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{
"id": "mp-979954",
"created_at": "2022-09-04T14:42:42.490528Z",
"structure_string": "Yb3 Tc1\n1.0\n0.000000 3.659765 3.659765\n3.659765 0.000000 3.659765\n3.659765 3.659765 0.000000\nYb Tc\n3 1\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Yb\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tc\n",
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{
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"structure_string": "V6 H12 O20\n1.0\n5.817077 0.000000 0.000000\n0.716915 8.782390 0.000000\n0.415486 0.188040 9.102361\nV H O\n6 12 20\ndirect\n0.733902 0.491600 0.488199 V\n0.726167 0.993960 0.002587 V\n0.757914 0.372087 0.861300 V\n0.755705 0.631728 0.124662 V\n0.700401 0.124962 0.370486 V\n0.705430 0.855809 0.642254 V\n0.353816 0.611191 0.440186 H\n0.348465 0.097766 0.073369 H\n0.303331 0.365495 0.098880 H\n0.275848 0.272353 0.248090 H\n0.152919 0.712325 0.899830 H\n0.326554 0.576946 0.827262 H\n0.311387 0.766380 0.738534 H\n0.160551 0.129147 0.784317 H\n0.252702 0.099373 0.623169 H\n0.022311 0.298724 0.660190 H\n0.296556 0.877627 0.386606 H\n0.288640 0.771688 0.251036 H\n0.431199 0.513492 0.483627 O\n0.421107 0.008310 0.014183 O\n0.885416 0.385788 0.671720 O\n0.822408 0.579367 0.306700 O\n0.774655 0.071233 0.189401 O\n0.807893 0.908853 0.807909 O\n0.816263 0.296250 0.410058 O\n0.794407 0.671082 0.594426 O\n0.872829 0.804061 0.070325 O\n0.817740 0.185104 0.916777 O\n0.478287 0.421037 0.856735 O\n0.473763 0.648317 0.109433 O\n0.415465 0.140513 0.395787 O\n0.409818 0.867461 0.659962 O\n0.876285 0.493752 0.988256 O\n0.808378 0.980656 0.500330 O\n0.247468 0.272069 0.142574 O\n0.223482 0.673408 0.806822 O\n0.208659 0.180697 0.692873 O\n0.252372 0.778813 0.357661 O\n",
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"formula_full": "V6 H12 O20",
"formula_reduced": "V3(H3O5)2",
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"energy": -261.48266467,
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},
{
"id": "mp-1233302",
"created_at": "2022-09-04T14:42:42.498105Z",
"structure_string": "Rb2 Mg1 Nb2 Te2 O12\n1.0\n-5.198705 -0.257599 -5.403373\n4.941106 -4.941106 0.000000\n-5.927486 -5.927486 0.466703\nRb Mg Nb Te O\n2 1 2 2 12\ndirect\n0.776754 0.388377 0.355075 Rb\n0.149739 0.574869 0.760015 Rb\n0.455621 0.727810 0.285403 Mg\n0.525359 0.514660 0.928274 Nb\n0.525359 0.010699 0.928274 Nb\n0.137166 0.068583 0.498047 Te\n0.991122 0.995561 0.986201 Te\n0.774998 0.887498 0.249222 O\n0.539007 0.269504 0.009959 O\n0.190789 0.893080 0.988206 O\n0.326093 0.387632 0.385626 O\n0.190789 0.297709 0.988206 O\n0.326093 0.938461 0.385626 O\n0.206927 0.103464 0.698726 O\n0.392131 0.696065 0.070950 O\n0.804422 0.099558 0.957583 O\n0.682677 0.606071 0.677031 O\n0.804422 0.704864 0.957583 O\n0.682677 0.076606 0.677031 O\n",
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"density": 4.179155692454611,
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"formula_full": "Rb2 Mg1 Nb2 Te2 O12",
"formula_reduced": "Rb2MgNb2(TeO6)2",
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},
{
"id": "mp-777591",
"created_at": "2022-09-04T14:42:42.504503Z",
