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{
"id": "mp-1104279",
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"structure_string": "Tb6 Ga2 Co6\n1.0\n2.021147 -5.035573 0.000000\n2.021147 5.035573 0.000000\n0.000000 0.000000 13.032444\nTb Ga Co\n6 2 6\ndirect\n0.792158 0.207842 0.395415 Tb\n0.207842 0.792158 0.604585 Tb\n0.792158 0.207842 0.104585 Tb\n0.207842 0.792158 0.895415 Tb\n0.507046 0.492954 0.250000 Tb\n0.492954 0.507046 0.750000 Tb\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.084500 0.915500 0.406569 Co\n0.915500 0.084500 0.593431 Co\n0.084500 0.915500 0.093431 Co\n0.915500 0.084500 0.906569 Co\n0.207638 0.792362 0.250000 Co\n0.792362 0.207638 0.750000 Co\n",
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{
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"structure_string": "Mn4 O10\n1.0\n0.000000 0.000000 3.535049\n5.494186 0.000000 0.000000\n0.000000 9.779618 0.000000\nMn O\n4 10\ndirect\n0.000000 0.719860 0.359878 Mn\n0.000000 0.280140 0.640122 Mn\n0.000000 0.219860 0.140122 Mn\n0.000000 0.780140 0.859878 Mn\n0.500000 0.790723 0.398774 O\n0.500000 0.209277 0.601226 O\n0.500000 0.290723 0.101226 O\n0.500000 0.709277 0.898774 O\n0.000000 0.047064 0.292843 O\n0.000000 0.952936 0.707157 O\n0.000000 0.547064 0.207157 O\n0.000000 0.452936 0.792843 O\n0.000000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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{
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"structure_string": "Dy2 Fe8 Si4\n1.0\n7.095493 0.000000 0.000000\n0.000000 7.095493 0.000000\n0.000000 0.000000 3.743451\nDy Fe Si\n2 8 4\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Dy\n0.646736 0.914881 0.500000 Fe\n0.353264 0.085119 0.500000 Fe\n0.146736 0.585119 0.000000 Fe\n0.853264 0.414881 0.000000 Fe\n0.914881 0.646736 0.500000 Fe\n0.085119 0.353264 0.500000 Fe\n0.585119 0.146736 0.000000 Fe\n0.414881 0.853264 0.000000 Fe\n0.780797 0.219203 0.500000 Si\n0.219203 0.780797 0.500000 Si\n0.280797 0.280797 0.000000 Si\n0.719203 0.719203 0.000000 Si\n",
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"formula_full": "Dy2 Fe8 Si4",
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"spacegroup": 136
},
{
"id": "mp-1104284",
"created_at": "2022-09-04T14:43:38.786805Z",
"structure_string": "Dy1 Ga6 Fe6\n1.0\n-5.029982 0.000000 0.000000\n-2.514991 -4.262083 4.358818\n-2.514991 4.262083 4.358818\nDy Ga Fe\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Dy\n0.000000 0.665401 0.334599 Ga\n0.000000 0.334599 0.665401 Ga\n0.343084 0.656916 0.656916 Ga\n0.656916 0.343084 0.343084 Ga\n0.319366 0.180634 0.180634 Ga\n0.680634 0.819366 0.819366 Ga\n0.500000 0.245722 0.754278 Fe\n0.500000 0.754278 0.245722 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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"energy": -77.76088145,
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{
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"created_at": "2022-09-04T14:41:45.415386Z",
"structure_string": "Rb2 Ni2 C4 N4 Cl2\n1.0\n-3.538588 3.538588 5.762975\n3.538588 -3.538588 5.762975\n3.538588 3.538588 -5.762975\nRb Ni C N Cl\n2 2 4 4 2\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.183046 0.183046 0.366091 C\n0.816954 0.816954 0.633909 C\n0.183046 0.816954 0.000000 C\n0.816954 0.183046 0.000000 C\n0.699767 0.699767 0.399534 N\n0.300233 0.300233 0.600466 N\n0.699767 0.300233 0.000000 N\n0.300233 0.699767 0.000000 N\n0.719502 0.719502 0.000000 Cl\n0.280498 0.280498 0.000000 Cl\n",
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{
"id": "mp-1104286",
"created_at": "2022-09-04T14:46:59.736454Z",
"structure_string": "Ge12 Rh3\n1.0\n3.151400 -5.458386 0.000000\n3.151400 5.458386 0.000000\n0.000000 0.000000 7.971146\nGe Rh\n12 3\ndirect\n0.075545 0.000000 0.333333 Ge\n0.924455 0.924455 0.000000 Ge\n0.000000 0.075545 0.666667 Ge\n0.613755 0.000000 0.333333 Ge\n0.386245 0.386245 0.000000 Ge\n0.000000 0.613755 0.666667 Ge\n0.265447 0.777277 0.110382 Ge\n0.511829 0.734553 0.777049 Ge\n0.222723 0.488171 0.443715 Ge\n0.734553 0.511829 0.222951 Ge\n0.777277 0.265447 0.889618 Ge\n0.488171 0.222723 0.556285 Ge\n0.317926 0.000000 0.833333 Rh\n0.682074 0.682074 0.500000 Rh\n0.000000 0.317926 0.166667 Rh\n",
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"elements": [
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{
"id": "mp-1104287",
"created_at": "2022-09-04T14:44:04.426471Z",
