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{
"id": "mp-1246792",
"created_at": "2022-09-04T14:48:15.995817Z",
"structure_string": "Mg4 Cu4 N4\n1.0\n7.735443 0.000000 0.000000\n0.000000 3.281087 0.000000\n0.000000 0.000000 5.517589\nMg Cu N\n4 4 4\ndirect\n0.648831 0.250000 0.416141 Mg\n0.148831 0.250000 0.083859 Mg\n0.351169 0.750000 0.583859 Mg\n0.851169 0.750000 0.916141 Mg\n0.567192 0.250000 0.871147 Cu\n0.067192 0.250000 0.628853 Cu\n0.432808 0.750000 0.128853 Cu\n0.932808 0.750000 0.371147 Cu\n0.869089 0.250000 0.179920 N\n0.369089 0.250000 0.320080 N\n0.130911 0.750000 0.820080 N\n0.630911 0.750000 0.679920 N\n",
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{
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"structure_string": "V4 Cr4 O12\n1.0\n5.118099 0.000000 0.000000\n-2.553182 -4.871956 0.000000\n0.009342 2.658242 -8.419516\nV Cr O\n4 4 12\ndirect\n0.273904 0.701368 0.425522 V\n0.780760 0.704506 0.924746 V\n0.477685 0.296314 0.826432 V\n0.722612 0.298261 0.573605 V\n0.975865 0.304572 0.324526 Cr\n0.023931 0.695106 0.675427 Cr\n0.522770 0.698704 0.173877 Cr\n0.226955 0.300574 0.075728 Cr\n0.527051 0.199014 0.276577 O\n0.025822 0.198173 0.776125 O\n0.572754 0.499455 0.626184 O\n0.933114 0.499532 0.875666 O\n0.475526 0.200549 0.026105 O\n0.970928 0.192838 0.526871 O\n0.025475 0.805754 0.472804 O\n0.524088 0.800655 0.974592 O\n0.073024 0.500277 0.125234 O\n0.424851 0.500787 0.373184 O\n0.971491 0.801587 0.223873 O\n0.471392 0.801971 0.722922 O\n",
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"spacegroup": 1
},
{
"id": "mp-1195837",
"created_at": "2022-09-04T14:48:14.998502Z",
"structure_string": "Ga40 Mo8 Au1\n1.0\n6.498973 -7.062902 0.000000\n6.498973 7.062902 0.000000\n-1.176790 0.000000 9.525565\nGa Mo Au\n40 8 1\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.265965 0.634467 0.611357 Ga\n0.611357 0.265965 0.634467 Ga\n0.634467 0.611357 0.265965 Ga\n0.734035 0.365533 0.388643 Ga\n0.388643 0.734035 0.365533 Ga\n0.365533 0.388643 0.734035 Ga\n0.675080 0.779029 0.537625 Ga\n0.537625 0.675080 0.779029 Ga\n0.779029 0.537625 0.675080 Ga\n0.324920 0.220971 0.462375 Ga\n0.462375 0.324920 0.220971 Ga\n0.220971 0.462375 0.324920 Ga\n0.778672 0.074383 0.449552 Ga\n0.449552 0.778672 0.074383 Ga\n0.074383 0.449552 0.778672 Ga\n0.221328 0.925617 0.550448 Ga\n0.550448 0.221328 0.925617 Ga\n0.925617 0.550448 0.221328 Ga\n0.968350 0.786765 0.599522 Ga\n0.599522 0.968350 0.786765 Ga\n0.786765 0.599522 0.968350 Ga\n0.031650 0.213235 0.400478 Ga\n0.400478 0.031650 0.213235 Ga\n0.213235 0.400478 0.031650 Ga\n0.055261 0.741482 0.874226 Ga\n0.874226 0.055261 0.741482 Ga\n0.741482 0.874226 0.055261 Ga\n0.944739 0.258518 0.125774 Ga\n0.125774 0.944739 0.258518 Ga\n0.258518 0.125774 0.944739 Ga\n0.125170 0.176631 0.679048 Ga\n0.679048 0.125170 0.176631 Ga\n0.176631 0.679048 0.125170 Ga\n0.874830 0.823369 0.320952 Ga\n0.320952 0.874830 0.823369 Ga\n0.823369 0.320952 0.874830 Ga\n0.799591 0.799591 0.799591 Mo\n0.200409 0.200409 0.200409 Mo\n0.291140 0.612563 0.887814 Mo\n0.887814 0.291140 0.612563 Mo\n0.612563 0.887814 0.291140 Mo\n0.708860 0.387437 0.112186 Mo\n0.112186 0.708860 0.387437 Mo\n0.387437 0.112186 0.708860 Mo\n0.000000 0.000000 0.000000 Au\n",
