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{
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{
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{
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"structure_string": "Na1 Y1 Zr1 S4\n1.0\n3.868924 0.000000 0.000000\n0.000000 6.597217 0.000000\n0.000000 2.145173 6.706879\nNa Y Zr S\n1 1 1 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 Zr\n0.500000 0.776502 0.220680 S\n0.000000 0.243369 0.220135 S\n0.500000 0.223498 0.779320 S\n0.000000 0.756631 0.779865 S\n",
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"formula_full": "Na1 Y1 Zr1 S4",
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"updated_at": "2021-11-28T01:35:07.375000Z",
"spacegroup": 10
},
{
"id": "mp-1189847",
"created_at": "2022-09-04T14:40:43.746263Z",
"structure_string": "K6 H2 W2 S8 O2\n1.0\n0.000000 6.539562 0.000000\n0.000000 0.000000 8.355186\n9.720505 0.000000 0.000000\nK H W S O\n6 2 2 8 2\ndirect\n0.894343 0.744433 0.772588 K\n0.894343 0.744433 0.227412 K\n0.105657 0.244433 0.727412 K\n0.105657 0.244433 0.272588 K\n0.503155 0.496652 0.500000 K\n0.496845 0.996652 0.000000 K\n0.113390 0.659617 0.500000 H\n0.886610 0.159617 0.000000 H\n0.498083 0.991149 0.500000 W\n0.501917 0.491149 0.000000 W\n0.405536 0.851227 0.686836 S\n0.405536 0.851227 0.313164 S\n0.594464 0.351227 0.813164 S\n0.594464 0.351227 0.186836 S\n0.837923 0.022662 0.500000 S\n0.162077 0.522662 0.000000 S\n0.000605 0.523768 0.500000 S\n0.999395 0.023768 0.000000 S\n0.370092 0.181391 0.500000 O\n0.629908 0.681391 0.000000 O\n",
"nsites": 20,
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"elements": [
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],
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},
{
"id": "mp-1354190",
"created_at": "2022-09-04T14:40:43.756742Z",
"structure_string": "Mn8 O16\n1.0\n2.917007 0.000000 0.000000\n0.000000 8.627496 0.000000\n0.000000 0.000000 10.388834\nMn O\n8 16\ndirect\n0.750000 0.944523 0.885294 Mn\n0.750000 0.444523 0.614706 Mn\n0.250000 0.055477 0.114706 Mn\n0.250000 0.555477 0.385294 Mn\n0.750000 0.916214 0.398612 Mn\n0.250000 0.583786 0.898612 Mn\n0.750000 0.416214 0.101388 Mn\n0.250000 0.083786 0.601388 Mn\n0.750000 0.117249 0.480917 O\n0.250000 0.583569 0.570383 O\n0.750000 0.195986 0.148886 O\n0.250000 0.304014 0.648886 O\n0.250000 0.882751 0.519083 O\n0.250000 0.468065 0.212671 O\n0.250000 0.804014 0.851114 O\n0.750000 0.916431 0.070383 O\n0.750000 0.617249 0.019083 O\n0.750000 0.531935 0.787329 O\n0.250000 0.968065 0.287329 O\n0.250000 0.382751 0.980917 O\n0.750000 0.031935 0.712671 O\n0.750000 0.416431 0.429617 O\n0.250000 0.083569 0.929617 O\n0.750000 0.695986 0.351114 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Mn-O",
"density": 4.4172696866387255,
"density_atomic": 0.09179567019143278,
"volume": 261.45023997264633,
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"formula_full": "Mn8 O16",
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},
{
"id": "mp-1173983",
"created_at": "2022-09-04T14:40:43.762496Z",
