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{
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{
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"structure_string": "Th3 Pd5\n1.0\n3.850822 -6.669819 0.000000\n3.850822 6.669819 0.000000\n0.000000 0.000000 3.466552\nTh Pd\n3 5\ndirect\n0.728626 0.000000 0.000000 Th\n0.271374 0.271374 0.000000 Th\n0.000000 0.728626 0.000000 Th\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.359475 0.000000 0.500000 Pd\n0.640525 0.640525 0.500000 Pd\n0.000000 0.359475 0.500000 Pd\n",
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{
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"structure_string": "Mg2 Ge4\n1.0\n1.849846 5.521485 0.000000\n-1.849846 5.521485 0.000000\n0.000000 3.217625 6.007774\nMg Ge\n2 4\ndirect\n0.184714 0.184714 0.349253 Mg\n0.815286 0.815286 0.650747 Mg\n0.119610 0.119610 0.985440 Ge\n0.880390 0.880390 0.014560 Ge\n0.470766 0.470766 0.293621 Ge\n0.529234 0.529234 0.706379 Ge\n",
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{
"id": "mp-1075396",
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"structure_string": "Mg10 Si12\n1.0\n4.091439 0.000000 0.000000\n0.000000 7.884893 0.000000\n0.000000 1.297936 13.327329\nMg Si\n10 12\ndirect\n0.500000 0.005048 0.999034 Mg\n0.500000 0.449556 0.479548 Mg\n0.000000 0.262740 0.316467 Mg\n0.000000 0.734465 0.685520 Mg\n0.000000 0.653408 0.917880 Mg\n0.000000 0.357125 0.084279 Mg\n0.000000 0.817648 0.439247 Mg\n0.000000 0.164139 0.572170 Mg\n0.000000 0.302832 0.811726 Mg\n0.000000 0.705525 0.189922 Mg\n0.500000 0.388639 0.944887 Si\n0.500000 0.618923 0.056610 Si\n0.500000 0.891697 0.573746 Si\n0.500000 0.103634 0.430918 Si\n0.000000 0.041753 0.162669 Si\n0.000000 0.966897 0.835920 Si\n0.500000 0.326037 0.667992 Si\n0.500000 0.689718 0.332029 Si\n0.500000 0.465630 0.224279 Si\n0.500000 0.543996 0.778888 Si\n0.500000 0.032752 0.734115 Si\n0.500000 0.981466 0.265783 Si\n",
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{
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{
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"structure_string": "Zn20 S20\n1.0\n1.926786 -3.337291 0.000000\n1.926786 3.337291 0.000000\n0.000000 0.000000 63.004342\nZn S\n20 20\ndirect\n0.000000 0.000000 0.399999 Zn\n0.333333 0.666667 0.450009 Zn\n0.333333 0.666667 0.349998 Zn\n0.333333 0.666667 0.200000 Zn\n0.666667 0.333333 0.800000 Zn\n0.666667 0.333333 0.650000 Zn\n0.000000 0.000000 0.599997 Zn\n0.666667 0.333333 0.950000 Zn\n0.666667 0.333333 0.100003 Zn\n0.000000 0.000000 0.899997 Zn\n0.333333 0.666667 0.550014 Zn\n0.666667 0.333333 0.300003 Zn\n0.000000 0.000000 0.000014 Zn\n0.333333 0.666667 0.050003 Zn\n0.000000 0.000000 0.149998 Zn\n0.333333 0.666667 0.850014 Zn\n0.000000 0.000000 0.250014 Zn\n0.000000 0.000000 0.700014 Zn\n0.666667 0.333333 0.499999 Zn\n0.333333 0.666667 0.749998 Zn\n0.000000 0.000000 0.637466 S\n0.333333 0.666667 0.887494 S\n0.666667 0.333333 0.837528 S\n0.000000 0.000000 0.037495 S\n0.000000 0.000000 0.437528 S\n0.333333 0.666667 0.087497 S\n0.333333 0.666667 0.237528 S\n0.000000 0.000000 0.737494 S\n0.000000 0.000000 0.287495 S\n0.666667 0.333333 0.687528 S\n0.666667 0.333333 0.987528 S\n0.666667 0.333333 0.537528 S\n0.666667 0.333333 0.337497 S\n0.333333 0.666667 0.587494 S\n0.333333 0.666667 0.487465 S\n0.333333 0.666667 0.387467 S\n0.666667 0.333333 0.137497 S\n0.333333 0.666667 0.787466 S\n0.000000 0.000000 0.937466 S\n0.000000 0.000000 0.187467 S\n",
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{
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{
