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{
"id": "mp-757770",
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"structure_string": "Li12 Mn4 P4 O20\n1.0\n5.038649 0.000000 0.000000\n0.000000 5.507240 0.000000\n0.000000 0.000000 16.031131\nLi Mn P O\n12 4 4 20\ndirect\n0.008115 0.662284 0.593682 Li\n0.008115 0.162284 0.906318 Li\n0.007997 0.670303 0.004520 Li\n0.007997 0.170303 0.495480 Li\n0.483205 0.327247 0.803977 Li\n0.483205 0.827247 0.696023 Li\n0.508115 0.337716 0.406318 Li\n0.508115 0.837716 0.093682 Li\n0.507997 0.329697 0.995480 Li\n0.507997 0.829697 0.504520 Li\n0.983205 0.172753 0.303977 Li\n0.983205 0.672753 0.196023 Li\n0.008694 0.172999 0.700265 Mn\n0.008694 0.672999 0.799735 Mn\n0.508694 0.327001 0.200265 Mn\n0.508694 0.827001 0.299735 Mn\n0.000972 0.164584 0.096811 P\n0.000972 0.664584 0.403189 P\n0.500972 0.335416 0.596811 P\n0.500972 0.835416 0.903189 P\n0.103667 0.324074 0.809194 O\n0.103667 0.824074 0.690806 O\n0.112601 0.310670 0.021317 O\n0.112601 0.810670 0.478683 O\n0.104596 0.399345 0.402283 O\n0.104596 0.899345 0.097717 O\n0.083477 0.294192 0.180451 O\n0.083477 0.794192 0.319549 O\n0.190476 0.333809 0.591376 O\n0.190476 0.833809 0.908624 O\n0.603667 0.675926 0.190806 O\n0.603667 0.175926 0.309194 O\n0.612601 0.189330 0.521317 O\n0.612601 0.689330 0.978683 O\n0.604596 0.100655 0.902283 O\n0.604596 0.600655 0.597717 O\n0.583477 0.205808 0.680451 O\n0.583477 0.705808 0.819549 O\n0.690476 0.166191 0.091376 O\n0.690476 0.666191 0.408624 O\n",
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"formula_full": "Li12 Mn4 P4 O20",
"formula_reduced": "Li3MnPO5",
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{
"id": "mp-1226249",
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"structure_string": "Cr2 Co2 Si4\n1.0\n4.459864 0.000000 0.000000\n0.000000 4.563730 0.000000\n0.000000 0.007545 4.571782\nCr Co Si\n2 2 4\ndirect\n0.638487 0.874819 0.101146 Cr\n0.138487 0.125181 0.898854 Cr\n0.362084 0.638997 0.610148 Co\n0.862084 0.361003 0.389852 Co\n0.656605 0.357964 0.906159 Si\n0.156605 0.642036 0.093841 Si\n0.342825 0.162100 0.413238 Si\n0.842825 0.837900 0.586762 Si\n",
"nsites": 8,
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],
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"density": 5.9638846935469365,
"density_atomic": 0.0859731650703805,
"volume": 93.0522912986969,
"volume_molar": 7.00467495301595,
"formula_full": "Cr2 Co2 Si4",
"formula_reduced": "CrCoSi2",
"formula_anonymous": "ABC2",
"energy": -58.23101286,
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},
{
"id": "mp-1518275",
"created_at": "2022-09-04T14:48:17.560153Z",
"structure_string": "K1 Eu1 Sn2 O6\n1.0\n0.000000 -4.099735 -4.099735\n4.099735 0.000000 -4.099735\n4.099735 -4.099735 -0.000000\nK Eu Sn O\n1 1 2 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Eu\n0.250000 0.250000 0.250000 Sn\n0.750000 0.750000 0.750000 Sn\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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"Sn",
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],
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"volume": 137.81527382749778,
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"formula_full": "K1 Eu1 Sn2 O6",
"formula_reduced": "KEu(SnO3)2",
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},
{
"id": "mp-1212236",
"created_at": "2022-09-04T14:48:17.563618Z",
