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{
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{
"id": "mp-983062",
"created_at": "2022-09-04T14:46:14.252810Z",
"structure_string": "K3 Cd1\n1.0\n0.000000 4.685085 4.685085\n4.685085 0.000000 4.685085\n4.685085 4.685085 0.000000\nK Cd\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "V6 H8 N2 O16\n1.0\n8.582155 0.000000 0.000000\n0.000000 5.098553 0.000000\n0.000000 0.902004 8.002293\nV H N O\n6 8 2 16\ndirect\n0.250000 0.422998 0.426653 V\n0.750000 0.577002 0.573347 V\n0.054996 0.937892 0.320387 V\n0.554996 0.062108 0.679613 V\n0.945004 0.062108 0.679613 V\n0.445004 0.937892 0.320387 V\n0.346441 0.544674 0.873736 H\n0.846441 0.455326 0.126264 H\n0.653559 0.455326 0.126264 H\n0.153559 0.544674 0.873736 H\n0.750000 0.499743 0.943257 H\n0.250000 0.500257 0.056743 H\n0.750000 0.742679 0.068763 H\n0.250000 0.257321 0.931237 H\n0.250000 0.458765 0.934223 N\n0.750000 0.541235 0.065777 N\n0.563131 0.064402 0.173775 O\n0.250000 0.610099 0.577591 O\n0.063131 0.935598 0.826225 O\n0.899045 0.389934 0.723042 O\n0.600955 0.389934 0.723042 O\n0.100955 0.610066 0.276958 O\n0.750000 0.389901 0.422409 O\n0.087938 0.179333 0.494882 O\n0.412062 0.179333 0.494882 O\n0.912062 0.820667 0.505118 O\n0.250000 0.079286 0.249281 O\n0.750000 0.920714 0.750719 O\n0.436869 0.935598 0.826225 O\n0.936869 0.064402 0.173775 O\n0.399045 0.610066 0.276958 O\n0.587938 0.820667 0.505118 O\n",
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"formula_full": "V6 H8 N2 O16",
"formula_reduced": "V3H4NO8",
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"energy": -234.14096809,
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"updated_at": "2021-11-28T01:37:30.440000Z",
"spacegroup": 11
},
{
"id": "mp-1019719",
"created_at": "2022-09-04T14:46:14.292608Z",
"structure_string": "Cs8 Si16 B8 O48\n1.0\n-6.593376 6.593376 6.540656\n6.593376 -6.593376 6.540656\n6.593376 6.593376 -6.540656\nCs Si B O\n8 16 8 48\ndirect\n0.373473 0.373473 0.246945 Cs\n0.626527 0.873473 0.000000 Cs\n0.123473 0.623473 0.746945 Cs\n0.376527 0.123473 0.500000 Cs\n0.876527 0.376527 0.253055 Cs\n0.623473 0.876527 0.500000 Cs\n0.126527 0.126527 0.753055 Cs\n0.873473 0.626527 0.000000 Cs\n0.905111 0.130185 0.957408 Si\n0.672777 0.630185 0.225074 Si\n0.880185 0.155111 0.457408 Si\n0.197703 0.655111 0.274926 Si\n0.344889 0.619815 0.542592 Si\n0.577223 0.119815 0.274926 Si\n0.369815 0.594889 0.042592 Si\n0.052297 0.094889 0.225074 Si\n0.405111 0.447703 0.774926 Si\n0.172777 0.947702 0.042592 Si\n0.380185 0.922777 0.725074 Si\n0.697702 0.422777 0.542592 Si\n0.844889 0.302297 0.725074 Si\n0.077223 0.802297 0.457408 Si\n0.869815 0.827223 0.774926 Si\n0.552297 0.327223 0.957408 Si\n0.585611 0.585611 0.671223 B\n0.414389 0.085611 0.000000 B\n0.335611 0.835611 0.171223 B\n0.164389 0.335611 0.500000 B\n0.664389 0.164389 0.828777 B\n0.835611 0.664389 0.500000 B\n0.914389 0.914389 0.328777 B\n0.085611 0.414389 0.000000 B\n0.234667 0.466673 0.024856 O\n0.941817 0.966673 0.232006 O\n0.216673 0.484667 0.524856 O\n0.459811 0.984667 0.267994 O\n0.015333 0.283327 0.475144 O\n0.308183 0.783327 0.267994 O\n0.033327 0.265333 0.975144 O\n0.790189 0.765333 0.232006 O\n0.734667 0.709811 0.767994 O\n0.441817 0.209811 0.975144 O\n0.716673 0.191817 0.732006 O\n0.959811 0.691817 0.475144 O\n0.515333 0.040189 0.732006 O\n0.808183 0.540189 0.524856 O\n0.533327 0.558183 0.767994 O\n0.290189 0.058183 0.024856 O\n0.952505 0.121861 0.106368 O\n0.515493 0.621861 0.169356 O\n0.871861 0.202505 0.606368 O\n0.096137 0.702505 0.330644 O\n0.297495 0.628139 0.393632 O\n0.734507 0.128139 0.330644 O\n0.378139 0.547495 0.893632 O\n0.153863 0.047495 0.169356 O\n0.452505 0.346137 0.830644 O\n0.015493 0.846137 0.893632 O\n0.371861 0.765493 0.669356 O\n0.596137 0.265493 0.393632 O\n0.797495 0.403863 0.669356 O\n0.234507 0.903863 0.606368 O\n0.878139 0.984507 0.830644 O\n0.653863 0.484507 0.106368 O\n0.082878 0.504961 0.125473 O\n0.879488 0.004961 0.422082 O\n0.254961 0.332878 0.625473 O\n0.207405 0.832878 0.077918 O\n0.167122 0.245039 0.374527 O\n0.370512 0.745039 0.077918 O\n0.995039 0.417122 0.874527 O\n0.042595 0.917122 0.422082 O\n0.582878 0.457405 0.577918 O\n0.379488 0.957405 0.874527 O\n0.754961 0.129488 0.922082 O\n0.707405 0.629488 0.374527 O\n0.667122 0.292595 0.922082 O\n0.870512 0.792595 0.625473 O\n0.495039 0.620512 0.577918 O\n0.542595 0.120512 0.125473 O\n",
