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{
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{
"id": "mp-1235002",
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"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.385826 0.489501 -0.425735\n-1.152985 7.121857 -2.381535\n1.328416 0.578979 9.933762\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.168911 0.749901 0.025860 Sr\n0.787526 0.211141 0.972886 Sr\n0.216869 0.822547 0.397182 Mg\n0.164490 0.383266 0.654882 Zn\n0.789226 0.556154 0.319007 Zn\n0.735827 0.896593 0.614003 Sn\n0.518986 0.361400 0.458154 Sn\n0.300247 0.406244 0.200739 P\n0.683658 0.586085 0.791462 P\n0.721369 0.956483 0.265056 P\n0.263549 0.029616 0.746709 P\n0.818213 0.558526 0.913326 O\n0.563098 0.468895 0.155405 O\n0.713618 0.793377 0.789532 O\n0.059686 0.161371 0.730852 O\n0.400479 0.544082 0.803200 O\n0.284106 0.872798 0.602545 O\n0.735271 0.118954 0.400510 O\n0.195704 0.965406 0.874388 O\n0.324986 0.232494 0.249455 O\n0.807477 0.999257 0.129914 O\n0.130190 0.393984 0.082149 O\n0.186160 0.554696 0.332461 O\n0.808032 0.463625 0.652308 O\n0.458518 0.867946 0.259453 O\n0.909740 0.811744 0.287838 O\n0.527873 0.122304 0.753224 O\n",
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
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"spacegroup": 1
},
{
"id": "mp-3288",
"created_at": "2022-09-04T14:42:41.864421Z",
"structure_string": "Cs3 N3 O6\n1.0\n3.038184 -5.262288 0.000000\n3.038184 5.262288 0.000000\n0.000000 0.000000 8.096203\nCs N O\n3 3 6\ndirect\n0.000000 0.690646 0.666667 Cs\n0.690646 0.000000 0.333333 Cs\n0.309354 0.309354 0.000000 Cs\n0.691371 0.000000 0.833333 N\n0.000000 0.691371 0.166667 N\n0.308629 0.308629 0.500000 N\n0.898053 0.528006 0.051656 O\n0.471994 0.370047 0.384989 O\n0.629953 0.101947 0.718323 O\n0.370047 0.471994 0.615011 O\n0.528006 0.898053 0.948344 O\n0.101947 0.629953 0.281677 O\n",
"nsites": 12,
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"formula_full": "Cs3 N3 O6",
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{
"id": "mp-1214411",
"created_at": "2022-09-04T14:42:41.865433Z",
"structure_string": "Ba4 U8 S20\n1.0\n0.000000 0.000000 -7.379533\n0.000000 -7.949098 0.000000\n-13.011881 0.000000 0.000000\nBa U S\n4 8 20\ndirect\n0.926111 0.750000 0.992814 Ba\n0.073889 0.250000 0.007186 Ba\n0.426111 0.250000 0.507186 Ba\n0.573889 0.750000 0.492814 Ba\n0.993559 0.006496 0.684579 U\n0.006441 0.993504 0.315421 U\n0.493559 0.993504 0.815421 U\n0.006441 0.506496 0.315421 U\n0.506441 0.006496 0.184579 U\n0.993559 0.493504 0.684579 U\n0.506441 0.493504 0.184579 U\n0.493559 0.506496 0.815421 U\n0.719221 0.750000 0.716509 S\n0.280779 0.250000 0.283491 S\n0.219221 0.250000 0.783491 S\n0.780779 0.750000 0.216509 S\n0.183508 0.750000 0.807697 S\n0.816492 0.250000 0.192303 S\n0.683508 0.250000 0.692303 S\n0.316492 0.750000 0.307697 S\n0.508724 0.750000 0.987519 S\n0.491276 0.250000 0.012481 S\n0.008724 0.250000 0.512481 S\n0.991276 0.750000 0.487519 S\n0.832102 0.452532 0.867682 S\n0.167898 0.547468 0.132318 S\n0.332102 0.547468 0.632318 S\n0.167898 0.952532 0.132318 S\n0.667898 0.452532 0.367682 S\n0.832102 0.047468 0.867682 S\n0.667898 0.047468 0.367682 S\n0.332102 0.952532 0.632318 S\n",
