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{
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"structure_string": "Sr4 Al6 Mo1 O16\n1.0\n-4.755067 4.755067 4.845394\n4.755067 -4.755067 4.845394\n4.755067 4.755067 -4.845394\nSr Al Mo O\n4 6 1 16\ndirect\n0.491370 0.991370 0.982740 Sr\n0.008630 0.991370 0.500000 Sr\n0.008630 0.508630 0.017260 Sr\n0.491370 0.508630 0.500000 Sr\n0.503590 0.251937 0.748348 Al\n0.750000 0.250000 0.500000 Al\n0.244758 0.496410 0.748348 Al\n0.250000 0.750000 0.500000 Al\n0.503590 0.755242 0.251652 Al\n0.748063 0.496410 0.251652 Al\n0.000000 0.000000 0.000000 Mo\n0.664391 0.001071 0.336681 O\n0.306574 0.652279 0.654296 O\n0.660597 0.339403 0.000000 O\n0.347721 0.002017 0.654296 O\n0.998929 0.335609 0.663319 O\n0.660597 0.660597 0.321194 O\n0.664391 0.327710 0.663319 O\n0.997983 0.652279 0.345704 O\n0.339403 0.660597 0.000000 O\n0.347721 0.693426 0.345704 O\n0.672290 0.335609 0.336681 O\n0.339403 0.339403 0.678806 O\n0.108294 0.954228 0.845935 O\n0.045772 0.891706 0.154065 O\n0.108294 0.262359 0.154065 O\n0.737641 0.891706 0.845935 O\n",
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{
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"structure_string": "Ca3 B3 P3 O15\n1.0\n3.349014 -5.800662 0.000000\n3.349014 5.800662 0.000000\n0.000000 0.000000 6.804280\nCa B P O\n3 3 3 15\ndirect\n0.000000 0.602073 0.166667 Ca\n0.602073 0.000000 0.833333 Ca\n0.397927 0.397927 0.500000 Ca\n0.898233 0.898233 0.500000 B\n0.000000 0.101767 0.166667 B\n0.101767 0.000000 0.833333 B\n0.000000 0.582430 0.666667 P\n0.582430 0.000000 0.333333 P\n0.417570 0.417570 0.000000 P\n0.000000 0.046574 0.666667 O\n0.953426 0.953426 0.000000 O\n0.046574 0.000000 0.333333 O\n0.464886 0.602908 0.849357 O\n0.397092 0.861979 0.182690 O\n0.138021 0.535114 0.516023 O\n0.348962 0.192246 0.872364 O\n0.807754 0.156716 0.205697 O\n0.843284 0.651038 0.539031 O\n0.156716 0.807754 0.794303 O\n0.651038 0.843284 0.460969 O\n0.192246 0.348962 0.127636 O\n0.602908 0.464886 0.150643 O\n0.535114 0.138021 0.483977 O\n0.861979 0.397092 0.817310 O\n",
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"formula_full": "Ca3 B3 P3 O15",
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},
{
"id": "mp-1099267",
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"structure_string": "Rb1 Y1 Mg6\n1.0\n3.528334 -5.882721 0.000000\n3.528334 5.882721 0.000000\n0.000000 0.000000 5.472402\nRb Y Mg\n1 1 6\ndirect\n0.148353 0.851647 0.000000 Rb\n0.349359 0.650641 0.500000 Y\n0.821016 0.647346 0.500000 Mg\n0.352654 0.178984 0.500000 Mg\n0.842384 0.157616 0.500000 Mg\n0.645708 0.824780 0.000000 Mg\n0.175220 0.354292 0.000000 Mg\n0.665307 0.334693 0.000000 Mg\n",
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{
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{
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"created_at": "2022-09-04T14:40:25.888649Z",
"structure_string": "Cd2 Bi2 O6\n1.0\n5.336467 -2.948833 0.000000\n5.336467 2.948833 0.000000\n3.706996 0.000000 4.840628\nCd Bi O\n2 2 6\ndirect\n0.363932 0.363932 0.363932 Cd\n0.634879 0.634879 0.634879 Cd\n0.141882 0.141882 0.141882 Bi\n0.849670 0.849670 0.849670 Bi\n0.740256 0.041868 0.482395 O\n0.041868 0.482395 0.740256 O\n0.482395 0.740256 0.041868 O\n0.567017 0.215735 0.961936 O\n0.961936 0.567017 0.215735 O\n0.215735 0.961936 0.567017 O\n",
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"formula_full": "Cd2 Bi2 O6",
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"formula_anonymous": "ABC3",
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{
"id": "mp-1227817",
"created_at": "2022-09-04T14:40:25.888319Z",
