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{
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{
"id": "mp-569451",
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"structure_string": "Sb12 Pd30\n1.0\n3.869370 -6.701945 0.000000\n3.869370 6.701945 0.000000\n0.000000 0.000000 14.103403\nSb Pd\n12 30\ndirect\n0.666667 0.333333 0.291822 Sb\n0.333333 0.666667 0.791822 Sb\n0.332558 0.332558 0.017074 Sb\n0.000000 0.667442 0.017074 Sb\n0.000000 0.000000 0.742391 Sb\n0.000000 0.000000 0.242391 Sb\n0.667442 0.667442 0.517074 Sb\n0.332558 0.000000 0.517074 Sb\n0.000000 0.332558 0.517074 Sb\n0.666667 0.333333 0.791822 Sb\n0.667442 0.000000 0.017074 Sb\n0.333333 0.666667 0.291822 Sb\n0.627778 0.627778 0.922520 Pd\n0.628061 0.000000 0.212993 Pd\n0.333333 0.666667 0.089613 Pd\n0.737113 0.737113 0.114393 Pd\n0.308319 0.000000 0.322116 Pd\n0.308319 0.308319 0.822116 Pd\n0.666667 0.333333 0.089613 Pd\n0.262887 0.000000 0.114393 Pd\n0.262887 0.262887 0.614393 Pd\n0.372222 0.372222 0.422520 Pd\n0.000000 0.308319 0.322116 Pd\n0.000000 0.372222 0.922520 Pd\n0.691681 0.691681 0.322116 Pd\n0.371939 0.000000 0.712993 Pd\n0.000000 0.627778 0.422520 Pd\n0.666667 0.333333 0.589613 Pd\n0.628061 0.628061 0.712993 Pd\n0.000000 0.000000 0.945455 Pd\n0.737113 0.000000 0.614393 Pd\n0.000000 0.737113 0.614393 Pd\n0.333333 0.666667 0.589613 Pd\n0.691681 0.000000 0.822116 Pd\n0.627778 0.000000 0.422520 Pd\n0.000000 0.000000 0.445455 Pd\n0.371939 0.371939 0.212993 Pd\n0.372222 0.000000 0.922520 Pd\n0.000000 0.628061 0.212993 Pd\n0.000000 0.371939 0.712993 Pd\n0.000000 0.691681 0.822116 Pd\n0.000000 0.262887 0.114393 Pd\n",
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{
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"structure_string": "Cu4 H64 C16 N40 O8\n1.0\n7.148994 0.000000 0.000000\n0.000000 7.241814 0.000000\n0.000000 0.000000 22.530603\nCu H C N O\n4 64 16 40 8\ndirect\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.639733 0.046036 0.784027 H\n0.139733 0.046036 0.715973 H\n0.584059 0.038645 0.638001 H\n0.084059 0.038645 0.861999 H\n0.649799 0.072166 0.564419 H\n0.149799 0.072166 0.935581 H\n0.289084 0.147789 0.179087 H\n0.789084 0.147789 0.320913 H\n0.336389 0.178826 0.084556 H\n0.836389 0.178826 0.415444 H\n0.869976 0.162089 0.000843 H\n0.369976 0.162089 0.499157 H\n0.802099 0.218475 0.691965 H\n0.302099 0.218475 0.808035 H\n0.599099 0.200860 0.204855 H\n0.099099 0.200860 0.295145 H\n0.599099 0.299140 0.704855 H\n0.099099 0.299140 0.795145 H\n0.802099 0.281525 0.191965 H\n0.302099 0.281525 0.308035 H\n0.869976 0.337911 0.500843 H\n0.369976 0.337911 0.999157 H\n0.336389 0.321174 0.584556 H\n0.836389 0.321174 0.915444 H\n0.289084 0.352211 0.679087 H\n0.789084 0.352211 0.820913 H\n0.649799 0.427834 0.064419 H\n0.149799 0.427834 0.435581 H\n0.584059 0.461355 0.138001 H\n0.084059 0.461355 0.361999 H\n0.639733 0.453964 0.284027 H\n0.139733 0.453964 0.215973 