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{
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{
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"formula_full": "Ca2 Gd4 Ge8 O24",
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{
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"structure_string": "Na6 Be6 Pb4 F26\n1.0\n7.149542 0.000000 0.000000\n0.000000 9.557184 0.000000\n0.000000 4.757659 8.392505\nNa Be Pb F\n6 6 4 26\ndirect\n0.493789 0.338422 0.322636 Na\n0.993789 0.661578 0.677364 Na\n0.507114 0.660396 0.677365 Na\n0.007114 0.339604 0.322635 Na\n0.758625 0.740516 0.003374 Na\n0.258625 0.259484 0.996626 Na\n0.750640 0.026534 0.595048 Be\n0.750886 0.593154 0.375136 Be\n0.752904 0.373906 0.030000 Be\n0.250640 0.973466 0.404952 Be\n0.250886 0.406846 0.624864 Be\n0.252904 0.626094 0.970000 Be\n0.752569 0.992178 0.240108 Pb\n0.753747 0.250601 0.764074 Pb\n0.252569 0.007822 0.759892 Pb\n0.253747 0.749399 0.235926 Pb\n0.575949 0.080814 0.659371 F\n0.578412 0.662007 0.258661 F\n0.579363 0.255015 0.077505 F\n0.075949 0.919186 0.340629 F\n0.078412 0.337993 0.741339 F\n0.079363 0.744985 0.922495 F\n0.423275 0.911480 0.347836 F\n0.425009 0.346479 0.737671 F\n0.427648 0.743307 0.916569 F\n0.923275 0.088520 0.652164 F\n0.925009 0.653521 0.262329 F\n0.927648 0.256693 0.083431 F\n0.747802 0.125547 0.408527 F\n0.746971 0.405676 0.463392 F\n0.747782 0.466564 0.123183 F\n0.247802 0.874453 0.591473 F\n0.246971 0.594324 0.536608 F\n0.247782 0.533436 0.876817 F\n0.753225 0.843955 0.662126 F\n0.751615 0.658356 0.494816 F\n0.754140 0.485555 0.845777 F\n0.253225 0.156045 0.337874 F\n0.251615 0.341644 0.505184 F\n0.254140 0.514445 0.154223 F\n0.813535 0.990478 0.993409 F\n0.313535 0.009522 0.006591 F\n",
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"formula_full": "Na6 Be6 Pb4 F26",
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},
{
"id": "mp-1028938",
"created_at": "2022-09-04T14:44:28.217136Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n1.697860 -2.940780 0.000000\n1.697860 2.940780 0.000000\n0.000000 0.000000 38.837335\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.000000 0.000000 0.330110 Te\n0.000000 0.000000 0.706100 Te\n0.000000 0.000000 0.233467 Te\n0.000000 0.000000 0.608987 Te\n0.000000 0.000000 0.469643 Mo\n0.333333 0.666667 0.281761 Mo\n0.000000 0.000000 0.093913 W\n0.333333 0.666667 0.657547 W\n0.333333 0.666667 0.427155 Se\n0.333333 0.666667 0.512198 Se\n0.333333 0.666667 0.055113 S\n0.333333 0.666667 0.132755 S\n",
"nsites": 12,
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"elements": [
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"formula_full": "Te4 Mo2 W2 Se2 S2",
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"formula_anonymous": "ABCDE2",
"energy": -83.89137703,
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"spacegroup": 156
},
{
"id": "mp-774736",
"created_at": "2022-09-04T14:44:50.138550Z",