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"elements": [
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"B",
"O"
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"chemical_system": "B-Cs-O-Si",
"density": 3.4559174704891134,
"density_atomic": 0.07033848361706008,
"volume": 1137.3574732651273,
"volume_molar": 8.561658498050667,
"formula_full": "Cs8 Si16 B8 O48",
"formula_reduced": "CsSi2BO6",
"formula_anonymous": "ABC2D6",
"energy": -629.20725809,
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"updated_at": "2021-11-28T01:37:26.691000Z",
"spacegroup": 142
},
{
"id": "mp-770688",
"created_at": "2022-09-04T14:46:14.292897Z",
"structure_string": "Li8 Cr2 O10\n1.0\n2.915259 4.377811 0.000000\n-2.915259 4.377811 0.000000\n0.000000 1.073346 7.842986\nLi Cr O\n8 2 10\ndirect\n0.637095 0.965039 0.647982 Li\n0.965039 0.637095 0.147982 Li\n0.780001 0.433595 0.555514 Li\n0.433595 0.780001 0.055514 Li\n0.566405 0.219999 0.944486 Li\n0.219999 0.566405 0.444486 Li\n0.034961 0.362905 0.852018 Li\n0.362905 0.034961 0.352018 Li\n0.171347 0.828653 0.750000 Cr\n0.828653 0.171347 0.250000 Cr\n0.989238 0.646748 0.659418 O\n0.646748 0.989238 0.159418 O\n0.409588 0.767747 0.572473 O\n0.767747 0.409588 0.072473 O\n0.871322 0.128678 0.750000 O\n0.128678 0.871322 0.250000 O\n0.232253 0.590412 0.927527 O\n0.590412 0.232253 0.427527 O\n0.353252 0.010762 0.840582 O\n0.010762 0.353252 0.340582 O\n",
"nsites": 20,
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"elements": [
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"density_atomic": 0.09990435201104815,
"volume": 200.1914791238349,
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"formula_full": "Li8 Cr2 O10",
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"formula_anonymous": "AB4C5",
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"updated_at": "2021-11-28T01:37:27.752000Z",
"spacegroup": 15
},
{
"id": "mp-434",
"created_at": "2022-09-04T14:46:14.337400Z",
"structure_string": "Sr2 Au4\n1.0\n-2.420105 3.820429 4.159766\n2.420105 -3.820429 4.159766\n2.420105 3.820429 -4.159766\nSr Au\n2 4\ndirect\n0.715786 0.465786 0.250000 Sr\n0.284214 0.534214 0.750000 Sr\n0.295105 0.835482 0.459623 Au\n0.704895 0.164518 0.540377 Au\n0.875859 0.835482 0.040377 Au\n0.124141 0.164518 0.959623 Au\n",
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"elements": [
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"density": 10.395564472295773,
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"volume": 153.84211226314056,
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"formula_full": "Sr2 Au4",
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"updated_at": "2021-11-28T01:37:27.917000Z",
"spacegroup": 74
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{
"id": "mp-28077",
"created_at": "2022-09-04T14:46:14.339346Z",
"structure_string": "Pb4 Br8\n1.0\n4.753942 0.000000 0.000000\n0.000000 8.236714 0.000000\n0.000000 0.000000 10.157509\nPb Br\n4 8\ndirect\n0.250000 0.731629 0.928133 Pb\n0.750000 0.268371 0.071867 Pb\n0.250000 0.231629 0.571867 Pb\n0.750000 0.768371 0.428133 Pb\n0.250000 0.506717 0.153309 Br\n0.750000 0.493283 0.846691 Br\n0.250000 0.006717 0.346691 Br\n0.750000 0.993283 0.653309 Br\n0.750000 0.359341 0.412714 Br\n0.250000 0.640659 0.587286 Br\n0.750000 0.859341 0.087286 Br\n0.250000 0.140659 0.912714 Br\n",
"nsites": 12,
