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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Ba2 Te4 O12\n1.0\n2.831459 -6.566149 0.000000\n2.831459 6.566149 0.000000\n0.000000 0.000000 7.461716\nBa Te O\n2 4 12\ndirect\n0.722077 0.277923 0.750000 Ba\n0.277923 0.722077 0.250000 Ba\n0.000000 0.000000 0.000000 Te\n0.000000 0.000000 0.500000 Te\n0.584791 0.415209 0.250000 Te\n0.415209 0.584791 0.750000 Te\n0.868423 0.658315 0.044754 O\n0.658315 0.868423 0.955246 O\n0.131577 0.341685 0.544754 O\n0.341685 0.131577 0.455246 O\n0.131577 0.341685 0.955246 O\n0.341685 0.131577 0.044754 O\n0.048416 0.951584 0.750000 O\n0.951584 0.048416 0.250000 O\n0.274089 0.725911 0.750000 O\n0.725911 0.274089 0.250000 O\n0.658315 0.868423 0.544754 O\n0.868423 0.658315 0.455246 O\n",
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{
"id": "mp-760140",
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"structure_string": "Li12 V6 F36\n1.0\n8.580343 0.000000 0.000000\n4.123567 7.651562 0.000000\n0.927221 0.342523 10.210143\nLi V F\n12 6 36\ndirect\n0.304806 0.984927 0.725303 Li\n0.945411 0.654915 0.434018 Li\n0.874123 0.457260 0.958195 Li\n0.201882 0.803093 0.247389 Li\n0.997756 0.727995 0.773428 Li\n0.668268 0.379822 0.469142 Li\n0.623606 0.336891 0.024984 Li\n0.122422 0.562638 0.045410 Li\n0.550977 0.098230 0.548678 Li\n0.053295 0.343185 0.569886 Li\n0.707167 0.003808 0.269659 Li\n0.356519 0.045326 0.061355 Li\n0.002314 0.002055 0.498949 V\n0.662250 0.661417 0.711539 V\n0.989292 0.007302 0.995516 V\n0.665349 0.664827 0.206716 V\n0.336478 0.333023 0.793853 V\n0.338421 0.335518 0.294014 V\n0.925075 0.921771 0.649705 F\n0.927856 0.932482 0.161871 F\n0.572635 0.889270 0.628246 F\n0.582238 0.884816 0.119718 F\n0.774259 0.726922 0.827458 F\n0.751003 0.764507 0.329465 F\n0.212480 0.940338 0.575102 F\n0.892602 0.582084 0.605504 F\n0.446312 0.753266 0.806764 F\n0.213867 0.929672 0.072333 F\n0.889642 0.583911 0.109486 F\n0.441893 0.746221 0.289262 F\n0.594990 0.574899 0.583883 F\n0.060139 0.775235 0.937296 F\n0.753644 0.447599 0.810081 F\n0.610250 0.559790 0.075444 F\n0.078728 0.777572 0.424041 F\n0.749923 0.462203 0.310743 F\n0.234582 0.542321 0.703723 F\n0.908218 0.238595 0.549407 F\n0.414174 0.411740 0.926736 F\n0.242018 0.559554 0.200219 F\n0.908155 0.238813 0.049529 F\n0.434398 0.408850 0.412607 F\n0.546891 0.248430 0.688325 F\n0.108705 0.429069 0.897448 F\n0.761665 0.086546 0.949560 F\n0.560256 0.245230 0.192081 F\n0.120347 0.415651 0.398988 F\n0.761786 0.082356 0.437829 F\n0.258345 0.230824 0.664902 F\n0.254717 0.259133 0.167206 F\n0.392516 0.123286 0.885262 F\n0.434520 0.116595 0.384434 F\n0.088765 0.054665 0.843367 F\n0.076170 0.056515 0.340538 F\n",
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{
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"structure_string": "K16 Ru16 N32\n1.0\n5.841966 0.000000 0.000000\n0.000000 11.611902 0.000000\n0.000000 0.000000 16.236045\nK Ru N\n16 16 32\ndirect\n0.248086 0.003870 0.436765 K\n0.748086 0.496130 0.563235 K\n0.751914 0.503870 0.063235 K\n0.251914 0.996130 0.936765 K\n0.751914 0.996130 0.563235 K\n0.251914 0.503870 0.436765 K\n0.248086 0.496130 0.936765 K\n0.748086 0.003870 0.063235 K\n0.319562 0.260473 0.313533 K\n0.819562 0.239527 0.686467 K\n0.680438 0.760473 0.186467 K\n0.180438 0.739527 0.813533 K\n0.680438 0.739527 0.686467 K\n0.180438 0.760473 0.313533 K\n0.319562 0.239527 0.813533 K\n0.819562 0.260473 0.186467 K\n0.742277 0.006493 0.311860 Ru\n0.242277 0.493507 0.688140 Ru\n0.257723 0.506493 0.188140 Ru\n0.757723 0.993507 0.811860 Ru\n0.257723 0.993507 0.688140 Ru\n0.757723 0.506493 0.311860 Ru\n0.742277 0.493507 0.811860 Ru\n0.242277 0.006493 0.188140 Ru\n0.790354 0.262779 0.437380 Ru\n0.290354 0.237221 0.562620 Ru\n0.209646 0.762779 0.062620 Ru\n0.709646 0.737221 0.937380 Ru\n0.209646 0.737221 0.562620 Ru\n0.709646 0.762779 0.437380 