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{
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{
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"structure_string": "Ti2 Cu2 Sn2 S8\n1.0\n-3.578660 3.732409 5.197341\n3.578660 -3.732409 5.197341\n3.578660 3.732409 -5.197341\nTi Cu Sn S\n2 2 2 8\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.380125 0.630125 0.750000 Cu\n0.619875 0.369875 0.250000 Cu\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.500000 Sn\n0.234330 0.728210 0.993880 S\n0.234330 0.240450 0.506120 S\n0.229386 0.747258 0.482128 S\n0.765130 0.747258 0.017872 S\n0.765670 0.271790 0.006120 S\n0.765670 0.759550 0.493880 S\n0.770614 0.252742 0.517872 S\n0.234870 0.252742 0.982128 S\n",
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"density": 4.2862314969041995,
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"volume": 277.6840087779369,
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"formula_full": "Ti2 Cu2 Sn2 S8",
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"spacegroup": 74
},
{
"id": "mp-1104857",
"created_at": "2022-09-04T14:48:12.266137Z",
"structure_string": "Sr3 Li4 Si2 N6\n1.0\n-3.083661 -4.875268 0.005797\n-3.083661 4.875268 0.005797\n-0.014522 0.000000 -6.255188\nSr Li Si N\n3 4 2 6\ndirect\n0.691396 0.308604 0.500000 Sr\n0.308604 0.691396 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.038042 0.686077 0.121901 Li\n0.686077 0.038042 0.121901 Li\n0.961958 0.313923 0.878099 Li\n0.313923 0.961958 0.878099 Li\n0.111310 0.111310 0.328072 Si\n0.888690 0.888690 0.671928 Si\n0.051408 0.350884 0.205080 N\n0.350884 0.051408 0.205080 N\n0.948592 0.649116 0.794920 N\n0.649116 0.948592 0.794920 N\n0.819062 0.819062 0.378845 N\n0.180938 0.180938 0.621155 N\n",
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"elements": [
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],
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"density": 3.8038457324625696,
"density_atomic": 0.07975425790928121,
"volume": 188.077732690613,
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"formula_full": "Sr3 Li4 Si2 N6",
"formula_reduced": "Sr3Li4(SiN3)2",
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"updated_at": "2021-11-28T01:38:35.434000Z",
"spacegroup": 12
},
{
"id": "mp-756246",
"created_at": "2022-09-04T14:48:12.266610Z",
"structure_string": "Nd4 Zr4 O12\n1.0\n-3.783361 3.783361 5.422088\n3.783361 -3.783361 5.422088\n3.783361 3.783361 -5.422088\nNd Zr O\n4 4 12\ndirect\n0.625293 0.866348 0.758945 Nd\n0.133652 0.374707 0.241055 Nd\n0.133652 0.892598 0.758945 Nd\n0.107402 0.866348 0.241055 Nd\n0.629559 0.374504 0.744945 Zr\n0.115386 0.370441 0.744945 Zr\n0.625496 0.370441 0.255055 Zr\n0.629559 0.884614 0.255055 Zr\n0.971377 0.471377 0.942754 O\n0.292508 0.707492 0.000000 O\n0.284407 0.284407 0.000000 O\n0.000000 0.000000 0.000000 O\n0.715593 0.715593 0.000000 O\n0.707492 0.707492 0.414984 O\n0.528623 0.471377 0.500000 O\n0.707492 0.292508 0.000000 O\n0.528623 0.028623 0.057246 O\n0.250000 0.750000 0.500000 O\n0.971377 0.028623 0.500000 O\n0.292508 0.292508 0.585016 O\n",
"nsites": 20,
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"elements": [
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"density": 6.064921553203231,
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"volume": 310.4431765214905,
"volume_molar": 9.347662534969716,
"formula_full": "Nd4 Zr4 O12",
"formula_reduced": "NdZrO3",
"formula_anonymous": "ABC3",
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"spacegroup": 119
},
{
"id": "mp-753409",
"created_at": "2022-09-04T14:48:12.269040Z",
"structure_string": "Li2 Fe1 Co1 O4\n1.0\n2.955797 0.000000 0.000000\n0.000000 5.107908 0.000000\n0.000000 1.747098 4.881827\nLi Fe Co O\n2 1 1 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Co\n0.000000 0.238562 0.272776 O\n0.500000 0.742716 0.268387 O\n0.500000 0.257284 0.731613 O\n0.000000 0.761438 0.727224 O\n",
