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{
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{
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{
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"structure_string": "Ba4 Ce6 Si6 O24 F2\n1.0\n4.970525 -8.609202 0.000000\n4.970525 8.609202 0.000000\n0.000000 0.000000 7.449739\nBa Ce Si O F\n4 6 6 24 2\ndirect\n0.333333 0.666667 0.505319 Ba\n0.333333 0.666667 0.001036 Ba\n0.666667 0.333333 0.005319 Ba\n0.666667 0.333333 0.501036 Ba\n0.251175 0.997117 0.253591 Ce\n0.002883 0.254058 0.253591 Ce\n0.254058 0.251175 0.753591 Ce\n0.745942 0.748825 0.253591 Ce\n0.997117 0.745942 0.753591 Ce\n0.748825 0.002883 0.753591 Ce\n0.018264 0.378809 0.753330 Si\n0.360545 0.981736 0.753330 Si\n0.378809 0.360545 0.253330 Si\n0.621191 0.639455 0.753330 Si\n0.639455 0.018264 0.253330 Si\n0.981736 0.621191 0.253330 Si\n0.242229 0.909955 0.928460 O\n0.241356 0.911516 0.578564 O\n0.171305 0.718476 0.253855 O\n0.085777 0.568315 0.752143 O\n0.088484 0.329839 0.578564 O\n0.090045 0.332275 0.928460 O\n0.482539 0.914223 0.752143 O\n0.547171 0.828695 0.253855 O\n0.281524 0.452829 0.253855 O\n0.431685 0.517461 0.752143 O\n0.332275 0.242229 0.428460 O\n0.329839 0.241356 0.078564 O\n0.670161 0.758644 0.578564 O\n0.667725 0.757771 0.928460 O\n0.568315 0.482539 0.252143 O\n0.718476 0.547171 0.753855 O\n0.452829 0.171305 0.753855 O\n0.517461 0.085777 0.252143 O\n0.911516 0.670161 0.078564 O\n0.909955 0.667725 0.428460 O\n0.914223 0.431685 0.252143 O\n0.828695 0.281524 0.753855 O\n0.757771 0.090045 0.428460 O\n0.758644 0.088484 0.078564 O\n0.000000 0.000000 0.761818 F\n0.000000 0.000000 0.261818 F\n",
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"volume": 637.5822436321765,
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"formula_full": "Ba4 Ce6 Si6 O24 F2",
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{
"id": "mp-1207255",
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"structure_string": "Tl2 Fe1 Se2\n1.0\n5.218094 0.000000 0.000000\n0.000000 5.218094 0.000000\n-2.609047 -2.609047 5.874149\nTl Fe Se\n2 1 2\ndirect\n0.250000 0.750000 0.500000 Tl\n0.750000 0.250000 0.500000 Tl\n0.000000 0.000000 0.000000 Fe\n0.397535 0.397535 0.795069 Se\n0.602465 0.602465 0.204931 Se\n",
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"formula_full": "Tl2 Fe1 Se2",
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{
"id": "mp-1214142",
"created_at": "2022-09-04T14:46:54.913211Z",
"structure_string": "Ca11 Si4 Cl1 O18\n1.0\n-5.283712 5.283712 4.459795\n5.283712 -5.283712 4.459795\n5.283712 5.283712 -4.459795\nCa Si Cl O\n11 4 1 18\ndirect\n0.293224 0.549808 0.256584 Ca\n0.293224 0.036640 0.743416 Ca\n0.963360 0.706776 0.256584 Ca\n0.706776 0.963360 0.256584 Ca\n0.450192 0.706776 0.743416 Ca\n0.706776 0.450192 0.743416 Ca\n0.036640 0.293224 0.743416 Ca\n0.549808 0.293224 0.256584 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.788713 0.788713 0.577427 Si\n0.211287 0.211287 0.422573 Si\n0.788713 0.211287 0.000000 Si\n0.211287 0.788713 0.000000 Si\n0.500000 0.500000 0.000000 Cl\n0.183000 0.364992 0.547992 O\n0.817000 0.635008 0.452008 O\n0.364992 0.817000 0.181992 O\n0.817000 0.364992 0.181992 O\n0.635008 0.183000 0.818008 O\n0.183000 0.635008 0.818008 O\n0.635008 0.817000 0.452008 O\n0.364992 0.183000 0.547992 O\n0.291733 0.291733 0.286267 O\n0.005466 0.005466 0.713733 O\n0.994534 0.708267 0.000000 O\n0.708267 0.994534 0.000000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.708267 0.708267 0.713733 O\n0.994534 0.994534 0.286267 O\n0.005466 0.291733 0.000000 O\n0.291733 0.005466 0.000000 O\n",
