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{
"id": "mp-1244919",
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"spacegroup": 1
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{
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{
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"structure_string": "As3\n1.0\n-2.035705 2.035705 4.072261\n2.035705 -2.035705 4.072261\n2.035705 2.035705 -4.072261\nAs\n3\ndirect\n0.750000 0.250000 0.500000 As\n0.250000 0.750000 0.500000 As\n0.500000 0.500000 0.000000 As\n",
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{
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{
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"structure_string": "Pd4 Se32 Cl8\n1.0\n9.215110 0.000000 0.000000\n0.000000 10.260848 0.000000\n0.000000 0.000000 14.468399\nPd Se Cl\n4 32 8\ndirect\n0.500000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.305175 0.030963 0.886592 Se\n0.130224 0.153732 0.972901 Se\n0.923209 0.622922 0.622476 Se\n0.194825 0.530963 0.113408 Se\n0.576791 0.122922 0.377524 Se\n0.869776 0.846268 0.027099 Se\n0.369776 0.653732 0.027099 Se\n0.694825 0.969037 0.113408 Se\n0.087774 0.194249 0.282353 Se\n0.194825 0.030963 0.386592 Se\n0.923209 0.122922 0.877524 Se\n0.305175 0.530963 0.613408 Se\n0.912226 0.805751 0.717647 Se\n0.630224 0.346268 0.972901 Se\n0.412226 0.194249 0.782353 Se\n0.869776 0.346268 0.472901 Se\n0.805175 0.969037 0.613408 Se\n0.412226 0.694249 0.717647 Se\n0.912226 0.305751 0.782353 Se\n0.076791 0.377078 0.377524 Se\n0.423209 0.877078 0.622476 Se\n0.576791 0.622922 0.122476 Se\n0.694825 0.469037 0.386592 Se\n0.587774 0.305751 0.282353 Se\n0.423209 0.377078 0.877524 Se\n0.087774 0.694249 0.217647 Se\n0.076791 0.877078 0.122476 Se\n0.369776 0.153732 0.472901 Se\n0.130224 0.653732 0.527099 Se\n0.805175 0.469037 0.886592 Se\n0.630224 0.846268 0.527099 Se\n0.587774 0.805751 0.217647 Se\n0.908775 0.344521 0.102487 Cl\n0.908775 0.844521 0.397513 Cl\n0.091225 0.155479 0.602487 Cl\n0.408775 0.155479 0.102487 Cl\n0.591225 0.344521 0.602487 Cl\n0.091225 0.655479 0.897513 Cl\n0.408775 0.655479 0.397513 Cl\n0.591225 0.844521 0.897513 Cl\n",
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{
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"structure_string": "K2 Cl2 O4\n1.0\n3.100020 -3.305739 0.000000\n3.100020 3.305739 0.000000\n0.000000 0.000000 7.566479\nK Cl O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.465354 0.534646 0.250000 Cl\n0.534646 0.465354 0.750000 Cl\n0.534901 0.882506 0.250000 O\n0.465099 0.117494 0.750000 O\n0.117494 0.465099 0.250000 O\n0.882506 0.534901 0.750000 O\n",
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{
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"structure_string": "Na3 Nd1 Cl6\n1.0\n0.000000 5.418764 5.418764\n5.418764 0.000000 5.418764\n5.418764 5.418764 0.000000\nNa Nd Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.749830 0.250170 0.250170 Cl\n0.250170 0.250170 0.749830 Cl\n0.250170 0.749830 0.749830 Cl\n0.250170 0.749830 0.250170 Cl\n0.749830 0.250170 0.749830 Cl\n0.749830 0.749830 0.250170 Cl\n",
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{
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"structure_string": "Ba4 Y2 Tl2 Co4 O14\n1.0\n-3.973730 3.968323 0.005407\n-3.971759 -3.965562 -0.004712\n0.006306 -3.957494 12.525664\nBa Y Tl Co O\n4 2 2 4 14\ndirect\n0.607728 0.892484 0.209675 Ba\n0.100800 0.391929 0.207315 Ba\n0.892620 0.602434 0.790195 Ba\n0.399047 0.101092 0.792732 Ba\n0.751089 0.747369 0.500108 Y\n0.249473 0.246010 0.499980 Y\n0.461121 0.465839 0.999957 Tl\n0.039241 0.963532 0.000004 Tl\n0.683337 0.314259 0.367229 Co\n0.817073 0.179759 0.634480 Co\n0.183659 0.812860 0.366916 Co\n0.317201 0.680365 0.631770 Co\n0.437763 0.055212 0.000785 O\n0.058060 0.554364 0.999226 O\n0.594976 0.421420 0.170598 O\n0.074161 0.918218 0.171269 O\n0.425155 0.590790 0.829630 O\n0.903451 0.091802 0.828345 O\n0.942480 0.055189 0.386397 O\n0.440167 0.554296 0.384923 O\n0.944568 0.552012 0.387181 O\n0.440284 0.056986 0.383721 O\n0.061803 0.436936 0.615944 O\n0.556842 0.939538 0.612483 O\n0.060187 0.938444 0.615579 O\n0.557719 0.436858 0.613565 O\n",
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"formula_full": "Ba4 Y2 Tl2 Co4 O14",
"formula_reduced": "Ba2YTlCo2O7",
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{
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"structure_string": "Li2 Ta2 O6\n1.0\n4.882784 -2.604145 0.000000\n4.882784 2.604145 0.000000\n3.493910 0.000000 4.291357\nLi Ta O\n2 2 6\ndirect\n0.282257 0.282257 0.282257 Li\n0.782257 0.782257 0.782257 Li\n0.999447 0.999447 0.999447 Ta\n0.499447 0.499447 0.499447 Ta\n0.225986 0.619858 0.860653 O\n0.119858 0.725986 0.360653 O\n0.360653 0.119858 0.725986 O\n0.725986 0.360653 0.119858 O\n0.619858 0.860653 0.225986 O\n0.860653 0.225986 0.619858 O\n",
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"density": 7.178371517686228,
"density_atomic": 0.0916310544053968,
"volume": 109.13330709649708,
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"formula_full": "Li2 Ta2 O6",
"formula_reduced": "LiTaO3",
"formula_anonymous": "ABC3",
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},
{
"id": "mp-1079203",
"created_at": "2022-09-04T14:47:04.234359Z",
"structure_string": "Nd2 Ge4 Pd2\n1.0\n2.174678 -8.697490 0.000000\n2.174678 8.697490 0.000000\n0.000000 0.000000 4.420036\nNd Ge Pd\n2 4 2\ndirect\n0.892507 0.107493 0.250000 Nd\n0.107493 0.892507 0.750000 Nd\n0.536274 0.463726 0.250000 Ge\n0.463726 0.536274 0.750000 Ge\n0.252271 0.747729 0.250000 Ge\n0.747729 0.252271 0.750000 Ge\n0.677200 0.322800 0.250000 Pd\n0.322800 0.677200 0.750000 Pd\n",
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"volume": 167.20324482395617,
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"formula_full": "Nd2 Ge4 Pd2",
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]
}