"nsites": 32,
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"elements": [
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"U",
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],
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"volume": 763.2851501030865,
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"formula_full": "Ba4 U8 S20",
"formula_reduced": "BaU2S5",
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"energy": -234.09398686,
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"updated_at": "2021-11-28T01:35:58.036000Z",
"spacegroup": 62
},
{
"id": "mp-1039764",
"created_at": "2022-09-04T14:42:41.870480Z",
"structure_string": "Na1 Mg30 Cr1 O32\n1.0\n8.534542 0.000000 0.000000\n0.000000 8.534542 0.000000\n0.000000 0.000000 8.532027\nNa Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246458 0.246458 0.000000 Mg\n0.753542 0.246458 0.000000 Mg\n0.246458 0.753542 0.000000 Mg\n0.753542 0.753542 0.000000 Mg\n0.248696 0.248696 0.500000 Mg\n0.751304 0.248696 0.500000 Mg\n0.248696 0.751304 0.500000 Mg\n0.751304 0.751304 0.500000 Mg\n0.247715 0.000000 0.248929 Mg\n0.752285 0.000000 0.248929 Mg\n0.247572 0.500000 0.251003 Mg\n0.752428 0.500000 0.251003 Mg\n0.247715 0.000000 0.751071 Mg\n0.752285 0.000000 0.751071 Mg\n0.247572 0.500000 0.748997 Mg\n0.752428 0.500000 0.748997 Mg\n0.000000 0.247715 0.248929 Mg\n0.500000 0.247572 0.251003 Mg\n0.000000 0.752285 0.248929 Mg\n0.500000 0.752428 0.251003 Mg\n0.000000 0.247715 0.751071 Mg\n0.500000 0.247572 0.748997 Mg\n0.000000 0.752285 0.751071 Mg\n0.500000 0.752428 0.748997 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.262714 O\n0.500000 0.000000 0.250685 O\n0.000000 0.500000 0.250685 O\n0.500000 0.500000 0.242661 O\n0.000000 0.000000 0.737286 O\n0.500000 0.000000 0.749315 O\n0.000000 0.500000 0.749315 O\n0.500000 0.500000 0.757339 O\n0.250727 0.250727 0.249463 O\n0.749273 0.250727 0.249463 O\n0.250727 0.749273 0.249463 O\n0.749273 0.749273 0.249463 O\n0.250727 0.250727 0.750537 O\n0.749273 0.250727 0.750537 O\n0.250727 0.749273 0.750537 O\n0.749273 0.749273 0.750537 O\n0.264609 0.000000 0.000000 O\n0.735391 0.000000 0.000000 O\n0.259633 0.500000 0.000000 O\n0.740367 0.500000 0.000000 O\n0.253078 0.000000 0.500000 O\n0.746922 0.000000 0.500000 O\n0.252869 0.500000 0.500000 O\n0.747131 0.500000 0.500000 O\n0.000000 0.264609 0.000000 O\n0.500000 0.259633 0.000000 O\n0.000000 0.735391 0.000000 O\n0.500000 0.740367 0.000000 O\n0.000000 0.253078 0.500000 O\n0.500000 0.252869 0.500000 O\n0.000000 0.746922 0.500000 O\n0.500000 0.747131 0.500000 O\n",
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"elements": [
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],
"chemical_system": "Cr-Mg-Na-O",
"density": 3.516663599262366,
"density_atomic": 0.10298342061351966,
"volume": 621.4592564387794,
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"formula_full": "Na1 Mg30 Cr1 O32",
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"formula_anonymous": "ABC30D32",
"energy": -408.6577895,
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"updated_at": "2021-11-28T01:35:57.117000Z",