"structure_string": "Li6 Co4 O10\n1.0\n1.495106 7.681732 0.000000\n-1.495106 7.681732 0.000000\n0.000000 1.915059 7.713011\nLi Co O\n6 4 10\ndirect\n0.801859 0.801859 0.095712 Li\n0.000000 0.000000 0.500000 Li\n0.198141 0.198141 0.904288 Li\n0.402555 0.402555 0.290842 Li\n0.597445 0.597445 0.709158 Li\n0.000000 0.000000 0.000000 Li\n0.405200 0.405200 0.804802 Co\n0.594800 0.594800 0.195198 Co\n0.800445 0.800445 0.600837 Co\n0.199555 0.199555 0.399163 Co\n0.992340 0.992340 0.753271 O\n0.195214 0.195214 0.163182 O\n0.395812 0.395812 0.570225 O\n0.601413 0.601413 0.973435 O\n0.798148 0.798148 0.360831 O\n0.604188 0.604188 0.429775 O\n0.804786 0.804786 0.836818 O\n0.007660 0.007660 0.246729 O\n0.201852 0.201852 0.639169 O\n0.398587 0.398587 0.026565 O\n",
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"elements": [
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],
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"volume": 177.16791825908948,
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"formula_full": "Li6 Co4 O10",
"formula_reduced": "Li3Co2O5",
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"energy": -122.84078353,
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{
"id": "mp-569882",
"created_at": "2022-09-04T14:40:43.783012Z",
"structure_string": "U12 Co60 Si38\n1.0\n10.475213 -18.143601 0.000000\n10.475213 18.143601 0.000000\n0.000000 0.000000 3.643890\nU Co Si\n12 60 38\ndirect\n0.774909 0.037128 0.250000 U\n0.518407 0.133691 0.250000 U\n0.384716 0.518407 0.750000 U\n0.615284 0.481593 0.250000 U\n0.737781 0.774909 0.750000 U\n0.262219 0.225091 0.250000 U\n0.133691 0.615284 0.750000 U\n0.225091 0.962872 0.750000 U\n0.481593 0.866309 0.750000 U\n0.037128 0.262219 0.750000 U\n0.866309 0.384716 0.250000 U\n0.962872 0.737781 0.250000 U\n0.394465 0.100998 0.750000 Co\n0.948014 0.144533 0.250000 Co\n0.004079 0.356301 0.250000 Co\n0.913554 0.925883 0.750000 Co\n0.795447 0.593751 0.250000 Co\n0.862082 0.155940 0.750000 Co\n0.554491 0.659840 0.750000 Co\n0.855467 0.803481 0.250000 Co\n0.356301 0.352222 0.750000 Co\n0.137918 0.844060 0.250000 Co\n0.301837 0.755476 0.750000 Co\n0.293858 0.137918 0.750000 Co\n0.548942 0.042179 0.750000 Co\n0.012329 0.086446 0.750000 Co\n0.605535 0.899002 0.250000 Co\n0.253506 0.646136 0.250000 Co\n0.546361 0.301837 0.250000 Co\n0.925883 0.012329 0.250000 Co\n0.051986 0.855467 0.750000 Co\n0.392629 0.746494 0.250000 Co\n0.746494 0.353864 0.750000 Co\n0.445509 0.340160 0.250000 Co\n0.506763 0.548942 0.250000 Co\n0.144533 0.196519 0.750000 Co\n0.353864 0.607371 0.250000 Co\n0.196519 0.051986 0.250000 Co\n0.493237 0.451058 0.750000 Co\n0.105349 0.445509 0.750000 Co\n0.987671 0.913554 0.250000 Co\n0.155940 0.293858 0.250000 Co\n0.647778 0.004079 0.750000 Co\n0.706533 0.605535 0.750000 Co\n0.406249 0.201696 0.250000 Co\n0.894651 0.554491 0.250000 Co\n0.803481 0.948014 0.750000 Co\n0.100998 0.706533 0.250000 Co\n0.086446 0.074117 0.250000 Co\n0.042179 0.493237 0.250000 Co\n0.957821 0.506763 0.750000 Co\n0.706142 0.862082 0.250000 Co\n0.798304 0.204553 0.250000 Co\n0.698163 0.244524 0.250000 Co\n0.755476 0.453639 0.250000 Co\n0.451058 0.957821 0.250000 Co\n0.244524 0.546361 0.750000 Co\n0.340160 0.894651 0.750000 Co\n0.899002 0.293467 0.750000 Co\n0.646136 0.392629 0.750000 Co\n0.453639 0.698163 0.750000 Co\n0.201696 0.795447 0.750000 Co\n0.293467 0.394465 0.250000 Co\n0.593751 0.798304 0.750000 Co\n0.659840 0.105349 0.250000 Co\n0.844060 0.706142 0.750000 Co\n0.352222 0.995921 0.250000 Co\n0.607371 0.253506 0.750000 Co\n0.995921 0.643699 0.750000 Co\n0.643699 