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{
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{
"id": "mp-961656",
"created_at": "2022-09-04T14:47:55.044484Z",
"structure_string": "V1 Fe1 Te1\n1.0\n0.000000 2.916506 2.916506\n2.916506 0.000000 2.916506\n2.916506 2.916506 0.000000\nV Fe Te\n1 1 1\ndirect\n0.250000 0.250000 0.250000 V\n0.000000 0.000000 0.000000 Fe\n0.750000 0.750000 0.750000 Te\n",
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{
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"structure_string": "Nd3 Dy3\n1.0\n17.741908 -1.816812 0.000000\n17.741908 1.816812 0.000000\n17.555862 0.000000 3.141307\nNd Dy\n3 3\ndirect\n0.112171 0.112171 0.112171 Nd\n0.888921 0.888921 0.888921 Nd\n0.387807 0.387807 0.387807 Nd\n0.998943 0.998943 0.998943 Dy\n0.500183 0.500183 0.500183 Dy\n0.611974 0.611974 0.611974 Dy\n",
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},
{
"id": "mp-1035164",
"created_at": "2022-09-04T14:47:55.053306Z",
"structure_string": "Li1 Mg14 Sb1 O16\n1.0\n8.635236 0.000000 0.000000\n0.000000 8.633921 0.000000\n0.000000 0.000000 4.328656\nLi Mg Sb O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.231017 0.500000 Mg\n0.000000 0.768983 0.500000 Mg\n0.500000 0.246636 0.500000 Mg\n0.500000 0.753364 0.500000 Mg\n0.244994 0.000000 0.500000 Mg\n0.261228 0.500000 0.500000 Mg\n0.755006 0.000000 0.500000 Mg\n0.738772 0.500000 0.500000 Mg\n0.252569 0.238814 0.000000 Mg\n0.252569 0.761186 -0.000000 Mg\n0.747431 0.238814 0.000000 Mg\n0.747431 0.761186 -0.000000 Mg\n0.000000 0.500000 0.000000 Sb\n0.260127 0.000000 0.000000 O\n0.263580 0.500000 0.000000 O\n0.739873 0.000000 0.000000 O\n0.736420 0.500000 0.000000 O\n0.248549 0.252907 0.500000 O\n0.248549 0.747093 0.500000 O\n0.751451 0.252907 0.500000 O\n0.751451 0.747093 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.240621 0.000000 O\n0.000000 0.759379 0.000000 O\n0.500000 0.251019 -0.000000 O\n0.500000 0.748981 0.000000 O\n",
"nsites": 32,
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],
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"formula_full": "Li1 Mg14 Sb1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -198.4037116,
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"spacegroup": 47
},
{
"id": "mp-555808",
"created_at": "2022-09-04T14:47:55.055615Z",
"structure_string": "Zn8 B3 H3 O14\n1.0\n6.415643 -4.119383 0.000000\n6.415643 4.119383 0.000000\n3.770653 0.000000 6.626611\nZn B H O\n8 3 3 14\ndirect\n0.408226 0.408226 0.408226 Zn\n0.770657 0.517320 0.955745 Zn\n0.955745 0.770657 0.517320 Zn\n0.044255 0.482680 0.229343 Zn\n0.517320 0.955745 0.770657 Zn\n0.482680 0.229343 0.044255 Zn\n0.591774 0.591774 0.591774 Zn\n0.229343 0.044255 0.482680 Zn\n0.500000 0.798109 0.201891 B\n0.798109 0.201891 0.500000 B\n0.201891 0.500000 0.798109 B\n0.139720 0.000000 0.860281 H\n0.000000 0.860281 0.139720 H\n0.860281 0.139719 0.000000 H\n0.000000 0.743122 0.256878 O\n0.703501 0.703501 0.703501 O\n0.256878 0.000000 0.743122 O\n0.388582 0.457750 0.818541 O\n0.818541 0.388582 0.457750 O\n0.967689 0.032311 0.500000 O\n0.181459 0.542250 0.611418 O\n0.743122 0.256878 0.000000 O\n0.611418 0.181459 0.542250 O\n0.457750 0.818541 0.388582 O\n0.500000 0.967689 0.032311 O\n0.296499 0.296499 0.296499 O\n0.542250 0.611418 0.181459 O\n0.032311 0.500000 0.967689 O\n",
"nsites": 28,
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"elements": [
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"H",
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],
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"density": 3.7107519714287442,
