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{
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"results": [
{
"id": "mp-558541",
"created_at": "2022-09-04T14:43:35.249682Z",
"structure_string": "H18 C6 Se2 S2 N4 Cl2\n1.0\n5.693720 0.000000 0.000000\n1.772237 8.112794 0.000000\n1.314418 2.847839 8.657813\nH C Se S N Cl\n18 6 2 2 4 2\ndirect\n0.548042 0.045748 0.837455 H\n0.285897 0.856553 0.067416 H\n0.630177 0.646763 0.000928 H\n0.180794 0.092307 0.515327 H\n0.198025 0.197090 0.306500 H\n0.801975 0.802910 0.693500 H\n0.714103 0.143447 0.932584 H\n0.157973 0.505295 0.867092 H\n0.141560 0.276023 0.932834 H\n0.451958 0.954252 0.162545 H\n0.819206 0.907693 0.484673 H\n0.813925 0.135276 0.739550 H\n0.842027 0.494705 0.132908 H\n0.369823 0.353237 0.999072 H\n0.186075 0.864724 0.260450 H\n0.858440 0.723977 0.067166 H\n0.983884 0.688745 0.566308 H\n0.016116 0.311255 0.433692 H\n0.175154 0.215055 0.420194 C\n0.259915 0.372409 0.903636 C\n0.824846 0.784945 0.579806 C\n0.657051 0.145881 0.822323 C\n0.740085 0.627591 0.096364 C\n0.342949 0.854119 0.177677 C\n0.447383 0.310282 0.440390 Se\n0.552617 0.689718 0.559610 Se\n0.533195 0.650233 0.256340 S\n0.466805 0.349767 0.743660 S\n0.705845 0.644607 0.376632 N\n0.294155 0.355393 0.623368 N\n0.655665 0.476963 0.700325 N\n0.344335 0.523037 0.299675 N\n0.720365 0.156068 0.204921 Cl\n0.279635 0.843932 0.795079 Cl\n",
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],
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"formula_full": "H18 C6 Se2 S2 N4 Cl2",
"formula_reduced": "H9C3SeSN2Cl",
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"spacegroup": 2
},
{
"id": "mp-640470",
"created_at": "2022-09-04T14:43:35.251355Z",
"structure_string": "Pu4 In2 Pt4\n1.0\n7.915305 0.000000 0.000000\n0.000000 7.915305 0.000000\n0.000000 0.000000 3.760671\nPu In Pt\n4 2 4\ndirect\n0.668079 0.168079 0.500000 Pu\n0.168079 0.331921 0.500000 Pu\n0.331921 0.831921 0.500000 Pu\n0.831921 0.668079 0.500000 Pu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.866332 0.366332 0.000000 Pt\n0.633668 0.866332 0.000000 Pt\n0.133668 0.633668 0.000000 Pt\n0.366332 0.133668 0.000000 Pt\n",
"nsites": 10,
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"elements": [
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"density": 13.996568345888535,
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"volume": 235.61375972150006,
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"formula_full": "Pu4 In2 Pt4",
"formula_reduced": "Pu2InPt2",
"formula_anonymous": "AB2C2",
"energy": -94.26264739,
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"updated_at": "2021-11-28T01:36:22.447000Z",
"spacegroup": 127
},
{
"id": "mp-676143",
"created_at": "2022-09-04T14:43:35.274137Z",
"structure_string": "Ce5 Ag1 Se8\n1.0\n-4.423953 4.423953 4.511988\n4.423953 -4.423953 4.511988\n4.423953 4.423953 -4.511988\nCe Ag Se\n5 1 8\ndirect\n0.012120 0.632804 0.880126 Ce\n0.868006 0.987880 0.620684 Ce\n0.752678 0.131994 0.119874 Ce\n0.500000 0.500000 0.000000 Ce\n0.367196 0.247322 0.379316 Ce\n0.250000 0.750000 0.500000 Ag\n0.136374 0.384998 0.111655 Se\n0.643329 0.245681 0.760299 Se\n0.975282 0.863626 0.248624 Se\n0.754319 0.514618 0.397649 Se\n0.485382 0.883030 0.239701 Se\n0.615002 0.726658 0.751376 Se\n0.273342 0.024718 0.888345 Se\n0.116970 0.356671 0.602351 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.770197156803499,
"density_atomic": 0.039635021640043504,
"volume": 353.222968493493,
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"formula_full": "Ce5 Ag1 Se8",
"formula_reduced": "Ce5AgSe8",
"formula_anonymous": "AB5C8",