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"chemical_system": "Br-Pb",
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"volume": 397.73616422631324,
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"formula_full": "Pb4 Br8",
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{
"id": "mp-574571",
"created_at": "2022-09-04T14:46:14.292506Z",
"structure_string": "Rb12 Y4 Cl24\n1.0\n4.011005 13.090610 0.000000\n-4.011005 13.090610 0.000000\n0.000000 2.159059 12.893263\nRb Y Cl\n12 4 24\ndirect\n0.205737 0.694874 0.933373 Rb\n0.351007 0.975261 0.194794 Rb\n0.838199 0.468691 0.353507 Rb\n0.694874 0.205737 0.433373 Rb\n0.531309 0.161801 0.146493 Rb\n0.468691 0.838199 0.853507 Rb\n0.794263 0.305126 0.066627 Rb\n0.305126 0.794263 0.566627 Rb\n0.975261 0.351007 0.694794 Rb\n0.648993 0.024739 0.805206 Rb\n0.024739 0.648993 0.305206 Rb\n0.161801 0.531309 0.646493 Rb\n0.208497 0.791503 0.250000 Y\n0.791503 0.208497 0.750000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.615077 0.725290 0.577336 Cl\n0.374629 0.505241 0.180587 Cl\n0.150524 0.209222 0.965804 Cl\n0.505241 0.374629 0.680587 Cl\n0.137183 0.364337 0.186570 Cl\n0.849476 0.790778 0.034196 Cl\n0.790778 0.849476 0.534196 Cl\n0.625371 0.494759 0.819413 Cl\n0.901266 0.976905 0.204081 Cl\n0.023095 0.098734 0.295919 Cl\n0.725290 0.615077 0.077336 Cl\n0.635663 0.862817 0.313430 Cl\n0.384923 0.274710 0.422664 Cl\n0.209222 0.150524 0.465804 Cl\n0.494759 0.625371 0.319413 Cl\n0.275936 0.836062 0.063299 Cl\n0.836062 0.275936 0.563299 Cl\n0.163938 0.724064 0.436701 Cl\n0.862817 0.635663 0.813430 Cl\n0.976905 0.901266 0.704081 Cl\n0.098734 0.023095 0.795919 Cl\n0.724064 0.163938 0.936701 Cl\n0.274710 0.384923 0.922664 Cl\n0.364337 0.137183 0.686570 Cl\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Cl-Rb-Y",
"density": 2.737528006847311,
"density_atomic": 0.02954296407097303,
"volume": 1353.960283196545,
"volume_molar": 20.384348522147643,
"formula_full": "Rb12 Y4 Cl24",
"formula_reduced": "Rb3YCl6",
"formula_anonymous": "AB3C6",
"energy": -182.16576215,
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"total_magnetization": 2.84e-05,
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"updated_at": "2021-11-28T01:37:30.001000Z",
"spacegroup": 15
},
{
"id": "mp-1186481",
"created_at": "2022-09-04T14:46:14.293910Z",
"structure_string": "Pm2 Ni1 Pd1\n1.0\n0.000000 3.549647 3.549647\n3.549647 0.000000 3.549647\n3.549647 3.549647 0.000000\nPm Ni Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pm\n0.750000 0.750000 0.750000 Pm\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ni-Pd-Pm",
"density": 8.448570377027327,
"density_atomic": 0.04471718920937713,
"volume": 89.45106055908374,
"volume_molar": 13.467171945452165,
"formula_full": "Pm2 Ni1 Pd1",
"formula_reduced": "Pm2NiPd",
"formula_anonymous": "ABC2",
"energy": -22.46956235,
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"spacegroup": 225
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{
"id": "mp-976280",
"created_at": "2022-09-04T14:46:14.498337Z",
"structure_string": "Li2 Br2\n1.0\n2.094088 -3.627067 0.000000\n2.094088 3.627067 0.000000\n0.000000 0.000000 6.808261\nLi Br\n2 2\ndirect\n0.666667 0.333333 0.875497 Li\n0.333333 0.666667 0.375497 Li\n0.666667 0.333333 0.499501 Br\n0.333333 0.666667 0.999501 Br\n",
"nsites": 4,
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"elements": [
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"density": 2.7887347886024574,
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"volume": 103.42289688374845,
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"formula_full": "Li2 Br2",
"formula_reduced": "LiBr",
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"energy": -14.43531694,
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"spacegroup": 186
},
{
"id": "mp-1192196",
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