"spacegroup": 123
},
{
"id": "mp-1017370",
"created_at": "2022-09-04T14:42:41.873691Z",
"structure_string": "Mg12 Ga2 Si2\n1.0\n5.162721 0.000000 0.000000\n0.000000 6.027706 0.000000\n0.000000 0.000000 10.597634\nMg Ga Si\n12 2 2\ndirect\n0.000000 0.746620 0.086137 Mg\n0.000000 0.253380 0.086137 Mg\n0.000000 0.000000 0.333052 Mg\n0.500000 0.255740 0.412883 Mg\n0.500000 0.744260 0.412883 Mg\n0.500000 0.000000 0.167136 Mg\n0.000000 0.246620 0.586137 Mg\n0.000000 0.753380 0.586137 Mg\n0.000000 0.500000 0.833052 Mg\n0.500000 0.755740 0.912883 Mg\n0.500000 0.244260 0.912883 Mg\n0.500000 0.500000 0.667136 Mg\n0.500000 0.500000 0.167118 Ga\n0.500000 0.000000 0.667118 Ga\n0.000000 0.500000 0.334656 Si\n0.000000 0.000000 0.834656 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.4534961234276556,
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"volume": 329.7916336730282,
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"formula_full": "Mg12 Ga2 Si2",
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{
"id": "mp-759420",
"created_at": "2022-09-04T14:42:41.877992Z",
"structure_string": "Li12 Mn4 F20\n1.0\n6.614517 0.000000 0.000000\n0.000000 7.979651 0.000000\n0.000000 0.000000 8.258808\nLi Mn F\n12 4 20\ndirect\n0.985318 0.578405 0.270112 Li\n0.985318 0.921595 0.270112 Li\n0.210445 0.750000 0.031300 Li\n0.289555 0.250000 0.531300 Li\n0.514682 0.078405 0.770112 Li\n0.514682 0.421595 0.770112 Li\n0.485318 0.921595 0.229888 Li\n0.485318 0.578405 0.229888 Li\n0.710445 0.750000 0.468700 Li\n0.789555 0.250000 0.968700 Li\n0.014682 0.078405 0.729888 Li\n0.014682 0.421595 0.729888 Li\n0.270778 0.750000 0.602897 Mn\n0.229222 0.250000 0.102897 Mn\n0.770778 0.750000 0.897103 Mn\n0.729222 0.250000 0.397103 Mn\n0.991622 0.250000 0.551646 F\n0.088494 0.750000 0.817804 F\n0.070132 0.250000 0.881114 F\n0.225034 0.985182 0.152112 F\n0.225034 0.514818 0.152112 F\n0.274966 0.485182 0.652112 F\n0.274966 0.014818 0.652112 F\n0.429868 0.750000 0.381114 F\n0.411506 0.250000 0.317804 F\n0.508378 0.750000 0.051646 F\n0.491622 0.250000 0.948354 F\n0.588494 0.750000 0.682196 F\n0.570132 0.250000 0.618886 F\n0.725034 0.985182 0.347888 F\n0.725034 0.514818 0.347888 F\n0.774966 0.014818 0.847888 F\n0.774966 0.485182 0.847888 F\n0.929868 0.750000 0.118886 F\n0.911506 0.250000 0.182196 F\n0.008378 0.750000 0.448354 F\n",
"nsites": 36,
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"formula_full": "Li12 Mn4 F20",
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"updated_at": "2021-11-28T01:35:49.344000Z",
"spacegroup": 62
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{
"id": "mp-1196005",
"created_at": "2022-09-04T14:42:41.880479Z",
"structure_string": "Nd6 Si22 Pt46\n1.0\n0.000000 8.526180 8.526180\n8.526180 0.000000 8.526180\n8.526180 8.526180 0.000000\nNd Si Pt\n6 22 46\ndirect\n0.000000 0.000000 0.500000 Nd\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.500000 0.000000 Nd\n0.500000 0.000000 0.000000 Nd\n0.828561 0.828561 0.171439 Si\n0.171439 0.828561 0.171439 Si\n0.828561 0.171439 0.171439 Si\n0.171439 0.171439 0.828561 Si\n0.828561 0.171439 0.828561 Si\n0.171439 0.828561 0.828561 Si\n0.834880 0.834880 0.495359 