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{
"id": "mp-29907",
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"structure_string": "Te16 Pd36\n1.0\n14.188983 0.000000 0.000000\n0.000000 7.563216 0.000000\n0.000000 0.256732 9.034935\nTe Pd\n16 36\ndirect\n0.995961 0.246178 0.853026 Te\n0.495961 0.753822 0.646974 Te\n0.004039 0.753822 0.146974 Te\n0.504039 0.246178 0.353026 Te\n0.494978 0.296933 0.888337 Te\n0.994978 0.703067 0.611663 Te\n0.505022 0.703067 0.111663 Te\n0.005022 0.296933 0.388337 Te\n0.737395 0.047961 0.641800 Te\n0.237395 0.952039 0.858200 Te\n0.262605 0.952039 0.358200 Te\n0.762605 0.047961 0.141800 Te\n0.248237 0.461090 0.567774 Te\n0.748237 0.538910 0.932226 Te\n0.751763 0.538910 0.432226 Te\n0.251763 0.461090 0.067774 Te\n0.678185 0.206633 0.895057 Pd\n0.178185 0.793367 0.604943 Pd\n0.321815 0.793367 0.104943 Pd\n0.821815 0.206633 0.395057 Pd\n0.305935 0.276249 0.825656 Pd\n0.805935 0.723751 0.674344 Pd\n0.694065 0.723751 0.174344 Pd\n0.194065 0.276249 0.325656 Pd\n0.937542 0.039247 0.611795 Pd\n0.437542 0.960753 0.888205 Pd\n0.062458 0.960753 0.388205 Pd\n0.562458 0.039247 0.111795 Pd\n0.548025 0.110177 0.642965 Pd\n0.048025 0.889823 0.857035 Pd\n0.451975 0.889823 0.357035 Pd\n0.951975 0.110177 0.142965 Pd\n0.349479 0.016072 0.608215 Pd\n0.849479 0.983928 0.891785 Pd\n0.650521 0.983928 0.391785 Pd\n0.150521 0.016072 0.108215 Pd\n0.139873 0.169178 0.638818 Pd\n0.639873 0.830822 0.861182 Pd\n0.860127 0.830822 0.361182 Pd\n0.360127 0.169178 0.138818 Pd\n0.830118 0.344615 0.701660 Pd\n0.330118 0.655385 0.798340 Pd\n0.169882 0.655385 0.298340 Pd\n0.669882 0.344615 0.201660 Pd\n0.631917 0.499733 0.691885 Pd\n0.131917 0.500267 0.808115 Pd\n0.368083 0.500267 0.308115 Pd\n0.868083 0.499733 0.191885 Pd\n0.435357 0.414829 0.606300 Pd\n0.935357 0.585171 0.893700 Pd\n0.564643 0.585171 0.393700 Pd\n0.064643 0.414829 0.106300 Pd\n",
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"spacegroup": 14
},
{
"id": "mp-1189377",
"created_at": "2022-09-04T14:44:18.757004Z",
"structure_string": "Pr6 Tl10\n1.0\n5.300136 4.231936 0.000000\n-5.300136 4.231936 0.000000\n0.000000 0.000000 10.633474\nPr Tl\n6 10\ndirect\n0.629190 0.629190 0.250000 Pr\n0.370810 0.370810 0.750000 Pr\n0.798298 0.201702 0.500000 Pr\n0.798298 0.201702 0.000000 Pr\n0.201702 0.798298 0.500000 Pr\n0.201702 0.798298 0.000000 Pr\n0.004025 0.004025 0.250000 Tl\n0.995975 0.995975 0.750000 Tl\n0.306757 0.306757 0.052632 Tl\n0.693243 0.693243 0.947368 Tl\n0.306757 0.306757 0.447368 Tl\n0.693243 0.693243 0.552632 Tl\n0.059840 0.508266 0.250000 Tl\n0.491734 0.940160 0.750000 Tl\n0.940160 0.491734 0.750000 Tl\n0.508266 0.059840 0.250000 Tl\n",
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"elements": [
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"density": 10.05789944675053,
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"volume": 477.01416316138625,
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"formula_full": "Pr6 Tl10",
