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{
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{
"id": "mp-1097047",
"created_at": "2022-09-04T14:44:53.030040Z",
"structure_string": "Fe4 Cu8 B4 O20\n1.0\n3.145458 0.000000 0.000000\n1.424825 9.641995 0.000000\n0.097880 0.107982 12.148340\nFe Cu B O\n4 8 4 20\ndirect\n0.938680 0.235042 0.883358 Fe\n0.083998 0.275922 0.379435 Fe\n0.056162 0.765869 0.116439 Fe\n0.009471 0.994208 0.503535 Fe\n0.934123 0.725999 0.618786 Cu\n0.996374 0.500789 0.999519 Cu\n0.549985 0.509413 0.219989 Cu\n0.485141 0.995023 0.723258 Cu\n0.434035 0.489736 0.777136 Cu\n0.524675 0.005386 0.278678 Cu\n0.498625 0.999925 0.000377 Cu\n0.493116 0.501755 0.501657 Cu\n0.037796 0.237004 0.134861 B\n0.947104 0.264986 0.634207 B\n0.961469 0.763675 0.863787 B\n0.054819 0.734052 0.366088 B\n0.489867 0.099836 0.856816 O\n0.518600 0.400764 0.354713 O\n0.507035 0.900626 0.144681 O\n0.437242 0.591642 0.644711 O\n0.049386 0.160583 0.039845 O\n0.928328 0.338866 0.535934 O\n0.946936 0.840221 0.960146 O\n0.053757 0.658030 0.462242 O\n0.960067 0.380708 0.131245 O\n0.040176 0.122068 0.632519 O\n0.045208 0.619933 0.869418 O\n0.979140 0.878218 0.367447 O\n0.611544 0.630262 0.088052 O\n0.550416 0.898577 0.577328 O\n0.387784 0.370658 0.912511 O\n0.492262 0.109172 0.422254 O\n0.122525 0.669411 0.265673 O\n0.900904 0.828017 0.762858 O\n0.877281 0.330851 0.733609 O\n0.095969 0.172770 0.236887 O\n",
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"density": 4.9350045058480045,
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"updated_at": "2021-11-28T01:36:45.710000Z",
"spacegroup": 1
},
{
"id": "mp-1045868",
"created_at": "2022-09-04T14:44:53.098179Z",
"structure_string": "Cu10 O14\n1.0\n1.458446 -4.914852 0.000000\n1.458446 4.914852 0.000000\n0.000000 0.000000 17.879397\nCu O\n10 14\ndirect\n0.732623 0.267377 0.574611 Cu\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.267377 0.732623 0.425389 Cu\n0.267377 0.732623 0.074611 Cu\n0.732623 0.267377 0.925389 Cu\n0.531961 0.468039 0.155187 Cu\n0.468039 0.531961 0.844813 Cu\n0.468039 0.531961 0.655187 Cu\n0.531961 0.468039 0.344813 Cu\n0.358706 0.641294 0.977020 O\n0.641294 0.358706 0.022980 O\n0.641294 0.358706 0.477020 O\n0.358706 0.641294 0.522980 O\n0.841790 0.158210 0.841402 O\n0.158210 0.841790 0.158598 O\n0.158210 0.841790 0.341402 O\n0.841790 0.158210 0.658598 O\n0.082901 0.917099 0.898907 O\n0.917099 0.082901 0.101093 O\n0.917099 0.082901 0.398907 O\n0.082901 0.917099 0.601093 O\n0.546560 0.453440 0.750000 O\n0.453440 0.546560 0.250000 O\n",
"nsites": 24,
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"elements": [
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"chemical_system": "Cu-O",
"density": 5.567841456329782,
"density_atomic": 0.09363270715689502,
"volume": 256.32068887834845,
"volume_molar": 6.431663617189921,
"formula_full": "Cu10 O14",
"formula_reduced": "Cu5O7",
"formula_anonymous": "A5B7",
"energy": -126.5751447,
