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"results": [
{
"id": "mp-1202149",
"created_at": "2022-09-04T14:40:59.388326Z",
"structure_string": "Ag4 H12 Pd2 S4 N4 O12\n1.0\n0.000000 -5.922286 0.000000\n-6.926011 0.000000 2.294223\n0.011450 0.000000 -10.769241\nAg H Pd S N O\n4 12 2 4 4 12\ndirect\n0.262056 0.558063 0.351201 Ag\n0.762056 0.441937 0.148799 Ag\n0.737944 0.441937 0.648799 Ag\n0.237944 0.558063 0.851201 Ag\n0.806694 0.150549 0.387667 H\n0.306694 0.849451 0.112333 H\n0.193306 0.849451 0.612333 H\n0.693306 0.150549 0.887667 H\n0.672973 0.976381 0.272212 H\n0.172973 0.023619 0.227788 H\n0.327027 0.023619 0.727788 H\n0.827027 0.976381 0.772212 H\n0.555407 0.193415 0.331465 H\n0.055407 0.806585 0.168535 H\n0.444593 0.806585 0.668535 H\n0.944593 0.193415 0.831465 H\n0.500000 0.000000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.765035 0.753340 0.463020 S\n0.265035 0.246660 0.036980 S\n0.234965 0.246660 0.536980 S\n0.734965 0.753340 0.963020 S\n0.651023 0.092061 0.355377 N\n0.151023 0.907939 0.144623 N\n0.348977 0.907939 0.644623 N\n0.848977 0.092061 0.855377 N\n0.652569 0.563439 0.385483 O\n0.152569 0.436561 0.114517 O\n0.347431 0.436561 0.614517 O\n0.847431 0.563439 0.885483 O\n0.966872 0.782955 0.386255 O\n0.466872 0.217045 0.113745 O\n0.033128 0.217045 0.613745 O\n0.533128 0.782955 0.886255 O\n0.840495 0.738004 0.593449 O\n0.340495 0.261996 0.906551 O\n0.159505 0.261996 0.406551 O\n0.659505 0.738004 0.093449 O\n",
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"volume_molar": 6.997968376970664,
"formula_full": "Ag4 H12 Pd2 S4 N4 O12",
"formula_reduced": "Ag2H6PdS2(NO3)2",
"formula_anonymous": "AB2C2D2E6F6",
"energy": -207.55196284,
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"energy_uncorrected": -197.86396284,
"band_gap": 1.8949,
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"updated_at": "2021-11-28T01:35:20.699000Z",
"spacegroup": 14
},
{
"id": "mp-1233858",
"created_at": "2022-09-04T14:41:23.533967Z",
"structure_string": "K1 Mg1 Ni2 H3 Se2 O10\n1.0\n4.485196 3.317553 -2.297292\n4.485398 -3.318305 -2.298016\n0.699872 -0.000908 -8.360926\nK Mg Ni H Se O\n1 1 2 3 2 10\ndirect\n0.504622 0.504777 0.563984 K\n0.452468 0.452478 0.242153 Mg\n0.985293 0.499268 0.021231 Ni\n0.499166 0.985349 0.021291 Ni\n0.755775 0.755666 0.703708 H\n0.208549 0.208609 0.244303 H\n0.588702 0.588449 0.875457 H\n0.893284 0.893347 0.270972 Se\n0.098447 0.098457 0.749581 Se\n0.777223 0.777236 0.507270 O\n0.230199 0.230255 0.519019 O\n0.221418 0.808178 0.239995 O\n0.808211 0.221444 0.239975 O\n0.778323 0.190103 0.810295 O\n0.190094 0.778363 0.810299 O\n0.696135 0.695958 0.847635 O\n0.310063 0.310070 0.125070 O\n0.684950 0.684949 0.170702 O\n0.200553 0.200524 0.859726 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
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"Ni",
"H",
"Se",
"O"
],
"chemical_system": "H-K-Mg-Ni-O-Se",
"density": 3.4979084663857414,
"density_atomic": 0.07977093361508654,
"volume": 238.181993602826,
"volume_molar": 7.549292063019147,
"formula_full": "K1 Mg1 Ni2 H3 Se2 O10",
"formula_reduced": "KMgNi2H3(SeO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -107.42485241,
"energy_per_atom": -5.653939600526316,
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"energy_uncorrected": -95.47285241,
"band_gap": 1.1218000000000004,
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"updated_at": "2021-11-28T01:35:20.950000Z",
"spacegroup": 8
},
{
"id": "mp-1233619",