"structure_string": "K4 Cu2 C8 O20\n1.0\n7.089174 0.000000 0.000000\n-1.150314 8.680480 0.000000\n-2.069290 -3.354317 8.503216\nK Cu C O\n4 2 8 20\ndirect\n0.262844 0.635944 0.543857 K\n0.737156 0.364056 0.456143 K\n0.369434 0.680631 0.139774 K\n0.630566 0.319369 0.860226 K\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.202731 0.180097 0.464896 C\n0.797269 0.819903 0.535104 C\n0.057611 0.323572 0.151789 C\n0.942389 0.676428 0.848211 C\n0.263139 0.281119 0.173010 C\n0.736861 0.718881 0.826990 C\n0.103413 0.989610 0.360739 C\n0.896587 0.010390 0.639261 C\n0.416513 0.389594 0.247645 O\n0.583487 0.610406 0.752355 O\n0.071927 0.043724 0.723518 O\n0.928073 0.956276 0.276482 O\n0.387011 0.209932 0.536561 O\n0.612989 0.790068 0.463439 O\n0.217155 0.329234 0.867255 O\n0.782845 0.670766 0.132745 O\n0.209694 0.884803 0.367671 O\n0.790306 0.115197 0.632329 O\n0.545912 0.017008 0.323800 O\n0.454088 0.982992 0.676200 O\n0.101854 0.286062 0.466081 O\n0.898146 0.713938 0.533919 O\n0.259714 0.123841 0.109041 O\n0.740286 0.876159 0.890959 O\n0.910515 0.197214 0.064358 O\n0.089485 0.802786 0.935642 O\n0.035835 0.465301 0.213781 O\n0.964165 0.534699 0.786219 O\n",
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"elements": [
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"C",
"O"
],
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"volume": 523.2660859348453,
"volume_molar": 9.268182424805572,
"formula_full": "K4 Cu2 C8 O20",
"formula_reduced": "K2Cu(C2O5)2",
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"energy": -229.32383016,
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"spacegroup": 2
},
{
"id": "mp-1266259",
"created_at": "2022-09-04T14:48:17.225892Z",
"structure_string": "Li40 Fe8 Si16 O64\n1.0\n9.931599 0.000000 0.000000\n0.000000 14.104878 0.000000\n0.000000 0.000000 9.784056\nLi Fe Si O\n40 8 16 64\ndirect\n0.033884 0.507166 0.705779 Li\n0.033884 0.992834 0.705779 Li\n0.005494 0.120609 0.531383 Li\n0.005494 0.379391 0.531383 Li\n0.308023 0.750000 0.030589 Li\n0.173069 0.750000 0.456377 Li\n0.202648 0.623128 0.237606 Li\n0.202648 0.876872 0.237606 Li\n0.225962 0.639308 0.742256 Li\n0.225962 0.860692 0.742256 Li\n0.274038 0.139308 0.242256 Li\n0.274038 0.360692 0.242256 Li\n0.297352 0.376872 0.737606 Li\n0.297352 0.123128 0.737606 Li\n0.326931 0.250000 0.956377 Li\n0.191977 0.250000 0.530589 Li\n0.494506 0.620609 0.031383 Li\n0.494506 0.879391 0.031383 Li\n0.466116 0.007166 0.205779 Li\n0.466116 0.492834 0.205779 Li\n0.533884 0.507166 0.794221 Li\n0.533884 0.992834 0.794221 Li\n0.505494 0.120609 0.968617 Li\n0.505494 0.379391 0.968617 Li\n0.808023 0.750000 0.469411 Li\n0.673069 0.750000 0.043623 Li\n0.702648 0.623128 0.262394 Li\n0.702648 0.876872 0.262394 Li\n0.725962 0.860692 0.757744 Li\n0.725962 0.639308 0.757744 Li\n0.774038 0.139308 0.257744 Li\n0.774038 0.360692 0.257744 Li\n0.797352 0.123128 0.762394 Li\n0.797352 0.376872 0.762394 Li\n0.826931 0.250000 0.543623 Li\n0.691977 0.250000 0.969411 Li\n0.994506 0.879391 0.468617 Li\n0.994506 0.620609 0.468617 Li\n0.966116 0.007166 0.294221 Li\n0.966116 0.492834 0.294221 Li\n0.005140 0.127466 0.033219 Fe\n0.005140 0.372534 0.033219 Fe\n0.494860 0.627466 0.533219 Fe\n0.494860 0.872534 0.533219 Fe\n0.505140 0.127466 0.466781 Fe\n0.505140 0.372534 0.466781 Fe\n0.994860 0.627466 0.966781 Fe\n0.994860 0.872534 0.966781 Fe\n0.049933 0.250000 0.773471 Si\n0.023238 0.250000 0.298724 Si\n0.257945 0.000322 0.987327 Si\n0.257945 0.499678 0.987327 Si\n0.242055 0.500322 0.487327 Si\n0.242055 0.999678 0.487327 Si\n0.476762 0.750000 0.798724 Si\n0.450067 0.750000 0.273471 Si\n0.549933 0.250000 0.726529 Si\n0.523238 0.250000 0.201276 Si\n0.757945 0.000322 0.512673 Si\n0.757945 0.499678 0.512673 Si\n0.742055 0.999678 0.012673 Si\n0.742055 0.500322 0.012673 Si\n0.976762 0.750000 0.701276 Si\n0.950067 0.750000 0.226529 Si\n0.002786 0.250000 0.123508 O\n0.022009 0.655783 0.152017 O\n0.022009 0.844217 0.152017 O\n0.051038 0.847491 0.652400 O\n0.051038 0.652509 0.652400 O\n0.989779 0.750000 0.388585 O\n0.134951 0.550754 0.893675 O\n0.134951 0.949246 0.893675 O\n0.131706 0.544593 0.383202 O\n0.131706 0.955407 0.383202 O\n0.212701 0.250000 0.796733 O\n0.176978 0.074062 0.596098 O\n0.176978 0.425938 0.596098 O\n0.185002 0.250000 0.330737 O\n0.178579 0.085074 0.077128 O\n0.178579 0.414926 0.077128 O\n0.321421 