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"updated_at": "2021-11-28T01:36:45.594000Z",
"spacegroup": 63
},
{
"id": "mp-723973",
"created_at": "2022-09-04T14:44:53.464514Z",
"structure_string": "Sc4 Se6\n1.0\n6.658716 0.000000 0.000000\n-1.157042 6.591017 0.000000\n-1.149315 -3.517864 5.576170\nSc Se\n4 6\ndirect\n0.000381 0.991072 0.001896 Sc\n0.499958 0.512437 0.829340 Sc\n0.500858 0.494373 0.168888 Sc\n0.000396 0.006982 0.663959 Sc\n0.752616 0.753657 0.240945 Se\n0.748602 0.747233 0.591664 Se\n0.751681 0.746013 0.918767 Se\n0.249971 0.231610 0.763404 Se\n0.251858 0.270620 0.068999 Se\n0.250870 0.252056 0.415986 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 4.43477250082972,
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"volume": 244.72533384562328,
"volume_molar": 14.737704079563356,
"formula_full": "Sc4 Se6",
"formula_reduced": "Sc2Se3",
"formula_anonymous": "A2B3",
"energy": -8.75213818,
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"updated_at": "2021-11-28T01:36:42.924000Z",
"spacegroup": 1
},
{
"id": "mp-756710",
"created_at": "2022-09-04T14:44:52.904074Z",
"structure_string": "Cr3 Fe2 O8\n1.0\n0.000000 4.228002 4.228002\n4.228002 0.000000 4.228002\n4.199703 4.199703 0.028299\nCr Fe O\n3 2 8\ndirect\n0.622114 0.138710 0.617062 Cr\n0.138710 0.622114 0.617062 Cr\n0.622114 0.622114 0.617062 Cr\n0.001829 0.001829 0.994513 Fe\n0.621917 0.621917 0.134247 Fe\n0.833288 0.383567 0.399577 O\n0.383567 0.383567 0.399577 O\n0.383567 0.833288 0.399577 O\n0.391559 0.391559 0.825322 O\n0.867717 0.867717 0.396848 O\n0.867768 0.398079 0.866384 O\n0.398079 0.867768 0.866384 O\n0.867768 0.867768 0.866384 O\n",
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"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.390690257930414,
"density_atomic": 0.08687405451399145,
"volume": 149.64191636648306,
"volume_molar": 6.932036030423913,
"formula_full": "Cr3 Fe2 O8",
"formula_reduced": "Cr3(FeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -110.50084074,
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"updated_at": "2021-11-28T01:36:43.804000Z",
"spacegroup": 160
},
{
"id": "mp-1105243",
"created_at": "2022-09-04T14:44:53.031146Z",
"structure_string": "Mn6 Re2 O12\n1.0\n5.358758 0.024229 -0.002250\n0.024651 5.453548 -0.016850\n0.003903 -0.024216 7.830883\nMn Re O\n6 2 12\ndirect\n0.499908 0.999973 0.500010 Mn\n0.999982 0.954584 0.755710 Mn\n0.999924 0.045413 0.244290 Mn\n0.000184 0.500005 0.999984 Mn\n0.495423 0.551053 0.259549 Mn\n0.504739 0.448920 0.740441 Mn\n0.999994 0.499990 0.499989 Re\n0.500011 0.999985 0.000041 Re\n0.158817 0.798556 0.425108 O\n0.655184 0.700072 0.925459 O\n0.841043 0.201433 0.574918 O\n0.344851 0.299937 0.074529 O\n0.308288 0.328789 0.443804 O\n0.807840 0.170579 0.943573 O\n0.691619 0.671203 0.556150 O\n0.192236 0.829564 0.056451 O\n0.621071 0.928407 0.233324 O\n0.121882 0.572978 0.733483 O\n0.378857 0.071560 0.766676 O\n0.878148 0.426999 0.266509 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.487278871491619,
