.168657 0.336997 0.750000 Mn\n0.168387 0.831613 0.750000 Mn\n0.663003 0.831343 0.750000 Mn\n0.831343 0.663003 0.250000 Mn\n0.831613 0.168387 0.250000 Mn\n0.336997 0.168657 0.250000 Mn\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Ho-Mn",
"density": 9.713119088642866,
"density_atomic": 0.06385633842092452,
"volume": 187.92183042032718,
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"formula_full": "Ho4 Mn8",
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"energy": -90.35135506,
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"spacegroup": 194
},
{
"id": "mp-685189",
"created_at": "2022-09-04T14:48:19.712632Z",
"structure_string": "Cu29 Se19\n1.0\n3.497074 0.001023 2.018540\n1.166656 3.296732 2.018540\n0.001772 0.001253 76.701658\nCu Se\n29 19\ndirect\n0.243569 0.243569 0.066811 Cu\n0.757069 0.757069 0.038358 Cu\n0.741871 0.741871 0.093385 Cu\n0.739202 0.739202 0.146441 Cu\n0.749817 0.749817 0.197412 Cu\n0.749368 0.749368 0.250101 Cu\n0.749476 0.749476 0.302705 Cu\n0.749439 0.749439 0.355355 Cu\n0.749432 0.749432 0.407990 Cu\n0.244154 0.244154 0.487767 Cu\n0.767387 0.767387 0.457773 Cu\n0.256123 0.256123 0.591134 Cu\n0.740767 0.740767 0.514627 Cu\n0.253401 0.253401 0.644179 Cu\n0.756187 0.756187 0.564817 Cu\n0.252141 0.252141 0.697019 Cu\n0.760965 0.760965 0.616687 Cu\n0.251627 0.251627 0.749747 Cu\n0.750011 0.750011 0.671054 Cu\n0.749381 0.749381 0.723794 Cu\n0.251270 0.251270 0.802415 Cu\n0.748923 0.748923 0.776475 Cu\n0.250655 0.250655 0.855152 Cu\n0.748574 0.748574 0.829181 Cu\n0.248471 0.248471 0.908149 Cu\n0.748009 0.748009 0.881902 Cu\n0.241350 0.241350 0.961889 Cu\n0.747098 0.747098 0.934656 Cu\n0.728680 0.728680 0.990211 Cu\n0.998663 0.998663 0.000219 Se\n0.009163 0.009163 0.051230 Se\n0.993564 0.993564 0.106242 Se\n0.999990 0.999990 0.157889 Se\n0.999384 0.999384 0.210663 Se\n0.000354 0.000354 0.263079 Se\n0.000936 0.000936 0.315622 Se\n0.005487 0.005487 0.420182 Se\n0.001390 0.001390 0.368229 Se\n0.997584 0.997584 0.526715 Se\n0.009418 0.009418 0.472181 Se\n0.010669 0.010669 0.577273 Se\n0.997062 0.997062 0.631999 Se\n0.997810 0.997810 0.684563 Se\n0.999702 0.999702 0.789484 Se\n0.998919 0.998919 0.737037 Se\n0.001425 0.001425 0.841901 Se\n0.002886 0.002886 0.894320 Se\n0.001178 0.001178 0.947145 Se\n",
"nsites": 48,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Cu-Se",
"density": 6.278494468051536,
"density_atomic": 0.05428772794459805,
"volume": 884.1777288779734,
"volume_molar": 11.093005708667235,
"formula_full": "Cu29 Se19",
"formula_reduced": "Cu29Se19",
"formula_anonymous": "A19B29",
"energy": -196.030186,
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"spacegroup": 160
},
{
"id": "mp-1183412",
"created_at": "2022-09-04T14:48:25.009999Z",