"nsites": 8,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.34045869171903,
"density_atomic": 0.10854002855593972,
"volume": 73.70552695107256,
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"formula_full": "Li2 Fe1 Co1 O4",
"formula_reduced": "Li2FeCoO4",
"formula_anonymous": "ABC2D4",
"energy": -53.379660740000006,
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},
{
"id": "mp-1522455",
"created_at": "2022-09-04T14:48:12.271266Z",
"structure_string": "Ba2 Sr2 Ce2 Hf2 O12\n1.0\n6.063665 -0.001390 -0.009869\n-0.002338 6.070832 -0.009323\n-0.014634 -0.013830 8.560227\nBa Sr Ce Hf O\n2 2 2 2 12\ndirect\n0.505110 0.520710 0.249835 Ba\n0.494890 0.479290 0.750165 Ba\n0.995442 0.029013 0.251647 Sr\n0.004558 0.970987 0.748353 Sr\n-0.000000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.000000 0.000000 Hf\n-0.000000 0.500000 0.500000 Hf\n0.225951 0.206294 0.955582 O\n0.270758 0.712315 0.531670 O\n0.774049 0.793706 0.044418 O\n0.729242 0.287685 0.468330 O\n0.289175 0.728279 0.965689 O\n0.203263 0.222699 0.542197 O\n0.710825 0.271721 0.034311 O\n0.796737 0.777301 0.457803 O\n0.417268 0.995911 0.240213 O\n0.062102 0.466618 0.259502 O\n0.582732 0.004089 0.759787 O\n0.937898 0.533382 0.740498 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.740417818865404,
"density_atomic": 0.06346928775235702,
"volume": 315.1130366869017,
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"formula_full": "Ba2 Sr2 Ce2 Hf2 O12",
"formula_reduced": "BaSrCeHfO6",
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"energy": -171.82199300000002,
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"updated_at": "2021-11-28T01:38:25.174000Z",
"spacegroup": 2
},
{
"id": "mp-1096356",
"created_at": "2022-09-04T14:48:12.405913Z",
"structure_string": "Sc2 Tl1 Co1\n1.0\n-5.120027 5.516289 7.736124\n5.120027 -5.516289 7.736124\n5.120027 5.516289 -7.736124\nSc Tl Co\n2 1 1\ndirect\n0.000000 0.205839 0.205839 Sc\n0.000000 0.794161 0.794161 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Co\n",
"nsites": 4,
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"elements": [
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],
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"density": 0.6711227118180773,
"density_atomic": 0.004576751321230353,
"volume": 873.9823772912996,
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"formula_full": "Sc2 Tl1 Co1",
"formula_reduced": "Sc2TlCo",
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"energy": -13.84461527,
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{
"id": "mp-1212310",
"created_at": "2022-09-04T14:48:12.279271Z",
"structure_string": "Ho4 Al24 Pd9\n1.0\n-7.342556 0.016388 -1.415620\n-3.683867 6.558972 -0.717712\n0.068448 0.020109 -13.246795\nHo Al Pd\n4 24 9\ndirect\n0.392859 0.169232 0.808818 Ho\n0.607141 0.830768 0.191182 Ho\n0.734097 0.497813 0.808506 Ho\n0.265903 0.502187 0.191494 Ho\n0.685179 0.833865 0.944918 Al\n0.314821 0.166135 0.055082 Al\n0.145853 0.833339 0.560429 Al\n0.854147 0.166661 0.439571 Al\n0.478815 0.166764 0.558318 Al\n0.521185 0.833236 0.441682 Al\n0.215844 0.165434 0.329241 Al\n0.784156 0.834566 0.670759 Al\n0.437157 0.505842 0.670787 Al\n0.562843 0.494158 0.329213 Al\n0.108744 0.159816 0.669713 Al\n0.891256 0.840184 0.330287 Al\n0.353283 0.499695 0.945114 Al\n0.646717 0.500305 0.054886 Al\n0.015813 0.167333 0.953405 Al\n0.984187 0.832667 0.046595 Al\n0.186971 0.499455 0.441115 Al\n0.813029 0.500545 0.558885 Al\n0.733598 0.163436 0.183118 Al\n0.266402 0.836564 0.816882 Al\n0.061578 0.631190 0.815308 Al\n0.938422 0.368810 0.184692 Al\n0.855012 0.041530 0.816132 Al\n0.144988 0.958470 0.183868 Al\n0.119787 0.493347 0.638091 Pd\n0.880213 0.506653 0.361909 Pd\n0.657343 0.170948 0.999555 Pd\n0.342657 0.829052 0.000445 Pd\n0.538992 0.166720 0.361457 Pd\n0.461008 0.833280 0.638543 Pd\n0.778563 0.174037 0.637211 Pd\n0.221437 0.825963 0.362789 Pd\n0.000000 0.500000 0.000000 Pd\n",