"structure_string": "Li4 Cu4 S4\n1.0\n-4.288314 4.305409 -0.014055\n4.295003 -0.011083 5.511826\n4.285433 4.302539 -0.001176\nLi Cu S\n4 4 4\ndirect\n0.513090 0.027902 0.238297 Li\n0.760577 0.526143 0.487225 Li\n0.233044 0.465877 0.511977 Li\n0.482132 0.965529 0.771301 Li\n0.499482 0.503028 0.002637 Cu\n-0.001217 0.996932 0.997137 Cu\n0.004977 0.495780 0.002769 Cu\n0.996408 0.997915 0.494765 Cu\n0.851435 0.246569 0.853626 S\n0.395845 0.245733 0.399659 S\n0.145794 0.745982 0.151942 S\n0.596361 0.747033 0.602922 S\n",
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"elements": [
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],
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"volume": 203.15417818704148,
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"formula_full": "Li4 Cu4 S4",
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"spacegroup": 9
},
{
"id": "mp-1519963",
"created_at": "2022-09-04T14:44:28.198691Z",
"structure_string": "Ba4 Sr4 Ca4 W4 O24\n1.0\n8.509035 0.000000 0.000000\n0.000000 8.577585 0.000000\n0.000000 0.000000 8.540447\nBa Sr Ca W O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n0.744855 0.749791 0.745350 Sr\n0.255145 0.250209 0.745350 Sr\n0.255145 0.749791 0.254650 Sr\n0.744855 0.250209 0.254650 Sr\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.000000 Ca\n0.257781 0.251322 0.247212 W\n0.742219 0.748678 0.247212 W\n0.742219 0.251322 0.752788 W\n0.257781 0.748678 0.752788 W\n0.032949 0.205949 0.272820 O\n0.967051 0.794051 0.272820 O\n0.967051 0.205949 0.727180 O\n0.032949 0.794051 0.727180 O\n0.305834 0.030802 0.197506 O\n0.305834 0.969198 0.802494 O\n0.694166 0.969198 0.197506 O\n0.694166 0.030802 0.802494 O\n0.220350 0.285729 0.025758 O\n0.779650 0.285729 0.974242 O\n0.220350 0.714271 0.974242 O\n0.779650 0.714271 0.025758 O\n0.472262 0.319761 0.208576 O\n0.527738 0.680239 0.208576 O\n0.527738 0.319761 0.791424 O\n0.472262 0.680239 0.791424 O\n0.203503 0.466696 0.311638 O\n0.203503 0.533304 0.688362 O\n0.796497 0.533304 0.311638 O\n0.796497 0.466696 0.688362 O\n0.308235 0.197715 0.466163 O\n0.691765 0.197715 0.533837 O\n0.308235 0.802285 0.533837 O\n0.691765 0.802285 0.466163 O\n",
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"formula_full": "Ba4 Sr4 Ca4 W4 O24",
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},
{
"id": "mp-1110789",
"created_at": "2022-09-04T14:44:29.011459Z",
"structure_string": "Rb2 Nd1 Ag1 F6\n1.0\n0.000000 4.734949 4.734949\n4.734949 0.000000 4.734949\n4.734949 4.734949 0.000000\nRb Nd Ag F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.740038 0.259962 0.259962 F\n0.259962 0.259962 0.740038 F\n0.259962 0.740038 0.740038 F\n0.259962 0.740038 0.259962 F\n0.740038 0.259962 0.740038 F\n0.740038 0.740038 0.259962 F\n",
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],
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{
"id": "mp-1221344",
"created_at": "2022-09-04T14:44:43.286061Z",
