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{
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"structure_string": "Th1 Mn12\n1.0\n-4.193452 4.193452 2.358170\n4.193452 -4.193452 2.358170\n4.193452 4.193452 -2.358170\nTh Mn\n1 12\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.367547 0.000000 0.367547 Mn\n0.000000 0.632453 0.632453 Mn\n0.000000 0.367547 0.367547 Mn\n0.632453 0.000000 0.632453 Mn\n0.267516 0.500000 0.767516 Mn\n0.500000 0.732484 0.232484 Mn\n0.500000 0.267516 0.767516 Mn\n0.732484 0.500000 0.232484 Mn\n",
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{
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"structure_string": "Er8 Pt4\n1.0\n4.744690 0.000000 0.000000\n0.000000 7.093912 0.000000\n0.000000 0.000000 8.717672\nEr Pt\n8 4\ndirect\n0.750000 0.644045 0.420374 Er\n0.250000 0.355955 0.579626 Er\n0.750000 0.144045 0.079626 Er\n0.250000 0.855955 0.920374 Er\n0.750000 0.510428 0.832355 Er\n0.250000 0.489572 0.167645 Er\n0.750000 0.010428 0.667645 Er\n0.250000 0.989572 0.332355 Er\n0.750000 0.240838 0.405939 Pt\n0.250000 0.759162 0.594061 Pt\n0.750000 0.740838 0.094061 Pt\n0.250000 0.259162 0.905939 Pt\n",
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{
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{
"id": "mp-975912",
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"structure_string": "Mo3 H1\n1.0\n-1.777021 1.777021 4.390509\n1.777021 -1.777021 4.390509\n1.777021 1.777021 -4.390509\nMo H\n3 1\ndirect\n0.750000 0.250000 0.500000 Mo\n0.250000 0.750000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.000000 0.000000 0.000000 H\n",
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{
"id": "mp-29771",
"created_at": "2022-09-04T14:39:29.561841Z",
"structure_string": "Mg2 C4\n1.0\n3.950777 0.000000 0.000000\n0.000000 3.950777 0.000000\n0.000000 0.000000 4.987089\nMg C\n2 4\ndirect\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.887655 0.887655 0.000000 C\n0.612345 0.387655 0.500000 C\n0.112345 0.112345 0.000000 C\n0.387655 0.612345 0.500000 C\n",
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{
"id": "mp-1075362",
"created_at": "2022-09-04T14:39:20.515657Z",
"structure_string": "Mg10 Si12\n1.0\n1.980685 14.443456 0.000000\n-1.980685 14.443456 0.000000\n0.000000 0.627801 7.080855\nMg Si\n10 12\ndirect\n0.078448 0.078448 0.743527 Mg\n0.832128 0.832128 0.031687 Mg\n0.961663 0.961663 0.271523 Mg\n0.247942 0.247942 0.860923 Mg\n0.656218 0.656218 0.903690 Mg\n0.537432 0.537432 0.076694 Mg\n0.354644 0.354644 0.734360 Mg\n0.289453 0.289453 0.342246 Mg\n0.615970 0.615970 0.413102 Mg\n0.498460 0.498460 0.592273 Mg\n0.048504 0.048504 0.373965 Si\n0.106099 0.106099 0.111613 Si\n0.797413 0.797413 0.649464 Si\n0.857635 0.857635 0.385259 Si\n0.409639 0.409639 0.422526 Si\n0.173157 0.173157 0.592620 Si\n0.732303 0.732303 0.166188 Si\n0.428064 0.428064 0.988923 Si\n0.983516 0.983516 0.897501 Si\n0.181892 0.181892 0.223657 Si\n0.722637 0.722637 0.533242 Si\n0.922834 0.922834 0.685018 Si\n",