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{
"id": "mp-1223877",
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"structure_string": "K4 H2 S4 N2 O12\n1.0\n7.320329 0.000000 0.000000\n0.000000 7.392472 0.000000\n0.000000 0.104508 12.634159\nK H S N O\n4 2 4 2 12\ndirect\n0.664214 0.873343 0.357836 K\n0.669192 0.634598 0.645966 K\n0.330808 0.134598 0.645966 K\n0.335786 0.373343 0.357836 K\n0.972302 0.672847 0.474443 H\n0.027698 0.172847 0.474443 H\n0.181240 0.856169 0.396446 S\n0.188007 0.639455 0.603466 S\n0.811993 0.139455 0.603466 S\n0.818760 0.356169 0.396446 S\n0.082574 0.747291 0.499986 N\n0.917426 0.247291 0.499986 N\n0.267012 0.020073 0.441116 O\n0.289240 0.482252 0.562023 O\n0.710760 0.982252 0.562023 O\n0.732988 0.520073 0.441116 O\n0.319587 0.738279 0.348159 O\n0.313887 0.772591 0.648196 O\n0.686113 0.272591 0.648196 O\n0.680413 0.238279 0.348159 O\n0.024690 0.896399 0.329528 O\n0.033343 0.590704 0.669835 O\n0.966657 0.090704 0.669835 O\n0.975310 0.396399 0.329528 O\n",
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{
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"structure_string": "Ho2 H2 O4\n1.0\n3.646518 0.000000 0.000000\n0.000000 4.303628 0.000000\n0.000000 2.061104 5.650338\nHo H O\n2 2 4\ndirect\n0.750000 0.662804 0.689101 Ho\n0.250000 0.337196 0.310899 Ho\n0.750000 0.013005 0.095733 H\n0.250000 0.986995 0.904267 H\n0.750000 0.233636 0.548792 O\n0.250000 0.766364 0.451208 O\n0.750000 0.249971 0.067564 O\n0.250000 0.750029 0.932436 O\n",
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{
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"structure_string": "Pd2 Pb4 F12\n1.0\n3.001791 -8.510091 0.000000\n3.001791 8.510091 0.000000\n0.000000 0.000000 5.998706\nPd Pb F\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.162006 0.837994 0.500000 Pb\n0.837994 0.162006 0.500000 Pb\n0.337994 0.662006 0.000000 Pb\n0.662006 0.337994 0.000000 Pb\n0.506832 0.006832 0.750000 F\n0.493168 0.993168 0.250000 F\n0.993168 0.493168 0.250000 F\n0.006832 0.506832 0.750000 F\n0.580952 0.749885 0.666225 F\n0.419048 0.250115 0.333775 F\n0.919048 0.750115 0.166225 F\n0.249885 0.080952 0.833775 F\n0.080952 0.249885 0.833775 F\n0.750115 0.919048 0.166225 F\n0.250115 0.419048 0.333775 F\n0.749885 0.580952 0.666225 F\n",
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{
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"structure_string": "Li2 In2 O4\n1.0\n-2.192010 2.192010 4.745201\n2.192010 -2.192010 4.745201\n2.192010 2.192010 -4.745201\nLi In O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 In\n0.500000 0.500000 0.000000 In\n0.267698 0.267698 0.000000 O\n0.017698 0.517698 0.500000 O\n0.732302 0.732302 0.000000 O\n0.482302 0.982302 0.500000 O\n",
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{
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"created_at": "2022-09-04T14:46:54.927834Z",
