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{
"id": "mp-12979",
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"structure_string": "Sn1 O2\n1.0\n0.000000 2.574150 2.574150\n2.574150 0.000000 2.574150\n2.574150 2.574150 0.000000\nSn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
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{
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"created_at": "2022-09-04T14:39:06.856592Z",
"structure_string": "Sr8 Bi6\n1.0\n-5.112441 5.112441 5.112441\n5.112441 -5.112441 5.112441\n5.112441 5.112441 -5.112441\nSr Bi\n8 6\ndirect\n0.500000 0.000000 0.645601 Sr\n0.145601 0.500000 0.000000 Sr\n0.354399 0.354399 0.354399 Sr\n0.000000 0.145601 0.500000 Sr\n0.854399 0.854399 0.854399 Sr\n0.000000 0.645601 0.500000 Sr\n0.500000 0.000000 0.145601 Sr\n0.645601 0.500000 0.000000 Sr\n0.875000 0.250000 0.125000 Bi\n0.125000 0.875000 0.250000 Bi\n0.375000 0.625000 0.750000 Bi\n0.250000 0.125000 0.875000 Bi\n0.750000 0.375000 0.625000 Bi\n0.625000 0.750000 0.375000 Bi\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.073176866625354,
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"volume": 534.4965650654334,
"volume_molar": 22.991525361146703,
"formula_full": "Sr8 Bi6",
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"formula_anonymous": "A3B4",
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"updated_at": "2021-11-28T01:34:30.544000Z",
"spacegroup": 220
},
{
"id": "mp-20354",
"created_at": "2022-09-04T14:39:06.861225Z",
"structure_string": "Mg2 Mn2 Ge2\n1.0\n3.900794 0.000000 0.000000\n0.000000 3.900794 0.000000\n0.000000 0.000000 6.556196\nMg Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.168037 Mg\n0.500000 0.000000 0.831963 Mg\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.261688 Ge\n0.000000 0.500000 0.738312 Ge\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.056271995545813,
"density_atomic": 0.060144135947259376,
"volume": 99.76034912632917,
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"formula_full": "Mg2 Mn2 Ge2",
"formula_reduced": "MgMnGe",
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"updated_at": "2021-11-28T01:34:31.576000Z",
"spacegroup": 129
},
{
"id": "mp-1223625",
"created_at": "2022-09-04T14:39:06.862771Z",
"structure_string": "K1 Ba3 Fe8 As8\n1.0\n2.806638 -0.001615 6.589319\n-2.806376 -8.256051 0.001918\n5.610212 -5.503153 0.002745\nK Ba Fe As\n1 3 8 8\ndirect\n-0.000000 -0.000000 -0.000000 K\n-0.000045 0.493560 0.753385 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.000045 0.506440 0.246615 Ba\n0.500309 0.625244 0.313074 Fe\n0.500541 0.625329 0.813522 Fe\n0.499761 0.124789 0.062336 Fe\n0.499701 0.124817 0.562456 Fe\n0.499691 0.374756 0.686926 Fe\n0.499459 0.374671 0.186478 Fe\n0.500299 0.875183 0.437544 Fe\n0.500239 0.875211 0.937664 Fe\n0.302800 0.327076 0.509596 As\n0.302118 0.327587 0.011251 As\n0.300525 0.823643 0.263955 As\n0.300956 0.823853 0.762739 As\n0.697200 0.672924 0.490404 As\n0.697882 0.672413 0.988749 As\n0.699044 0.176147 0.237261 As\n0.699475 0.176357 0.736045 As\n",
"nsites": 20,
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"elements": [
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],
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"updated_at": "2021-11-28T01:34:41.314000Z",
"spacegroup": 2
},
{
"id": "mp-1032803",
"created_at": "2022-09-04T14:39:06.863172Z",
"structure_string": "Mg6 Mn1 Zn1 O8\n1.0\n8.600243 0.000000 0.000000\n0.000000 4.310000 0.000000\n0.000000 0.000000 4.310000\nMg Mn Zn O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252236 0.000000 0.500000 Mg\n0.747764 0.000000 0.500000 Mg\n0.252236 0.500000 0.000000 Mg\n0.747764 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.000000 Zn\n0.254599 0.000000 0.000000 O\n0.745401 0.000000 0.000000 O\n0.249581 0.500000 0.500000 O\n0.750419 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"Zn",
"O"
],
"chemical_system": "Mg-Mn-O-Zn",
"density": 4.097036901498088,
"density_atomic": 0.10015086852505177,
"volume": 159.75897399229999,
"volume_molar": 6.013068931592561,