"structure_string": "Li4 Ti5 Fe3 O16\n1.0\n2.969712 5.196100 0.000000\n-2.969712 5.196100 0.000000\n0.000000 0.014060 9.628862\nLi Ti Fe O\n4 5 3 16\ndirect\n0.661592 0.661592 0.102517 Li\n0.999149 0.999149 0.007017 Li\n0.002821 0.002821 0.506763 Li\n0.332359 0.332359 0.601340 Li\n0.176196 0.176196 0.270661 Ti\n0.348728 0.840007 0.779362 Ti\n0.666610 0.666610 0.500167 Ti\n0.840007 0.348728 0.779362 Ti\n0.346787 0.346787 0.002451 Ti\n0.829158 0.829158 0.789083 Fe\n0.171947 0.659850 0.289863 Fe\n0.659850 0.171947 0.289863 Fe\n0.340011 0.826909 0.405244 O\n0.518535 0.518535 0.664266 O\n0.653535 0.653535 0.896711 O\n0.008045 0.008045 0.695189 O\n0.002843 0.002843 0.195945 O\n0.826909 0.340011 0.405244 O\n0.504363 0.957929 0.653618 O\n0.957929 0.504363 0.653618 O\n0.169187 0.169187 0.900848 O\n0.831388 0.831388 0.409235 O\n0.032720 0.475725 0.160895 O\n0.475725 0.032720 0.160895 O\n0.324891 0.324891 0.395938 O\n0.180245 0.662007 0.909428 O\n0.475562 0.475562 0.157243 O\n0.662007 0.180245 0.909428 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.859172780244114,
"density_atomic": 0.09422393529956608,
"volume": 297.1644085017212,
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"formula_full": "Li4 Ti5 Fe3 O16",
"formula_reduced": "Li4Ti5Fe3O16",
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"energy": -229.777502,
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{
"id": "mp-1234663",
"created_at": "2022-09-04T14:42:42.546070Z",
"structure_string": "K2 Gd2 Mg1 Mo4 O16\n1.0\n-4.133602 -5.086451 3.684136\n4.735584 -5.516683 -3.610358\n3.942204 5.033027 4.204837\nK Gd Mg Mo O\n2 2 1 4 16\ndirect\n0.418602 0.157341 0.225453 K\n0.563381 0.795440 0.746865 K\n0.018723 0.833820 0.282046 Gd\n0.963657 0.152713 0.705200 Gd\n0.138083 0.540909 0.052366 Mg\n0.944357 0.318997 0.269218 Mo\n0.049253 0.685233 0.722912 Mo\n0.562292 0.670210 0.240510 Mo\n0.468970 0.323846 0.769798 Mo\n0.667716 0.249806 0.079423 O\n0.324631 0.751358 0.915210 O\n0.684934 0.607275 0.454649 O\n0.348568 0.399318 0.568334 O\n0.758858 0.915524 0.357927 O\n0.249643 0.102364 0.637937 O\n0.036908 0.335300 0.083465 O\n0.958410 0.676424 0.928322 O\n0.046678 0.614648 0.429286 O\n0.954674 0.386170 0.553672 O\n0.668645 0.576029 0.030339 O\n0.325694 0.421907 0.970045 O\n0.982085 0.092339 0.227564 O\n0.023023 0.934607 0.790590 O\n0.357532 0.769226 0.314763 O\n0.645397 0.224911 0.694104 O\n",
"nsites": 25,
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],
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"volume": 362.38292180237545,
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"formula_full": "K2 Gd2 Mg1 Mo4 O16",
"formula_reduced": "K2Gd2Mg(MoO4)4",
"formula_anonymous": "AB2C2D4E16",
"energy": -215.41285813,
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"updated_at": "2021-11-28T01:36:10.026000Z",
"spacegroup": 1
},
{
"id": "mp-11695",
"created_at": "2022-09-04T14:42:42.658927Z",
"structure_string": "Rb2 Pd3 S4\n1.0\n0.000000 5.388469 6.696063\n3.184575 0.000000 6.696063\n3.184575 5.388469 0.000000\nRb Pd S\n2 3 4\ndirect\n0.158646 0.158646 0.841354 Rb\n0.841354 0.841354 0.158646 Rb\n0.500000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.446561 0.782727 0.217273 S\n0.553439 0.217273 0.782727 S\n0.217273 0.553439 0.446561 S\n0.782727 0.446561 0.553439 S\n",
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"density": 4.468803175323792,