"structure_string": "Be1 Al3\n1.0\n-1.942191 1.942191 3.851893\n1.942191 -1.942191 3.851893\n1.942191 1.942191 -3.851893\nBe Al\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n",
"nsites": 4,
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],
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"density": 2.5701886678276047,
"density_atomic": 0.06882431710019626,
"volume": 58.1189929451344,
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"formula_full": "Be1 Al3",
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{
"id": "mp-1245089",
"created_at": "2022-09-04T14:48:25.790052Z",
"structure_string": "Co40 O40\n1.0\n10.069570 0.482136 -0.005117\n0.452197 10.002655 -0.225197\n0.015452 -0.219451 10.176912\nCo O\n40 40\ndirect\n0.350776 0.062033 0.030593 Co\n0.017632 0.597474 0.588034 Co\n0.050658 0.138846 0.663223 Co\n0.689186 0.711428 0.058224 Co\n0.144660 0.999139 0.169954 Co\n0.876009 0.554644 0.291428 Co\n0.956000 0.846663 0.825132 Co\n0.660609 0.367148 0.275704 Co\n0.504906 0.523143 0.730533 Co\n0.942532 0.327949 0.471303 Co\n0.326713 0.060334 0.432748 Co\n0.636124 0.156597 0.148603 Co\n0.205488 0.635409 0.254318 Co\n0.823023 0.931950 0.070118 Co\n0.774090 0.660371 0.792659 Co\n0.314425 0.651652 0.528707 Co\n0.443281 0.304540 0.948361 Co\n0.659366 0.566112 0.524543 Co\n0.228636 0.853132 0.680243 Co\n0.894746 0.160421 0.929063 Co\n0.477680 0.566877 0.273721 Co\n0.998343 0.833179 0.407249 Co\n0.448591 0.720565 0.956221 Co\n0.193151 0.852750 0.974186 Co\n0.418185 0.845228 0.225216 Co\n0.714015 0.447268 0.988692 Co\n0.997475 0.663069 0.065307 Co\n0.600215 0.980389 0.899864 Co\n0.990882 0.451159 0.828174 Co\n0.110777 0.321203 0.055554 Co\n0.265880 0.357477 0.652649 Co\n0.677539 0.965066 0.399666 Co\n0.363489 0.074295 0.703567 Co\n0.807765 0.020369 0.626234 Co\n0.782468 0.354000 0.679411 Co\n0.553412 0.219142 0.518080 Co\n0.916846 0.131118 0.258582 Co\n0.356864 0.273741 0.241065 Co\n0.219165 0.566433 0.839878 Co\n0.507910 0.869006 0.574014 Co\n0.848536 0.304219 0.301227 O\n0.615311 0.035662 0.596567 O\n0.213601 0.022528 0.601466 O\n0.214451 0.549244 0.638414 O\n0.292379 0.252302 0.052201 O\n0.323435 0.464128 0.265789 O\n0.290474 0.749925 0.835004 O\n0.001463 0.488940 0.424965 O\n0.000803 0.855607 0.016882 O\n0.674110 0.551896 0.338249 O\n0.477857 0.905241 0.028131 O\n0.240071 0.801805 0.147954 O\n0.095549 0.774232 0.553735 O\n0.522179 0.675922 0.130920 O\n0.614679 0.594922 0.877562 O\n0.500412 0.680354 0.605845 O\n0.748175 0.826436 0.909030 O\n0.029735 0.997794 0.328949 O\n0.296213 0.081945 0.245097 O\n0.545715 0.225609 0.318378 O\n0.604791 0.387621 0.606093 O\n0.080798 0.325332 0.693985 O\n0.107483 0.497244 0.986201 O\n0.489536 0.927887 0.389758 O\n0.827921 0.570691 0.095052 O\n0.819586 0.547468 0.635542 O\n0.942156 0.028977 0.775669 O\n0.007840 0.697515 0.263241 O\n0.590450 0.341098 0.077670 O\n0.840594 0.342406 0.865928 O\n0.350654 0.707864 0.364188 O\n0.873870 0.195844 0.574571 O\n0.729912 0.091504 0.988472 O\n0.372991 0.427695 0.817762 O\n0.014829 0.162754 0.090417 O\n0.761209 0.018158 0.237162 O\n0.980963 0.653521 0.804203 O\n0.453083 0.113914 0.860038 O\n0.830457 0.876049 0.490862 O\n0.364442 0.211713 0.555871 O\n",