H\n0.860267 0.546036 0.784027 H\n0.360267 0.546036 0.715973 H\n0.915941 0.538645 0.638001 H\n0.415941 0.538645 0.861999 H\n0.350201 0.572166 0.935581 H\n0.850201 0.572166 0.564419 H\n0.710916 0.647789 0.320913 H\n0.210916 0.647789 0.179087 H\n0.163611 0.678826 0.084556 H\n0.663611 0.678826 0.415444 H\n0.630024 0.662089 0.000843 H\n0.130024 0.662089 0.499157 H\n0.697901 0.718475 0.691965 H\n0.197901 0.718475 0.808035 H\n0.400901 0.700860 0.295145 H\n0.900901 0.700860 0.204855 H\n0.900901 0.799140 0.704855 H\n0.400901 0.799140 0.795145 H\n0.197901 0.781525 0.308035 H\n0.697901 0.781525 0.191965 H\n0.630024 0.837911 0.500843 H\n0.130024 0.837911 0.999157 H\n0.163611 0.821174 0.584556 H\n0.663611 0.821174 0.915444 H\n0.210916 0.852211 0.679087 H\n0.710916 0.852211 0.820913 H\n0.850201 0.927834 0.064419 H\n0.350201 0.927834 0.435581 H\n0.915941 0.961355 0.138001 H\n0.415941 0.961355 0.361999 H\n0.860267 0.953964 0.284027 H\n0.360267 0.953964 0.215973 H\n0.076316 0.040435 0.627331 C\n0.576316 0.040435 0.872669 C\n0.950908 0.188207 0.084030 C\n0.450908 0.188207 0.415970 C\n0.950908 0.311793 0.584030 C\n0.450908 0.311793 0.915970 C\n0.076316 0.459565 0.127331 C\n0.576316 0.459565 0.372669 C\n0.923684 0.540435 0.872669 C\n0.423684 0.540435 0.627331 C\n0.549092 0.688207 0.084030 C\n0.049092 0.688207 0.415970 C\n0.549092 0.811793 0.584030 C\n0.049092 0.811793 0.915970 C\n0.423684 0.959565 0.127331 C\n0.923684 0.959565 0.372669 C\n0.920626 0.005473 0.094988 N\n0.420626 0.005473 0.405012 N\n0.386024 0.043590 0.181382 N\n0.886024 0.043590 0.318618 N\n0.395931 0.052226 0.077327 N\n0.895931 0.052226 0.422673 N\n0.010584 0.215258 0.632289 N\n0.510584 0.215258 0.867711 N\n0.921007 0.241695 0.530127 N\n0.421007 0.241695 0.969873 N\n0.921007 0.258305 0.030127 N\n0.421007 0.258305 0.469873 N\n0.010584 0.284742 0.132289 N\n0.510584 0.284742 0.367711 N\n0.395931 0.447774 0.577327 N\n0.895931 0.447774 0.922673 N\n0.386024 0.456410 0.681382 N\n0.886024 0.456410 0.818618 N\n0.920626 0.494527 0.594988 N\n0.420626 0.494527 0.905012 N\n0.579374 0.505473 0.094988 N\n0.079374 0.505473 0.405012 N\n0.613976 0.543590 0.318618 N\n0.113976 0.543590 0.181382 N\n0.604069 0.552226 0.422673 N\n0.104069 0.552226 0.077327 N\n0.489416 0.715258 0.632289 N\n0.989416 0.715258 0.867711 N\n0.578993 0.741695 0.530127 N\n0.078993 0.741695 0.969873 N\n0.578993 0.758305 0.030127 N\n0.078993 0.758305 0.469873 N\n0.489416 0.784742 0.132289 N\n0.989416 0.784742 0.367711 N\n0.104069 0.947774 0.577327 N\n0.604069 0.947774 0.922673 N\n0.113976 0.956410 0.681382 N\n0.613976 0.956410 0.818618 N\n0.079374 0.994527 0.905012 N\n0.579374 0.994527 0.594988 N\n0.682475 0.192022 0.712638 O\n0.182475 0.192022 0.787362 O\n0.682475 0.307978 0.212638 O\n0.182475 0.307978 0.287362 O\n0.817525 0.692022 0.712638 O\n0.317525 0.692022 0.787362 O\n0.317525 0.807978 0.287362 O\n0.817525 0.807978 0.212638 O\n",