"energy": -87.08179084,
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"spacegroup": 82
},
{
"id": "mp-1042787",
"created_at": "2022-09-04T14:43:34.490844Z",
"structure_string": "Zn4 Cr4 As8 O28\n1.0\n8.656192 0.000000 0.000000\n0.000000 7.359772 0.000000\n0.000000 3.807835 9.023110\nZn Cr As O\n4 4 8 28\ndirect\n0.070257 0.730079 0.896260 Zn\n0.570257 0.269921 0.603740 Zn\n0.929743 0.269921 0.103740 Zn\n0.429743 0.730079 0.396260 Zn\n0.943849 0.200504 0.667130 Cr\n0.443849 0.799496 0.832870 Cr\n0.056151 0.799496 0.332870 Cr\n0.556151 0.200504 0.167130 Cr\n0.774360 0.564609 0.749400 As\n0.274360 0.435391 0.750600 As\n0.225640 0.435391 0.250600 As\n0.725640 0.564609 0.249400 As\n0.727979 0.969163 0.962920 As\n0.227979 0.030837 0.537080 As\n0.272021 0.030837 0.037080 As\n0.772021 0.969163 0.462920 As\n0.734501 0.135381 0.047041 O\n0.234501 0.864619 0.452959 O\n0.265499 0.864619 0.952959 O\n0.765499 0.135381 0.547041 O\n0.596845 0.642945 0.765725 O\n0.096845 0.357055 0.734275 O\n0.403155 0.357055 0.234275 O\n0.903155 0.642945 0.265725 O\n0.899257 0.533838 0.893009 O\n0.399257 0.466162 0.606991 O\n0.100743 0.466162 0.106991 O\n0.600743 0.533838 0.393009 O\n0.861110 0.746106 0.587593 O\n0.361110 0.253894 0.912407 O\n0.138890 0.253894 0.412407 O\n0.638890 0.746106 0.087593 O\n0.912822 0.022501 0.329687 O\n0.412822 0.977499 0.170313 O\n0.087178 0.977499 0.670313 O\n0.587178 0.022501 0.829687 O\n0.735928 0.363754 0.201174 O\n0.235928 0.636246 0.298826 O\n0.264072 0.636246 0.798826 O\n0.764072 0.363754 0.701174 O\n0.596805 0.936523 0.399828 O\n0.096805 0.063477 0.100172 O\n0.403195 0.063477 0.600172 O\n0.903195 0.936523 0.899828 O\n",
"nsites": 44,
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"elements": [
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"As",
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],
"chemical_system": "As-Cr-O-Zn",
"density": 4.382081280684388,
"density_atomic": 0.0765429477570734,
"volume": 574.8406781986512,
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"formula_full": "Zn4 Cr4 As8 O28",
"formula_reduced": "ZnCrAs2O7",
"formula_anonymous": "ABC2D7",
"energy": -297.57845473,
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"spacegroup": 14
},
{
"id": "mp-1224563",
"created_at": "2022-09-04T14:43:34.608254Z",
"structure_string": "Ho14 Ag51\n1.0\n6.368370 -11.030341 0.000000\n6.368370 11.030341 0.000000\n0.000000 0.000000 9.384828\nHo Ag\n14 51\ndirect\n0.134252 0.661696 0.500000 Ho\n0.527444 0.865748 0.500000 Ho\n0.338304 0.472556 0.500000 Ho\n0.198460 0.005215 0.500000 Ho\n0.806754 0.801540 0.500000 Ho\n0.994785 0.193246 0.500000 Ho\n0.780219 0.059166 0.000000 Ho\n0.278947 0.219781 0.000000 Ho\n0.940834 0.721053 0.000000 Ho\n0.550782 0.614451 0.000000 Ho\n0.063669 0.449218 0.000000 Ho\n0.385549 0.936331 0.000000 Ho\n0.666667 0.333333 0.691985 Ho\n0.666667 0.333333 0.308015 Ho\n0.770713 0.998044 0.667042 Ag\n0.227331 0.229287 0.667042 Ag\n0.001956 0.772669 0.667042 Ag\n0.562175 0.669024 0.666793 Ag\n0.106849 0.437825 0.666793 Ag\n0.330976 0.893151 0.666793 Ag\n0.562175 0.669024 0.333207 Ag\n0.106849 0.437825 0.333207 Ag\n0.330976 0.893151 0.333207 Ag\n0.770713 0.998044 0.332958 Ag\n0.227331 0.229287 0.332958 Ag\n0.001956 0.772669 0.332958 Ag\n0.159768 0.711089 0.848072 Ag\n0.551321 0.840232 0.848072 Ag\n0.288911 0.448679 0.848072 Ag\n0.171595 0.954053 0.848713 Ag\n0.782458 0.828405 0.848713 Ag\n0.045947 0.217542 0.848713 Ag\n0.171595 0.954053 0.151287 Ag\n0.782458 0.828405 0.151287 Ag\n0.045947 0.217542 0.151287 Ag\n0.159768 0.711089 0.151928 Ag\n0.551321 0.840232 0.151928 Ag\n0.288911 0.448679 0.151928 