"structure_string": "Cs16 Mn8 Si40 O96\n1.0\n-13.902242 -0.000000 0.000000\n0.000000 0.000000 -14.012652\n0.000000 -14.014982 0.000000\nCs Mn Si O\n16 8 40 96\ndirect\n0.373397 0.649251 0.864112 Cs\n0.873397 0.350749 0.635888 Cs\n0.626603 0.850749 0.364112 Cs\n0.126603 0.149251 0.135888 Cs\n0.626603 0.350749 0.135888 Cs\n0.126603 0.649251 0.364112 Cs\n0.373397 0.149251 0.635888 Cs\n0.873397 0.850749 0.864112 Cs\n0.122913 0.888020 0.609652 Cs\n0.622913 0.111980 0.890348 Cs\n0.877087 0.611980 0.109652 Cs\n0.377087 0.388020 0.390348 Cs\n0.877087 0.111980 0.390348 Cs\n0.377087 0.888020 0.109652 Cs\n0.122913 0.388020 0.890348 Cs\n0.622913 0.611980 0.609652 Cs\n0.121361 0.433418 0.164086 Mn\n0.621361 0.566582 0.335914 Mn\n0.878639 0.066582 0.664086 Mn\n0.378639 0.933418 0.835914 Mn\n0.878639 0.566582 0.835914 Mn\n0.378639 0.433418 0.664086 Mn\n0.121361 0.933418 0.335914 Mn\n0.621361 0.066582 0.164086 Mn\n0.372174 0.099846 0.332331 Si\n0.872174 0.900154 0.167669 Si\n0.627826 0.400154 0.832331 Si\n0.127826 0.599846 0.667669 Si\n0.627826 0.900154 0.667669 Si\n0.127826 0.099846 0.832331 Si\n0.372174 0.599846 0.167669 Si\n0.872174 0.400154 0.332331 Si\n0.912244 0.136026 0.886876 Si\n0.412244 0.863974 0.613124 Si\n0.087756 0.363974 0.386876 Si\n0.587756 0.636026 0.113124 Si\n0.087756 0.863974 0.113124 Si\n0.587756 0.136026 0.386876 Si\n0.912244 0.636026 0.613124 Si\n0.412244 0.363974 0.886876 Si\n0.847302 0.608194 0.403403 Si\n0.347302 0.391806 0.096597 Si\n0.152698 0.891806 0.903403 Si\n0.652698 0.108194 0.596597 Si\n0.152698 0.391806 0.596597 Si\n0.652698 0.608194 0.903403 Si\n0.847302 0.108194 0.096597 Si\n0.347302 0.891806 0.403403 Si\n0.594976 0.318346 0.628755 Si\n0.094976 0.681654 0.871245 Si\n0.405024 0.181654 0.128755 Si\n0.905024 0.818346 0.371245 Si\n0.405024 0.681654 0.371245 Si\n0.905024 0.318346 0.128755 Si\n0.594976 0.818346 0.871245 Si\n0.094976 0.181654 0.628755 Si\n0.668206 0.849142 0.078622 Si\n0.168206 0.150858 0.421378 Si\n0.331794 0.650858 0.578622 Si\n0.831794 0.349142 0.921378 Si\n0.331794 0.150858 0.921378 Si\n0.831794 0.849142 0.578622 Si\n0.668206 0.349142 0.421378 Si\n0.168206 0.650858 0.078622 Si\n0.030146 0.652420 0.628999 O\n0.530146 0.347580 0.871001 O\n0.969854 0.847580 0.128999 O\n0.469854 0.152420 0.371001 O\n0.969854 0.347580 0.371001 O\n0.469854 0.652420 0.128999 O\n0.030146 0.152420 0.871001 O\n0.530146 0.847580 0.628999 O\n0.403114 0.909879 0.505461 O\n0.903114 0.090121 0.994539 O\n0.596886 0.590121 0.005461 O\n0.096887 0.409879 0.494539 O\n0.596886 0.090121 0.494539 O\n0.096887 0.909879 0.005461 O\n0.403114 0.409879 0.994539 O\n0.903114 0.590121 0.505461 O\n0.119018 0.983231 0.834757 O\n0.619018 0.016769 0.665243 O\n0.880982 0.516769 0.334757 O\n0.380982 0.483231 0.165243 O\n0.880982 0.016769 0.165243 O\n0.380982 0.983231 0.334757 O\n0.119018 0.483231 0.665243 O\n0.619018 0.516769 0.834757 O\n0.766209 0.120307 0.586281 O\n0.266209 0.879693 0.913719 O\n0.233791 0.379693 0.086281 O\n0.733791 0.620307 0.413719 O\n0.233791 0.879693 0.413719 O\n0.733791 0.120307 0.086281 O\n0.766209 0.620307 0.913719 O\n0.266209 0.379693 0.586281 O\n0.850849 0.869020 0.278307 O\n0.350849 0.130980 0.221693 O\n0.149151 0.630980 0.778307 O\n0.649151 0.369020 0.721693 O\n0.149151 0.130980 0.721693 O\n0.649151 0.869020 0.778307 O\n0.850849 0.369020 0.221693 O\n0.350849 0.630980 0.278307 O\n0.137894 0.258145 0.385725 O\n0.637894 0.741855 0.114275 O\n0.862106 0.241855 0.885725 O\n0.362106 0.758145 0.614275 O\n0.862106 0.741855 0.614275 O\n0.362106 0.258145 0.885725 O\n0.137894 0.758145 0.114275 O\n0.637894 0.241855 0.385725 O\n0.512878 0.148905 0.111061 O\n0.012878 0.851095 0.388939 O\n0.487122 0.351095 0.611062 O\n0.987122 0.648905 0.888938 O\n0.487122 0.851095 0.888938 O\n0.987122 0.148905 0.611062 O\n0.512878 0.648905 0.388939 O\n0.012878 0.351095 0.111061 O\n0.833884 0.350047 0.039730 O\n0.333884 0.649953 0.460270 O\n0.166116 0.149953 0.539730 O\n0.666116 0.850047 0.960270 O\n0.166116 0.649953 0.960270 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O\n0.601451 0.201697 0.648316 O\n0.101451 0.798303 0.851684 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