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"spacegroup": 61
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{
"id": "mp-1192415",
"created_at": "2022-09-04T14:39:41.358948Z",
"structure_string": "Yb4 Tm8 S16\n1.0\n3.838580 0.000000 0.000000\n0.000000 12.816304 0.000000\n0.000000 0.000000 13.012143\nYb Tm S\n4 8 16\ndirect\n0.250000 0.368609 0.583687 Yb\n0.250000 0.868609 0.916313 Yb\n0.750000 0.631391 0.416313 Yb\n0.750000 0.131391 0.083687 Yb\n0.250000 0.107353 0.416699 Tm\n0.250000 0.607353 0.083301 Tm\n0.750000 0.892647 0.583301 Tm\n0.750000 0.392647 0.916699 Tm\n0.250000 0.146842 0.797495 Tm\n0.250000 0.646842 0.702505 Tm\n0.750000 0.853158 0.202505 Tm\n0.750000 0.353158 0.297495 Tm\n0.250000 0.216668 0.237051 S\n0.250000 0.716668 0.262949 S\n0.750000 0.783332 0.762949 S\n0.750000 0.283332 0.737051 S\n0.250000 0.257559 0.974128 S\n0.250000 0.757559 0.525872 S\n0.750000 0.742441 0.025872 S\n0.750000 0.242441 0.474128 S\n0.250000 0.469787 0.382756 S\n0.250000 0.969787 0.117244 S\n0.750000 0.530213 0.617244 S\n0.750000 0.030213 0.882756 S\n0.250000 0.033724 0.618061 S\n0.250000 0.533724 0.881939 S\n0.750000 0.966276 0.381939 S\n0.750000 0.466276 0.118061 S\n",
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},
{
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"structure_string": "Nb4 Cd4 O14\n1.0\n-3.721884 3.765296 5.285917\n3.721884 -3.765296 5.285917\n3.721884 3.765296 -5.285917\nNb Cd O\n4 4 14\ndirect\n0.474856 0.493227 0.481629 Nb\n0.987395 0.000000 0.987395 Nb\n0.987395 0.500000 0.487395 Nb\n0.988403 0.506773 0.981629 Nb\n0.001607 0.007190 0.494416 Cd\n0.485736 0.000000 0.485736 Cd\n0.485736 0.500000 0.985736 Cd\n0.487226 0.992810 0.994416 Cd\n0.325283 0.571328 0.647174 O\n0.627507 0.875701 0.251806 O\n0.077110 0.816350 0.760760 O\n0.683689 0.430179 0.753510 O\n0.325283 0.178108 0.253954 O\n0.943568 0.565665 0.255589 O\n0.689924 0.434335 0.377903 O\n0.376104 0.124299 0.751806 O\n0.689924 0.812021 0.755589 O\n0.323331 0.569821 0.253510 O\n0.075846 0.428672 0.753954 O\n0.943568 0.187979 0.877903 O\n0.075846 0.821892 0.147174 O\n0.944410 0.183650 0.260760 O\n",
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{
"id": "mp-30094",
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"structure_string": "H16 C8 N16\n1.0\n12.604822 0.000000 0.000000\n0.000000 3.912926 0.000000\n0.000000 0.218821 9.125222\nH C N\n16 8 16\ndirect\n0.685161 0.144472 0.366726 H\n0.185161 0.855528 0.133274 H\n0.314839 0.855528 0.633274 H\n0.814839 0.144472 0.866726 H\n0.448694 0.833705 0.639379 H\n0.051306 0.833705 0.139379 H\n0.551306 0.166295 0.360621 H\n0.889548 0.852141 0.962623 H\n0.615766 0.845851 0.274155 H\n0.115766 0.154149 0.225845 H\n0.384234 0.154149 0.725845 H\n0.948694 0.166295 0.860621 H\n0.610452 0.852141 0.462623 H\n0.389548 0.147859 0.537377 H\n0.110452 0.147859 0.037377 H\n0.884234 0.845851 0.774155 H\n0.872829 0.507332 0.248893 C\n0.372829 0.492668 0.251107 