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{
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{
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{
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"structure_string": "C12 N16\n1.0\n3.567487 -6.176709 0.000000\n3.567487 6.176709 0.000000\n0.000000 0.000000 7.137645\nC N\n12 16\ndirect\n0.678951 0.678849 0.250000 C\n0.994622 0.667981 0.250000 C\n0.994549 0.005451 0.250000 C\n0.320680 0.679320 0.250000 C\n0.332019 0.005378 0.250000 C\n0.321151 0.321049 0.250000 C\n0.321049 0.321151 0.750000 C\n0.005378 0.332019 0.750000 C\n0.005451 0.994549 0.750000 C\n0.679320 0.320680 0.750000 C\n0.667981 0.994622 0.750000 C\n0.678849 0.678951 0.750000 C\n0.440236 0.559764 0.250000 N\n0.779027 0.895092 0.250000 N\n0.778880 0.563345 0.250000 N\n0.107057 0.892943 0.250000 N\n0.105169 0.563501 0.250000 N\n0.436499 0.894831 0.250000 N\n0.436655 0.221120 0.250000 N\n0.104908 0.220973 0.250000 N\n0.559764 0.440236 0.750000 N\n0.220973 0.104908 0.750000 N\n0.221120 0.436655 0.750000 N\n0.892943 0.107057 0.750000 N\n0.894831 0.436499 0.750000 N\n0.563501 0.105169 0.750000 N\n0.563345 0.778880 0.750000 N\n0.895092 0.779027 0.750000 N\n",
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{
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{
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"structure_string": "Li4 Tl2\n1.0\n2.350411 -5.073710 0.000000\n2.350411 5.073710 0.000000\n0.000000 0.000000 4.863936\nLi Tl\n4 2\ndirect\n0.240937 0.759063 0.750000 Li\n0.759063 0.240937 0.250000 Li\n0.585269 0.414731 0.750000 Li\n0.414731 0.585269 0.250000 Li\n0.902965 0.097035 0.750000 Tl\n0.097035 0.902965 0.250000 Tl\n",
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{
"id": "mp-1217591",
"created_at": "2022-09-04T14:39:44.012271Z",
"structure_string": "Yb12 Cd72\n1.0\n-7.894540 7.932794 8.006832\n7.894540 -7.932794 8.006832\n7.894540 7.932794 -8.006832\nYb Cd\n12 72\ndirect\n0.811778 0.517326 0.705548 Yb\n0.188222 0.482674 0.294452 Yb\n0.188222 0.893771 0.705548 Yb\n0.811778 0.106229 0.294452 Yb\n0.113031 0.303581 0.809450 Yb\n0.886969 0.696419 0.190550 Yb\n0.494131 0.303581 0.190550 Yb\n0.505869 0.696419 0.809450 Yb\n0.300000 0.189205 0.489205 Yb\n0.700000 0.810795 0.510795 Yb\n0.300000 0.810795 0.110795 Yb\n0.700000 0.189205 0.889205 Yb\n0.500000 0.313998 0.813998 Cd\n0.500000 0.686002 0.186002 Cd\n0.690472 0.190472 0.500000 Cd\n0.309528 0.809528 0.500000 Cd\n0.184982 0.500000 0.684982 Cd\n0.815018 0.500000 0.315018 Cd\n0.737447 0.640672 0.903225 Cd\n0.262553 0.359328 0.096775 Cd\n0.262553 0.165778 0.903225 Cd\n0.737447 0.834222 0.096775 Cd\n0.860690 0.093123 0.767566 Cd\n0.139310 0.906877 0.232434 Cd\n0.325557 0.093123 0.232434 Cd\n0.674443 0.906877 0.767566 Cd\n0.097835 0.240864 0.338699 Cd\n0.902165 0.759136 0.661301 Cd\n0.097835 0.759136 0.856971 Cd\n0.902165 0.240864 0.143029 Cd\n0.777580 0.452087 0.919292 Cd\n0.467206 0.547913 0.325493 Cd\n0.222420 0.141713 0.674507 Cd\n0.532794 0.858287 0.080708 Cd\n0.857922 0.083303 0.541058 Cd\n0.142078 0.683137 0.225382 Cd\n0.542245 0.316863 0.458942 Cd\n0.457755 0.916697 0.774618 Cd\n0.316058 0.459903 0.542393 Cd\n0.917510 0.773666 0.457607 Cd\n0.082490 0.540097 0.856155 Cd\n0.683942 0.226334 0.143845 Cd\n0.222420 0.547913 0.080708 