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{
"id": "mp-1204300",
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"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n-0.000000 -0.000000 6.604197\n9.329241 -0.000000 3.302099\n-0.000000 28.658410 3.302099\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174490 0.433130 0.977979 Na\n0.585599 0.566870 0.022021 Na\n0.357620 0.066870 0.477979 Na\n0.902469 0.933130 0.522021 Na\n0.228516 0.954851 0.845525 Ca\n0.028892 0.045149 0.154475 Ca\n0.933367 0.545149 0.345525 Ca\n0.824041 0.454851 0.654475 Ca\n0.353607 0.074841 0.939610 Al\n0.368059 0.925159 0.060390 Al\n0.178448 0.425159 0.439610 Al\n0.043218 0.574841 0.560390 Al\n0.552005 0.402061 0.775781 Al\n0.729847 0.597939 0.224219 Al\n0.704066 0.097939 0.275781 Al\n0.077786 0.902061 0.724219 Al\n0.406942 0.573143 0.895453 Al\n0.875538 0.426857 0.104547 Al\n0.730085 0.926857 0.395453 Al\n0.052395 0.073143 0.604547 Al\n0.748565 0.000000 1.000000 Si\n0.498565 0.500000 0.500000 Si\n0.853132 0.509487 0.836206 Si\n0.198826 0.490513 0.163794 Si\n0.112620 0.990513 0.336206 Si\n0.439339 0.009487 0.663794 Si\n0.229950 0.810927 0.970954 Si\n0.011831 0.189073 0.029046 Si\n0.790877 0.689073 0.470954 Si\n0.950904 0.310927 0.529046 Si\n0.161634 0.674283 0.805840 Si\n0.641756 0.325717 0.194160 Si\n0.585917 0.825717 0.305840 Si\n0.717473 0.174283 0.694160 Si\n0.315353 0.304974 0.860659 Si\n0.480986 0.695026 0.139341 Si\n0.370327 0.195026 0.360659 Si\n0.926012 0.804974 0.639341 Si\n0.777221 0.056868 0.900643 H\n0.734731 0.943132 0.099357 H\n0.584088 0.443132 0.400643 H\n0.427863 0.556868 0.599357 H\n0.758644 0.131728 0.851182 H\n0.741554 0.868272 0.148818 H\n0.640372 0.368272 0.351182 H\n0.359826 0.631728 0.648818 H\n0.707832 0.810613 0.812324 H\n0.330770 0.189387 0.187676 H\n0.268445 0.689387 0.312324 H\n0.270157 0.310613 0.687676 H\n0.638121 0.958418 0.785993 H\n0.382532 0.041582 0.214007 H\n0.346539 0.541582 0.285993 H\n0.174114 0.458418 0.714007 H\n0.790448 0.591205 0.932244 H\n0.313897 0.408795 0.067756 H\n0.131653 0.908795 0.432244 H\n0.472692 0.091205 0.567756 H\n0.862348 0.695699 0.962565 H\n0.520613 0.304301 0.037435 H\n0.308047 0.804301 0.462565 H\n0.574913 0.195699 0.537435 H\n0.084623 0.234140 0.792060 H\n0.110823 0.765860 0.207940 H\n0.068763 0.265860 0.292060 H\n0.626683 0.734140 0.707940 H\n0.195086 0.107601 0.754353 H\n0.057039 0.892399 0.245647 H\n0.052686 0.392399 0.254353 H\n0.699438 0.607601 0.745647 H\n0.688079 0.543759 0.884301 O\n0.116139 0.456241 0.115699 O\n0.981838 0.956241 0.384301 O\n0.322380 0.043759 0.615699 O\n0.740092 0.476995 0.793003 O\n0.010089 0.523005 0.206997 O\n0.967086 0.023005 0.293003 O\n0.283094 0.976995 0.706997 O\n0.618490 0.036701 0.954002 O\n0.609193 0.963299 0.045998 O\n0.405191 0.463299 0.454002 O\n0.322492 0.536701 0.545998 O\n0.326073 0.150141 0.883879 O\n0.360092 0.849859 0.116121 O\n0.226213 0.349859 0.383879 O\n0.959951 0.650141 0.616121 O\n0.115073 0.829777 0.780529 O\n0.725379 0.170223 0.219471 O\n0.694849 0.670223 0.280529 O\n0.645602 0.329777 0.719471 O\n0.313363 0.647181 0.951635 O\n0.912179 0.352819 0.048365 O\n0.710544 0.852819 0.451635 O\n0.014998 0.147181 0.548365 O\n0.273236 0.692722 0.852518 O\n0.818476 0.307278 0.147482 O\n0.715958 0.807278 0.352518 O\n0.875754 0.192722 0.647482 O\n0.507720 0.278324 0.817821 O\n0.603864 0.721676 0.182179 O\n0.536043 0.221676 0.317821 O\n0.075541 0.778324 0.682179 O\n0.179217 0.187141 0.983005 O\n0.349363 0.812859 0.016995 O\n0.116358 0.312859 0.483005 O\n0.912221 0.687141 0.516995 O\n0.282273 0.920224 0.930587 O\n0.133084 0.079776 0.069413 O\n0.952497 0.579776 0.430587 O\n0.962860 0.420224 0.569413 O\n0.303650 0.540445 0.772868 