0.647778 0.250000 Co\n0.074117 0.987671 0.750000 Co\n0.204553 0.406249 0.750000 Co\n0.103250 0.932689 0.250000 Si\n0.615431 0.739667 0.250000 Si\n0.571704 0.986582 0.250000 Si\n0.428296 0.013418 0.750000 Si\n0.067311 0.170561 0.250000 Si\n0.333333 0.666667 0.750000 Si\n0.777952 0.263655 0.750000 Si\n0.829439 0.896750 0.250000 Si\n0.164037 0.524776 0.250000 Si\n0.585121 0.571704 0.750000 Si\n0.082573 0.764787 0.750000 Si\n0.235213 0.317787 0.750000 Si\n0.666667 0.333333 0.250000 Si\n0.263655 0.485703 0.250000 Si\n0.317787 0.082573 0.250000 Si\n0.260333 0.875764 0.250000 Si\n0.013418 0.585121 0.250000 Si\n0.764787 0.682213 0.250000 Si\n0.222048 0.736345 0.250000 Si\n0.682213 0.917427 0.750000 Si\n0.384569 0.260333 0.750000 Si\n0.875764 0.615431 0.750000 Si\n0.514297 0.777952 0.250000 Si\n0.932689 0.829439 0.750000 Si\n0.360739 0.835963 0.250000 Si\n0.917427 0.235213 0.250000 Si\n0.475224 0.639261 0.250000 Si\n0.170561 0.103250 0.750000 Si\n0.835963 0.475224 0.750000 Si\n0.414879 0.428296 0.250000 Si\n0.524776 0.360739 0.750000 Si\n0.896750 0.067311 0.750000 Si\n0.739667 0.124236 0.750000 Si\n0.485703 0.222048 0.750000 Si\n0.639261 0.164037 0.750000 Si\n0.986582 0.414879 0.750000 Si\n0.736345 0.514297 0.750000 Si\n0.124236 0.384569 0.250000 Si\n",
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"formula_full": "U12 Co60 Si38",
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"energy": -824.61840161,
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{
"id": "mp-1174102",
"created_at": "2022-09-04T14:40:43.809374Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.458444 12.042082 0.000000\n-1.458444 12.042082 0.000000\n0.000000 0.415564 5.071899\nLi Mn Co O\n6 2 2 10\ndirect\n0.000000 0.000000 0.500000 Li\n0.402573 0.402573 0.704601 Li\n0.799579 0.799579 0.894791 Li\n0.200421 0.200421 0.105209 Li\n0.597427 0.597427 0.295399 Li\n0.500000 0.500000 0.000000 Li\n0.097075 0.097075 0.812411 Mn\n0.902925 0.902925 0.187589 Mn\n0.300067 0.300067 0.403085 Co\n0.699933 0.699933 0.596915 Co\n0.944801 0.944801 0.874738 O\n0.354060 0.354060 0.073064 O\n0.751377 0.751377 0.262768 O\n0.151813 0.151813 0.476984 O\n0.556459 0.556459 0.666395 O\n0.055199 0.055199 0.125262 O\n0.443541 0.443541 0.333605 O\n0.848187 0.848187 0.523016 O\n0.248623 0.248623 0.737232 O\n0.645940 0.645940 0.926936 O\n",
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{
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"structure_string": "Ba6 Sc6 N10\n1.0\n6.288813 -0.324201 -0.134883\n-1.102650 8.293649 -0.175301\n-2.213304 -3.459661 8.579340\nBa Sc N\n6 6 10\ndirect\n0.770470 0.434081 0.599663 Ba\n0.229530 0.565919 0.400337 Ba\n0.669352 0.850895 0.888197 Ba\n0.330648 0.149105 0.111803 Ba\n0.687939 0.652167 0.218372 Ba\n0.312061 0.347833 0.781628 Ba\n0.904946 0.312515 0.975480 Sc\n0.095054 0.687485 0.024520 Sc\n0.700181 0.971982 0.589258 Sc\n0.299819 0.028018 0.410742 Sc\n0.107195 0.877587 0.702729 Sc\n0.892805 0.122413 0.297271 Sc\n0.979407 0.096769 0.806358 N\n0.020593 0.903231 0.193642 N\n0.774283 0.725462 0.536865 N\n0.225717 0.274538 0.463135 N\n0.773587 0.495725 0.898042 N\n0.226413 0.504275 0.101958 N\n0.364888 0.946930 0.603677 N\n0.635112 0.053070 0.396323 N\n0.216483 0.768361 0.863897 N\n0.783517 0.231639 0.136103 N\n",
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