"formula_full": "Mg6 Mn1 Zn1 O8",
"formula_reduced": "Mg6MnZnO8",
"formula_anonymous": "ABC6D8",
"energy": -103.28203811,
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"updated_at": "2021-11-28T01:34:25.324000Z",
"spacegroup": 123
},
{
"id": "mp-1200481",
"created_at": "2022-09-04T14:39:06.863318Z",
"structure_string": "Yb4 Si16 H144 C48 N8 Cl4\n1.0\n9.532482 0.000000 0.000000\n-4.325584 11.746872 0.000000\n-2.225826 -3.536439 25.595315\nYb Si H C N Cl\n4 16 144 48 8 4\ndirect\n0.909418 0.307329 0.176052 Yb\n0.090582 0.692671 0.823948 Yb\n0.136279 0.345470 0.320621 Yb\n0.863721 0.654530 0.679379 Yb\n0.861545 0.082257 0.089658 Si\n0.138455 0.917743 0.910342 Si\n0.638427 0.017237 0.171874 Si\n0.361573 0.982763 0.828126 Si\n0.995666 0.575029 0.135493 Si\n0.004334 0.424971 0.864507 Si\n0.660811 0.415447 0.103170 Si\n0.339189 0.584553 0.896830 Si\n0.497121 0.500845 0.355979 Si\n0.502879 0.499155 0.644021 Si\n0.314515 0.659216 0.366622 Si\n0.685485 0.340784 0.633378 Si\n0.958851 0.222884 0.421203 Si\n0.041149 0.777116 0.578797 Si\n0.087973 0.060730 0.360501 Si\n0.912027 0.939269 0.639499 Si\n0.954764 0.287521 0.067757 H\n0.045236 0.712479 0.932243 H\n0.099914 0.257619 0.106381 H\n0.900086 0.742381 0.893619 H\n0.050405 0.203400 0.039514 H\n0.949595 0.796600 0.960486 H\n0.912921 0.915018 0.122963 H\n0.087079 0.084982 0.877037 H\n0.001548 0.951688 0.066608 H\n0.998452 0.048312 0.933392 H\n0.080382 0.037239 0.128442 H\n0.919618 0.962761 0.871558 H\n0.647170 0.059507 0.020739 H\n0.352830 0.940493 0.979261 H\n0.790905 0.020485 0.993967 H\n0.209095 0.979515 0.006033 H\n0.661318 0.923771 0.028292 H\n0.338682 0.076229 0.971708 H\n0.404624 0.994650 0.110637 H\n0.595376 0.005350 0.889363 H\n0.480577 0.887048 0.091919 H\n0.519423 0.112952 0.908081 H\n0.381050 0.877925 0.147247 H\n0.618950 0.122075 0.852753 H\n0.559659 0.163187 0.227620 H\n0.440341 0.836813 0.772380 H\n0.482039 0.020118 0.241611 H\n0.517961 0.979882 0.758389 H\n0.672644 0.104072 0.264826 H\n0.327356 0.895928 0.735174 H\n0.599921 0.826907 0.200196 H\n0.400079 0.173093 0.799804 H\n0.771233 0.872770 0.172311 H\n0.228767 0.127230 0.827689 H\n0.763726 0.932882 0.236513 H\n0.236274 0.067118 0.763487 H\n0.947843 0.661283 0.221489 H\n0.052157 0.338717 0.778511 H\n0.092719 0.760633 0.192836 H\n0.907281 0.239367 0.807164 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C\n0.626926 0.577145 0.309440 C\n0.373074 0.422855 0.690560 C\n0.393830 0.727709 0.436486 C\n0.606170 0.272291 0.563514 C\n0.114823 0.655794 0.357669 C\n0.885177 0.344206 0.642331 C\n0.417694 0.761022 0.321550 C\n0.582306 0.238978 0.678450 C\n0.989600 0.380991 0.427001 C\n0.010400 0.619009 0.572999 C\n0.747003 0.144055 0.406571 C\n0.252997 0.855945 0.593429 C\n0.020482 0.190759 0.487469 C\n0.979518 0.809241 0.512531 C\n0.246069 0.055362 0.409075 C\n0.753931 0.944638 0.590925 C\n0.912954 0.934677 0.366271 C\n0.087046 0.065323 0.633729 C\n0.142793 0.036918 0.293428 C\n0.857207 0.963082 0.706572 C\n0.775388 0.113964 0.142418 N\n0.224612 0.886036 0.857582 N\n0.845422 0.445247 0.130568 N\n0.154578 0.554753 0.869432 N\n0.327661 0.524176 0.354610 N\n0.672339 0.475824 0.645390 N\n0.061369 0.191826 0.372875 N\n0.938631 0.808174 0.627125 N\n0.166821 0.292323 0.220754 Cl\n0.833179 0.707677 0.779246 Cl\n0.885544 0.368032 0.275655 Cl\n0.114456 0.631968 0.724345 Cl\n",
"nsites": 224,
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"elements": [
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],
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"formula_full": "Yb4 Si16 H144 C48 N8 Cl4",
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"spacegroup": 2
},
{
"id": "mp-980664",
"created_at": "2022-09-04T14:39:06.865530Z",
"structure_string": "U2 Bi2 Sb2\n1.0\n4.419651 0.000000 0.000000\n0.000000 4.419651 0.000000\n0.000000 0.000000 8.824009\nU Bi Sb\n2 2 2\ndirect\n0.000000 0.500000 0.293504 U\n0.500000 0.000000 0.706496 U\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.000000 0.500000 0.647001 Sb\n0.500000 0.000000 0.352999 Sb\n",
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