"density_atomic": 0.07994000970911043,
"volume": 350.2626544816263,
"volume_molar": 7.533325029498567,
"formula_full": "Zn8 B3 H3 O14",
"formula_reduced": "Zn8B3H3O14",
"formula_anonymous": "A3B3C8D14",
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"updated_at": "2021-11-28T01:38:19.580000Z",
"spacegroup": 155
},
{
"id": "mp-1185059",
"created_at": "2022-09-04T14:47:55.060618Z",
"structure_string": "K3 Ru1\n1.0\n-2.953096 2.953096 4.433499\n2.953096 -2.953096 4.433499\n2.953096 2.953096 -4.433499\nK Ru\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Ru\n",
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"density": 2.3446077256740367,
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"volume": 154.6542064387166,
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"formula_full": "K3 Ru1",
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"updated_at": "2021-11-28T01:38:12.669000Z",
"spacegroup": 139
},
{
"id": "mp-1207214",
"created_at": "2022-09-04T14:47:55.994652Z",
"structure_string": "Sm1 Si3 Pt1\n1.0\n4.320298 0.000000 0.000000\n0.000000 4.320298 0.000000\n-2.160149 -2.160149 4.797563\nSm Si Pt\n1 3 1\ndirect\n0.576533 0.576533 0.153067 Sm\n0.340379 0.840379 0.680758 Si\n0.840379 0.340379 0.680758 Si\n0.976065 0.976065 0.952130 Si\n0.224443 0.224443 0.448886 Pt\n",
"nsites": 5,
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"elements": [
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"Si",
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"chemical_system": "Pt-Si-Sm",
"density": 7.968321748746902,
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"volume": 89.54639253865015,
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"formula_full": "Sm1 Si3 Pt1",
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"formula_anonymous": "ABC3",
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},
{
"id": "mp-604702",
"created_at": "2022-09-04T14:47:55.062793Z",
"structure_string": "H20 Pt2 C2 N16 O4\n1.0\n5.120971 0.000000 0.000000\n0.746272 5.686147 0.000000\n1.907109 0.602060 14.640299\nH Pt C N O\n20 2 2 16 4\ndirect\n0.070805 0.500676 0.088739 H\n0.676947 0.944067 0.566989 H\n0.622934 0.735993 0.649807 H\n0.014990 0.191288 0.906466 H\n0.985010 0.808712 0.093534 H\n0.134105 0.094151 0.347300 H\n0.929195 0.499324 0.911261 H\n0.053460 0.617434 0.241999 H\n0.982275 0.058312 0.218039 H\n0.323053 0.055933 0.433011 H\n0.182161 0.553807 0.764610 H\n0.239444 0.642095 0.370468 H\n0.946540 0.382566 0.758001 H\n0.817839 0.446193 0.235390 H\n0.760556 0.357905 0.629532 H\n0.268773 0.376719 0.912877 H\n0.377066 0.264007 0.350193 H\n0.865895 0.905849 0.652700 H\n0.731227 0.623281 0.087123 H\n0.017725 0.941688 0.781961 H\n0.593737 0.856907 0.288189 Pt\n0.406263 0.143093 0.711811 Pt\n0.915650 0.639116 0.115071 C\n0.084350 0.360884 0.884929 C\n0.771064 0.756120 0.405898 N\n0.232819 0.448495 0.567569 N\n0.495355 0.092445 0.117749 N\n0.676068 0.904373 0.635651 N\n0.504645 0.907555 0.882251 N\n0.126394 0.387254 0.783985 N\n0.391723 0.963753 0.176321 N\n0.775564 0.358961 0.461988 N\n0.767181 0.551505 0.432431 N\n0.323932 0.095627 0.364349 N\n0.418798 0.787503 0.941769 N\n0.873606 0.612746 0.216015 N\n0.224436 0.641039 0.538012 N\n0.608277 0.036247 0.823679 N\n0.228936 0.243880 0.594102 N\n0.581202 0.212497 0.058231 N\n0.832917 0.118824 0.262430 O\n0.167083 0.881176 0.737570 O\n0.651065 0.402723 0.686567 O\n0.348935 0.597277 0.313433 O\n",
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"formula_full": "H20 Pt2 C2 N16 O4",
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}
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}