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"volume": 229.80866340866146,
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"formula_full": "Rb2 Pd3 S4",
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"energy": -42.59060035,
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{
"id": "mp-727932",
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"structure_string": "Be4 Al4 Si4 O20\n1.0\n14.557234 0.000000 0.000000\n0.000000 4.618782 0.000000\n0.000000 0.767242 4.769028\nBe Al Si O\n4 4 4 20\ndirect\n0.199994 0.545048 0.679267 Be\n0.699994 0.454952 0.820733 Be\n0.800006 0.454952 0.320733 Be\n0.300006 0.545048 0.179267 Be\n0.054840 0.042081 0.748859 Al\n0.554840 0.957919 0.751141 Al\n0.945160 0.957919 0.251141 Al\n0.445160 0.042081 0.248859 Al\n0.398279 0.462029 0.679864 Si\n0.898279 0.537971 0.820136 Si\n0.601721 0.537971 0.320136 Si\n0.101721 0.462029 0.179864 Si\n0.464914 0.234179 0.884864 O\n0.964914 0.765821 0.615136 O\n0.535086 0.765821 0.115136 O\n0.035086 0.234179 0.384864 O\n0.127061 0.336335 0.886180 O\n0.627061 0.663665 0.613820 O\n0.872939 0.663665 0.113820 O\n0.372939 0.336335 0.386180 O\n0.300450 0.502469 0.844684 O\n0.800450 0.497531 0.655316 O\n0.699550 0.497531 0.155316 O\n0.199550 0.502469 0.344684 O\n0.449619 0.782474 0.597624 O\n0.949619 0.217526 0.902376 O\n0.550381 0.217526 0.402376 O\n0.050381 0.782474 0.097624 O\n0.164506 0.877700 0.652556 O\n0.664506 0.122300 0.847444 O\n0.835494 0.122300 0.347444 O\n0.335494 0.877700 0.152556 O\n",
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"formula_full": "Be4 Al4 Si4 O20",
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},
{
"id": "mp-1022832",
"created_at": "2022-09-04T14:42:42.497952Z",
"structure_string": "Y2 Mg12 Sn2\n1.0\n5.126786 0.000000 0.000000\n0.000000 6.652953 0.000000\n0.000000 0.000000 11.419654\nY Mg Sn\n2 12 2\ndirect\n0.000000 0.500000 0.328713 Y\n0.000000 0.000000 0.828713 Y\n0.000000 0.245836 0.079624 Mg\n0.000000 0.754164 0.079624 Mg\n0.000000 0.500000 0.835727 Mg\n0.500000 0.260990 0.920150 Mg\n0.500000 0.739010 0.920150 Mg\n0.500000 0.500000 0.668028 Mg\n0.000000 0.745836 0.579624 Mg\n0.000000 0.254164 0.579624 Mg\n0.000000 0.000000 0.335727 Mg\n0.500000 0.760990 0.420150 Mg\n0.500000 0.239010 0.420150 Mg\n0.500000 0.000000 0.168028 Mg\n0.500000 0.500000 0.167983 Sn\n0.500000 0.000000 0.667983 Sn\n",
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],
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"volume": 389.5045996751029,
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"formula_full": "Y2 Mg12 Sn2",
"formula_reduced": "YMg6Sn",
"formula_anonymous": "ABC6",
"energy": -41.72600428,
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{
"id": "mp-662752",
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"structure_string": "Nb2 Br10\n1.0\n6.964438 0.000000 0.000000\n-3.303522 6.780935 0.000000\n-0.198755 -3.934010 9.321405\nNb Br\n2 10\ndirect\n0.385246 0.498426 0.719716 Nb\n0.614754 0.501574 0.280284 Nb\n0.238202 0.722690 0.649323 Br\n0.770232 0.715122 0.458211 Br\n0.761798 0.277310 0.350677 Br\n0.389901 0.261083 0.174709 Br\n0.610099 0.738917 0.825291 Br\n0.449010 0.731092 0.254575 Br\n0.229768 0.284878 0.541789 Br\n0.993663 0.739860 0.076365 Br\n0.006337 0.260140 0.923635 Br\n0.550990 0.268908 0.745425 Br\n",