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{
"id": "mp-1073100",
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"structure_string": "Mg8 Si12\n1.0\n1.919058 5.881434 0.000000\n-1.919058 5.881434 0.000000\n0.000000 3.383405 17.177985\nMg Si\n8 12\ndirect\n0.031900 0.031900 0.753747 Mg\n0.470767 0.470767 0.254896 Mg\n0.043235 0.043235 0.924871 Mg\n0.458861 0.458861 0.071987 Mg\n0.182914 0.182914 0.248742 Mg\n0.309817 0.309817 0.748876 Mg\n0.923738 0.923738 0.421067 Mg\n0.302303 0.302303 0.570036 Mg\n0.336660 0.336660 0.952068 Si\n0.158826 0.158826 0.045901 Si\n0.832316 0.832316 0.868810 Si\n0.662494 0.662494 0.130596 Si\n0.810363 0.810363 0.306669 Si\n0.694480 0.694480 0.677088 Si\n0.172179 0.172179 0.455030 Si\n0.002770 0.002770 0.557113 Si\n0.615464 0.615464 0.383483 Si\n0.508293 0.508293 0.638594 Si\n0.652753 0.652753 0.820847 Si\n0.848007 0.848007 0.169680 Si\n",
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{
"id": "mp-867347",
"created_at": "2022-09-04T14:48:31.073994Z",
"structure_string": "Al3 Tc1\n1.0\n-1.916543 1.916543 4.038710\n1.916543 -1.916543 4.038710\n1.916543 1.916543 -4.038710\nAl Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Tc\n",
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{
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{
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"structure_string": "V1 I2\n1.0\n2.056344 -3.561693 0.000000\n2.056344 3.561693 0.000000\n0.000000 0.000000 7.142424\nV I\n1 2\ndirect\n0.000000 0.000000 0.000000 V\n0.666667 0.333333 0.779874 I\n0.333333 0.666667 0.220126 I\n",
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"updated_at": "2021-11-28T01:39:30.813000Z",
"spacegroup": 164
},
{
"id": "mp-1245311",
"created_at": "2022-09-04T14:40:37.220952Z",
"structure_string": "Ba50 O50\n1.0\n13.952266 -0.387149 0.151048\n-0.407562 13.938550 -0.464359\n0.141963 -0.436385 13.628525\nBa O\n50 50\ndirect\n0.504869 0.268225 0.776141 Ba\n0.967781 0.828696 0.601817 Ba\n0.885909 0.184933 0.077911 Ba\n0.129794 0.839146 0.027994 Ba\n0.139166 0.088165 0.099641 Ba\n0.751927 0.951715 0.514350 Ba\n0.747876 0.607211 0.452825 Ba\n0.891117 0.880409 0.149298 Ba\n0.936555 0.517206 0.632312 Ba\n0.935352 0.998523 0.847056 Ba\n0.717049 0.662143 0.148273 Ba\n0.244965 0.140781 0.558663 Ba\n0.438572 0.898683 0.742446 Ba\n0.174567 0.538718 0.992509 Ba\n0.773104 0.269041 0.578391 Ba\n0.446678 0.174480 0.247013 Ba\n0.322128 0.286584 0.012195 Ba\n0.208471 0.869355 0.308091 Ba\n0.082860 0.352555 