Si\n0.834880 0.495359 0.834880 Si\n0.495359 0.834880 0.834880 Si\n0.834880 0.834880 0.834880 Si\n0.165120 0.165120 0.504641 Si\n0.165120 0.504641 0.165120 Si\n0.504641 0.165120 0.165120 Si\n0.165120 0.165120 0.165120 Si\n0.606644 0.606644 0.180069 Si\n0.606644 0.180069 0.606644 Si\n0.180069 0.606644 0.606644 Si\n0.606644 0.606644 0.606644 Si\n0.393356 0.393356 0.819931 Si\n0.393356 0.819931 0.393356 Si\n0.819931 0.393356 0.393356 Si\n0.393356 0.393356 0.393356 Si\n0.917372 0.917372 0.247883 Pt\n0.917372 0.247883 0.917372 Pt\n0.247883 0.917372 0.917372 Pt\n0.917372 0.917372 0.917372 Pt\n0.082628 0.082628 0.752117 Pt\n0.082628 0.752117 0.082628 Pt\n0.752117 0.082628 0.082628 Pt\n0.082628 0.082628 0.082628 Pt\n0.691772 0.691772 0.924683 Pt\n0.691772 0.924683 0.691772 Pt\n0.924683 0.691772 0.691772 Pt\n0.691772 0.691772 0.691772 Pt\n0.308228 0.308228 0.075317 Pt\n0.308228 0.075317 0.308228 Pt\n0.075317 0.308228 0.308228 Pt\n0.308228 0.308228 0.308228 Pt\n0.625357 0.625357 0.374643 Pt\n0.374643 0.625357 0.374643 Pt\n0.625357 0.374643 0.374643 Pt\n0.374643 0.374643 0.625357 Pt\n0.625357 0.374643 0.625357 Pt\n0.374643 0.625357 0.625357 Pt\n0.748125 0.082929 0.420822 Pt\n0.748125 0.748125 0.420822 Pt\n0.082929 0.748125 0.420822 Pt\n0.748125 0.420822 0.082929 Pt\n0.082929 0.420822 0.748125 Pt\n0.748125 0.420822 0.748125 Pt\n0.420822 0.748125 0.748125 Pt\n0.420822 0.082929 0.748125 Pt\n0.420822 0.748125 0.082929 Pt\n0.082929 0.748125 0.748125 Pt\n0.748125 0.748125 0.082929 Pt\n0.748125 0.082929 0.748125 Pt\n0.251875 0.917071 0.579178 Pt\n0.251875 0.251875 0.579178 Pt\n0.917071 0.251875 0.579178 Pt\n0.251875 0.579178 0.917071 Pt\n0.917071 0.579178 0.251875 Pt\n0.251875 0.579178 0.251875 Pt\n0.579178 0.251875 0.251875 Pt\n0.579178 0.917071 0.251875 Pt\n0.579178 0.251875 0.917071 Pt\n0.917071 0.251875 0.251875 Pt\n0.251875 0.251875 0.917071 Pt\n0.251875 0.917071 0.251875 Pt\n",
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"formula_full": "Nd6 Si22 Pt46",
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},
{
"id": "mp-865175",
"created_at": "2022-09-04T14:42:43.918503Z",
"structure_string": "Li1 Eu1 Tl2\n1.0\n0.000000 3.843558 3.843558\n3.843558 0.000000 3.843558\n3.843558 3.843558 0.000000\nLi Eu Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"structure_string": "Tm4 Mn4 O14\n1.0\n0.000000 4.969216 4.969216\n4.969216 0.000000 4.969216\n4.969216 4.969216 0.000000\nTm Mn O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Tm\n0.125000 0.125000 0.625000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.125000 0.125000 Tm\n0.625000 0.625000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.625000 0.625000 0.125000 Mn\n0.625000 0.125000 0.625000 Mn\n0.293087 0.706913 0.706913 O\n0.543087 0.956913 0.956913 O\n0.706913 0.706913 0.293087 O\n0.293087 0.293087 0.706913 O\n0.000000 0.000000 0.000000 O\n0.293087 0.706913 0.293087 O\n0.706913 0.293087 0.706913 O\n0.956913 0.543087 0.956913 O\n0.543087 0.543087 0.956913 O\n0.956913 0.956913 0.543087 O\n0.250000 0.250000 0.250000 O\n0.543087 0.956913 0.543087 O\n0.706913 0.293087 0.293087 O\n0.956913 0.543087 0.543087 O\n",
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