"structure_string": "Na8 Zr4 Si24 O60\n1.0\n7.147761 -7.360792 0.000000\n7.147761 7.360792 0.000000\n0.000000 0.000000 14.568128\nNa Zr Si O\n8 4 24 60\ndirect\n0.989092 0.510908 0.750000 Na\n0.510908 0.989092 0.250000 Na\n0.010908 0.489092 0.250000 Na\n0.489092 0.010908 0.750000 Na\n0.247572 0.752428 0.484760 Na\n0.752428 0.247572 0.515240 Na\n0.252428 0.747572 0.984760 Na\n0.747572 0.252428 0.015240 Na\n0.000000 0.500000 0.500000 Zr\n0.500000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.992343 0.229861 0.661890 Si\n0.229861 0.992343 0.338110 Si\n0.729861 0.492343 0.161890 Si\n0.492343 0.729861 0.838110 Si\n0.007657 0.770139 0.338110 Si\n0.770139 0.007657 0.661890 Si\n0.270139 0.507657 0.838110 Si\n0.507657 0.270139 0.161890 Si\n0.708694 0.509724 0.376863 Si\n0.509724 0.708694 0.623137 Si\n0.009724 0.208694 0.876863 Si\n0.208694 0.009724 0.123137 Si\n0.291306 0.490276 0.623137 Si\n0.490276 0.291306 0.376863 Si\n0.990276 0.791306 0.123137 Si\n0.791306 0.990276 0.876863 Si\n0.813989 0.715914 0.641688 Si\n0.715914 0.813989 0.358312 Si\n0.215914 0.313989 0.141688 Si\n0.313989 0.215914 0.858312 Si\n0.186011 0.284086 0.358312 Si\n0.284086 0.186011 0.641688 Si\n0.784086 0.686011 0.858312 Si\n0.686011 0.784086 0.141688 Si\n0.664308 0.682394 0.608328 O\n0.682394 0.664308 0.391672 O\n0.182394 0.164308 0.108328 O\n0.164308 0.182394 0.891672 O\n0.335692 0.317606 0.391672 O\n0.317606 0.335692 0.608328 O\n0.817606 0.835692 0.891672 O\n0.835692 0.817606 0.108328 O\n0.991033 0.269350 0.771726 O\n0.269350 0.991033 0.228274 O\n0.769350 0.491033 0.271726 O\n0.491033 0.769350 0.728274 O\n0.008967 0.730650 0.228274 O\n0.730650 0.008967 0.771726 O\n0.230650 0.508967 0.728274 O\n0.508967 0.230650 0.271726 O\n0.829346 0.670654 0.750000 O\n0.670654 0.829346 0.250000 O\n0.170654 0.329346 0.250000 O\n0.329346 0.170654 0.750000 O\n0.921398 0.638602 0.586109 O\n0.638602 0.921398 0.413891 O\n0.138602 0.421398 0.086109 O\n0.421398 0.138602 0.913891 O\n0.078602 0.361398 0.413891 O\n0.361398 0.078602 0.586109 O\n0.861398 0.578602 0.913891 O\n0.578602 0.861398 0.086109 O\n0.566712 0.433288 0.382344 O\n0.433288 0.566712 0.617656 O\n0.933288 0.066712 0.882344 O\n0.066712 0.933288 0.117656 O\n0.030820 0.637132 0.393684 O\n0.637132 0.030820 0.606316 O\n0.137132 0.530820 0.893684 O\n0.530820 0.137132 0.106316 O\n0.969180 0.362868 0.606316 O\n0.362868 0.969180 0.393684 O\n0.862868 0.469180 0.106316 O\n0.469180 0.862868 0.893684 O\n0.874039 0.842897 0.364163 O\n0.842897 0.874039 0.635838 O\n0.342897 0.374039 0.864162 O\n0.374039 0.342897 0.135837 O\n0.125961 0.157103 0.635838 O\n0.157103 0.125961 0.364163 O\n0.657103 0.625961 0.135837 O\n0.625961 0.657103 0.864162 O\n0.130589 0.869411 0.362985 O\n0.869411 0.130589 0.637015 O\n0.369411 0.630589 0.862985 O\n0.630589 0.369411 0.137015 O\n0.810335 0.449350 0.448414 O\n0.449350 0.810335 0.551586 O\n0.949350 0.310335 0.948414 O\n0.310335 0.949350 0.051586 O\n0.189665 0.550650 0.551586 O\n0.550650 0.189665 0.448414 O\n0.050650 0.689665 0.051586 O\n0.689665 0.050650 0.948414 O\n",
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