"nsites": 12,
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{
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"structure_string": "La2 Ag1 O4\n1.0\n-2.063645 2.063645 6.493251\n2.063645 -2.063645 6.493251\n2.063645 2.063645 -6.493251\nLa Ag O\n2 1 4\ndirect\n0.361563 0.361563 0.000000 La\n0.638437 0.638437 0.000000 La\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.194846 0.194846 0.000000 O\n0.805154 0.805154 0.000000 O\n",
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{
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"structure_string": "Mn4 H24 S16 O72\n1.0\n7.405983 0.000000 0.000000\n0.000000 10.224926 0.000000\n0.000000 0.000000 20.774267\nMn H S O\n4 24 16 72\ndirect\n0.250000 0.155653 0.250000 Mn\n0.250000 0.655653 0.250000 Mn\n0.750000 0.344347 0.750000 Mn\n0.750000 0.844347 0.750000 Mn\n0.048121 0.436412 0.773186 H\n0.048121 0.936412 0.726814 H\n0.067879 0.344949 0.710289 H\n0.067879 0.844949 0.789711 H\n0.096933 0.060325 0.567723 H\n0.096933 0.560325 0.932277 H\n0.403067 0.560325 0.567723 H\n0.403067 0.060325 0.932277 H\n0.432121 0.844949 0.710289 H\n0.432121 0.344949 0.789711 H\n0.451879 0.436412 0.726814 H\n0.451879 0.936412 0.773186 H\n0.548121 0.063588 0.226814 H\n0.548121 0.563588 0.273186 H\n0.567879 0.655051 0.210289 H\n0.567879 0.155051 0.289711 H\n0.596933 0.939675 0.067723 H\n0.596933 0.439675 0.432277 H\n0.903067 0.439675 0.067723 H\n0.903067 0.939675 0.432277 H\n0.932121 0.655051 0.289711 H\n0.932121 0.155051 0.210289 H\n0.951879 0.563588 0.226814 H\n0.951879 0.063588 0.273186 H\n0.132892 0.408265 0.165387 S\n0.132892 0.908265 0.334613 S\n0.237276 0.388540 0.571265 S\n0.237276 0.888540 0.928735 S\n0.262724 0.388540 0.928735 S\n0.262724 0.888540 0.571265 S\n0.367108 0.908265 0.165387 S\n0.367108 0.408265 0.334613 S\n0.632892 0.591735 0.665387 S\n0.632892 0.091735 0.834613 S\n0.737276 0.611460 0.071265 S\n0.737276 0.111460 0.428735 S\n0.762724 0.111460 0.071265 S\n0.762724 0.611460 0.428735 S\n0.867108 0.091735 0.665387 S\n0.867108 0.591735 0.834613 S\n0.035849 0.081767 0.701758 O\n0.035849 0.581767 0.798242 O\n0.016178 0.346808 0.754500 O\n0.016178 0.846808 0.745500 O\n0.093230 0.815066 0.576412 O\n0.093230 0.315066 0.923588 O\n0.110591 0.407701 0.095822 O\n0.110591 0.907701 0.404178 O\n0.116821 0.337522 0.521796 O\n0.116821 0.837522 0.978204 O\n0.146755 0.389168 0.634448 O\n0.146755 0.889168 0.865552 O\n0.220487 0.033001 0.552185 O\n0.220487 0.533001 0.947815 O\n0.236976 0.784679 0.318289 O\n0.236976 0.284679 0.181711 O\n0.257647 0.022622 0.317544 O\n0.257647 0.522622 0.182456 O\n0.242353 0.022622 0.182456 O\n0.242353 0.522622 0.317544 O\n0.263024 0.784679 0.181711 O\n0.263024 0.284679 0.318289 O\n0.279513 0.533001 0.552185 O\n0.279513 0.033001 0.947815 O\n0.353245 0.389168 0.865552 O\n0.353245 0.889168 0.634448 O\n0.383179 0.837522 0.521796 O\n0.383179 0.337522 0.978204 O\n0.389409 0.907701 0.095822 O\n0.389409 0.407701 0.404178 O\n0.406770 0.315066 0.576412 O\n0.406770 0.815066 0.923588 O\n0.483822 0.346808 0.745500 O\n0.483822 0.846808 0.754500 O\n0.464151 0.081767 0.798242 O\n0.464151 0.581767 0.701758 O\n0.535849 0.918233 0.201758 O\n0.535849 0.418233 0.298242 O\n0.516178 0.653192 0.254500 O\n0.516178 0.153192 0.245500 O\n0.593230 0.184934 0.076412 O\n0.593230 0.684934 