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"volume": 228.84481923067324,
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"formula_full": "Mn6 Re2 O12",
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"energy": -179.34449129,
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"spacegroup": 14
},
{
"id": "mp-1215027",
"created_at": "2022-09-04T14:44:52.988316Z",
"structure_string": "Al84 Pt20\n1.0\n0.000000 9.453615 9.453615\n9.453615 0.000000 9.453615\n9.453615 9.453615 0.000000\nAl Pt\n84 20\ndirect\n0.252438 0.252438 0.915935 Al\n0.252438 0.252438 0.579190 Al\n0.915935 0.579190 0.252438 Al\n0.915935 0.252438 0.252438 Al\n0.579190 0.915935 0.252438 Al\n0.579190 0.252438 0.252438 Al\n0.252438 0.915935 0.579190 Al\n0.252438 0.579190 0.915935 Al\n0.252438 0.915935 0.252438 Al\n0.579190 0.252438 0.915935 Al\n0.915935 0.252438 0.579190 Al\n0.252438 0.579190 0.252438 Al\n0.171847 0.171847 0.171847 Al\n0.171847 0.171847 0.484459 Al\n0.171847 0.484459 0.171847 Al\n0.484459 0.171847 0.171847 Al\n0.802640 0.802640 0.802640 Al\n0.802640 0.802640 0.592081 Al\n0.802640 0.592081 0.802640 Al\n0.592081 0.802640 0.802640 Al\n0.053212 0.053212 0.053212 Al\n0.053212 0.053212 0.840364 Al\n0.053212 0.840364 0.053212 Al\n0.840364 0.053212 0.053212 Al\n0.507890 0.507890 0.803990 Al\n0.507890 0.507890 0.180229 Al\n0.803990 0.180229 0.507890 Al\n0.803990 0.507890 0.507890 Al\n0.180229 0.803990 0.507890 Al\n0.180229 0.507890 0.507890 Al\n0.507890 0.803990 0.180229 Al\n0.507890 0.180229 0.803990 Al\n0.507890 0.803990 0.507890 Al\n0.180229 0.507890 0.803990 Al\n0.803990 0.507890 0.180229 Al\n0.507890 0.180229 0.507890 Al\n0.906251 0.906251 0.906251 Al\n0.906251 0.906251 0.281248 Al\n0.906251 0.281248 0.906251 Al\n0.281248 0.906251 0.906251 Al\n0.757639 0.757639 0.420182 Al\n0.757639 0.757639 0.064540 Al\n0.420182 0.064540 0.757639 Al\n0.420182 0.757639 0.757639 Al\n0.064540 0.420182 0.757639 Al\n0.064540 0.757639 0.757639 Al\n0.757639 0.420182 0.064540 Al\n0.757639 0.064540 0.420182 Al\n0.757639 0.420182 0.757639 Al\n0.064540 0.757639 0.420182 Al\n0.420182 0.757639 0.064540 Al\n0.757639 0.064540 0.757639 Al\n0.554441 0.554441 0.554441 Al\n0.554441 0.554441 0.336676 Al\n0.554441 0.336676 0.554441 Al\n0.336676 0.554441 0.554441 Al\n0.326939 0.326939 0.326939 Al\n0.326939 0.326939 0.019183 Al\n0.326939 0.019183 0.326939 Al\n0.019183 0.326939 0.326939 Al\n0.930325 0.569675 0.569675 Al\n0.569675 0.930325 0.930325 Al\n0.569675 0.930325 0.569675 Al\n0.930325 0.569675 0.930325 Al\n0.569675 0.569675 0.930325 Al\n0.930325 0.930325 0.569675 Al\n0.010812 0.010812 0.320219 Al\n0.010812 0.010812 0.658158 Al\n0.320219 0.658158 0.010812 Al\n0.320219 0.010812 0.010812 Al\n0.658158 0.320219 0.010812 Al\n0.658158 0.010812 0.010812 Al\n0.010812 0.320219 0.658158 Al\n0.010812 0.658158 0.320219 Al\n0.010812 0.320219 0.010812 Al\n0.658158 0.010812 0.320219 Al\n0.320219 0.010812 0.658158 Al\n0.010812 0.658158 0.010812 Al\n0.675465 0.324535 0.324535 