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"structure_string": "Cr28 N56\n1.0\n9.141115 0.000000 0.000000\n0.000000 13.521872 0.000000\n0.000000 4.503503 15.951166\nCr N\n28 56\ndirect\n0.184606 0.138823 0.110090 Cr\n0.815394 0.138823 0.110090 Cr\n0.815394 0.861177 0.889910 Cr\n0.184606 0.861177 0.889910 Cr\n0.814980 0.884549 0.218438 Cr\n0.185020 0.884549 0.218438 Cr\n0.185020 0.115451 0.781562 Cr\n0.814980 0.115451 0.781562 Cr\n0.312843 0.903983 0.404957 Cr\n0.687157 0.903983 0.404957 Cr\n0.687157 0.096017 0.595043 Cr\n0.312843 0.096017 0.595043 Cr\n0.814158 0.139036 0.401914 Cr\n0.185842 0.139036 0.401914 Cr\n0.185842 0.860964 0.598086 Cr\n0.814158 0.860964 0.598086 Cr\n0.313475 0.292856 0.227175 Cr\n0.686525 0.292856 0.227175 Cr\n0.686525 0.707144 0.772825 Cr\n0.313475 0.707144 0.772825 Cr\n0.812409 0.513961 0.097032 Cr\n0.187591 0.513961 0.097032 Cr\n0.187591 0.486039 0.902968 Cr\n0.812409 0.486039 0.902968 Cr\n0.686484 0.246299 0.914278 Cr\n0.313516 0.246299 0.914278 Cr\n0.313516 0.753701 0.085722 Cr\n0.686484 0.753701 0.085722 Cr\n0.000000 0.165693 0.107037 N\n0.000000 0.834307 0.892963 N\n0.000000 0.859470 0.221320 N\n0.000000 0.140530 0.778680 N\n0.500000 0.885279 0.410493 N\n0.500000 0.114721 0.589507 N\n0.000000 0.113659 0.405571 N\n0.000000 0.886341 0.594429 N\n0.500000 0.288847 0.243679 N\n0.500000 0.711153 0.756321 N\n0.000000 0.504990 0.105921 N\n0.000000 0.495010 0.894079 N\n0.500000 0.256667 0.923724 N\n0.500000 0.743333 0.076276 N\n0.237730 0.843820 0.502411 N\n0.762270 0.843820 0.502411 N\n0.762270 0.156180 0.497589 N\n0.237730 0.156180 0.497589 N\n0.247553 0.168912 0.007785 N\n0.752447 0.168912 0.007785 N\n0.752447 0.831088 0.992215 N\n0.247553 0.831088 0.992215 N\n0.263386 0.416569 0.176246 N\n0.736614 0.416569 0.176246 N\n0.736614 0.583431 0.823754 N\n0.263386 0.583431 0.823754 N\n0.272101 0.214711 0.163602 N\n0.727899 0.214711 0.163602 N\n0.727899 0.785289 0.836398 N\n0.272101 0.785289 0.836398 N\n0.210204 0.010324 0.160877 N\n0.789796 0.010324 0.160877 N\n0.789796 0.989676 0.839123 N\n0.210204 0.989676 0.839123 N\n0.279577 0.032971 0.387746 N\n0.720423 0.032971 0.387746 N\n0.720423 0.967029 0.612254 N\n0.279577 0.967029 0.612254 N\n0.725595 0.807829 0.165941 N\n0.274405 0.807829 0.165941 N\n0.274405 0.192171 0.834059 N\n0.725595 0.192171 0.834059 N\n0.762421 0.500000 0.000000 N\n0.237579 0.500000 0.000000 N\n0.754106 0.864794 0.320252 N\n0.245894 0.864794 0.320252 N\n0.245894 0.135206 0.679748 N\n0.754106 0.135206 0.679748 N\n0.759977 0.631286 0.109283 N\n0.240023 0.631286 0.109283 N\n0.240023 0.368714 0.890717 N\n0.759977 0.368714 0.890717 N\n0.779983 0.247500 0.321205 N\n0.220017 0.247500 0.321205 N\n0.220017 0.752500 0.678795 N\n0.779983 0.752500 0.678795 N\n",
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{
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"elements": [
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"chemical_system": "Se-Yb",
"density": 6.849373779834175,
"density_atomic": 0.03458072856662394,
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"formula_full": "Yb3 Se4",
"formula_reduced": "Yb3Se4",
"formula_anonymous": "A3B4",
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:47.476000Z",
"spacegroup": 65
},
{
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"elements": [
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"chemical_system": "F-Nb",
"density": 3.371714114924409,
"density_atomic": 0.05418204587090133,
"volume": 73.82519311896665,
"volume_molar": 11.114642614915017,
"formula_full": "Nb1 F3",
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"formation_energy": null,
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"energy_uncorrected": -26.21522776,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:51.111000Z",
"spacegroup": 221
},
{
"id": "mp-1187156",
"created_at": "2022-09-04T14:39:21.322922Z",
"structure_string": "Sr3 Th1\n1.0\n-2.874393 2.874393 5.567190\n2.874393 -2.874393 5.567190\n2.874393 2.874393 -5.567190\nSr Th\n3 1\ndirect\n0.750000 0.250000 0.500000 Sr\n0.250000 0.750000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.000000 0.000000 Th\n",
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"elements": [
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],
"chemical_system": "Sr-Th",
"density": 4.466594440209873,
"density_atomic": 0.02174060690080118,
"volume": 183.98750404031236,
"volume_molar": 27.699966185295747,
"formula_full": "Sr3 Th1",
"formula_reduced": "Sr3Th",
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"energy": -10.86311225,
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"band_gap": 0.0,
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"total_magnetization": 2.1384051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.941000Z",
"spacegroup": 139
}
]
}