"created_at": "2022-09-04T14:39:31.285285Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.485610 0.379626 -0.875580\n-1.177751 7.130441 -2.811579\n0.532385 -0.169126 10.086412\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.223838 0.859982 0.074512 Sr\n0.788711 0.193582 0.967021 Sr\n0.226497 0.696640 0.737336 Mg\n0.001229 0.300446 0.596328 Zn\n0.910721 0.630587 0.335843 Zn\n0.540225 0.828619 0.494197 Sn\n0.408290 0.204262 0.495675 Sn\n0.360098 0.397492 0.236678 P\n0.690291 0.616405 0.769057 P\n0.783372 0.957407 0.255828 P\n0.212073 0.048778 0.749412 P\n0.952996 0.639343 0.843423 O\n0.629821 0.437781 0.217532 O\n0.629704 0.774770 0.716184 O\n0.989341 0.157942 0.733363 O\n0.484114 0.608075 0.857383 O\n0.197789 0.854567 0.610258 O\n0.803663 0.135223 0.399527 O\n0.187177 0.977001 0.872901 O\n0.345544 0.226301 0.282961 O\n0.805885 0.004182 0.122151 O\n0.186599 0.359358 0.100117 O\n0.272096 0.573865 0.363325 O\n0.686761 0.425291 0.629105 O\n0.543616 0.843510 0.241722 O\n0.995576 0.830427 0.265323 O\n0.453497 0.158907 0.770338 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.943856640639451,
"density_atomic": 0.06766738060226918,
"volume": 399.0105684554099,
"volume_molar": 8.899621510985535,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -184.84561373,
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"updated_at": "2021-11-28T01:34:29.517000Z",
"spacegroup": 1
},
{
"id": "mp-1177762",
"created_at": "2022-09-04T14:41:21.910975Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n6.976435 0.000000 0.000000\n-3.442557 6.573418 0.000000\n-0.224948 -0.252339 7.979966\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.442329 0.188614 0.827402 Li\n0.944213 0.188324 0.327100 Li\n0.055787 0.811676 0.672900 Li\n0.557671 0.811386 0.172598 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.483411 0.763018 0.840742 P\n0.980951 0.762055 0.340878 P\n0.019049 0.237945 0.659122 P\n0.516589 0.236982 0.159258 P\n0.981960 0.390434 0.767443 O\n0.808129 0.087234 0.560415 O\n0.694493 0.913225 0.939185 O\n0.325707 0.656525 0.982996 O\n0.519185 0.611940 0.730001 O\n0.823252 0.658297 0.483328 O\n0.102698 0.113096 0.769197 O\n0.600369 0.110307 0.267378 O\n0.399631 0.889693 0.732622 O\n0.897302 0.886904 0.230803 O\n0.176748 0.341703 0.516672 O\n0.480815 0.388060 0.269999 O\n0.674293 0.343475 0.017004 O\n0.305507 0.086775 0.060815 O\n0.191871 0.912766 0.439585 O\n0.018040 0.609566 0.232557 O\n0.973532 0.739666 0.899421 F\n0.527477 0.265300 0.601716 F\n0.472523 0.734700 0.398284 F\n0.026468 0.260334 0.100579 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
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"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163666074269417,
"density_atomic": 0.08744281605497302,
"volume": 365.95344756374766,
"volume_molar": 6.886947415113023,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.08830802,
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},
{
"id": "mp-1227584",
"created_at": "2022-09-04T14:39:31.746708Z",
"structure_string": "Ca8 Al9 Fe3 Si12 H4 O52\n1.0\n5.694421 0.000000 0.000000\n0.000000 8.993386 0.000000\n0.000000 0.132281 18.591482\nCa Al Fe Si H O\n8 9 3 12 4 52\ndirect\n0.000000 0.895855 0.709751 Ca\n0.000000 0.394549 0.210542 Ca\n0.500000 0.605028 0.790158 Ca\n0.500000 0.105286 0.289891 Ca\n0.000000 0.181255 0.576844 Ca\n0.000000 0.681687 0.076908 Ca\n0.500000 0.318185 0.923270 Ca\n0.500000 0.818333 0.424228 Ca\n0.749457 0.249256 0.749578 Al\n0.749907 0.750025 0.250153 Al\n0.250543 0.249256 0.749578 Al\n0.250093 0.750025 0.250153 Al\n0.749471 0.502823 0.501031 Al\n0.750079 0.000067 0.000073 Al\n0.249921 0.000067 0.000073 Al\n0.250529 0.502823 0.501031 Al\n0.500000 0.676380 0.614579 Al\n0.500000 0.181039 0.111829 Fe\n0.000000 0.818873 0.888335 Fe\n0.000000 0.319916 0.388779 Fe\n0.000000 0.526578 0.658164 Si\n0.000000 0.024323 0.159477 Si\n0.500000 0.975706 0.840612 Si\n0.500000 0.475653 0.340969 Si\n0.000000 0.814721 0.523596 Si\n0.000000 0.314479 0.022988 Si\n0.500000 0.685611 0.977022 Si\n0.500000 0.185856 0.477266 Si\n0.500000 0.041180 0.636555 Si\n0.500000 0.548565 0.137534 Si\n0.000000 0.451252 0.862335 Si\n0.000000 0.951561 0.362689 Si\n0.500000 0.393204 0.663413 H\n0.500000 0.892721 0.163603 H\n0.000000 0.107607 0.836131 H\n0.000000 0.607258 