"nsites": 49,
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"chemical_system": "Au-Ga-Mo",
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"volume": 874.477527881878,
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"formula_full": "Ga40 Mo8 Au1",
"formula_reduced": "Ga40Mo8Au",
"formula_anonymous": "AB8C40",
"energy": -218.75711197000004,
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},
{
"id": "mp-1215969",
"created_at": "2022-09-04T14:48:16.049619Z",
"structure_string": "Yb20 Cd3 Au9\n1.0\n7.986894 0.000000 0.000000\n0.000000 7.986894 0.000000\n0.000000 0.000000 14.146899\nYb Cd Au\n20 3 9\ndirect\n0.000000 0.000000 0.753137 Yb\n0.500000 0.500000 0.248292 Yb\n0.000000 0.000000 0.246863 Yb\n0.500000 0.500000 0.751708 Yb\n0.171678 0.657790 0.108839 Yb\n0.663618 0.164198 0.612307 Yb\n0.828322 0.342210 0.108839 Yb\n0.336382 0.835802 0.612307 Yb\n0.342210 0.171678 0.108839 Yb\n0.835802 0.663618 0.612307 Yb\n0.657790 0.828322 0.108839 Yb\n0.164198 0.336382 0.612307 Yb\n0.342210 0.828322 0.891161 Yb\n0.835802 0.336382 0.387693 Yb\n0.657790 0.171678 0.891161 Yb\n0.164198 0.663618 0.387693 Yb\n0.171678 0.342210 0.891161 Yb\n0.663618 0.835802 0.387693 Yb\n0.828322 0.657790 0.891161 Yb\n0.336382 0.164198 0.387693 Yb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.634643 0.133890 0.248935 Au\n0.133890 0.634643 0.751065 Au\n0.866110 0.365357 0.751065 Au\n0.365357 0.866110 0.248935 Au\n0.365357 0.133890 0.751065 Au\n0.866110 0.634643 0.248935 Au\n0.133890 0.365357 0.248935 Au\n0.634643 0.866110 0.751065 Au\n0.500000 0.500000 0.000000 Au\n",
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"volume": 902.4374178410352,
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"formula_full": "Yb20 Cd3 Au9",
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"spacegroup": 89
},
{
"id": "mp-1014345",
"created_at": "2022-09-04T14:48:16.057730Z",
"structure_string": "Cr6 N8\n1.0\n3.818703 -6.614188 0.000000\n3.818703 6.614188 0.000000\n0.000000 0.000000 2.752898\nCr N\n6 8\ndirect\n0.523318 0.654294 0.750000 Cr\n0.130975 0.476682 0.750000 Cr\n0.345706 0.869025 0.750000 Cr\n0.476682 0.345706 0.250000 Cr\n0.869025 0.523318 0.250000 Cr\n0.654294 0.130975 0.250000 Cr\n0.638864 0.951012 0.750000 N\n0.312147 0.361136 0.750000 N\n0.048988 0.687853 0.750000 N\n0.361136 0.048988 0.250000 N\n0.687853 0.638864 0.250000 N\n0.951012 0.312147 0.250000 N\n0.666667 0.333333 0.750000 N\n0.333333 0.666667 0.250000 N\n",
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"volume": 139.06330073286114,
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"formula_full": "Cr6 N8",
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"energy": -131.74185493000002,
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},
{
"id": "mp-1182474",
"created_at": "2022-09-04T14:48:16.098767Z",