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"Mn",
"Si",
"O"
],
"chemical_system": "Cs-Mn-O-Si",
"density": 3.178096568751881,
"density_atomic": 0.058603325026929394,
"volume": 2730.2205109774372,
"volume_molar": 10.27610763934078,
"formula_full": "Cs16 Mn8 Si40 O96",
"formula_reduced": "Cs2MnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1263.55478547,
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"energy_uncorrected": -1184.25878547,
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"total_magnetization": 40.0000039,
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"updated_at": "2021-11-28T01:37:45.269000Z",
"spacegroup": 61
},
{
"id": "mp-1028622",
"created_at": "2022-09-04T14:46:54.929578Z",
"structure_string": "Te4 Mo1 W3 S4\n1.0\n1.680455 -2.910633 0.000000\n1.680455 2.910633 0.000000\n0.000000 0.000000 38.342429\nTe Mo W S\n4 1 3 4\ndirect\n0.333333 0.666667 0.707124 Te\n0.666667 0.333333 0.044367 Te\n0.666667 0.333333 0.143501 Te\n0.333333 0.666667 0.607972 Te\n0.666667 0.333333 0.281791 Mo\n0.333333 0.666667 0.093908 W\n0.333333 0.666667 0.469644 W\n0.666667 0.333333 0.657572 W\n0.333333 0.666667 0.321232 S\n0.666667 0.333333 0.430059 S\n0.666667 0.333333 0.509227 S\n0.333333 0.666667 0.242352 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Te-W",
"density": 5.6938580446693505,
"density_atomic": 0.03199317135972397,
"volume": 375.08004020841577,
"volume_molar": 18.823206653346162,
"formula_full": "Te4 Mo1 W3 S4",
"formula_reduced": "Te4MoW3S4",
"formula_anonymous": "AB3C4D4",
"energy": -87.10099962,
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"updated_at": "2021-11-28T01:37:41.239000Z",
"spacegroup": 156
},
{
"id": "mp-643246",
"created_at": "2022-09-04T14:46:54.933106Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.627613 0.000000 0.000000\n0.000000 6.627613 0.000000\n0.000000 0.000000 6.627613\nYb Mg Ni H\n4 4 4 16\ndirect\n0.165834 0.665834 0.834166 Yb\n0.665834 0.834166 0.165834 Yb\n0.834166 0.165834 0.665834 Yb\n0.334166 0.334166 0.334166 Yb\n0.841392 0.341392 0.158608 Mg\n0.341392 0.158608 0.841392 Mg\n0.158608 0.841392 0.341392 Mg\n0.658608 0.658608 0.658608 Mg\n0.453963 0.953963 0.546037 Ni\n0.953963 0.546037 0.453963 Ni\n0.546037 0.453963 0.953963 Ni\n0.046037 0.046037 0.046037 Ni\n0.591281 0.091281 0.408719 H\n0.091281 0.408719 0.591281 H\n0.408719 0.591281 0.091281 H\n0.908719 0.908719 0.908719 H\n0.264559 0.947233 0.063419 H\n0.936581 0.764559 0.552767 H\n0.447233 0.436581 0.735441 H\n0.764559 0.552767 0.936581 H\n0.436581 0.735441 0.447233 H\n0.947233 0.063419 0.264559 H\n0.735441 0.447233 0.436581 H\n0.063419 0.264559 0.947233 H\n0.552767 0.936581 0.764559 H\n0.235441 0.052767 0.563419 H\n0.563419 0.235441 0.052767 H\n0.052767 0.563419 0.235441 H\n",
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"elements": [
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],
"chemical_system": "H-Mg-Ni-Yb",
"density": 5.933735592608315,
"density_atomic": 0.09618040642786807,
"volume": 291.1195849541249,
"volume_molar": 6.261296852094707,
"formula_full": "Yb4 Mg4 Ni4 H16",
"formula_reduced": "YbMgNiH4",
"formula_anonymous": "ABCD4",
"energy": -105.06806825,
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"total_magnetization": 0.0008641,
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"updated_at": "2021-11-28T01:37:48.507000Z",
"spacegroup": 198
}
]
}