0.336388 H\n0.500000 0.496845 0.566407 O\n0.500000 0.985811 0.064112 O\n0.000000 0.014141 0.935770 O\n0.000000 0.514964 0.436436 O\n0.763796 0.626771 0.675111 O\n0.768785 0.125822 0.178732 O\n0.269012 0.874045 0.820988 O\n0.268732 0.374346 0.321332 O\n0.730988 0.874045 0.820988 O\n0.731268 0.374346 0.321332 O\n0.236204 0.626771 0.675111 O\n0.231215 0.125822 0.178732 O\n0.000000 0.468854 0.572562 O\n0.000000 0.969449 0.072960 O\n0.500000 0.030485 0.927010 O\n0.500000 0.530629 0.427553 O\n0.500000 0.368028 0.715076 O\n0.500000 0.868448 0.215311 O\n0.000000 0.131958 0.784396 O\n0.000000 0.631402 0.284652 O\n0.500000 0.863584 0.648009 O\n0.500000 0.372909 0.153809 O\n0.000000 0.627037 0.845645 O\n0.000000 0.127480 0.346486 O\n0.000000 0.926400 0.589220 O\n0.000000 0.424784 0.089150 O\n0.500000 0.575372 0.910748 O\n0.500000 0.075815 0.410933 O\n0.000000 0.364645 0.702792 O\n0.000000 0.862304 0.202934 O\n0.500000 0.137791 0.797217 O\n0.500000 0.637386 0.297115 O\n0.754336 0.713877 0.521094 O\n0.755493 0.212381 0.019313 O\n0.255347 0.787593 0.980477 O\n0.257294 0.289302 0.481738 O\n0.744653 0.787593 0.980477 O\n0.742706 0.289302 0.481738 O\n0.245664 0.713877 0.521094 O\n0.244507 0.212381 0.019313 O\n0.734823 0.120070 0.670771 O\n0.737142 0.625531 0.170150 O\n0.237310 0.374463 0.829641 O\n0.237165 0.874677 0.329857 O\n0.762690 0.374463 0.829641 O\n0.762835 0.874677 0.329857 O\n0.265177 0.120070 0.670771 O\n0.262858 0.625531 0.170150 O\n0.500000 0.079949 0.550055 O\n0.500000 0.580591 0.050202 O\n0.000000 0.419539 0.949657 O\n0.000000 0.918640 0.449849 O\n",
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],
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"volume": 952.1093205606959,
"volume_molar": 6.515609485595991,
"formula_full": "Ca8 Al9 Fe3 Si12 H4 O52",
"formula_reduced": "Ca8Al9Fe3Si12(HO13)4",
"formula_anonymous": "A3B4C8D9E12F52",
"energy": -686.3200717599999,
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},
{
"id": "mp-1201334",
"created_at": "2022-09-04T14:41:25.507815Z",
"structure_string": "Ni1 H20 Pd1 C4 N4 O12\n1.0\n7.190677 0.000000 0.000000\n0.000000 7.451019 0.000000\n3.595339 3.725510 7.517082\nNi H Pd C N O\n1 20 1 4 4 12\ndirect\n0.500000 0.000000 0.000000 Ni\n0.030816 0.704837 0.167982 H\n0.801202 0.127181 0.167982 H\n0.969184 0.872819 0.832018 H\n0.198798 0.295163 0.832018 H\n0.788293 0.672313 0.200876 H\n0.010831 0.126811 0.200876 H\n0.211707 0.873189 0.799124 H\n0.989169 0.327687 0.799124 H\n0.879769 0.484103 0.313582 H\n0.806650 0.202315 0.313582 H\n0.120231 0.797685 0.686418 H\n0.193350 0.515897 0.686418 H\n0.204954 0.321788 0.370971 H\n0.424075 0.307241 0.370971 H\n0.795046 0.692759 0.629029 H\n0.575925 0.678212 0.629029 H\n0.448835 0.593290 0.108544 H\n0.442621 0.298166 0.108544 H\n0.551165 0.701834 0.891456 H\n0.557379 0.406710 0.891456 H\n0.000000 0.500000 0.000000 Pd\n0.571663 0.172586 0.638845 C\n0.789493 0.188570 0.638845 C\n0.428337 0.811430 0.361155 C\n0.210507 0.827414 0.361155 C\n0.913291 0.603186 0.191646 N\n0.895063 0.205169 0.191646 N\n0.086709 0.794831 0.808354 N\n0.104937 0.396814 0.808354 N\n0.567617 0.232615 0.490418 O\n0.941965 0.276967 0.490418 O\n0.432383 0.723033 0.509582 O\n0.058035 0.767385 0.509582 O\n0.415736 0.098823 0.791111 O\n0.793153 0.110066 0.791111 O\n0.584264 0.889934 0.208889 O\n0.206847 0.901177 0.208889 O\n0.354813 0.354813 0.290374 O\n0.645187 0.645187 0.709626 O\n0.500000 0.723303 0.000000 O\n0.500000 0.276697 0.000000 O\n",
"nsites": 42,
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"elements": [
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"C",
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"formula_full": "Ni1 H20 Pd1 C4 N4 O12",
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"spacegroup": 23
},
{
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}
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}