0.585074 0.577128 O\n0.321421 0.914926 0.577128 O\n0.314998 0.750000 0.830737 O\n0.323022 0.574062 0.096098 O\n0.323022 0.925938 0.096098 O\n0.287299 0.750000 0.296733 O\n0.368294 0.044593 0.883202 O\n0.368294 0.455407 0.883202 O\n0.365049 0.050754 0.393675 O\n0.365049 0.449246 0.393675 O\n0.510221 0.250000 0.888585 O\n0.448962 0.347491 0.152400 O\n0.448962 0.152509 0.152400 O\n0.477991 0.344217 0.652017 O\n0.477991 0.155783 0.652017 O\n0.497214 0.750000 0.623508 O\n0.502786 0.250000 0.376492 O\n0.522009 0.655783 0.347983 O\n0.522009 0.844217 0.347983 O\n0.551038 0.652509 0.847600 O\n0.551038 0.847491 0.847600 O\n0.489779 0.750000 0.111415 O\n0.634951 0.949246 0.606325 O\n0.634951 0.550754 0.606325 O\n0.631706 0.955407 0.116798 O\n0.631706 0.544593 0.116798 O\n0.712701 0.250000 0.703267 O\n0.676978 0.074062 0.903902 O\n0.676978 0.425938 0.903902 O\n0.685002 0.250000 0.169263 O\n0.678579 0.085074 0.422872 O\n0.678579 0.414926 0.422872 O\n0.821421 0.914926 0.922872 O\n0.821421 0.585074 0.922872 O\n0.814998 0.750000 0.669263 O\n0.823022 0.574062 0.403902 O\n0.823022 0.925938 0.403902 O\n0.787299 0.750000 0.203267 O\n0.868294 0.044593 0.616798 O\n0.868294 0.455407 0.616798 O\n0.865049 0.050754 0.106325 O\n0.865049 0.449246 0.106325 O\n0.010221 0.250000 0.611415 O\n0.948962 0.152509 0.347600 O\n0.948962 0.347491 0.347600 O\n0.977991 0.155783 0.847983 O\n0.977991 0.344217 0.847983 O\n0.997214 0.750000 0.876492 O\n",
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"formula_full": "Li40 Fe8 Si16 O64",
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"spacegroup": 62
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{
"id": "mp-1223741",
"created_at": "2022-09-04T14:48:17.280464Z",
"structure_string": "K4 Si8 H4 O20\n1.0\n4.873032 0.000000 0.000000\n0.000000 8.336547 0.000000\n0.000000 0.000000 12.650118\nK Si H O\n4 8 4 20\ndirect\n0.961004 0.250436 0.541500 K\n0.538996 0.250436 0.041500 K\n0.038996 0.750436 0.458500 K\n0.461004 0.750436 0.958500 K\n0.469885 0.564383 0.692705 Si\n0.032508 0.940493 0.183093 Si\n0.530115 0.064383 0.307295 Si\n0.967492 0.440493 0.816907 Si\n0.532508 0.440493 0.316907 Si\n0.969885 0.064383 0.807295 Si\n0.467492 0.940493 0.683093 Si\n0.030115 0.564383 0.192705 Si\n0.025572 0.500962 0.014114 H\n0.974428 0.000962 0.985886 H\n0.525572 0.000962 0.485886 H\n0.474428 0.500962 0.514114 H\n0.069177 0.251984 0.810944 O\n0.430823 0.251984 0.310944 O\n0.930823 0.751984 0.189056 O\n0.569177 0.751984 0.689056 O\n0.245936 0.545870 0.788718 O\n0.253528 0.958955 0.281546 O\n0.754064 0.045870 0.211282 O\n0.746472 0.458955 0.718454 O\n0.753528 0.458955 0.218454 O\n0.745936 0.045870 0.711282 O\n0.246473 0.958955 0.781546 O\n0.254064 0.545870 0.288718 O\n0.335471 0.506840 0.581432 O\n0.154013 0.993077 0.070881 O\n0.664529 0.006840 0.418568 O\n0.845987 0.493077 0.929119 O\n0.654013 0.493077 0.429119 O\n0.835471 0.006840 0.918568 O\n0.345987 0.993077 0.570881 O\n0.164529 0.506840 0.081432 O\n",
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{
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"structure_string": "La2 Co1 Sn4\n1.0\n-0.002800 0.000415 4.610454\n4.650817 -0.000783 -0.002680\n2.323931 8.564784 -0.000598\nLa Co Sn\n2 1 4\ndirect\n0.249921 0.898188 0.203661 La\n0.749922 0.102657 0.794560 La\n0.250141 0.696639 0.606991 Co\n0.249985 0.551214 0.897700 Sn\n0.749915 0.436513 0.126799 Sn\n0.249973 0.257938 0.484260 Sn\n0.750144 0.756852 0.486028 Sn\n",
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{
"id": "mp-1229085",
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"structure_string": "Ag1 Bi1 Te2\n1.0\n4.388306 0.000000 0.000000\n0.000000 4.388306 0.000000\n0.000000 0.000000 6.297661\nAg Bi Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Bi\n0.000000 0.000000 0.500000 Te\n0.500000 0.500000 0.000000 Te\n",
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