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],
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"formula_full": "Ho4 Al24 Pd9",
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"updated_at": "2021-11-28T01:38:40.673000Z",
"spacegroup": 2
},
{
"id": "mp-1195374",
"created_at": "2022-09-04T14:48:12.290857Z",
"structure_string": "Hg4 H36 C12 S4 I12\n1.0\n16.591097 0.000000 0.000000\n0.000000 9.050672 0.000000\n0.000000 7.758873 9.853296\nHg H C S I\n4 36 12 4 12\ndirect\n0.521633 0.686000 0.567874 Hg\n0.978367 0.686000 0.067874 Hg\n0.478367 0.314000 0.432126 Hg\n0.021633 0.314000 0.932126 Hg\n0.268238 0.174981 0.787071 H\n0.231762 0.174981 0.287071 H\n0.731762 0.825019 0.212929 H\n0.768238 0.825019 0.712929 H\n0.305969 0.950427 0.928777 H\n0.194031 0.950427 0.428777 H\n0.694031 0.049573 0.071223 H\n0.805969 0.049573 0.571223 H\n0.229371 0.066156 0.956332 H\n0.270629 0.066156 0.456332 H\n0.770629 0.933844 0.043668 H\n0.729371 0.933844 0.543668 H\n0.415815 0.921682 0.113581 H\n0.084185 0.921682 0.613581 H\n0.584185 0.078318 0.886419 H\n0.915815 0.078318 0.386419 H\n0.422318 0.118536 0.115083 H\n0.077682 0.118536 0.615083 H\n0.577682 0.881464 0.884917 H\n0.922318 0.881464 0.384917 H\n0.327492 0.996573 0.151787 H\n0.172508 0.996573 0.651787 H\n0.672508 0.003427 0.848213 H\n0.827492 0.003427 0.348213 H\n0.302964 0.500618 0.785103 H\n0.197036 0.500618 0.285103 H\n0.697036 0.499382 0.214897 H\n0.802964 0.499382 0.714897 H\n0.258538 0.347676 0.953492 H\n0.241462 0.347676 0.453492 H\n0.741462 0.652324 0.046508 H\n0.758538 0.652324 0.546508 H\n0.358098 0.446953 0.928311 H\n0.141902 0.446953 0.428311 H\n0.641902 0.553047 0.071689 H\n0.858098 0.553047 0.571689 H\n0.282198 0.085647 0.895953 C\n0.217802 0.085647 0.395953 C\n0.717802 0.914353 0.104047 C\n0.782198 0.914353 0.604047 C\n0.383264 0.042714 0.092824 C\n0.116736 0.042714 0.592824 C\n0.616736 0.957286 0.907176 C\n0.883264 0.957286 0.407176 C\n0.314437 0.393320 0.894254 C\n0.185563 0.393320 0.394254 C\n0.685563 0.606680 0.105746 C\n0.814437 0.606680 0.605746 C\n0.362988 0.200796 0.913809 S\n0.137012 0.200796 0.413809 S\n0.637012 0.799204 0.086191 S\n0.862988 0.799204 0.586191 S\n0.375476 0.602329 0.505896 I\n0.124524 0.602329 0.005896 I\n0.624524 0.397671 0.494104 I\n0.875476 0.397671 0.994104 I\n0.591038 0.014882 0.344883 I\n0.908962 0.014882 0.844883 I\n0.408962 0.985118 0.655117 I\n0.091038 0.985118 0.155117 I\n0.581875 0.489586 0.827593 I\n0.918125 0.489586 0.327593 I\n0.418125 0.510414 0.172407 I\n0.081875 0.510414 0.672407 I\n",
"nsites": 68,
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{
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},
{
"id": "mp-973334",
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"volume": 112.89485964670192,
"volume_molar": 16.996718396822068,
"formula_full": "Na2 Mg2",
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{
"id": "mp-9186",
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"structure_string": "Cd4 Se4 O12\n1.0\n5.377569 0.000000 0.000000\n0.000000 6.424399 0.000000\n0.000000 0.000000 8.316446\nCd Se O\n4 4 12\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Cd\n0.483553 0.968162 0.750000 Se\n0.983553 0.531838 0.250000 Se\n0.016447 0.468162 0.750000 Se\n0.516447 0.031838 0.250000 Se\n0.632057 0.176264 0.412017 O\n0.132057 0.323736 0.587983 O\n0.867943 0.676264 0.087983 O\n0.367943 0.823736 0.912017 O\n0.367943 0.823736 0.587983 O\n0.867943 0.676264 0.412017 O\n0.132057 0.323736 0.912017 O\n0.632057 0.176264 0.087983 O\n0.201733 0.092337 0.250000 O\n0.701733 0.407663 0.750000 O\n0.298267 0.592337 0.250000 O\n0.798267 0.907663 0.750000 O\n",
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]
}