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{
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{
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{
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{
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"structure_string": "Sr1 Ca1 Zr1 Sn1 O6\n1.0\n-0.000000 -4.131122 -4.131122\n4.131122 -0.000000 -4.131122\n4.131122 -4.131122 0.000000\nSr Ca Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n-0.000000 0.000000 0.000000 Sn\n0.752234 0.247766 0.247766 O\n0.247766 0.752234 0.752234 O\n0.752234 0.247766 0.752234 O\n0.247766 0.752234 0.247766 O\n0.752234 0.752234 0.247766 O\n0.247766 0.247766 0.752234 O\n",
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{
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"created_at": "2022-09-04T14:39:06.680166Z",
"structure_string": "Er8 Zn10 Ge12\n1.0\n2.115329 -9.322271 0.000000\n2.115329 9.322271 0.000000\n0.000000 0.000000 15.266735\nEr Zn Ge\n8 10 12\ndirect\n0.017843 0.982157 0.763554 Er\n0.982157 0.017843 0.263554 Er\n0.174722 0.825278 0.318718 Er\n0.825278 0.174722 0.818718 Er\n0.167153 0.832847 0.959878 Er\n0.832847 0.167153 0.459878 Er\n0.032691 0.967309 0.499837 Er\n0.967309 0.032691 0.999837 Er\n0.344464 0.655536 0.990404 Zn\n0.655536 0.344464 0.490404 Zn\n0.300775 0.699225 0.639413 Zn\n0.699225 0.300775 0.139413 Zn\n0.650364 0.349636 0.782304 Zn\n0.349636 0.650364 0.282304 Zn\n0.151895 0.848105 0.636477 Zn\n0.848105 0.151895 0.136477 Zn\n0.434784 0.565216 0.579013 Zn\n0.565216 0.434784 0.079013 Zn\n0.228816 0.771184 0.497610 Ge\n0.771184 0.228816 0.997610 Ge\n0.430752 0.569248 0.856373 Ge\n0.569248 0.430752 0.356373 Ge\n0.223559 0.776441 0.778333 Ge\n0.776441 0.223559 0.278333 Ge\n0.559903 0.440097 0.909090 Ge\n0.440097 0.559903 0.409090 Ge\n0.566938 0.433062 0.634250 Ge\n0.433062 0.566938 0.134250 Ge\n0.112749 0.887251 0.146121 Ge\n0.887251 0.112749 0.646121 Ge\n",
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{
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"structure_string": "K2 In1 Ag1 Cl6\n1.0\n0.000000 5.248430 5.248430\n5.248430 0.000000 5.248430\n5.248430 5.248430 0.000000\nK In Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Ag\n0.757364 0.242636 0.242636 Cl\n0.242636 0.242636 0.757364 Cl\n0.242636 0.757364 0.757364 Cl\n0.242636 0.757364 0.242636 Cl\n0.757364 0.242636 0.757364 Cl\n0.757364 0.757364 0.242636 Cl\n",
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{
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"structure_string": "Ca8 P8 O44\n1.0\n7.594686 0.000000 0.000000\n0.000000 10.732560 0.000000\n0.000000 4.700057 11.491533\nCa P O\n8 8 44\ndirect\n0.495364 0.763618 0.483774 Ca\n0.995364 0.736382 0.516226 Ca\n0.504636 0.236382 0.516226 Ca\n0.004636 0.263618 0.483774 Ca\n0.638884 0.158549 0.269462 Ca\n0.138884 0.341451 0.730538 Ca\n0.361116 0.841451 0.730538 Ca\n0.861116 0.658549 0.269462 Ca\n0.520750 0.517512 0.753112 P\n0.020750 0.982488 0.246888 P\n0.479250 0.482488 0.246888 P\n0.979250 0.017512 0.753112 P\n0.745258 0.987708 0.563750 P\n0.245258 0.512292 0.436250 P\n0.254742 0.012292 0.436250 P\n0.754742 0.487708 0.563750 P\n0.749213 0.371184 0.521068 O\n0.249213 0.128816 0.478932 O\n0.250787 0.628816 0.478932 O\n0.750787 0.871184 0.521068 O\n0.738683 0.628048 0.461304 O\n0.238683 0.871952 0.538696 O\n0.261317 0.371952 0.538696 O\n0.761317 0.128048 0.461304 O\n0.482102 0.670413 0.685980 O\n0.982102 0.829587 0.314020 O\n0.517898 0.329587 0.314020 O\n0.017898 0.170413 0.685980 O\n0.650745 0.560529 0.209001 O\n0.150745 0.939471 0.790999 O\n0.349255 0.439471 0.790999 O\n0.849255 0.060529 0.209001 O\n0.583830 0.469332 0.642102 O\n0.083830 0.030668 0.357898 O\n0.416170 0.530668 0.357898 O\n0.916170 0.969332 0.642102 O\n0.575364 0.993022 0.629328 O\n0.075364 0.506978 0.370672 O\n0.424636 0.006978 0.370672 O\n0.924636 0.493022 0.629328 O\n0.668841 0.487650 0.837518 O\n0.168841 0.012350 0.162482 O\n0.331159 0.512350 0.162482 O\n0.831159 0.987650 0.837518 O\n0.542553 0.835702 0.227018 O\n0.042553 0.664298 0.772982 O\n0.457447 0.164298 0.772982 O\n0.957447 0.335702 0.227018 O\n0.520939 0.766644 0.959057 O\n0.020939 0.733356 0.040943 O\n0.479061 0.233356 0.040943 O\n0.979061 0.266644 0.959057 O\n0.594120 0.312951 0.045891 O\n0.094120 0.187049 0.954109 O\n0.405880 0.687049 0.954109 O\n0.905880 0.812951 0.045891 O\n0.568698 0.152858 0.848575 O\n0.068698 0.347142 0.151425 O\n0.431302 0.847142 0.151425 O\n0.931302 0.652858 0.848575 O\n",