C\n0.127171 0.492668 0.751107 C\n0.858509 0.498518 0.499254 C\n0.627171 0.507332 0.748893 C\n0.141491 0.501482 0.500746 C\n0.641491 0.498518 0.999254 C\n0.358509 0.501482 0.000746 C\n0.884180 0.002422 0.866486 N\n0.115820 0.997578 0.133514 N\n0.384180 0.997578 0.633514 N\n0.615820 0.002422 0.366486 N\n0.908228 0.586870 0.133021 N\n0.408228 0.413130 0.366979 N\n0.091772 0.413130 0.866979 N\n0.591772 0.586870 0.633021 N\n0.827902 0.402090 0.369912 N\n0.327902 0.597910 0.130088 N\n0.172098 0.597910 0.630088 N\n0.672098 0.402090 0.869912 N\n0.878571 0.568163 0.621022 N\n0.378571 0.431837 0.878978 N\n0.121429 0.431837 0.378978 N\n0.621429 0.568163 0.121022 N\n",
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"formula_full": "H16 C8 N16",
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"energy": -268.67117079,
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},
{
"id": "mp-9737",
"created_at": "2022-09-04T14:39:38.492370Z",
"structure_string": "Ba8 Sm8 Zn6 Pt2 O30\n1.0\n5.910352 -10.237030 0.000000\n5.910352 10.237030 0.000000\n0.000000 0.000000 6.799502\nBa Sm Zn Pt O\n8 8 6 2 30\ndirect\n0.345377 0.172689 0.157187 Ba\n0.172689 0.345377 0.657187 Ba\n0.172689 0.827311 0.657187 Ba\n0.827311 0.172689 0.157187 Ba\n0.654623 0.827311 0.657187 Ba\n0.827311 0.654623 0.157187 Ba\n0.333333 0.666667 0.336494 Ba\n0.666667 0.333333 0.836494 Ba\n0.000000 0.000000 0.341583 Sm\n0.522603 0.477397 0.497770 Sm\n0.477397 0.954794 0.997770 Sm\n0.522603 0.045206 0.497770 Sm\n0.954794 0.477397 0.497770 Sm\n0.000000 0.000000 0.841583 Sm\n0.045206 0.522603 0.997770 Sm\n0.477397 0.522603 0.997770 Sm\n0.657442 0.828721 0.174398 Zn\n0.828721 0.657442 0.674398 Zn\n0.828721 0.171279 0.674398 Zn\n0.171279 0.828721 0.174398 Zn\n0.171279 0.342558 0.174398 Zn\n0.342558 0.171279 0.674398 Zn\n0.333333 0.666667 0.814473 Pt\n0.666667 0.333333 0.314473 Pt\n0.834617 0.917309 0.070543 O\n0.917309 0.834617 0.570543 O\n0.917309 0.082691 0.570543 O\n0.082691 0.917309 0.070543 O\n0.082691 0.165383 0.070543 O\n0.165383 0.082691 0.570543 O\n0.604183 0.660509 0.299181 O\n0.339491 0.943674 0.299181 O\n0.056326 0.395817 0.299181 O\n0.943674 0.604183 0.799181 O\n0.395817 0.339491 0.799181 O\n0.660509 0.056326 0.799181 O\n0.604183 0.943674 0.299181 O\n0.660509 0.604183 0.799181 O\n0.943674 0.339491 0.799181 O\n0.056326 0.660509 0.299181 O\n0.339491 0.395817 0.299181 O\n0.395817 0.056326 0.799181 O\n0.497971 0.748985 0.988030 O\n0.748985 0.497971 0.488030 O\n0.748985 0.251015 0.488030 O\n0.251015 0.748985 0.988030 O\n0.251015 0.502029 0.988030 O\n0.502029 0.251015 0.488030 O\n0.835305 0.417653 0.155405 O\n0.417653 0.835305 0.655405 O\n0.417653 0.582347 0.655405 O\n0.582347 0.417653 0.155405 O\n0.582347 0.164695 0.155405 O\n0.164695 0.582347 0.655405 O\n",
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"formula_full": "Ba8 Sm8 Zn6 Pt2 O30",
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