"structure_string": "Er1 Mo6 Se8\n1.0\n4.819232 -4.766866 0.000000\n4.819232 4.766866 0.000000\n0.104164 0.000000 6.777695\nEr Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Er\n0.767139 0.576769 0.441851 Mo\n0.441851 0.767139 0.576769 Mo\n0.576769 0.441851 0.767139 Mo\n0.232861 0.423231 0.558149 Mo\n0.558149 0.232861 0.423231 Mo\n0.423231 0.558149 0.232861 Mo\n0.764342 0.764342 0.764342 Se\n0.235658 0.235658 0.235658 Se\n0.243771 0.631619 0.876923 Se\n0.876923 0.243771 0.631619 Se\n0.631619 0.876923 0.243771 Se\n0.756229 0.368381 0.123077 Se\n0.123077 0.756229 0.368381 Se\n0.368381 0.123077 0.756229 Se\n",
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"density": 7.3298655300969,
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"formula_full": "Er1 Mo6 Se8",
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{
"id": "mp-1104288",
"created_at": "2022-09-04T14:41:25.786710Z",
"structure_string": "Nd2 N2 O10\n1.0\n6.667468 0.000000 0.000000\n0.000000 3.750257 0.000000\n-0.199950 0.000000 8.217137\nNd N O\n2 2 10\ndirect\n0.747712 0.270961 0.880363 Nd\n0.252288 0.770961 0.119637 Nd\n0.771347 0.653253 0.561697 N\n0.228653 0.153253 0.438303 N\n0.908766 0.763866 0.039075 O\n0.091234 0.263866 0.960925 O\n0.493138 0.764754 0.909054 O\n0.506862 0.264754 0.090946 O\n0.861374 0.775207 0.696059 O\n0.138626 0.275207 0.303941 O\n0.649139 0.398562 0.584391 O\n0.350861 0.898562 0.415609 O\n0.808969 0.777397 0.429499 O\n0.191031 0.277397 0.570501 O\n",
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{
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"structure_string": "Lu1 B12\n1.0\n0.000000 3.728995 3.728995\n3.728995 0.000000 3.728995\n3.728995 3.728995 0.000000\nLu B\n1 12\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.838086 B\n0.161914 0.500000 0.838086 B\n0.500000 0.161914 0.838086 B\n0.161914 0.838086 0.500000 B\n0.500000 0.838086 0.500000 B\n0.500000 0.838086 0.161914 B\n0.838086 0.161914 0.500000 B\n0.838086 0.500000 0.161914 B\n0.838086 0.500000 0.500000 B\n0.500000 0.500000 0.161914 B\n0.500000 0.161914 0.500000 B\n0.161914 0.500000 0.500000 B\n",
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{
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"structure_string": "Ti6 H6 Au2\n1.0\n5.301939 0.000000 0.000000\n0.000000 5.301939 0.000000\n0.000000 0.000000 5.301939\nTi H Au\n6 6 2\ndirect\n0.000000 0.500000 0.750000 Ti\n0.500000 0.250000 0.000000 Ti\n0.750000 0.000000 0.500000 Ti\n0.000000 0.500000 0.250000 Ti\n0.500000 0.750000 0.000000 Ti\n0.250000 0.000000 0.500000 Ti\n0.500000 0.000000 0.750000 H\n0.000000 0.250000 0.500000 H\n0.750000 0.500000 0.000000 H\n0.500000 0.000000 0.250000 H\n0.000000 0.750000 0.500000 H\n0.250000 0.500000 0.000000 H\n0.500000 0.500000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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{
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"structure_string": "K4 Ag2 F8\n1.0\n10.442532 0.000000 0.000000\n0.000000 3.834105 0.000000\n0.000000 0.318335 6.500440\nK Ag F\n4 2 8\ndirect\n0.182800 0.478543 0.415791 K\n0.682800 0.521457 0.084209 K\n0.817200 0.521457 0.584209 K\n0.317200 0.478543 0.915791 K\n0.000000 0.000000 0.000000 Ag\n0.500000 0.000000 0.500000 Ag\n0.947470 0.597232 0.224875 F\n0.447470 0.402768 0.275125 F\n0.052530 0.402768 0.775125 F\n0.552530 0.597232 0.724875 F\n0.189380 0.982814 0.123757 F\n0.689380 0.017186 0.376243 F\n0.810620 0.017186 0.876243 F\n0.310620 0.982814 0.623757 F\n",
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{
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"structure_string": "Ce6 Pt8\n1.0\n4.356656 -6.781389 0.000000\n4.356656 6.781389 0.000000\n-6.198973 0.000000 5.151740\nCe Pt\n6 8\ndirect\n0.026376 0.281648 0.404337 Ce\n0.281648 0.404337 0.026376 Ce\n0.404337 0.026376 0.281648 Ce\n0.973624 0.718352 0.595663 Ce\n0.718352 0.595663 0.973624 Ce\n0.595663 0.973624 0.718352 Ce\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n0.059584 0.551818 0.223274 Pt\n0.551818 0.223274 0.059584 Pt\n0.223274 0.059584 0.551818 Pt\n0.940416 0.448182 0.776726 Pt\n0.448182 0.776726 0.940416 Pt\n0.776726 0.940416 0.448182 Pt\n",
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"formula_full": "Ce6 Pt8",
"formula_reduced": "Ce3Pt4",
"formula_anonymous": "A3B4",
"energy": -99.39055324,
"energy_per_atom": -7.099325231428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.39055324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.629675,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.758000Z",
"spacegroup": 148
}
]
}