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{
"id": "mp-27748",
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{
"id": "mp-655001",
"created_at": "2022-09-04T14:41:16.994900Z",
"structure_string": "Li6 B2 H12\n1.0\n-5.170580 0.000000 0.000000\n0.523539 5.644694 0.000000\n-0.038336 -0.599437 -5.999774\nLi B H\n6 2 12\ndirect\n0.597694 0.963313 0.777750 Li\n0.616252 0.529207 0.234493 Li\n0.043175 0.710778 0.538913 Li\n0.971064 0.213946 0.485230 Li\n0.263772 0.478073 0.871534 Li\n0.557007 0.997923 0.289789 Li\n0.442188 0.341948 0.529165 B\n0.008622 0.127258 0.995091 B\n0.482219 0.730285 0.040995 H\n0.528925 0.332316 0.721122 H\n0.154799 0.004685 0.881565 H\n0.320205 0.135753 0.492073 H\n0.897260 0.249965 0.875419 H\n0.814076 0.570796 0.763259 H\n0.036154 0.693983 0.202734 H\n0.887437 0.669765 0.839844 H\n0.843650 0.992462 0.076614 H\n0.131113 0.253635 0.144012 H\n0.109787 0.594279 0.242132 H\n0.794602 0.909632 0.498267 H\n",
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{
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{
"id": "mp-1097357",
"created_at": "2022-09-04T14:45:02.155657Z",
"structure_string": "Y2 Cu1 Pt1\n1.0\n-5.230039 5.864025 8.251187\n5.230039 -5.864025 8.251187\n5.230039 5.864025 -8.251187\nY Cu Pt\n2 1 1\ndirect\n0.000000 0.261899 0.261899 Y\n0.000000 0.738101 0.738101 Y\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pt\n",
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{
"id": "mp-1096129",
"created_at": "2022-09-04T14:45:01.535295Z",
"structure_string": "La2 Hg1 Ru1\n1.0\n-5.811984 6.408744 8.997233\n5.811984 -6.408744 8.997233\n5.811984 6.408744 -8.997233\nLa Hg Ru\n2 1 1\ndirect\n0.000000 0.200524 0.200524 La\n0.000000 0.799476 0.799476 La\n0.000000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Ru\n",
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{
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"structure_string": "Be1 Ga1 Pd2\n1.0\n-4.489899 5.151816 7.283789\n4.489899 -5.151816 7.283789\n4.489899 5.151816 -7.283789\nBe Ga Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Ga\n0.000000 0.234079 0.234079 Pd\n0.000000 0.765921 0.765921 Pd\n",
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{
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"structure_string": "H8 C2 S2 N4\n1.0\n5.497606 0.000000 0.000000\n0.000000 7.504703 0.000000\n0.000000 0.000000 8.528820\nH C S N\n8 2 2 4\ndirect\n0.253048 0.636961 0.130806 H\n0.253048 0.636961 0.869194 H\n0.746952 0.136961 0.869194 H\n0.746952 0.136961 0.130806 H\n0.993138 0.576912 0.237639 H\n0.993138 0.576912 0.762361 H\n0.006862 0.076912 0.762361 H\n0.006862 0.076912 0.237639 H\n0.948685 0.572565 0.000000 C\n0.051315 0.072565 0.000000 C\n0.654738 0.505556 0.000000 S\n0.345262 0.005556 0.000000 S\n0.074724 0.600166 0.133602 N\n0.074724 0.600166 0.866398 N\n0.925276 0.100166 0.866398 N\n0.925276 0.100166 0.133602 N\n",
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{
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{
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{
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{
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"structure_string": "Li4 Be4 H12\n1.0\n4.699526 0.000000 0.000000\n-1.791213 5.912505 0.000000\n-1.156024 -1.136530 6.306945\nLi Be H\n4 4 12\ndirect\n0.770759 0.332063 0.186668 Li\n0.579390 0.315084 0.663460 Li\n0.420610 0.684916 0.336540 Li\n0.229241 0.667937 0.813332 Li\n0.087739 0.208116 0.871553 Be\n0.237465 0.191022 0.259355 Be\n0.912261 0.791884 0.128447 Be\n0.762535 0.808978 0.740645 Be\n0.833449 0.611470 0.661216 H\n0.735984 0.626932 0.228865 H\n0.175868 0.739727 0.093588 H\n0.480798 0.814302 0.622102 H\n0.693185 0.804156 0.946518 H\n0.166551 0.388530 0.338784 H\n0.519202 0.185698 0.377898 H\n0.027675 0.993397 0.729058 H\n0.264016 0.373068 0.771135 H\n0.972325 0.006603 0.270942 H\n0.306815 0.195844 0.053482 H\n0.824132 0.260273 0.906412 H\n",
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{
"id": "mp-1097105",
"created_at": "2022-09-04T14:42:26.363686Z",
"structure_string": "V2 Cr1 W1\n1.0\n-5.032992 5.201970 7.444466\n5.032992 -5.201970 7.444466\n5.032992 5.201970 -7.444466\nV Cr W\n2 1 1\ndirect\n0.000000 0.282952 0.282952 V\n0.000000 0.717048 0.717048 V\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Cr",
"W"
],
"chemical_system": "Cr-V-W",
"density": 0.7193116517266313,
"density_atomic": 0.0051306497245821705,
"volume": 779.6283540532971,
"volume_molar": 117.3757922149018,
"formula_full": "V2 Cr1 W1",
"formula_reduced": "V2CrW",
"formula_anonymous": "ABC2",
"energy": -24.1444215,
"energy_per_atom": -6.036105375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.1444215,
"band_gap": 0.2412,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0851661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.498000Z",
"spacegroup": 71
}
]
}