O\n0.616964 0.459555 0.227132 O\n0.594096 0.959555 0.272868 O\n0.826519 0.040445 0.727132 O\n0.339133 0.414845 0.899056 O\n0.653034 0.585155 0.100944 O\n0.503978 0.085155 0.399056 O\n0.988189 0.914845 0.600944 O\n0.072383 0.373440 0.842336 O\n0.288158 0.626560 0.157664 O\n0.195823 0.126560 0.342336 O\n0.664718 0.873440 0.657664 O\n0.923293 0.654020 0.823246 O\n0.400559 0.345980 0.176754 O\n0.327313 0.845980 0.323246 O\n0.496539 0.154020 0.676754 O\n0.965619 0.859989 0.985829 O\n0.811437 0.140011 0.014171 O\n0.575608 0.640011 0.485829 O\n0.701448 0.359989 0.514171 O\n0.861643 0.066750 0.870797 O\n0.799190 0.933250 0.129203 O\n0.678393 0.433250 0.370797 O\n0.482440 0.566750 0.629203 O\n0.580628 0.892523 0.804974 O\n0.278124 0.107477 0.195026 O\n0.223150 0.607477 0.304974 O\n0.135601 0.392523 0.695026 O\n0.840698 0.602469 0.962774 O\n0.405941 0.397531 0.037226 O\n0.193167 0.897531 0.462774 O\n0.553472 0.102469 0.537226 O\n0.143340 0.130654 0.787529 O\n0.061524 0.869346 0.212471 O\n0.023994 0.369346 0.287529 O\n0.680870 0.630654 0.712471 O\n",
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"elements": [
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"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
"formula_reduced": "Na2Ca2Al6Si9(H8O19)2",
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"spacegroup": 43
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{
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"structure_string": "Ba8 Mg2 Si4 N12\n1.0\n0.000000 5.743674 10.301915\n3.986390 0.000000 10.301915\n3.986390 5.743674 0.000000\nBa Mg Si N\n8 2 4 12\ndirect\n0.850044 0.850044 0.149956 Ba\n0.149956 0.149956 0.850044 Ba\n0.399956 0.399956 0.100044 Ba\n0.100044 0.100044 0.399956 Ba\n0.668565 0.668565 0.331435 Ba\n0.331435 0.331435 0.668565 Ba\n0.581435 0.581435 0.918565 Ba\n0.918565 0.918565 0.581435 Ba\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.842169 0.157831 0.157831 Si\n0.157831 0.842169 0.842169 Si\n0.407831 0.092169 0.092169 Si\n0.092169 0.407831 0.407831 Si\n0.783306 0.352887 0.225356 N\n0.638451 0.225356 0.352887 N\n0.225356 0.638451 0.783306 N\n0.352887 0.783306 0.638451 N\n0.466694 0.897113 0.024644 N\n0.611549 0.024644 0.897113 N\n0.024644 0.611549 0.466694 N\n0.897113 0.466694 0.611549 N\n0.885032 0.114968 0.885032 N\n0.114968 0.885032 0.114968 N\n0.364968 0.135032 0.364968 N\n0.135032 0.364968 0.135032 N\n",
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"formula_full": "Ba8 Mg2 Si4 N12",
"formula_reduced": "Ba4Mg(SiN3)2",
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{
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"structure_string": "Na2 Hg1 O2\n1.0\n-1.734353 1.734353 6.759345\n1.734353 -1.734353 6.759345\n1.734353 1.734353 -6.759345\nNa Hg O\n2 1 2\ndirect\n0.676471 0.676471 0.000000 Na\n0.323529 0.323529 0.000000 Na\n0.000000 0.000000 0.000000 Hg\n0.851067 0.851067 0.000000 O\n0.148933 0.148933 0.000000 O\n",
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"spacegroup": 139
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{
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{
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"structure_string": "Yb4 Sn4 Pd4\n1.0\n4.549333 0.000000 0.000000\n0.000000 7.236429 0.000000\n0.000000 0.000000 8.198017\nYb Sn Pd\n4 4 4\ndirect\n0.250000 0.528482 0.182036 Yb\n0.750000 0.471518 0.817964 Yb\n0.250000 0.028482 0.317964 Yb\n0.750000 0.971518 0.682036 Yb\n0.250000 0.157507 0.935067 Sn\n0.750000 0.342493 0.435067 Sn\n0.250000 0.657507 0.564933 Sn\n0.750000 0.842493 0.064933 Sn\n0.750000 0.225401 0.119487 Pd\n0.250000 0.274599 0.619487 Pd\n0.750000 0.725401 0.380513 Pd\n0.250000 0.774599 0.880513 Pd\n",
