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{
"id": "mp-15186",
"created_at": "2022-09-04T14:42:28.459042Z",
"structure_string": "Er2 Cu4 O8\n1.0\n-2.828249 2.828249 4.799633\n2.828249 -2.828249 4.799633\n2.828249 2.828249 -4.799633\nEr Cu O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Er\n0.250000 0.750000 0.500000 Er\n0.375000 0.125000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.875000 0.625000 0.750000 Cu\n0.875000 0.125000 0.250000 Cu\n0.903800 0.347595 0.145962 O\n0.201632 0.757837 0.854038 O\n0.846200 0.902405 0.354038 O\n0.548368 0.492163 0.645962 O\n0.507837 0.153800 0.056205 O\n0.097595 0.451632 0.943795 O\n0.652405 0.798368 0.556205 O\n0.242163 0.096200 0.443795 O\n",
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{
"id": "mp-1175696",
"created_at": "2022-09-04T14:42:28.438378Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.890506 5.178853 0.000000\n-2.890506 5.178853 0.000000\n0.000000 1.478516 9.600178\nLi Mn Co O\n9 2 5 16\ndirect\n0.501161 0.253756 0.757403 Li\n0.000686 0.751992 0.753035 Li\n0.127926 0.387621 0.993966 Li\n0.612379 0.872074 0.006034 Li\n0.746244 0.498839 0.242597 Li\n0.248008 0.999314 0.246965 Li\n0.379338 0.620662 0.500000 Li\n0.877676 0.122324 0.500000 Li\n0.621805 0.378195 0.000000 Li\n0.004395 0.249450 0.753589 Mn\n0.750550 0.995605 0.246411 Mn\n0.501150 0.742623 0.758650 Co\n0.121177 0.878823 0.000000 Co\n0.257377 0.498850 0.241350 Co\n0.876618 0.619024 0.499959 Co\n0.380976 0.123382 0.500041 Co\n0.706360 0.430515 0.632462 O\n0.200375 0.948935 0.633033 O\n0.304456 0.599073 0.879407 O\n0.846308 0.074623 0.869772 O\n0.920862 0.697040 0.134740 O\n0.441979 0.188155 0.138948 O\n0.576123 0.823904 0.370506 O\n0.073699 0.315383 0.387099 O\n0.302960 0.079138 0.865260 O\n0.811845 0.558021 0.861052 O\n0.925377 0.153692 0.130228 O\n0.400927 0.695544 0.120593 O\n0.569485 0.293640 0.367538 O\n0.051065 0.799625 0.366967 O\n0.176096 0.423877 0.629494 O\n0.684617 0.926301 0.612901 O\n",
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],
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -206.72838593,
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"spacegroup": 5
},
{
"id": "mp-1246541",
"created_at": "2022-09-04T14:42:28.446449Z",
"structure_string": "Zn2 Pb4 N4\n1.0\n-0.000000 -3.646731 0.000000\n-6.607816 0.000000 0.000000\n0.000000 0.000000 -11.482204\nZn Pb N\n2 4 4\ndirect\n0.750000 0.381910 0.750000 Zn\n0.250000 0.618090 0.250000 Zn\n0.750000 0.731310 0.986405 Pb\n0.750000 0.731310 0.513595 Pb\n0.250000 0.268690 0.013595 Pb\n0.250000 0.268690 0.486405 Pb\n0.750000 0.397161 0.590644 N\n0.750000 0.397161 0.909356 N\n0.250000 0.602839 0.409356 N\n0.250000 0.602839 0.090644 N\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.0954253676644985,
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"volume": 276.68583674831274,
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"formula_full": "Zn2 Pb4 N4",
"formula_reduced": "Zn(PbN)2",
"formula_anonymous": "AB2C2",
"energy": -48.41510126,