Ag\n0.726314 0.154859 0.500000 Ag\n0.428546 0.273686 0.500000 Ag\n0.845141 0.571454 0.500000 Ag\n0.606235 0.511495 0.500000 Ag\n0.905260 0.393765 0.500000 Ag\n0.488505 0.094740 0.500000 Ag\n0.333333 0.666667 0.000000 Ag\n0.000000 0.000000 0.000000 Ag\n0.858281 0.255694 0.760172 Ag\n0.397413 0.141719 0.760172 Ag\n0.744306 0.602587 0.760172 Ag\n0.477725 0.407921 0.768652 Ag\n0.930197 0.522275 0.768652 Ag\n0.592079 0.069803 0.768652 Ag\n0.477725 0.407921 0.231348 Ag\n0.930197 0.522275 0.231348 Ag\n0.592079 0.069803 0.231348 Ag\n0.858281 0.255694 0.239828 Ag\n0.397413 0.141719 0.239828 Ag\n0.744306 0.602587 0.239828 Ag\n0.333333 0.666667 0.696700 Ag\n0.000000 0.000000 0.696980 Ag\n0.000000 0.000000 0.303020 Ag\n0.333333 0.666667 0.303300 Ag\n0.796667 0.341490 0.000000 Ag\n0.544823 0.203333 0.000000 Ag\n0.658510 0.455177 0.000000 Ag\n",
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"formula_full": "Ho14 Ag51",
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{
"id": "mp-1223369",
"created_at": "2022-09-04T14:43:34.635254Z",
"structure_string": "La4 Cr2 Fe2 O12\n1.0\n-0.000002 -5.601910 0.000008\n-5.604499 -0.000002 -0.000521\n-0.000800 0.000011 -7.912379\nLa Cr Fe O\n4 2 2 12\ndirect\n0.471441 0.492184 0.750033 La\n0.971425 0.007814 0.749959 La\n0.528574 0.507829 0.249984 La\n0.028575 0.992194 0.250046 La\n0.500010 0.999989 0.500012 Cr\n0.999967 0.499996 0.999992 Cr\n0.499999 0.999993 0.999998 Fe\n0.000004 0.500008 0.500002 Fe\n0.015694 0.581762 0.750388 O\n0.515690 0.918237 0.749606 O\n0.984310 0.418240 0.249610 O\n0.484311 0.081766 0.250387 O\n0.218526 0.219414 0.955795 O\n0.718521 0.280587 0.544196 O\n0.780866 0.781012 0.455912 O\n0.280865 0.718985 0.044090 O\n0.781476 0.780577 0.044203 O\n0.281480 0.719414 0.455792 O\n0.219131 0.218982 0.544081 O\n0.719133 0.281018 0.955911 O\n",
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{
"id": "mp-1222721",
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"structure_string": "La1 Ti1 Al1 Pb1 O6\n1.0\n0.000000 3.892729 3.892729\n3.892729 0.000000 3.892729\n3.892729 3.892729 0.000000\nLa Ti Al Pb O\n1 1 1 1 6\ndirect\n0.500000 0.500000 0.500000 La\n0.250000 0.250000 0.250000 Ti\n0.750000 0.750000 0.750000 Al\n0.000000 0.000000 0.000000 Pb\n0.503278 0.503278 0.996722 O\n0.996722 0.996722 0.503278 O\n0.996722 0.503278 0.503278 O\n0.503278 0.996722 0.996722 O\n0.996722 0.503278 0.996722 O\n0.503278 0.996722 0.503278 O\n",
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{
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"structure_string": "Li1 Lu1 Hg2\n1.0\n0.000000 3.511195 3.511195\n3.511195 0.000000 3.511195\n3.511195 3.511195 0.000000\nLi Lu Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Li2 Fe2 W4 O16\n1.0\n5.777082 4.716201 0.000000\n-5.777082 4.716201 0.000000\n0.000000 0.100617 5.016930\nLi Fe W O\n2 2 4 16\ndirect\n0.841765 0.158235 0.250000 Li\n0.158235 0.841765 0.750000 Li\n0.670825 0.329175 0.750000 Fe\n0.329175 0.670825 0.250000 Fe\n0.839434 0.663078 0.244101 W\n0.336922 0.160566 0.255899 W\n0.160566 0.336922 0.755899 W\n0.663078 0.839434 0.744101 W\n0.696775 0.577490 0.922695 O\n0.422510 0.303225 0.577305 O\n0.303225 0.422510 0.077305 O\n0.577490 0.696775 0.422695 O\n0.799478 0.437534 0.413484 O\n0.562466 0.200522 0.086516 O\n0.200522 0.562466 0.586516 O\n0.437534 0.799478 0.913484 O\n0.903507 0.806120 0.556122 O\n0.193880 0.096493 0.943878 O\n0.096493 0.193880 0.443878 O\n0.806120 0.903507 0.056122 O\n0.071768 0.683567 0.108874 O\n0.316433 0.928232 0.391126 O\n0.928232 0.316433 0.891126 O\n0.683567 0.071768 0.608874 O\n",
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