"structure_string": "Br4 O8\n1.0\n11.298888 0.000000 0.000000\n0.000000 4.431970 0.000000\n0.000000 0.481236 4.992389\nBr O\n4 8\ndirect\n0.846085 0.843363 0.874364 Br\n0.346085 0.156637 0.625636 Br\n0.153915 0.156637 0.125636 Br\n0.653915 0.843363 0.374364 Br\n0.667497 0.455865 0.435838 O\n0.167497 0.544135 0.064162 O\n0.332503 0.544135 0.564162 O\n0.832503 0.455865 0.935838 O\n0.496722 0.637436 0.967817 O\n0.996722 0.362564 0.532183 O\n0.503278 0.362564 0.032183 O\n0.003278 0.637436 0.467817 O\n",
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"volume": 250.0005322790057,
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"formula_full": "Br4 O8",
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{
"id": "mp-21590",
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"structure_string": "Na12 Fe4 C8 S2 O32\n1.0\n0.000000 7.058822 7.058822\n7.058822 0.000000 7.058822\n7.058822 7.058822 0.000000\nNa Fe C S O\n12 4 8 2 32\ndirect\n0.033653 0.033653 0.466347 Na\n0.466347 0.033653 0.466347 Na\n0.466347 0.033653 0.033653 Na\n0.033653 0.466347 0.466347 Na\n0.033653 0.466347 0.033653 Na\n0.466347 0.466347 0.033653 Na\n0.783653 0.783653 0.216347 Na\n0.783653 0.216347 0.783653 Na\n0.783653 0.216347 0.216347 Na\n0.216347 0.216347 0.783653 Na\n0.216347 0.783653 0.216347 Na\n0.216347 0.783653 0.783653 Na\n0.625000 0.625000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.844447 0.844447 0.466660 C\n0.405553 0.405553 0.783340 C\n0.405553 0.405553 0.405553 C\n0.783340 0.405553 0.405553 C\n0.405553 0.783340 0.405553 C\n0.844447 0.844447 0.844447 C\n0.466660 0.844447 0.844447 C\n0.844447 0.466660 0.844447 C\n0.000000 0.000000 0.000000 S\n0.250000 0.250000 0.250000 S\n0.785708 0.429306 0.264012 O\n0.429306 0.785708 0.520974 O\n0.264012 0.785708 0.429306 O\n0.520974 0.785708 0.264012 O\n0.820694 0.985988 0.464292 O\n0.464292 0.729026 0.820694 O\n0.985988 0.820694 0.729026 O\n0.729026 0.985988 0.820694 O\n0.429306 0.520974 0.264012 O\n0.785708 0.264012 0.520974 O\n0.264012 0.520974 0.785708 O\n0.816226 0.061258 0.061258 O\n0.520974 0.429306 0.785708 O\n0.785708 0.520974 0.429306 O\n0.429306 0.264012 0.785708 O\n0.520974 0.264012 0.429306 O\n0.188742 0.433774 0.188742 O\n0.433774 0.188742 0.188742 O\n0.729026 0.820694 0.464292 O\n0.188742 0.188742 0.433774 O\n0.061258 0.816226 0.061258 O\n0.188742 0.188742 0.188742 O\n0.061258 0.061258 0.061258 O\n0.061258 0.061258 0.816226 O\n0.729026 0.464292 0.985988 O\n0.985988 0.464292 0.820694 O\n0.820694 0.464292 0.729026 O\n0.464292 0.820694 0.985988 O\n0.820694 0.729026 0.985988 O\n0.464292 0.985988 0.729026 O\n0.985988 0.729026 0.464292 O\n0.264012 0.429306 0.520974 O\n",
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{
"id": "mp-1028398",
"created_at": "2022-09-04T14:48:14.988914Z",