0.161247 Ba\n0.691124 0.109268 0.310692 Ba\n0.706555 0.530364 0.829387 Ba\n0.685356 0.003698 0.039382 Ba\n0.540748 0.883348 0.228419 Ba\n0.222403 0.561697 0.398781 Ba\n0.924961 0.699650 0.898660 Ba\n0.465049 0.028609 0.499099 Ba\n0.198072 0.051989 0.797007 Ba\n0.989797 0.387619 0.409667 Ba\n0.991297 0.143533 0.606908 Ba\n0.410873 0.002913 0.004816 Ba\n0.343875 0.704509 0.144260 Ba\n0.010428 0.685244 0.337334 Ba\n0.985692 0.081682 0.332846 Ba\n0.455827 0.514020 0.951984 Ba\n0.548510 0.760594 0.973713 Ba\n0.589790 0.291183 0.044969 Ba\n0.720052 0.762016 0.685132 Ba\n0.244092 0.847058 0.568754 Ba\n0.240799 0.278288 0.345083 Ba\n0.261772 0.733459 0.833099 Ba\n0.747600 0.382295 0.283170 Ba\n0.495056 0.500864 0.246893 Ba\n0.774796 0.274001 0.854242 Ba\n0.483902 0.349478 0.474360 Ba\n0.884175 0.479006 0.075784 Ba\n0.476832 0.591460 0.670991 Ba\n0.056255 0.288005 0.845273 Ba\n0.267668 0.400476 0.711394 Ba\n0.520421 0.789363 0.487094 Ba\n0.671852 0.026853 0.769454 Ba\n0.548530 0.929736 0.899697 O\n0.329660 0.007057 0.648182 O\n0.364148 0.878155 0.434994 O\n0.605239 0.653163 0.561060 O\n0.032975 0.411763 0.990409 O\n0.579350 0.909200 0.622422 O\n0.061143 0.996104 0.686116 O\n0.188280 0.686561 0.261126 O\n0.606475 0.960239 0.394804 O\n0.388011 0.186530 0.438505 O\n0.787682 0.594634 0.977530 O\n0.815802 0.782662 0.508353 O\n0.079340 0.941369 0.195786 O\n0.260740 0.913262 0.899372 O\n0.339404 0.655224 0.963797 O\n0.286064 0.426136 0.891088 O\n0.573899 0.638067 0.826008 O\n0.867279 0.662729 0.720068 O\n0.363033 0.736382 0.661442 O\n0.095540 0.827924 0.454010 O\n0.451390 0.187018 0.944591 O\n0.791899 0.105833 0.910789 O\n0.559869 0.055672 0.168383 O\n0.451819 0.396002 0.092147 O\n0.045466 0.554330 0.490509 O\n0.930905 0.411226 0.242496 O\n0.774233 0.325068 0.068766 O\n0.029135 0.186646 0.199258 O\n0.512412 0.648491 0.136267 O\n0.609138 0.381314 0.884633 O\n0.099302 0.181505 0.455511 O\n0.661782 0.200751 0.714394 O\n0.908203 0.292658 0.712878 O\n0.064954 0.135467 0.931389 O\n0.816669 0.438672 0.505547 O\n0.814062 0.933200 0.701187 O\n0.370367 0.442774 0.390326 O\n0.190015 0.235754 0.712696 O\n0.814413 0.057471 0.185675 O\n0.382959 0.876483 0.133967 O\n0.889199 0.711679 0.207412 O\n0.147836 0.419478 0.320233 O\n0.435979 0.395369 0.659797 O\n0.965004 0.871881 0.971307 O\n0.679435 0.836256 0.099628 O\n0.843152 0.123399 0.475328 O\n0.673212 0.538124 0.289098 O\n0.104933 0.674536 0.917277 O\n0.593762 0.275056 0.309080 O\n0.275472 0.201477 0.170545 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Ba-O",
"density": 4.8126216549446,
"density_atomic": 0.03780468991734781,
"volume": 2645.1744537153845,
"volume_molar": 15.92961289503015,
"formula_full": "Ba50 O50",
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"updated_at": "2021-11-28T01:35:05.892000Z",
"spacegroup": 1
}
]
}