0.423588 O\n0.610591 0.592299 0.595822 O\n0.610591 0.092299 0.904178 O\n0.616821 0.662478 0.021796 O\n0.616821 0.162478 0.478204 O\n0.646755 0.610832 0.134448 O\n0.646755 0.110832 0.365552 O\n0.720487 0.966999 0.052185 O\n0.720487 0.466999 0.447815 O\n0.736976 0.215321 0.818289 O\n0.736976 0.715321 0.681711 O\n0.757647 0.477378 0.682456 O\n0.757647 0.977378 0.817544 O\n0.742353 0.477378 0.817544 O\n0.742353 0.977378 0.682456 O\n0.763024 0.215321 0.681711 O\n0.763024 0.715321 0.818289 O\n0.779513 0.466999 0.052185 O\n0.779513 0.966999 0.447815 O\n0.853245 0.110832 0.134448 O\n0.853245 0.610832 0.365552 O\n0.883179 0.662478 0.478204 O\n0.883179 0.162478 0.021796 O\n0.889409 0.092299 0.595822 O\n0.889409 0.592299 0.904178 O\n0.906770 0.684934 0.076412 O\n0.906770 0.184934 0.423588 O\n0.983822 0.653192 0.245500 O\n0.983822 0.153192 0.254500 O\n0.964151 0.418233 0.201758 O\n0.964151 0.918233 0.298242 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.014988990559109,
"density_atomic": 0.07373766750528526,
"volume": 1573.1444175622387,
"volume_molar": 8.166980274455186,
"formula_full": "Mn4 H24 S16 O72",
"formula_reduced": "MnH6(S2O9)2",
"formula_anonymous": "AB4C6D18",
"energy": -711.9587431399999,
"energy_per_atom": -6.137575371896551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -655.82274314,
"band_gap": 0.9648,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 19.1715336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.619000Z",
"spacegroup": 56
},
{
"id": "mp-680564",
"created_at": "2022-09-04T14:42:39.822993Z",
"structure_string": "Ce4 Mg34\n1.0\n5.159492 -8.936502 0.000000\n5.159492 8.936502 0.000000\n0.000000 0.000000 10.156516\nCe Mg\n4 34\ndirect\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.333333 0.666667 0.750000 Ce\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.834761 0.165239 0.497899 Mg\n0.330479 0.165239 0.002101 Mg\n0.165239 0.330479 0.502101 Mg\n0.667096 0.662231 0.750000 Mg\n0.666667 0.333333 0.894704 Mg\n0.333333 0.666667 0.394704 Mg\n0.669521 0.834761 0.997899 Mg\n0.337769 0.332904 0.750000 Mg\n0.004865 0.337769 0.250000 Mg\n0.834761 0.165239 0.002101 Mg\n0.662231 0.995135 0.250000 Mg\n0.995135 0.662231 0.750000 Mg\n0.330479 0.165239 0.497899 Mg\n0.834761 0.669521 0.497899 Mg\n0.165239 0.330479 0.997899 Mg\n0.834761 0.669521 0.002101 Mg\n0.666667 0.333333 0.605296 Mg\n0.669521 0.834761 0.502101 Mg\n0.000000 0.500000 0.000000 Mg\n0.332904 0.995135 0.250000 Mg\n0.332904 0.337769 0.250000 Mg\n0.333333 0.666667 0.105296 Mg\n0.165239 0.834761 0.502101 Mg\n0.004865 0.667096 0.250000 Mg\n0.667096 0.004865 0.750000 Mg\n0.165239 0.834761 0.997899 Mg\n0.662231 0.667096 0.250000 Mg\n0.500000 0.500000 0.000000 Mg\n0.995135 0.332904 0.750000 Mg\n0.337769 0.004865 0.750000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n",
"nsites": 38,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ce-Mg",
"density": 2.458806343467538,
"density_atomic": 0.040572740534790826,
"volume": 936.5894317002146,
"volume_molar": 14.842824715860784,
"formula_full": "Ce4 Mg34",
"formula_reduced": "Ce2Mg17",
"formula_anonymous": "A2B17",
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.3822642,
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"updated_at": "2021-11-28T01:36:03.651000Z",
"spacegroup": 194
}
]
}