"structure_string": "Mg14 Co1 W1\n1.0\n6.238297 0.105909 0.000000\n-3.027428 5.243659 0.000000\n0.000000 0.000000 9.850439\nMg Co W\n14 1 1\ndirect\n0.167967 0.333983 0.625000 Mg\n0.168504 0.834251 0.625000 Mg\n0.664136 0.335508 0.125000 Mg\n0.663122 0.330547 0.625000 Mg\n0.664136 0.828627 0.125000 Mg\n0.663122 0.832574 0.625000 Mg\n0.326309 0.163686 0.354727 Mg\n0.326309 0.163686 0.895273 Mg\n0.326309 0.662624 0.354727 Mg\n0.326309 0.662624 0.895273 Mg\n0.853326 0.176663 0.361619 Mg\n0.853326 0.176663 0.888381 Mg\n0.846528 0.673265 0.370893 Mg\n0.846528 0.673265 0.879107 Mg\n0.158028 0.329013 0.125000 Co\n0.146039 0.823019 0.125000 W\n",
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{
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"structure_string": "Fe24 N9\n1.0\n8.111237 4.306781 0.000000\n-8.111237 4.306781 0.000000\n0.000000 0.002516 4.684170\nFe N\n24 9\ndirect\n0.915613 0.832617 0.672355 Fe\n0.666382 0.083728 0.165936 Fe\n0.834669 0.912622 0.161977 Fe\n0.831160 0.420098 0.336619 Fe\n0.419498 0.332913 0.662840 Fe\n0.579902 0.168840 0.663381 Fe\n0.749525 0.998291 0.665660 Fe\n0.748904 0.498509 0.828405 Fe\n0.916272 0.333617 0.834064 Fe\n0.580792 0.667069 0.835430 Fe\n0.169200 0.583067 0.160698 Fe\n0.332931 0.419208 0.164570 Fe\n0.501491 0.251096 0.171595 Fe\n0.500295 0.748607 0.326045 Fe\n0.330520 0.914356 0.329137 Fe\n0.667087 0.580502 0.337160 Fe\n0.085644 0.669480 0.670863 Fe\n0.251393 0.499705 0.673955 Fe\n0.247027 0.001988 0.838531 Fe\n0.087378 0.165331 0.838023 Fe\n0.416933 0.830800 0.839302 Fe\n0.998012 0.752973 0.161469 Fe\n0.001709 0.250475 0.334340 Fe\n0.167383 0.084387 0.327645 Fe\n0.878674 0.121326 0.000000 N\n0.958328 0.542033 0.994372 N\n0.788040 0.211960 0.500000 N\n0.708099 0.790899 0.500832 N\n0.541329 0.458671 0.000000 N\n0.457967 0.041672 0.005628 N\n0.295143 0.704857 0.500000 N\n0.121832 0.878168 0.500000 N\n0.209101 0.291901 0.499168 N\n",
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{
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"elements": [
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{
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{
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"structure_string": "Ba2 Mg12 Sb2\n1.0\n5.394820 0.000000 0.000000\n0.000000 6.680354 0.000000\n0.000000 0.000000 12.307267\nBa Mg Sb\n2 12 2\ndirect\n0.500000 0.000000 0.172793 Ba\n0.500000 0.500000 0.672793 Ba\n0.500000 0.247687 0.421200 Mg\n0.500000 0.752313 0.421200 Mg\n0.000000 0.734817 0.073447 Mg\n0.000000 0.265183 0.073447 Mg\n0.000000 0.000000 0.350110 Mg\n0.000000 0.500000 0.334301 Mg\n0.500000 0.747687 0.921200 Mg\n0.500000 0.252313 0.921200 Mg\n0.000000 0.234817 0.573447 Mg\n0.000000 0.765183 0.573447 Mg\n0.000000 0.500000 0.850110 Mg\n0.000000 0.000000 0.834301 Mg\n0.500000 0.500000 0.153500 Sb\n0.500000 0.000000 0.653500 Sb\n",
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"elements": [
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],
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"density": 3.0318453542701524,
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"volume": 443.5453782518748,
"volume_molar": 16.694329383001453,
"formula_full": "Ba2 Mg12 Sb2",
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]
}