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{
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{
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{
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"structure_string": "Zr6 Sc8 O24\n1.0\n6.216800 0.000000 0.000000\n-1.035285 6.154970 0.000000\n-2.037608 -2.435766 12.045350\nZr Sc O\n6 8 24\ndirect\n0.139476 0.607364 0.657875 Zr\n0.998414 0.994031 0.999612 Zr\n0.685903 0.868581 0.696172 Zr\n0.314533 0.137515 0.306021 Zr\n0.610090 0.316563 0.068997 Zr\n0.996917 0.995644 0.496500 Zr\n0.140251 0.606790 0.159455 Sc\n0.392783 0.682056 0.931889 Sc\n0.320408 0.146773 0.804680 Sc\n0.393387 0.672125 0.427432 Sc\n0.608023 0.320069 0.570048 Sc\n0.678408 0.856009 0.196495 Sc\n0.861880 0.395651 0.842194 Sc\n0.861994 0.395462 0.340139 Sc\n0.060329 0.679880 0.949828 O\n0.086742 0.935795 0.662187 O\n0.064168 0.675212 0.456118 O\n0.179647 0.421377 0.785382 O\n0.100609 0.939895 0.160256 O\n0.321137 0.099700 0.969850 O\n0.425207 0.822383 0.789175 O\n0.179319 0.416386 0.286860 O\n0.421373 0.577780 0.590594 O\n0.321007 0.101331 0.471172 O\n0.422548 0.820318 0.292435 O\n0.419725 0.573031 0.089561 O\n0.581204 0.423960 0.910171 O\n0.576219 0.180841 0.708277 O\n0.676012 0.901030 0.530171 O\n0.581467 0.418120 0.409576 O\n0.819360 0.584481 0.712286 O\n0.571465 0.177510 0.209932 O\n0.676093 0.911863 0.032183 O\n0.904150 0.062911 0.839307 O\n0.819424 0.579113 0.210913 O\n0.941589 0.318364 0.551456 O\n0.910788 0.060949 0.338049 O\n0.937948 0.323140 0.046753 O\n",
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{
"id": "mp-675469",
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"structure_string": "Zr6 Sc8 O24\n1.0\n6.232098 0.000000 0.000000\n-1.050091 6.161028 0.000000\n-2.031486 -2.395213 11.993344\nZr Sc O\n6 8 24\ndirect\n0.141641 0.612598 0.906277 Zr\n0.993556 0.996715 0.750960 Zr\n0.315652 0.142747 0.556699 Zr\n0.684348 0.857253 0.443301 Zr\n0.006444 0.003285 0.249040 Zr\n0.858359 0.387402 0.093723 Zr\n0.137784 0.603610 0.406824 Sc\n0.395060 0.678885 0.680739 Sc\n0.391501 0.683070 0.179301 Sc\n0.323207 0.141291 0.054827 Sc\n0.604940 0.321115 0.319261 Sc\n0.676793 0.858709 0.945173 Sc\n0.862216 0.396390 0.593176 Sc\n0.608499 0.316930 0.820699 Sc\n0.063934 0.675558 0.709254 O\n0.089077 0.938467 0.411649 O\n0.058305 0.680768 0.199947 O\n0.178571 0.418789 0.536846 O\n0.097656 0.940951 0.912029 O\n0.320038 0.097470 0.719558 O\n0.177828 0.417983 0.036755 O\n0.425877 0.822803 0.540350 O\n0.420310 0.581198 0.340924 O\n0.324248 0.098064 0.220998 O\n0.418231 0.818844 0.038778 O\n0.579690 0.418802 0.659076 O\n0.420886 0.573341 0.839943 O\n0.574123 0.177197 0.459650 O\n0.679962 0.902530 0.280442 O\n0.579114 0.426659 0.160057 O\n0.581769 0.181156 0.961222 O\n0.821429 0.581211 0.463154 O\n0.675752 0.901936 0.779002 O\n0.910923 0.061533 0.588351 O\n0.822172 0.582017 0.963245 O\n0.936066 0.324442 0.290746 O\n0.902344 0.059049 0.087971 O\n0.941695 0.319232 0.800053 O\n",
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{
"id": "mp-1188055",
"created_at": "2022-09-04T14:42:02.907294Z",
"structure_string": "Zr6 Se2\n1.0\n3.027173 -5.243218 0.000000\n3.027173 5.243218 0.000000\n0.000000 0.000000 5.219860\nZr Se\n6 2\ndirect\n0.165477 0.330954 0.250000 Zr\n0.669046 0.834523 0.250000 Zr\n0.165477 0.834523 0.250000 Zr\n0.834523 0.669046 0.750000 Zr\n0.330954 0.165477 0.750000 Zr\n0.834523 0.165477 0.750000 Zr\n0.333333 0.666667 0.750000 Se\n0.666667 0.333333 0.250000 Se\n",