"structure_string": "Ba1 Sr2 In2 O6\n1.0\n-2.095629 2.095629 10.508818\n2.095629 -2.095629 10.508818\n2.095629 2.095629 -10.508818\nBa Sr In O\n1 2 2 6\ndirect\n0.317224 0.317224 0.000000 Ba\n0.500866 0.500866 0.000000 Sr\n0.681918 0.681918 0.000000 Sr\n0.901127 0.901127 0.000000 In\n0.098078 0.098078 0.000000 In\n0.922674 0.422674 0.500000 O\n0.422674 0.922674 0.500000 O\n0.079314 0.579314 0.500000 O\n0.579314 0.079314 0.500000 O\n0.799358 0.799358 0.000000 O\n0.197453 0.197453 0.000000 O\n",
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"formula_full": "Ba1 Sr2 In2 O6",
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{
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"created_at": "2022-09-04T14:40:25.908289Z",
"structure_string": "Lu4 Mg2 Ge4\n1.0\n7.145281 0.000000 0.000000\n0.000000 7.145281 0.000000\n0.000000 0.000000 4.171279\nLu Mg Ge\n4 2 4\ndirect\n0.676897 0.176897 0.500000 Lu\n0.323103 0.823103 0.500000 Lu\n0.176897 0.323103 0.500000 Lu\n0.823103 0.676897 0.500000 Lu\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.874964 0.374964 0.000000 Ge\n0.125036 0.625036 0.000000 Ge\n0.374964 0.125036 0.000000 Ge\n0.625036 0.874964 0.000000 Ge\n",
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{
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"structure_string": "Nd6 Nb2 Cl6 O12\n1.0\n4.746029 -8.220363 0.000000\n4.746029 8.220363 0.000000\n0.000000 0.000000 5.328701\nNd Nb Cl O\n6 2 6 12\ndirect\n0.403326 0.090229 0.250000 Nd\n0.596674 0.909771 0.750000 Nd\n0.909771 0.313097 0.250000 Nd\n0.090229 0.686903 0.750000 Nd\n0.686903 0.596674 0.250000 Nd\n0.313097 0.403326 0.750000 Nd\n0.333333 0.666667 0.250000 Nb\n0.666667 0.333333 0.750000 Nb\n0.189520 0.240312 0.250000 Cl\n0.810480 0.759688 0.750000 Cl\n0.759688 0.949208 0.250000 Cl\n0.240312 0.050792 0.750000 Cl\n0.050792 0.810480 0.250000 Cl\n0.949208 0.189520 0.750000 Cl\n0.156347 0.520246 0.010246 O\n0.843653 0.479754 0.989754 O\n0.479754 0.636101 0.010246 O\n0.843653 0.479754 0.510246 O\n0.520246 0.363899 0.989754 O\n0.156347 0.520246 0.489754 O\n0.363899 0.843653 0.010246 O\n0.520246 0.363899 0.510246 O\n0.636101 0.156347 0.989754 O\n0.479754 0.636101 0.489754 O\n0.636101 0.156347 0.510246 O\n0.363899 0.843653 0.489754 O\n",
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{
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{
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"structure_string": "Tb1 Cd1 Pd2\n1.0\n0.000000 3.405317 3.405317\n3.405317 0.000000 3.405317\n3.405317 3.405317 0.000000\nTb Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
"id": "mp-1101975",
"created_at": "2022-09-04T14:40:26.269131Z",
"structure_string": "W4 N8\n1.0\n5.018371 0.000000 0.000000\n0.000000 5.018371 0.000000\n0.000000 0.000000 5.018371\nW N\n4 8\ndirect\n0.500000 0.500000 0.000000 W\n0.500000 0.000000 0.500000 W\n0.000000 0.500000 0.500000 W\n0.000000 0.000000 0.000000 W\n0.149452 0.850548 0.350548 N\n0.850548 0.350548 0.149452 N\n0.350548 0.149452 0.850548 N\n0.649452 0.649452 0.649452 N\n0.850548 0.149452 0.649452 N\n0.149452 0.649452 0.850548 N\n0.649452 0.850548 0.149452 N\n0.350548 0.350548 0.350548 N\n",
"nsites": 12,
"nelements": 2,
"elements": [
"W",
"N"
],
"chemical_system": "N-W",
"density": 11.13412858522885,
"density_atomic": 0.09494955889784061,
"volume": 126.38289360471067,
"volume_molar": 6.342463124530596,
"formula_full": "W4 N8",
"formula_reduced": "WN2",
"formula_anonymous": "AB2",
"energy": -117.18312275,
"energy_per_atom": -9.765260229166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.29512275,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.922000Z",
"spacegroup": 205
}
]
}