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{
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{
"id": "mp-31368",
"created_at": "2022-09-04T14:39:43.922242Z",
"structure_string": "K2 Cl2 O4\n1.0\n3.100020 -3.305739 0.000000\n3.100020 3.305739 0.000000\n0.000000 0.000000 7.566479\nK Cl O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.465354 0.534646 0.250000 Cl\n0.534646 0.465354 0.750000 Cl\n0.534901 0.882506 0.250000 O\n0.465099 0.117494 0.750000 O\n0.117494 0.465099 0.250000 O\n0.882506 0.534901 0.750000 O\n",
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"elements": [
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"Cl",
"O"
],
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"formula_full": "K2 Cl2 O4",
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},
{
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"structure_string": "Cs2 Mn2 P2\n1.0\n3.881517 0.000000 0.000000\n0.000000 3.881517 0.000000\n0.000000 0.000000 11.650856\nCs Mn P\n2 2 2\ndirect\n0.000000 0.500000 0.709647 Cs\n0.500000 0.000000 0.290353 Cs\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.102632 P\n0.500000 0.000000 0.897368 P\n",
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},
{
"id": "mp-981380",
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"structure_string": "Tl3 Zn1\n1.0\n0.000000 3.831126 3.831126\n3.831126 0.000000 3.831126\n3.831126 3.831126 0.000000\nTl Zn\n3 1\ndirect\n0.500000 0.500000 0.500000 Tl\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Zn\n",
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],
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"formula_full": "Tl3 Zn1",
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"energy": -7.82427153,
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"spacegroup": 225
},
{
"id": "mp-569451",
"created_at": "2022-09-04T14:39:43.847851Z",
"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",
"nsites": 42,
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"elements": [
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],
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"density": 10.564630591107102,
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"volume": 731.4674941424472,
"volume_molar": 10.488095740691174,
"formula_full": "Sb12 Pd30",
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"formula_anonymous": "A2B5",
"energy": -224.04879396,
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"band_gap": 0.0,
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"spacegroup": 185
},
{
"id": "mp-759393",
"created_at": "2022-09-04T14:39:43.854914Z",
"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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"density": 1.7070608649113412,
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"formula_full": "Cu4 H64 C16 N40 O8",
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"energy": -815.47601452,
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{
"id": "mp-1227863",
"created_at": "2022-09-04T14:39:43.857265Z",
"structure_string": "Ba1 Sm5 Al3 Si9 N20 O1\n1.0\n6.185122 0.000000 0.000000\n0.050386 9.574334 0.000000\n0.025200 4.779596 8.297099\nBa Sm Al Si N O\n1 5 3 9 20 1\ndirect\n0.000681 0.998805 0.002819 Ba\n0.496052 0.335043 0.334901 Sm\n0.503333 0.664070 0.668011 Sm\n0.501473 0.249297 0.750554 Sm\n0.495139 0.750019 0.001198 Sm\n0.501333 0.000154 0.248943 Sm\n0.255371 0.007758 0.606791 Al\n0.254657 0.606504 0.387538 Al\n0.744073 0.392609 0.993653 Al\n0.992662 0.285226 0.530932 Si\n0.997123 0.531376 0.183707 Si\n0.987536 0.180992 0.284815 Si\n0.007466 0.818783 0.466253 Si\n0.002255 0.469045 0.714935 Si\n0.011871 0.714969 0.818450 Si\n0.249512 0.391489 0.008370 Si\n0.749819 0.607909 0.399610 Si\n0.749180 0.991212 0.609367 Si\n0.513811 0.002154 0.509773 N\n0.513814 0.509482 0.487184 N\n0.485496 0.491019 0.995381 N\n0.249796 0.213249 0.577042 N\n0.250935 0.577142 0.212960 N\n0.243552 0.221726 0.199876 N\n0.754380 0.777047 0.420832 N\n0.747810 0.422220 0.789600 N\n0.755347 0.799443 0.779413 N\n0.990903 0.479795 0.520209 N\n0.003219 0.519595 0.000214 N\n0.990951 0.999629 0.481132 N\n0.791903 0.150599 0.646401 N\n0.792230 0.645389 0.202449 N\n0.790929 0.185363 0.160268 N\n0.209444 0.814887 0.348423 N\n0.207724 0.355404 0.847256 N\n0.209217 0.839316 0.813739 N\n0.921620 0.333255 0.332372 N\n0.076636 0.667465 0.665681 N\n0.500748 0.000561 0.998947 O\n",
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"formula_full": "Ba1 Sm5 Al3 Si9 N20 O1",
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{
"id": "mp-560530",
"created_at": "2022-09-04T14:39:43.858255Z",
"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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"elements": [
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{
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}