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{
"id": "mp-1214283",
"created_at": "2022-09-04T14:39:28.713417Z",
"structure_string": "C40 Cl32\n1.0\n7.777979 0.000000 0.000000\n0.000000 9.929241 0.000000\n0.000000 7.390667 18.438372\nC Cl\n40 32\ndirect\n0.888131 0.742298 0.345781 C\n0.111869 0.257702 0.654219 C\n0.388131 0.257702 0.154219 C\n0.611869 0.742298 0.845781 C\n0.869773 0.876890 0.192741 C\n0.130227 0.123110 0.807259 C\n0.369773 0.123110 0.307259 C\n0.630227 0.876890 0.692741 C\n0.864781 0.892160 0.313996 C\n0.135219 0.107840 0.686004 C\n0.364781 0.107840 0.186004 C\n0.635219 0.892160 0.813996 C\n0.357856 0.817554 0.376556 C\n0.642144 0.182446 0.623444 C\n0.857856 0.182446 0.123444 C\n0.142144 0.817554 0.876556 C\n0.317373 0.905677 0.416362 C\n0.682627 0.094323 0.583638 C\n0.817373 0.094323 0.083638 C\n0.182627 0.905677 0.916362 C\n0.925763 0.661076 0.302253 C\n0.074237 0.338924 0.697747 C\n0.425763 0.338924 0.197747 C\n0.574237 0.661076 0.802253 C\n0.821333 0.943734 0.117822 C\n0.178667 0.056266 0.882178 C\n0.321333 0.056266 0.382178 C\n0.678667 0.943734 0.617822 C\n0.918222 0.727053 0.227149 C\n0.081778 0.272947 0.772851 C\n0.418222 0.272947 0.272851 C\n0.581778 0.727053 0.727149 C\n0.378558 0.878934 0.301483 C\n0.621442 0.121066 0.698517 C\n0.878558 0.121066 0.198517 C\n0.121442 0.878934 0.801483 C\n0.870850 0.966050 0.236394 C\n0.129150 0.033950 0.763606 C\n0.370850 0.033950 0.263606 C\n0.629150 0.966050 0.736394 C\n0.876960 0.366562 0.078136 Cl\n0.123040 0.633438 0.921864 Cl\n0.376960 0.633438 0.421864 Cl\n0.623040 0.366562 0.578136 Cl\n0.983091 0.481787 0.343104 Cl\n0.016909 0.518213 0.656896 Cl\n0.483091 0.518213 0.156896 Cl\n0.516909 0.481787 0.843104 Cl\n0.747864 0.844050 0.068950 Cl\n0.252136 0.155950 0.931050 Cl\n0.247864 0.155950 0.431050 Cl\n0.752136 0.844050 0.568950 Cl\n0.426211 0.760818 0.258974 Cl\n0.573789 0.239182 0.741026 Cl\n0.926211 0.239182 0.241026 Cl\n0.073789 0.760818 0.758974 Cl\n0.814163 0.978957 0.372018 Cl\n0.185837 0.021043 0.627982 Cl\n0.314163 0.021043 0.127982 Cl\n0.685837 0.978957 0.872018 Cl\n0.989883 0.627999 0.177765 Cl\n0.010117 0.372001 0.822235 Cl\n0.489883 0.372001 0.322235 Cl\n0.510117 0.627999 0.677765 Cl\n0.234888 0.825547 0.006402 Cl\n0.765112 0.174453 0.993598 Cl\n0.734888 0.174453 0.493598 Cl\n0.265112 0.825547 0.506402 Cl\n0.876804 0.654002 0.438161 Cl\n0.123196 0.345998 0.561839 Cl\n0.376804 0.345998 0.061839 Cl\n0.623196 0.654002 0.938161 Cl\n",
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{
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"structure_string": "Y2 Co4\n1.0\n0.000000 3.564412 3.564412\n3.564412 0.000000 3.564412\n3.564412 3.564412 0.000000\nY Co\n2 4\ndirect\n0.250000 0.250000 0.250000 Y\n0.000000 0.000000 0.000000 Y\n0.625000 0.625000 0.125000 Co\n0.625000 0.125000 0.625000 Co\n0.125000 0.625000 0.625000 Co\n0.625000 0.625000 0.625000 Co\n",
