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{
"id": "mp-1187733",
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{
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"structure_string": "Er4 Mg2 Ti2 O12\n1.0\n5.610042 0.000000 0.000000\n0.000000 5.303085 0.000000\n0.000000 5.231759 7.695020\nEr Mg Ti O\n4 2 2 12\ndirect\n0.064075 0.727134 0.754822 Er\n0.935925 0.272866 0.245178 Er\n0.564075 0.272866 0.745178 Er\n0.435925 0.727134 0.254822 Er\n0.500000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.447582 0.878145 0.742110 O\n0.552418 0.121855 0.257890 O\n0.947582 0.121855 0.757890 O\n0.052418 0.878145 0.242110 O\n0.795331 0.747499 0.568809 O\n0.204669 0.252501 0.431191 O\n0.295331 0.252501 0.931191 O\n0.704669 0.747499 0.068809 O\n0.312996 0.642895 0.554642 O\n0.687004 0.357105 0.445358 O\n0.812996 0.357105 0.945358 O\n0.187004 0.642895 0.054642 O\n",
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"formula_full": "Er4 Mg2 Ti2 O12",
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},
{
"id": "mp-1102209",
"created_at": "2022-09-04T14:47:02.738805Z",
"structure_string": "Gd4 Re8\n1.0\n2.727280 -4.723787 0.000000\n2.727280 4.723787 0.000000\n0.000000 0.000000 8.873143\nGd Re\n4 8\ndirect\n0.333333 0.666667 0.437294 Gd\n0.666667 0.333333 0.562706 Gd\n0.666667 0.333333 0.937294 Gd\n0.333333 0.666667 0.062706 Gd\n0.000000 0.000000 0.500000 Re\n0.000000 0.000000 0.000000 Re\n0.829140 0.170860 0.250000 Re\n0.829140 0.658280 0.250000 Re\n0.341720 0.170860 0.250000 Re\n0.170860 0.829140 0.750000 Re\n0.170860 0.341720 0.750000 Re\n0.658280 0.829140 0.750000 Re\n",
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"volume": 228.62699632058803,
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"formula_full": "Gd4 Re8",
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"updated_at": "2021-11-28T01:37:43.472000Z",
"spacegroup": 194
},
{
"id": "mp-1279364",
"created_at": "2022-09-04T14:47:02.767891Z",
"structure_string": "Mg4 Fe4 O12\n1.0\n2.583401 -4.271455 -0.097488\n2.487933 1.472372 4.568344\n-5.400768 -2.889937 4.782114\nMg Fe O\n4 4 12\ndirect\n0.998349 0.283935 0.141421 Mg\n0.498354 0.783531 0.641322 Mg\n0.001532 0.716454 0.858475 Mg\n0.501658 0.216070 0.358524 Mg\n0.502519 0.189594 0.849683 Fe\n0.497219 0.809968 0.150345 Fe\n0.002659 0.690041 0.349776 Fe\n0.997483 0.310416 0.650339 Fe\n0.860992 0.639772 0.595262 O\n0.360511 0.139151 0.095101 O\n0.676076 0.152194 0.601017 O\n0.175422 0.652088 0.101121 O\n0.199373 0.021954 0.741076 O\n0.699201 0.521847 0.241378 O\n0.800829 0.978215 0.258779 O\n0.300667 0.478019 0.758930 O\n0.324560 0.847892 0.398747 O\n0.824058 0.347588 0.898905 O\n0.139551 0.361021 0.404966 O\n0.638987 0.860253 0.904834 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 4.083771894673067,
"density_atomic": 0.09595549992099747,
"volume": 208.42994947102034,
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"formula_full": "Mg4 Fe4 O12",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:51.969000Z",
"spacegroup": 2
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{
"id": "mp-1006615",
"created_at": "2022-09-04T14:47:02.663886Z",
"structure_string": "Cr4 Cu4 N24 Cl20\n1.0\n10.135560 0.000000 0.000000\n0.000000 10.135560 0.000000\n0.000000 0.000000 10.135560\nCr Cu N Cl\n4 4 24 20\ndirect\n0.750000 0.250000 0.250000 Cr\n0.250000 0.750000 0.250000 Cr\n0.250000 0.250000 0.750000 Cr\n0.750000 0.750000 0.750000 Cr\n0.250000 0.750000 0.750000 Cu\n0.750000 0.250000 0.750000 Cu\n0.750000 0.750000 0.250000 Cu\n0.250000 0.250000 0.250000 Cu\n0.868172 0.346166 0.346166 N\n0.131828 0.653834 0.346166 N\n0.131828 0.346166 0.653834 N\n0.868172 0.653834 0.653834 N\n0.346166 0.346166 0.868172 N\n0.653834 0.346166 0.131828 N\n0.346166 0.653834 0.131828 N\n0.653834 0.653834 0.868172 N\n0.346166 0.868172 0.346166 N\n0.346166 0.131828 0.653834 N\n0.653834 0.131828 0.346166 N\n0.653834 0.868172 0.653834 N\n0.631828 0.153834 0.153834 N\n0.368172 0.846166 