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},
{
"id": "mp-1077297",
"created_at": "2022-09-04T14:48:07.617329Z",
"structure_string": "Zr4 Ir2\n1.0\n-3.271627 3.271627 2.889464\n3.271627 -3.271627 2.889464\n3.271627 3.271627 -2.889464\nZr Ir\n4 2\ndirect\n0.671607 0.171607 0.843214 Zr\n0.328393 0.828393 0.156786 Zr\n0.828393 0.671607 0.500000 Zr\n0.171607 0.328393 0.500000 Zr\n0.750000 0.750000 0.000000 Ir\n0.250000 0.250000 0.000000 Ir\n",
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{
"id": "mp-1226780",
"created_at": "2022-09-04T14:42:13.885069Z",
"structure_string": "Ce2 Ni1 Pt1\n1.0\n1.876258 -5.447039 0.000000\n1.876258 5.447039 0.000000\n0.000000 0.000000 4.313133\nCe Ni Pt\n2 1 1\ndirect\n0.137650 0.862350 0.000000 Ce\n0.865713 0.134287 0.500000 Ce\n0.410901 0.589099 0.000000 Ni\n0.585737 0.414263 0.500000 Pt\n",
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"volume": 88.16087414696781,
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"updated_at": "2021-11-28T01:35:39.087000Z",
"spacegroup": 38
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{
"id": "mp-1219611",
"created_at": "2022-09-04T14:41:07.206384Z",
"structure_string": "Re6 Ni4 P10\n1.0\n0.000000 -3.131618 0.000000\n5.798471 0.000000 0.000000\n2.899235 -1.565810 15.107636\nRe Ni P\n6 4 10\ndirect\n0.201654 0.201654 0.596692 Re\n0.600127 0.600127 0.799746 Re\n0.997593 0.997593 0.004815 Re\n0.399371 0.399371 0.201257 Re\n0.799603 0.799603 0.400794 Re\n0.617871 0.117871 0.764258 Re\n0.019636 0.519636 0.960729 Ni\n0.418658 0.918658 0.162684 Ni\n0.820119 0.320119 0.359761 Ni\n0.219689 0.719689 0.560621 Ni\n0.945181 0.241834 0.109638 P\n0.345705 0.640633 0.308590 P\n0.746748 0.041941 0.506504 P\n0.145506 0.434040 0.708988 P\n0.544699 0.837166 0.910602 P\n0.945181 0.648527 0.109638 P\n0.345705 0.050778 0.308590 P\n0.746748 0.451555 0.506504 P\n0.145506 0.856972 0.708988 P\n0.544699 0.252232 0.910602 P\n",
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"elements": [
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"volume": 274.3334609970256,
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{
"id": "mp-1210154",
"created_at": "2022-09-04T14:39:11.523814Z",
"structure_string": "Nd6 Ni6 Bi8\n1.0\n-4.922154 4.922154 4.922154\n4.922154 -4.922154 4.922154\n4.922154 4.922154 -4.922154\nNd Ni Bi\n6 6 8\ndirect\n0.125000 0.875000 0.250000 Nd\n0.375000 0.625000 0.750000 Nd\n0.875000 0.250000 0.125000 Nd\n0.625000 0.750000 0.375000 Nd\n0.250000 0.125000 0.875000 Nd\n0.750000 0.375000 0.625000 Nd\n0.625000 0.375000 0.250000 Ni\n0.875000 0.125000 0.750000 Ni\n0.375000 0.250000 0.625000 Ni\n0.125000 0.750000 0.875000 Ni\n0.250000 0.625000 0.375000 Ni\n0.750000 0.875000 0.125000 Ni\n0.345907 0.345907 0.345907 Bi\n0.154093 0.500000 0.000000 Bi\n0.000000 0.154093 0.500000 Bi\n0.845907 0.845907 0.845907 Bi\n0.500000 0.000000 0.154093 Bi\n0.654093 0.500000 0.000000 Bi\n0.500000 0.000000 0.654093 Bi\n0.000000 0.654093 0.500000 Bi\n",