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{
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"structure_string": "Hf6 Rh10\n1.0\n4.302740 0.000000 0.000000\n0.000000 5.617735 0.000000\n0.000000 0.000000 10.922352\nHf Rh\n6 10\ndirect\n0.500000 0.156307 0.645518 Hf\n0.500000 0.843693 0.354482 Hf\n0.500000 0.656307 0.854482 Hf\n0.500000 0.343693 0.145518 Hf\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Hf\n0.500000 0.182725 0.892717 Rh\n0.500000 0.817275 0.107283 Rh\n0.500000 0.682725 0.607283 Rh\n0.500000 0.317275 0.392717 Rh\n0.000000 0.398875 0.742106 Rh\n0.000000 0.601125 0.257894 Rh\n0.000000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.000000 0.101125 0.242106 Rh\n0.000000 0.898875 0.757894 Rh\n",
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{
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{
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"structure_string": "Si10 C10\n1.0\n1.547327 -2.680050 0.000000\n1.547327 2.680050 0.000000\n0.000000 0.000000 25.309100\nSi C\n10 10\ndirect\n0.000000 0.000000 0.199918 Si\n0.000000 0.000000 0.399954 Si\n0.333333 0.666667 0.299981 Si\n0.000000 0.000000 0.599959 Si\n0.333333 0.666667 0.999969 Si\n0.333333 0.666667 0.699980 Si\n0.666667 0.333333 0.899905 Si\n0.000000 0.000000 0.800023 Si\n0.666667 0.333333 0.100016 Si\n0.666667 0.333333 0.499970 Si\n0.333333 0.666667 0.775181 C\n0.333333 0.666667 0.075178 C\n0.000000 0.000000 0.674890 C\n0.000000 0.000000 0.274928 C\n0.666667 0.333333 0.174989 C\n0.666667 0.333333 0.575178 C\n0.000000 0.000000 0.474889 C\n0.666667 0.333333 0.974912 C\n0.333333 0.666667 0.375176 C\n0.000000 0.000000 0.875004 C\n",
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],
"chemical_system": "C-Si",
"density": 3.1719082414716797,
"density_atomic": 0.0952792429933393,
"volume": 209.9093083831296,
"volume_molar": 6.320517009587272,
"formula_full": "Si10 C10",
"formula_reduced": "SiC",
"formula_anonymous": "AB",
"energy": -150.61535921,
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"updated_at": "2021-11-28T01:34:40.468000Z",
"spacegroup": 156
},
{
"id": "mp-1245265",
"created_at": "2022-09-04T14:39:26.469855Z",
"structure_string": "Al40 O60\n1.0\n10.228564 -0.166195 -0.194543\n-0.173723 10.336687 -0.372295\n-0.195591 -0.378990 10.678776\nAl O\n40 60\ndirect\n0.666734 0.628269 0.640163 Al\n0.920036 0.608554 0.504139 Al\n0.457123 0.844769 0.682060 Al\n0.769584 0.635365 0.071594 Al\n0.881907 0.522184 0.249466 Al\n0.219459 0.721559 0.543815 Al\n0.143531 0.474786 0.665971 Al\n0.966875 0.231901 0.514032 Al\n0.408327 0.363605 0.244999 Al\n0.749151 0.189810 0.818236 Al\n0.500217 0.713642 0.418138 Al\n0.272323 0.742020 0.834503 Al\n0.689125 0.255881 0.359622 Al\n0.994792 0.904377 0.572183 Al\n0.720913 0.938699 0.002954 Al\n0.953229 0.679023 0.802170 Al\n0.383176 0.123408 0.140293 Al\n0.062471 0.142322 0.724326 Al\n0.584435 0.720918 0.883450 Al\n0.581390 0.118523 0.572904 Al\n0.607850 0.410455 