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{
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{
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"nsites": 72,
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"elements": [
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"Br"
],
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"formula_full": "In4 Hg24 Sb16 Br28",
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"energy": -176.63904673,
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"spacegroup": 205
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{
"id": "mp-11027",
"created_at": "2022-09-04T14:44:57.713884Z",
"structure_string": "Cs6 Hg40\n1.0\n11.654230 0.000000 0.000000\n0.000000 11.654230 0.000000\n0.000000 0.000000 11.654230\nCs Hg\n6 40\ndirect\n0.000000 0.250000 0.500000 Cs\n0.000000 0.750000 0.500000 Cs\n0.500000 0.000000 0.750000 Cs\n0.500000 0.000000 0.250000 Cs\n0.750000 0.500000 0.000000 Cs\n0.250000 0.500000 0.000000 Cs\n0.500000 0.634594 0.754980 Hg\n0.365406 0.754980 0.500000 Hg\n0.634594 0.245020 0.500000 Hg\n0.000000 0.254980 0.134594 Hg\n0.134594 0.000000 0.254980 Hg\n0.865406 0.000000 0.254980 Hg\n0.000000 0.745020 0.865406 Hg\n0.865406 0.000000 0.745020 Hg\n0.000000 0.745020 0.134594 Hg\n0.000000 0.254980 0.865406 Hg\n0.134594 0.000000 0.745020 Hg\n0.254980 0.865406 0.000000 Hg\n0.745020 0.134594 0.000000 Hg\n0.745020 0.865406 0.000000 Hg\n0.634594 0.754980 0.500000 Hg\n0.365406 0.245020 0.500000 Hg\n0.500000 0.365406 0.754980 Hg\n0.500000 0.365406 0.245020 Hg\n0.245020 0.500000 0.634594 Hg\n0.245020 0.500000 0.365406 Hg\n0.250000 0.250000 0.250000 Hg\n0.750000 0.250000 0.750000 Hg\n0.750000 0.750000 0.250000 Hg\n0.250000 0.750000 0.750000 Hg\n0.750000 0.750000 0.750000 Hg\n0.250000 0.750000 0.250000 Hg\n0.250000 0.250000 0.750000 Hg\n0.750000 0.250000 0.250000 Hg\n0.250000 0.000000 0.500000 Hg\n0.750000 0.000000 0.500000 Hg\n0.000000 0.500000 0.250000 Hg\n0.000000 0.500000 0.750000 Hg\n0.500000 0.750000 0.000000 Hg\n0.500000 0.250000 0.000000 Hg\n0.500000 0.634594 0.245020 Hg\n0.754980 0.500000 0.365406 Hg\n0.754980 0.500000 0.634594 Hg\n0.254980 0.134594 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Hg\n",
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"volume": 1582.890068957542,
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"formula_full": "Cs6 Hg40",
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"updated_at": "2021-11-28T01:36:54.012000Z",
"spacegroup": 223
},
{
"id": "mp-1058549",
"created_at": "2022-09-04T14:44:57.716682Z",
"structure_string": "Ca1 N1\n1.0\n0.000000 2.507892 2.507892\n2.507892 0.000000 2.507892\n2.507892 2.507892 0.000000\nCa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 N\n",
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"updated_at": "2021-11-28T01:36:45.291000Z",
"spacegroup": 225
},
{
"id": "mp-477",
"created_at": "2022-09-04T14:44:57.719523Z",