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{
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"structure_string": "Li1 Cd1 Hg2\n1.0\n0.000000 3.502362 3.502362\n3.502362 0.000000 3.502362\n3.502362 3.502362 0.000000\nLi Cd Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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{
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{
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"structure_string": "Li2 Os4 N6\n1.0\n5.580237 -0.167999 0.000000\n-2.934374 5.083961 0.000000\n0.000000 0.000000 5.085147\nLi Os N\n2 4 6\ndirect\n0.000000 0.678792 0.497809 Li\n0.000000 0.321208 0.997809 Li\n0.366750 0.394253 0.482207 Os\n0.633250 0.027503 0.482207 Os\n0.633250 0.605747 0.982207 Os\n0.366750 0.972497 0.982207 Os\n0.320270 0.265839 0.853981 N\n0.679730 0.945569 0.853981 N\n0.679730 0.734161 0.353981 N\n0.320270 0.054431 0.353981 N\n0.000000 0.672233 0.917815 N\n0.000000 0.327767 0.417815 N\n",
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{
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"structure_string": "U1 Cu2 Ge2\n1.0\n-2.015638 2.015638 5.183897\n2.015638 -2.015638 5.183897\n2.015638 2.015638 -5.183897\nU Cu Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 U\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.381191 0.381191 0.000000 Ge\n0.618809 0.618809 0.000000 Ge\n",
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{
"id": "mp-1192479",
"created_at": "2022-09-04T14:46:35.107840Z",
"structure_string": "Hf6 Ga16 Pd7\n1.0\n0.000000 6.230829 6.230829\n6.230829 0.000000 6.230829\n6.230829 6.230829 0.000000\nHf Ga Pd\n6 16 7\ndirect\n0.685494 0.685494 0.314506 Hf\n0.314506 0.685494 0.314506 Hf\n0.685494 0.314506 0.314506 Hf\n0.314506 0.314506 0.685494 Hf\n0.685494 0.314506 0.685494 Hf\n0.314506 0.685494 0.685494 Hf\n0.878240 0.878240 0.365280 Ga\n0.878240 0.365280 0.878240 Ga\n0.365280 0.878240 0.878240 Ga\n0.878240 0.878240 0.878240 Ga\n0.121760 0.121760 0.634720 Ga\n0.121760 0.634720 0.121760 Ga\n0.634720 0.121760 0.121760 Ga\n0.121760 0.121760 0.121760 Ga\n0.659430 0.659430 0.021710 Ga\n0.659430 0.021710 0.659430 Ga\n0.021710 0.659430 0.659430 Ga\n0.659430 0.659430 0.659430 Ga\n0.340570 0.340570 0.978290 Ga\n0.340570 0.978290 0.340570 Ga\n0.978290 0.340570 0.340570 Ga\n0.340570 0.340570 0.340570 Ga\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.000000 0.000000 Pd\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Hf",
"Ga",
"Pd"
],
"chemical_system": "Ga-Hf-Pd",
"density": 10.061524728167843,
"density_atomic": 0.059941899963138215,
"volume": 483.80181505480806,
"volume_molar": 10.046629759322556,
"formula_full": "Hf6 Ga16 Pd7",
"formula_reduced": "Hf6Ga16Pd7",
"formula_anonymous": "A6B7C16",
"energy": -159.88561993,
"energy_per_atom": -5.513297238965517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.88561993,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001494,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:35.621000Z",
"spacegroup": 225
}
]
}