Cd\n0.532794 0.452087 0.674507 Cd\n0.777580 0.858287 0.325493 Cd\n0.467206 0.141713 0.919292 Cd\n0.142078 0.916697 0.458942 Cd\n0.857922 0.316863 0.774618 Cd\n0.457755 0.683137 0.541058 Cd\n0.542245 0.083303 0.225382 Cd\n0.683942 0.540097 0.457607 Cd\n0.082490 0.226334 0.542393 Cd\n0.917510 0.459903 0.143845 Cd\n0.316058 0.773666 0.856155 Cd\n0.594742 0.250003 0.655261 Cd\n0.405258 0.749997 0.344739 Cd\n0.405258 0.060519 0.655261 Cd\n0.594742 0.939481 0.344739 Cd\n0.940968 0.345054 0.595914 Cd\n0.059032 0.654946 0.404086 Cd\n0.749140 0.345054 0.404086 Cd\n0.250860 0.654946 0.595914 Cd\n0.342199 0.403007 0.745206 Cd\n0.657801 0.596993 0.254794 Cd\n0.342199 0.596993 0.939192 Cd\n0.657801 0.403007 0.060808 Cd\n0.997371 0.673460 0.001131 Cd\n0.327671 0.326540 0.323911 Cd\n0.002629 0.003760 0.676089 Cd\n0.672329 0.996240 0.998869 Cd\n0.002629 0.326540 0.998869 Cd\n0.672329 0.673460 0.676089 Cd\n0.997371 0.996240 0.323911 Cd\n0.327671 0.003760 0.001131 Cd\n0.588124 0.588124 0.000000 Cd\n0.411876 0.411876 0.000000 Cd\n0.597829 0.000000 0.597829 Cd\n0.402171 0.000000 0.402171 Cd\n0.000000 0.402956 0.402956 Cd\n0.000000 0.597044 0.597044 Cd\n0.912561 0.821060 0.908499 Cd\n0.087439 0.178940 0.091501 Cd\n0.087439 0.995938 0.908499 Cd\n0.912561 0.004062 0.091501 Cd\n",
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{
"id": "mp-1075377",
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"structure_string": "Mg10 Si12\n1.0\n2.078929 14.609325 0.000000\n-2.078929 14.609325 0.000000\n0.000000 1.189593 6.739178\nMg Si\n10 12\ndirect\n0.833646 0.833646 0.127708 Mg\n0.665701 0.665701 0.429257 Mg\n0.240137 0.240137 0.217658 Mg\n0.091433 0.091433 0.674803 Mg\n0.503439 0.503439 0.746943 Mg\n0.327303 0.327303 0.486957 Mg\n0.207279 0.207279 0.701893 Mg\n0.130424 0.130424 0.140635 Mg\n0.455886 0.455886 0.283616 Mg\n0.400526 0.400526 0.801288 Mg\n0.952750 0.952750 0.609146 Si\n0.932387 0.932387 0.035894 Si\n0.638544 0.638544 0.826636 Si\n0.697822 0.697822 0.023158 Si\n0.771937 0.771937 0.800589 Si\n0.018397 0.018397 0.034101 Si\n0.572150 0.572150 0.393242 Si\n0.759235 0.759235 0.461936 Si\n0.895220 0.895220 0.396577 Si\n0.025366 0.025366 0.382390 Si\n0.564579 0.564579 0.037604 Si\n0.309284 0.309284 0.891600 Si\n",
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{
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"id": "mp-1405076",
"created_at": "2022-09-04T14:40:26.098161Z",
"structure_string": "La2 O6\n1.0\n4.661293 0.000000 0.000000\n-2.192199 4.359929 0.000000\n-0.199795 -2.693685 7.100771\nLa O\n2 6\ndirect\n0.380421 0.018183 0.262929 La\n0.619579 0.981817 0.737071 La\n0.349726 0.724803 0.041752 O\n0.291063 0.191932 0.608199 O\n0.904144 0.152556 0.344898 O\n0.708937 0.808068 0.391801 O\n0.650274 0.275197 0.958248 O\n0.095856 0.847444 0.655102 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"La",
"O"
],
"chemical_system": "La-O",
"density": 4.301358054988858,
"density_atomic": 0.055436864723425454,
"volume": 144.30830531113193,
"volume_molar": 10.863061592758651,
"formula_full": "La2 O6",
"formula_reduced": "LaO3",
"formula_anonymous": "AB3",
"energy": -53.19509336,
"energy_per_atom": -6.64938667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.07309336,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.275000Z",
"spacegroup": 2
}
]
}