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{
"id": "mp-1247129",
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"structure_string": "Zr6 Si12 N22\n1.0\n9.865410 0.000000 0.000000\n0.000000 9.865410 0.000000\n0.000000 0.000000 4.852729\nZr Si N\n6 12 22\ndirect\n0.313103 0.813103 0.962696 Zr\n0.686897 0.186897 0.962696 Zr\n0.186897 0.313103 0.962696 Zr\n0.813103 0.686897 0.962696 Zr\n0.500000 0.500000 0.980628 Zr\n0.000000 0.000000 0.980628 Zr\n0.415101 0.299442 0.529595 Si\n0.584899 0.700558 0.529595 Si\n0.084899 0.799442 0.529595 Si\n0.915101 0.200558 0.529595 Si\n0.299442 0.584899 0.529595 Si\n0.700558 0.415101 0.529595 Si\n0.799442 0.915101 0.529595 Si\n0.200558 0.084899 0.529595 Si\n0.879954 0.379954 0.040517 Si\n0.120046 0.620046 0.040517 Si\n0.620046 0.879954 0.040517 Si\n0.379954 0.120046 0.040517 Si\n0.318569 0.427893 0.674816 N\n0.681431 0.572107 0.674816 N\n0.181431 0.927893 0.674816 N\n0.818569 0.072107 0.674816 N\n0.427893 0.681431 0.674816 N\n0.572107 0.318569 0.674816 N\n0.927893 0.818569 0.674816 N\n0.072107 0.181431 0.674816 N\n0.416398 0.281760 0.175234 N\n0.583602 0.718240 0.175234 N\n0.083602 0.781760 0.175234 N\n0.916398 0.218240 0.175234 N\n0.281760 0.583602 0.175234 N\n0.718240 0.416398 0.175234 N\n0.781760 0.916398 0.175234 N\n0.218240 0.083602 0.175234 N\n0.838300 0.338300 0.698365 N\n0.161700 0.661700 0.698365 N\n0.661700 0.838300 0.698365 N\n0.338300 0.161700 0.698365 N\n0.500000 0.000000 0.066173 N\n0.000000 0.500000 0.066173 N\n",
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{
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{
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"spacegroup": 194
},
{
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"created_at": "2022-09-04T14:44:56.639449Z",
"structure_string": "Zr6 Sn2\n1.0\n5.651281 0.000000 0.000000\n0.000000 5.651281 0.000000\n0.000000 0.000000 5.651281\nZr Sn\n6 2\ndirect\n0.500000 0.250000 0.000000 Zr\n0.500000 0.750000 0.000000 Zr\n0.250000 0.000000 0.500000 Zr\n0.750000 0.000000 0.500000 Zr\n0.000000 0.500000 0.250000 Zr\n0.000000 0.500000 0.750000 Zr\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Sn"
],
"chemical_system": "Sn-Zr",
"density": 7.2201706534417385,
"density_atomic": 0.0443250546674143,
"volume": 180.48483098389102,
"volume_molar": 13.586313215372513,
"formula_full": "Zr6 Sn2",
"formula_reduced": "Zr3Sn",
"formula_anonymous": "AB3",
"energy": -62.22556685,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.22556685,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:40.471000Z",
"spacegroup": 223
},
{
"id": "mp-1094267",
"created_at": "2022-09-04T14:41:20.765578Z",
"structure_string": "Zr6 Sn2\n1.0\n5.148362 0.000000 0.000000\n0.000000 5.725013 0.000000\n0.000000 0.000000 6.128148\nZr Sn\n6 2\ndirect\n0.000000 0.648441 0.249997 Zr\n0.000000 0.134153 0.500000 Zr\n0.000000 0.648441 0.750003 Zr\n0.500000 0.865847 0.000000 Zr\n0.500000 0.351559 0.250003 Zr\n0.500000 0.351559 0.749997 Zr\n0.000000 0.166693 0.000000 Sn\n0.500000 0.833307 0.500000 Sn\n",
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"nelements": 2,
"elements": [
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"formula_full": "Zr6 Sn2",
"formula_reduced": "Zr3Sn",
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"is_stable": null,
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"updated_at": "2021-11-28T01:35:18.771000Z",
"spacegroup": 59
}
]
}