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{
"id": "mp-1196592",
"created_at": "2022-09-04T14:42:28.449898Z",
"structure_string": "Mg4 B16 H80 N8\n1.0\n5.301314 0.000000 0.000000\n0.000000 13.477124 0.000000\n0.000000 0.000000 14.044659\nMg B H N\n4 16 80 8\ndirect\n0.188686 0.504014 0.871178 Mg\n0.688686 0.995986 0.128822 Mg\n0.311314 0.495986 0.371178 Mg\n0.811314 0.004014 0.628822 Mg\n0.499704 0.393966 0.254273 B\n0.999704 0.106034 0.745727 B\n0.000296 0.606034 0.754273 B\n0.500296 0.893966 0.245727 B\n0.538754 0.098306 0.002941 B\n0.038754 0.401694 0.997059 B\n0.961246 0.901694 0.502941 B\n0.461246 0.598306 0.497059 B\n0.452036 0.368763 0.766045 B\n0.952036 0.131237 0.233955 B\n0.047964 0.631237 0.266045 B\n0.547964 0.868763 0.733955 B\n0.092082 0.369999 0.466969 B\n0.592082 0.130001 0.533031 B\n0.407918 0.630001 0.966969 B\n0.907918 0.869999 0.033031 B\n0.406389 0.223851 0.836996 H\n0.906389 0.276149 0.163004 H\n0.093611 0.776149 0.336996 H\n0.593611 0.723851 0.663004 H\n0.701459 0.246117 0.808372 H\n0.201459 0.253883 0.191628 H\n0.798541 0.753883 0.308372 H\n0.298541 0.746117 0.691628 H\n0.575786 0.300472 0.901695 H\n0.075786 0.199528 0.098305 H\n0.924214 0.699528 0.401695 H\n0.424214 0.800472 0.598305 H\n0.036400 0.442258 0.606801 H\n0.536400 0.057742 0.393199 H\n0.463600 0.557742 0.106801 H\n0.963600 0.942258 0.893199 H\n0.794115 0.372965 0.575052 H\n0.294115 0.127035 0.424948 H\n0.705885 0.627035 0.075052 H\n0.205885 0.872965 0.924948 H\n0.055043 0.320347 0.614446 H\n0.555043 0.179653 0.385554 H\n0.444957 0.679653 0.114446 H\n0.944957 0.820347 0.885554 H\n0.267654 0.399954 0.264793 H\n0.767654 0.100046 0.735207 H\n0.232346 0.600046 0.764793 H\n0.732346 0.899954 0.235207 H\n0.561432 0.440226 0.183795 H\n0.061432 0.059774 0.816205 H\n0.938568 0.559774 0.683795 H\n0.438568 0.940226 0.316205 H\n0.615500 0.426961 0.323979 H\n0.115500 0.073039 0.676021 H\n0.884500 0.573039 0.823979 H\n0.384500 0.926961 0.176021 H\n0.553451 0.306036 0.249689 H\n0.053451 0.193964 0.750311 H\n0.946549 0.693964 0.749689 H\n0.446549 0.806036 0.250311 H\n0.571326 0.067953 0.922540 H\n0.071326 0.432047 0.077460 H\n0.928674 0.932047 0.422540 H\n0.428674 0.567953 0.577460 H\n0.749814 0.105835 0.040660 H\n0.249814 0.394165 0.959340 H\n0.750186 0.894165 0.540660 H\n0.250186 0.605835 0.459340 H\n0.440604 0.179626 0.008449 H\n0.940604 0.320374 0.991551 H\n0.059396 0.820374 0.508449 H\n0.559396 0.679626 0.491551 H\n0.401286 0.038907 0.046389 H\n0.901286 0.461093 0.953611 H\n0.098714 0.961093 0.546389 H\n0.598714 0.538907 0.453611 H\n0.230131 0.388639 0.785964 H\n0.730131 0.111361 0.214036 H\n0.269869 0.611361 0.285964 H\n0.769869 0.888639 0.714036 H\n0.594134 0.438505 0.776712 H\n0.094134 0.061495 0.223288 H\n0.905866 0.561495 0.276712 H\n0.405866 0.938505 0.723288 H\n0.446733 0.341168 0.683763 H\n0.946733 0.158832 0.316237 H\n0.053267 0.658832 0.183763 H\n0.553267 0.841168 0.816237 H\n0.323105 0.374330 0.470061 H\n0.823105 0.125670 0.529939 H\n0.176895 0.625670 0.970061 