"structure_string": "Sm1 Ga2\n1.0\n2.128641 -3.686915 0.000000\n2.128641 3.686915 0.000000\n0.000000 0.000000 4.232391\nSm Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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"spacegroup": 191
},
{
"id": "mp-1199920",
"created_at": "2022-09-04T14:44:57.722711Z",
"structure_string": "B40 H64 C4 Se4\n1.0\n8.494866 0.000000 0.000000\n0.000000 11.242980 0.000000\n-3.402479 0.000000 14.802384\nB H C Se\n40 64 4 4\ndirect\n0.287274 0.329813 0.757951 B\n0.712726 0.829813 0.742049 B\n0.712726 0.670187 0.242049 B\n0.287274 0.170187 0.257951 B\n0.123689 0.393869 0.680979 B\n0.876311 0.893869 0.819021 B\n0.876311 0.606131 0.319021 B\n0.123689 0.106131 0.180979 B\n0.288705 0.333380 0.641660 B\n0.711295 0.833380 0.858340 B\n0.711295 0.666620 0.358340 B\n0.288705 0.166620 0.141660 B\n0.387878 0.284498 0.211967 B\n0.612122 0.784498 0.288033 B\n0.612122 0.715502 0.788033 B\n0.387878 0.215502 0.711967 B\n0.091606 0.298737 0.769575 B\n0.908394 0.798737 0.730425 B\n0.908394 0.701263 0.230425 B\n0.091606 0.201263 0.269575 B\n0.947775 0.308163 0.661281 B\n0.052225 0.808163 0.838719 B\n0.052225 0.691837 0.338719 B\n0.947775 0.191837 0.161281 B\n0.091120 0.311970 0.575427 B\n0.908880 0.811970 0.924573 B\n0.908880 0.688030 0.424573 B\n0.091120 0.188030 0.075427 B\n0.268331 0.188194 0.601608 B\n0.731669 0.688194 0.898392 B\n0.731669 0.811806 0.398392 B\n0.268331 0.311806 0.101608 B\n0.273853 0.411875 0.193886 B\n0.726147 0.911875 0.306114 B\n0.726147 0.588125 0.806114 B\n0.273853 0.088125 0.693886 B\n0.258262 0.317871 0.287775 B\n0.741738 0.817871 0.212225 B\n0.741738 0.682129 0.712225 B\n0.258262 0.182129 0.787775 B\n0.682892 0.282295 0.916845 H\n0.317108 0.782295 0.583155 H\n0.317108 0.717705 0.083155 H\n0.682892 0.217705 0.416845 H\n0.766894 0.141347 0.960563 H\n0.233106 0.641347 0.539437 H\n0.233106 0.858653 0.039437 H\n0.766894 0.358653 0.460563 H\n0.627949 0.218793 0.014714 H\n0.372051 0.718793 0.485286 H\n0.372051 0.781207 0.985286 H\n0.627949 0.281207 0.514714 H\n0.362561 0.392011 0.816208 H\n0.637439 0.892011 0.683792 H\n0.637439 0.607989 0.183792 H\n0.362561 0.107989 0.316208 H\n0.892785 0.500633 0.318376 H\n0.107215 0.000633 0.181624 H\n0.107215 0.499367 0.681624 H\n0.892785 0.999367 0.818376 H\n0.365116 0.398880 0.605248 H\n0.634884 0.898880 0.894752 H\n0.634884 0.601120 0.394752 H\n0.365116 0.101120 0.105248 H\n0.531709 0.290415 0.231579 H\n0.468291 0.790415 0.268421 H\n0.468291 0.709585 0.768421 H\n0.531709 0.209585 0.731579 H\n0.047066 0.337252 0.833086 H\n0.952934 0.837252 0.666914 H\n0.952934 0.662748 0.166914 H\n0.047066 0.162748 0.333086 H\n0.823459 0.358923 0.659059 H\n0.176541 0.858923 0.840941 H\n0.176541 0.641077 0.340941 H\n0.823459 0.141077 0.159059 H\n0.063521 0.369150 0.507421 H\n0.936479 0.869150 0.992579 H\n0.936479 0.630850 0.492579 H\n0.063521 0.130850 0.007421 H\n0.314332 0.347244 