Ru\n0.790354 0.237221 0.937380 Ru\n0.290354 0.262779 0.062620 Ru\n0.094492 0.276428 0.475772 N\n0.594492 0.223572 0.524228 N\n0.905508 0.776428 0.024228 N\n0.405508 0.723572 0.975772 N\n0.905508 0.723572 0.524228 N\n0.405508 0.776428 0.475772 N\n0.094492 0.223572 0.975772 N\n0.594492 0.276428 0.024228 N\n0.687407 0.407794 0.399423 N\n0.187407 0.092206 0.600577 N\n0.312593 0.907794 0.100577 N\n0.812593 0.592206 0.899423 N\n0.312593 0.592206 0.600577 N\n0.812593 0.907794 0.399423 N\n0.687407 0.092206 0.899423 N\n0.187407 0.407794 0.100577 N\n0.771482 0.158629 0.348721 N\n0.271482 0.341371 0.651279 N\n0.228518 0.658629 0.151279 N\n0.728518 0.841371 0.848721 N\n0.228518 0.841371 0.651279 N\n0.728518 0.658629 0.348721 N\n0.771482 0.341371 0.848721 N\n0.271482 0.158629 0.151279 N\n0.560547 0.478146 0.222678 N\n0.060547 0.021854 0.777322 N\n0.439453 0.978146 0.277322 N\n0.939453 0.521854 0.722678 N\n0.439453 0.521854 0.777322 N\n0.939453 0.978146 0.222678 N\n0.560547 0.021854 0.722678 N\n0.060547 0.478146 0.277322 N\n",
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{
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"structure_string": "La2 Cu2 Sb4\n1.0\n4.388580 0.000000 0.000000\n0.000000 4.388580 0.000000\n0.000000 0.000000 10.340965\nLa Cu Sb\n2 2 4\ndirect\n0.000000 0.500000 0.749332 La\n0.500000 0.000000 0.250668 La\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.351442 Sb\n0.500000 0.000000 0.648558 Sb\n",
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"structure_string": "K4 Gd4 F16\n1.0\n0.000000 -3.693758 0.000000\n-6.235179 0.000000 0.000000\n0.000000 0.000000 -15.663307\nK Gd F\n4 4 16\ndirect\n0.750000 0.775523 0.799101 K\n0.250000 0.224477 0.200899 K\n0.250000 0.724477 0.299101 K\n0.750000 0.275523 0.700899 K\n0.750000 0.248991 0.439925 Gd\n0.250000 0.751009 0.560075 Gd\n0.250000 0.251009 0.939925 Gd\n0.750000 0.748991 0.060075 Gd\n0.750000 0.891941 0.633047 F\n0.250000 0.108059 0.366953 F\n0.250000 0.608059 0.133047 F\n0.750000 0.391941 0.866953 F\n0.750000 0.867231 0.464051 F\n0.250000 0.132769 0.535949 F\n0.250000 0.632769 0.964051 F\n0.750000 0.367231 0.035949 F\n0.750000 0.995633 0.942987 F\n0.250000 0.004367 0.057013 F\n0.250000 0.504367 0.442987 F\n0.750000 0.495633 0.557013 F\n0.750000 0.907362 0.189987 F\n0.250000 0.092638 0.810013 F\n0.250000 0.592638 0.689987 F\n0.750000 0.407362 0.310013 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
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"Gd",
"F"
],
"chemical_system": "F-Gd-K",
"density": 5.014443559806318,
"density_atomic": 0.06652891136042165,
"volume": 360.74541893492807,
"volume_molar": 9.051915380630442,
"formula_full": "K4 Gd4 F16",
"formula_reduced": "KGdF4",
"formula_anonymous": "ABC4",
"energy": -186.33623602,
"energy_per_atom": -7.764009834166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.94423602,
"band_gap": 4.3628,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9985443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.096000Z",
"spacegroup": 62
},
{
"id": "mp-1187378",
"created_at": "2022-09-04T14:39:17.490822Z",
"structure_string": "Tb1 Yb1 Pd2\n1.0\n0.000000 3.490777 3.490777\n3.490777 0.000000 3.490777\n3.490777 3.490777 0.000000\nTb Yb Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Yb\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Pd"
],
"chemical_system": "Pd-Tb-Yb",
"density": 10.633938591135612,
"density_atomic": 0.04701794874161591,
"volume": 85.07389426922346,
"volume_molar": 12.808174157265526,
"formula_full": "Tb1 Yb1 Pd2",
"formula_reduced": "TbYbPd2",
"formula_anonymous": "ABC2",
"energy": -20.05842917,
"energy_per_atom": -5.0146072925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -20.05842917,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0037329,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.550000Z",
"spacegroup": 225
}
]
}