Al\n0.324535 0.675465 0.675465 Al\n0.324535 0.675465 0.324535 Al\n0.675465 0.324535 0.675465 Al\n0.324535 0.324535 0.675465 Al\n0.675465 0.675465 0.324535 Al\n0.658068 0.658068 0.658068 Pt\n0.658068 0.658068 0.025795 Pt\n0.658068 0.025795 0.658068 Pt\n0.025795 0.658068 0.658068 Pt\n0.419567 0.419567 0.419567 Pt\n0.419567 0.419567 0.741300 Pt\n0.419567 0.741300 0.419567 Pt\n0.741300 0.419567 0.419567 Pt\n0.408305 0.091695 0.091695 Pt\n0.091695 0.408305 0.408305 Pt\n0.091695 0.408305 0.091695 Pt\n0.408305 0.091695 0.408305 Pt\n0.091695 0.091695 0.408305 Pt\n0.408305 0.408305 0.091695 Pt\n0.833783 0.166217 0.166217 Pt\n0.166217 0.833783 0.833783 Pt\n0.166217 0.833783 0.166217 Pt\n0.833783 0.166217 0.833783 Pt\n0.166217 0.166217 0.833783 Pt\n0.833783 0.833783 0.166217 Pt\n",
"nsites": 104,
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],
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"volume": 1689.7549622878405,
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"formula_full": "Al84 Pt20",
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"energy": -459.45755455,
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"updated_at": "2021-11-28T01:36:41.208000Z",
"spacegroup": 216
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{
"id": "mp-715",
"created_at": "2022-09-04T14:44:53.039166Z",
"structure_string": "Zr2 Ir4\n1.0\n0.000000 3.718669 3.718669\n3.718669 0.000000 3.718669\n3.718669 3.718669 0.000000\nZr Ir\n2 4\ndirect\n0.500000 0.500000 0.500000 Zr\n0.750000 0.750000 0.750000 Zr\n0.625000 0.125000 0.125000 Ir\n0.125000 0.125000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.625000 0.125000 Ir\n",
"nsites": 6,
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"volume": 102.8472220741256,
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"formula_full": "Zr2 Ir4",
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{
"id": "mp-1227432",
"created_at": "2022-09-04T14:44:52.952380Z",
"structure_string": "Ce6 Mn1 Sb15\n1.0\n9.689727 7.811959 0.000000\n-9.689727 7.811959 0.000000\n0.000000 1.207960 4.173853\nCe Mn Sb\n6 1 15\ndirect\n0.324990 0.678700 0.920088 Ce\n0.678700 0.324990 0.920088 Ce\n0.270999 0.009049 0.784444 Ce\n0.725836 0.989863 0.068248 Ce\n0.989863 0.725836 0.068248 Ce\n0.009049 0.270999 0.784444 Ce\n0.277174 0.277174 0.648401 Mn\n0.162103 0.162103 0.261315 Sb\n0.843589 0.843589 0.589093 Sb\n0.479963 0.245573 0.558201 Sb\n0.535790 0.748927 0.279004 Sb\n0.748927 0.535790 0.279004 Sb\n0.245573 0.479963 0.558201 Sb\n0.400249 0.400249 0.023555 Sb\n0.596848 0.596848 0.823589 Sb\n0.512620 0.915166 0.708047 Sb\n0.488663 0.078450 0.138158 Sb\n0.078450 0.488663 0.138158 Sb\n0.915166 0.512620 0.708047 Sb\n0.196795 0.801453 0.424557 Sb\n0.801453 0.196795 0.424557 Sb\n0.992299 0.992299 0.964752 Sb\n",
"nsites": 22,
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"formula_full": "Ce6 Mn1 Sb15",
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{
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}