0.037759 H\n0.685668 0.847244 0.462241 H\n0.685668 0.652756 0.962241 H\n0.314332 0.152756 0.537759 H\n0.682945 0.487046 0.803573 H\n0.317055 0.987046 0.696427 H\n0.317055 0.512954 0.196427 H\n0.682945 0.012954 0.303573 H\n0.306790 0.356538 0.362014 H\n0.693210 0.856538 0.137986 H\n0.693210 0.643462 0.637986 H\n0.306790 0.143462 0.862014 H\n0.980076 0.275900 0.229316 H\n0.019924 0.775900 0.270684 H\n0.019924 0.724100 0.770684 H\n0.980076 0.224100 0.729316 H\n0.168688 0.399394 0.116591 H\n0.831312 0.899394 0.383409 H\n0.831312 0.600606 0.883409 H\n0.168688 0.100606 0.616591 H\n0.161268 0.401381 0.242971 H\n0.838732 0.901381 0.257029 H\n0.838732 0.598619 0.757029 H\n0.161268 0.098619 0.742971 H\n0.723664 0.228005 0.977887 C\n0.276336 0.728005 0.522113 C\n0.276336 0.771995 0.022113 C\n0.723664 0.271995 0.477887 C\n0.903594 0.316355 0.054950 Se\n0.096406 0.816355 0.445050 Se\n0.096406 0.683645 0.945050 Se\n0.903594 0.183645 0.554950 Se\n",
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"formula_full": "B40 H64 C4 Se4",
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{
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"structure_string": "Ce2 Zn6 Ge3\n1.0\n3.838779 -6.648960 0.000000\n3.838779 6.648960 0.000000\n0.000000 0.000000 4.090408\nCe Zn Ge\n2 6 3\ndirect\n0.666667 0.333333 0.000000 Ce\n0.333333 0.666667 0.000000 Ce\n0.718670 0.000000 0.500000 Zn\n0.000000 0.718670 0.500000 Zn\n0.190362 0.000000 0.000000 Zn\n0.809638 0.809638 0.000000 Zn\n0.281330 0.281330 0.500000 Zn\n0.000000 0.190362 0.000000 Zn\n0.388713 0.000000 0.500000 Ge\n0.611287 0.611287 0.500000 Ge\n0.000000 0.388713 0.500000 Ge\n",
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{
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"structure_string": "H16 C4 S4 N8\n1.0\n7.130678 0.000000 0.000000\n0.000000 4.299758 0.000000\n0.000000 1.282182 13.301067\nH C S N\n16 4 4 8\ndirect\n0.959298 0.682551 0.590198 H\n0.459298 0.317449 0.909802 H\n0.040702 0.317449 0.409802 H\n0.540702 0.682551 0.090198 H\n0.730341 0.680194 0.629690 H\n0.230341 0.319806 0.870310 H\n0.269659 0.319806 0.370310 H\n0.769659 0.680194 0.129690 H\n0.879390 0.393452 0.674273 H\n0.691697 0.409809 0.052270 H\n0.120610 0.606548 0.325727 H\n0.620610 0.393452 0.174273 H\n0.808303 0.409809 0.552270 H\n0.308303 0.590191 0.947730 H\n0.191697 0.590191 0.447730 H\n0.379390 0.606548 0.825727 H\n0.820942 0.109124 0.887232 C\n0.179058 0.890876 0.112768 C\n0.679058 0.109124 0.387232 C\n0.320942 0.890876 0.612768 C\n0.481699 0.975679 0.692644 S\n0.981699 0.024321 0.807356 S\n0.518301 0.024321 0.307356 S\n0.018301 0.975679 0.192644 S\n0.843021 0.543157 0.611473 N\n0.702832 0.170476 0.945022 N\n0.797168 0.170476 0.445022 N\n0.297168 0.829524 0.054978 N\n0.202832 0.829524 0.554978 N\n0.656979 0.543157 0.111473 N\n0.156979 0.456843 0.388527 N\n0.343021 0.456843 0.888527 N\n",
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