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{
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{
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"structure_string": "Na4 Sn2 C2 S2 O14\n1.0\n7.106612 0.000000 0.000000\n0.000000 5.476595 0.000000\n0.000000 0.436907 9.369289\nNa Sn C S O\n4 2 2 2 14\ndirect\n0.495937 0.234955 0.789955 Na\n0.004063 0.234955 0.789955 Na\n0.504063 0.765045 0.210045 Na\n0.995937 0.765045 0.210045 Na\n0.750000 0.766553 0.625969 Sn\n0.250000 0.233447 0.374031 Sn\n0.750000 0.736831 0.917336 C\n0.250000 0.263169 0.082664 C\n0.250000 0.731934 0.606479 S\n0.750000 0.268066 0.393521 S\n0.250000 0.266144 0.948118 O\n0.750000 0.945705 0.838510 O\n0.750000 0.536602 0.843694 O\n0.081217 0.859399 0.663060 O\n0.418783 0.859399 0.663060 O\n0.750000 0.245168 0.554800 O\n0.250000 0.470331 0.653386 O\n0.750000 0.529669 0.346614 O\n0.250000 0.754832 0.445200 O\n0.581217 0.140601 0.336940 O\n0.918783 0.140601 0.336940 O\n0.250000 0.463398 0.156306 O\n0.250000 0.054295 0.161490 O\n0.750000 0.733856 0.051882 O\n",
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"formula_full": "Na4 Sn2 C2 S2 O14",
"formula_reduced": "Na2SnCSO7",
"formula_anonymous": "ABCD2E7",
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},
{
"id": "mp-1215648",
"created_at": "2022-09-04T14:39:19.587356Z",
"structure_string": "Zn4 Te3 O1\n1.0\n-2.948231 -2.948231 0.000000\n0.000000 2.948231 -2.948231\n8.727484 -8.727484 -5.779253\nZn Te O\n4 3 1\ndirect\n0.988671 0.977341 0.966012 Zn\n0.746192 0.492384 0.238575 Zn\n0.504263 0.008525 0.512788 Zn\n0.263368 0.526736 0.790105 Zn\n0.054262 0.108524 0.162786 Te\n0.811895 0.623790 0.435686 Te\n0.569669 0.139339 0.709008 Te\n0.311680 0.623361 0.935041 O\n",
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"volume": 201.95338307276594,
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"formula_full": "Zn4 Te3 O1",
"formula_reduced": "Zn4Te3O",
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"spacegroup": 160
},
{
"id": "mp-776259",
"created_at": "2022-09-04T14:39:24.797926Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.712349 0.000000 0.000000\n-2.895643 8.236201 0.000000\n-2.921982 -4.094865 7.141452\nHf N O\n16 16 8\ndirect\n0.487385 0.499102 0.499695 Hf\n0.787724 0.537065 0.251475 Hf\n0.036540 0.752399 0.785693 Hf\n0.523122 0.749876 0.281639 Hf\n0.712549 0.969916 0.761034 Hf\n0.996716 0.499668 0.987932 Hf\n0.496997 0.999120 0.000853 Hf\n0.017501 0.006325 0.507553 Hf\n0.759390 0.213007 0.467336 Hf\n0.241896 0.282225 0.030060 Hf\n0.256397 0.796455 0.536860 Hf\n0.749183 0.712868 0.965746 Hf\n0.280434 0.029978 0.240129 Hf\n0.969551 0.242012 0.210547 Hf\n0.466504 0.253425 0.719149 Hf\n0.213889 0.456726 0.748583 Hf\n0.231827 0.265484 0.273962 N\n0.452277 0.724337 0.484098 N\n0.495821 0.961248 0.233517 N\n0.987683 0.759640 0.532061 N\n0.262241 0.033085 0.984145 N\n0.963209 0.225972 0.950030 N\n0.004385 0.232386 0.461142 N\n0.239009 0.226524 0.770479 N\n0.031119 0.772996 0.043733 N\n0.739690 0.964308 0.014606 N\n0.510490 0.043841 0.774790 N\n0.274929 0.545593 0.035537 N\n0.230083 0.989913 0.453719 N\n0.951547 0.465236 0.724591 N\n0.728018 0.456603 0.973747 N\n0.465319 0.513988 0.734166 N\n0.724323 0.276083 0.237932 O\n0.772087 0.736653 0.726226 O\n0.542619 0.489434 0.265862 O\n0.754539 0.768890 0.227872 O\n0.774750 0.011111 0.547320 O\n0.550671 0.278874 0.512198 O\n0.042366 0.528193 0.276810 O\n0.275222 0.729439 0.767173 O\n",
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"elements": [
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],
"chemical_system": "Hf-N-O",
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"density_atomic": 0.07805689451398208,
"volume": 512.4467255462607,
"volume_molar": 7.715065783101674,
"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
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"updated_at": "2021-11-28T01:34:36.813000Z",
"spacegroup": 1
}
]
}