0.818679 Al\n0.060188 0.335995 0.084341 Al\n0.930644 0.373657 0.813073 Al\n0.960893 0.823645 0.296277 Al\n0.241916 0.801058 0.294987 Al\n0.442900 0.409944 0.504835 Al\n0.966285 0.079533 0.955595 Al\n0.760664 0.318820 0.064774 Al\n0.753683 0.902173 0.728198 Al\n0.290245 0.007536 0.547488 Al\n0.878149 0.075914 0.193175 Al\n0.436625 0.641762 0.113453 Al\n0.606526 0.958385 0.292547 Al\n0.375777 0.349223 0.979501 Al\n0.276579 0.061243 0.850773 Al\n0.412096 0.901047 0.038070 Al\n0.221114 0.149458 0.370176 Al\n0.351519 0.249539 0.678445 Al\n0.022623 0.790931 0.032394 Al\n0.139278 0.435158 0.376368 Al\n0.244479 0.970728 0.371848 O\n0.287101 0.215219 0.241967 O\n0.765293 0.351282 0.749327 O\n0.942452 0.776491 0.456802 O\n0.525014 0.285350 0.631733 O\n0.929983 0.193095 0.821930 O\n0.091706 0.260202 0.403828 O\n0.228242 0.113178 0.681304 O\n0.655226 0.288811 0.930984 O\n0.064524 0.509409 0.514266 O\n0.468553 0.262167 0.104095 O\n0.919863 0.865329 0.711742 O\n0.982085 0.074857 0.578205 O\n0.753124 0.480426 0.134179 O\n0.104414 0.759973 0.889759 O\n0.699680 0.066095 0.694752 O\n0.769816 0.229940 0.208023 O\n0.916921 0.372829 0.989989 O\n0.653197 0.577921 0.794765 O\n0.164552 0.881962 0.578997 O\n0.616769 0.098356 0.406541 O\n0.781475 0.082983 0.944549 O\n0.342102 0.741348 0.012863 O\n0.739758 0.820501 0.869721 O\n0.546072 0.570210 0.516217 O\n0.306752 0.028784 0.014844 O\n0.844870 0.628905 0.649516 O\n0.023214 0.517140 0.787628 O\n0.103528 0.803850 0.185423 O\n0.102770 0.053308 0.861683 O\n0.723448 0.972462 0.170890 O\n0.314842 0.437764 0.380012 O\n0.539598 0.344741 0.364202 O\n0.822242 0.520603 0.394734 O\n0.810243 0.266406 0.476181 O\n0.998716 0.170887 0.106595 O\n0.928248 0.933796 0.041229 O\n0.173367 0.681657 0.386296 O\n0.397357 0.484112 0.135138 O\n0.459762 0.980772 0.193340 O\n0.398394 0.722777 0.266365 O\n0.369022 0.214180 0.846121 O\n0.202384 0.342823 0.004994 O\n0.460309 0.453807 0.886374 O\n0.386202 0.771421 0.530948 O\n0.442324 0.710072 0.783572 O\n0.203593 0.648302 0.687600 O\n0.869960 0.693166 0.208616 O\n0.602470 0.675757 0.048339 O\n0.620350 0.819479 0.372745 O\n0.325641 0.904369 0.791234 O\n0.457995 0.001749 0.610924 O\n0.047456 0.308556 0.664590 O\n0.629670 0.800385 0.646513 O\n0.303368 0.405891 0.631012 O\n0.038722 0.443935 0.230423 O\n0.552231 0.903110 0.956259 O\n0.896230 0.667909 0.966725 O\n0.333963 0.174956 0.498639 O\n0.946301 0.991924 0.314682 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0049154224875028,
"density_atomic": 0.08873968701310173,
"volume": 1126.8915111818658,
"volume_molar": 6.7862993015863085,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.21942962,
"energy_per_atom": -7.6621942962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -724.99942962,
"band_gap": 3.3393,
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"is_magnetic": false,
"total_magnetization": 0.0080097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.940000Z",
"spacegroup": 1
}
]
}