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"volume": 269.886304870453,
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{
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"structure_string": "Ho2 Hg6\n1.0\n3.320895 -5.751958 0.000000\n3.320895 5.751958 0.000000\n0.000000 0.000000 5.020694\nHo Hg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ho\n0.666667 0.333333 0.750000 Ho\n0.833328 0.166672 0.250000 Hg\n0.833328 0.666656 0.250000 Hg\n0.333344 0.166672 0.250000 Hg\n0.166672 0.833328 0.750000 Hg\n0.166672 0.333344 0.750000 Hg\n0.666656 0.833328 0.750000 Hg\n",
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"formula_full": "Ho2 Hg6",
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"energy": -13.68435907,
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{
"id": "mp-1105939",
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"structure_string": "Pr1 Ge12 Pt4\n1.0\n-4.365292 4.365292 4.365292\n4.365292 -4.365292 4.365292\n4.365292 4.365292 -4.365292\nPr Ge Pt\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Pr\n0.354308 0.202786 0.848478 Ge\n0.645692 0.797214 0.151522 Ge\n0.645692 0.494170 0.848478 Ge\n0.354308 0.505830 0.151522 Ge\n0.202786 0.848478 0.354308 Ge\n0.797214 0.151522 0.645692 Ge\n0.494170 0.848478 0.645692 Ge\n0.505830 0.151522 0.354308 Ge\n0.848478 0.354308 0.202786 Ge\n0.151522 0.645692 0.797214 Ge\n0.848478 0.645692 0.494170 Ge\n0.151522 0.354308 0.505830 Ge\n0.000000 0.000000 0.500000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
"nsites": 17,
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"elements": [
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"density": 8.947691530234051,
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"volume": 332.73607546662794,
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"formula_full": "Pr1 Ge12 Pt4",
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"formula_anonymous": "AB4C12",
"energy": -91.15368674,
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{
"id": "mp-570106",
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"structure_string": "Yb4 Al8 Cl32\n1.0\n-5.780412 5.780412 9.915183\n5.780412 -5.780412 9.915183\n5.780412 5.780412 -9.915183\nYb Al Cl\n4 8 32\ndirect\n0.250000 0.750000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.000000 0.000000 0.000000 Yb\n0.750000 0.250000 0.500000 Yb\n0.625000 0.849635 0.724635 Al\n0.125000 0.400365 0.775365 Al\n0.099635 0.375000 0.224635 Al\n0.125000 0.900365 0.275365 Al\n0.150365 0.875000 0.775365 Al\n0.625000 0.349635 0.224635 Al\n0.599635 0.375000 0.724635 Al\n0.650365 0.875000 0.275365 Al\n0.997655 0.529334 0.282972 Cl\n0.131665 0.933438 0.638535 Cl\n0.779334 0.747655 0.782972 Cl\n0.497655 0.214684 0.468321 Cl\n0.794903 0.433438 0.801773 Cl\n0.631665 0.993130 0.198227 Cl\n0.243130 0.381665 0.698227 Cl\n0.006870 0.205097 0.638535 Cl\n0.752345 0.720666 0.217028 Cl\n0.246363 0.714684 0.717028 Cl\n0.279334 0.496363 0.031679 Cl\n0.118335 0.256870 0.301773 Cl\n0.455097 0.756870 0.138535 Cl\n0.970666 0.502345 0.717028 Cl\n0.785316 0.253637 0.282972 Cl\n0.294903 0.493130 0.361465 Cl\n0.464684 0.247655 0.968321 Cl\n0.183438 0.881665 0.138535 Cl\n0.743130 0.044903 0.861465 Cl\n0.066562 0.705097 0.198227 Cl\n0.683438 0.544903 0.301773 Cl\n0.618335 0.316562 0.861465 Cl\n0.746363 0.029334 0.531679 Cl\n0.506870 0.868335 0.801773 Cl\n0.470666 0.753637 0.468321 Cl\n0.003637 0.220666 0.968321 Cl\n0.285316 0.002345 0.531679 Cl\n0.566562 0.368335 0.361465 Cl\n0.964684 0.996363 0.217028 Cl\n0.252345 0.035316 0.031679 Cl\n0.503637 0.535316 0.782972 Cl\n0.955097 0.816562 0.698227 Cl\n",
"nsites": 44,
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