0.153834 N\n0.368172 0.153834 0.846166 N\n0.631828 0.846166 0.846166 N\n0.153834 0.153834 0.631828 N\n0.846166 0.153834 0.368172 N\n0.153834 0.846166 0.368172 N\n0.846166 0.846166 0.631828 N\n0.153834 0.631828 0.153834 N\n0.153834 0.368172 0.846166 N\n0.846166 0.368172 0.153834 N\n0.846166 0.631828 0.846166 N\n0.367354 0.632646 0.632646 Cl\n0.632646 0.367354 0.632646 Cl\n0.632646 0.632646 0.367354 Cl\n0.367354 0.367354 0.367354 Cl\n0.132646 0.867354 0.867354 Cl\n0.867354 0.132646 0.867354 Cl\n0.867354 0.867354 0.132646 Cl\n0.132646 0.132646 0.132646 Cl\n0.000000 0.500000 0.750000 Cl\n0.000000 0.500000 0.250000 Cl\n0.500000 0.750000 0.000000 Cl\n0.500000 0.250000 0.000000 Cl\n0.750000 0.000000 0.500000 Cl\n0.250000 0.000000 0.500000 Cl\n0.500000 0.000000 0.750000 Cl\n0.500000 0.000000 0.250000 Cl\n0.000000 0.750000 0.500000 Cl\n0.000000 0.250000 0.500000 Cl\n0.750000 0.500000 0.000000 Cl\n0.250000 0.500000 0.000000 Cl\n",
"nsites": 52,
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"elements": [
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"N",
"Cl"
],
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"density": 2.403982213546554,
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"volume": 1041.2217865281837,
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"formula_full": "Cr4 Cu4 N24 Cl20",
"formula_reduced": "CrCuN6Cl5",
"formula_anonymous": "ABC5D6",
"energy": -240.14553997,
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"spacegroup": 224
},
{
"id": "mp-1290736",
"created_at": "2022-09-04T14:47:02.665327Z",
"structure_string": "Ba2 La4 Co6 O18\n1.0\n3.979258 0.008612 3.920972\n0.009527 3.928891 3.920056\n-7.865420 -7.769509 7.734923\nBa La Co O\n2 4 6 18\ndirect\n0.001601 0.996920 0.999330 Ba\n0.998971 0.998020 0.500870 Ba\n0.336074 0.329360 0.167396 La\n0.328388 0.344168 0.674823 La\n0.667630 0.669187 0.330053 La\n0.670276 0.674504 0.831862 La\n0.999922 0.004439 0.750529 Co\n0.998807 0.000233 0.248280 Co\n0.333335 0.330446 0.417599 Co\n0.335716 0.336444 0.918541 Co\n0.667419 0.664105 0.083050 Co\n0.667526 0.670438 0.584610 Co\n0.498261 0.490878 0.003524 O\n0.488022 0.479677 0.496880 O\n0.505912 0.983914 0.000279 O\n0.511929 0.964695 0.495036 O\n0.991381 0.498840 0.004294 O\n0.005041 0.489617 0.496793 O\n0.819722 0.825039 0.171783 O\n0.830671 0.829583 0.673703 O\n0.178504 0.183216 0.328797 O\n0.171671 0.186394 0.829767 O\n0.168582 0.676201 0.323182 O\n0.171753 0.658648 0.828198 O\n0.836079 0.335146 0.173264 O\n0.814361 0.358575 0.669801 O\n0.650013 0.179781 0.325214 O\n0.656744 0.178282 0.826331 O\n0.355025 0.822698 0.170948 O\n0.340664 0.840552 0.675262 O\n",
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],
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"formula_full": "Ba2 La4 Co6 O18",
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"spacegroup": 1
},
{
"id": "mp-1182737",
"created_at": "2022-09-04T14:47:02.667355Z",
"structure_string": "Cs12 Si6 S36 O126\n1.0\n17.154699 -0.000008 0.000010\n-8.577356 14.856402 0.000002\n0.000007 0.000005 12.008145\nCs Si S O\n12 6 36 126\ndirect\n0.694577 0.005918 0.418893 Cs\n0.311338 0.305425 0.418895 Cs\n0.994086 0.688653 0.418898 Cs\n0.305423 0.994082 0.581107 Cs\n0.688662 0.694575 0.581105 Cs\n0.005914 0.311347 0.581102 Cs\n0.642617 0.993238 0.922586 Cs\n0.350619 0.357385 0.922583 Cs\n0.006764 0.649377 0.922584 Cs\n0.357383 0.006762 0.077414 Cs\n0.649381 0.642615 0.077417 Cs\n0.993236 0.350623 0.077416 Cs\n1.000000 1.000000 0.209157 Si\n0.000000 0.000000 0.790843 Si\n0.333336 0.666668 0.283109 Si\n0.666664 0.333332 0.716891 Si\n0.666664 0.333332 0.281138 Si\n0.333336 0.666668 0.718862 Si\n0.808924 0.942576 0.130770 S\n0.133653 0.191077 0.130770 S\n0.057423 0.866347 0.130772 S\n0.191076 0.057424 0.869230 S\n0.866347 0.808923 0.869230 S\n0.942577 0.133653 0.869228 S\n0.827171 0.850055 0.322487 S\n0.022885 0.172829 0.322488 S\n0.149943 0.977114 0.322487 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