H\n0.676895 0.874330 0.029939 H\n0.023792 0.294361 0.428965 H\n0.523792 0.205639 0.571035 H\n0.476208 0.705639 0.928965 H\n0.976208 0.794361 0.071035 H\n0.997587 0.440257 0.423165 H\n0.497587 0.059743 0.576835 H\n0.502413 0.559743 0.923165 H\n0.002413 0.940257 0.076835 H\n0.538565 0.279203 0.832559 N\n0.038565 0.220797 0.167441 N\n0.961435 0.720797 0.332559 N\n0.461435 0.779203 0.667441 N\n0.986943 0.377245 0.572852 N\n0.486943 0.122755 0.427148 N\n0.513057 0.622755 0.072852 N\n0.013057 0.877245 0.927148 N\n",
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"elements": [
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],
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"density": 0.7660022855325893,
"density_atomic": 0.10762961917430337,
"volume": 1003.4412537044919,
"volume_molar": 5.595244883517891,
"formula_full": "Mg4 B16 H80 N8",
"formula_reduced": "MgB4(H10N)2",
"formula_anonymous": "AB2C4D20",
"energy": -480.23974178,
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"spacegroup": 19
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{
"id": "mp-1104215",
"created_at": "2022-09-04T14:42:28.464358Z",
"structure_string": "Ca2 Ni10 H1\n1.0\n-4.927273 0.002579 0.000000\n2.460524 4.390117 0.000000\n0.000000 0.000000 -7.807460\nCa Ni H\n2 10 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.314256 0.628482 0.000000 Ni\n0.685744 0.371518 0.000000 Ni\n0.500000 0.000000 0.756635 Ni\n0.500000 0.500000 0.743679 Ni\n0.000000 0.500000 0.743675 Ni\n0.342545 0.684946 0.500000 Ni\n0.657455 0.315054 0.500000 Ni\n0.500000 0.000000 0.243365 Ni\n0.500000 0.500000 0.256321 Ni\n0.000000 0.500000 0.256325 Ni\n0.500000 0.000000 0.000000 H\n",
"nsites": 13,
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{
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"structure_string": "Na1 Yb1 Pd6 O8\n1.0\n5.784040 0.000000 0.000000\n0.000000 5.784040 0.000000\n0.000000 0.000000 5.784040\nNa Yb Pd O\n1 1 6 8\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Yb\n0.251263 0.000000 0.500000 Pd\n0.748737 0.000000 0.500000 Pd\n0.500000 0.251263 0.000000 Pd\n0.500000 0.748737 0.000000 Pd\n0.000000 0.500000 0.251263 Pd\n0.000000 0.500000 0.748737 Pd\n0.243002 0.243002 0.243002 O\n0.756998 0.756998 0.756998 O\n0.756998 0.756998 0.243002 O\n0.756998 0.243002 0.756998 O\n0.243002 0.243002 0.756998 O\n0.243002 0.756998 0.243002 O\n0.243002 0.756998 0.756998 O\n0.756998 0.243002 0.243002 O\n",
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{
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{
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"structure_string": "Zn1 Ga1 Ag2\n1.0\n-5.108586 5.384880 7.613199\n5.108586 -5.384880 7.613199\n5.108586 5.384880 -7.613199\nZn Ga Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Ga\n0.000000 0.250816 0.250816 Ag\n0.000000 0.749184 0.749184 Ag\n",
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{
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{
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]
}