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{
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{
"id": "mp-1205839",
"created_at": "2022-09-04T14:48:22.984765Z",
"structure_string": "Dy4 Mg3 Co2\n1.0\n3.699139 0.000000 0.000000\n0.000000 7.441973 0.000000\n0.000000 2.753237 7.659303\nDy Mg Co\n4 3 2\ndirect\n0.500000 0.901873 0.225879 Dy\n0.500000 0.098127 0.774121 Dy\n0.500000 0.397241 0.319761 Dy\n0.500000 0.602759 0.680239 Dy\n0.000000 0.707046 0.001306 Mg\n0.000000 0.292954 0.998694 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.647665 0.395333 Co\n0.000000 0.352335 0.604667 Co\n",
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{
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"nsites": 20,
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"elements": [
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"Re",
"N"
],
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"formula_full": "Y4 Re4 N12",
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"updated_at": "2021-11-28T01:39:16.424000Z",
"spacegroup": 62
},
{
"id": "mp-1226166",
"created_at": "2022-09-04T14:48:24.590478Z",
"structure_string": "Cr1 Pd1\n1.0\n4.450122 -1.339164 0.000000\n4.450122 1.339164 0.000000\n4.047131 0.000000 2.284224\nCr Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 2,
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"density": 9.662156011264067,
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"volume": 27.225406267684296,
"volume_molar": 8.197761439609053,
"formula_full": "Cr1 Pd1",
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"formula_anonymous": "AB",
"energy": -14.30496941,
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"updated_at": "2021-11-28T01:39:31.499000Z",
"spacegroup": 166
},
{
"id": "mp-1224027",
"created_at": "2022-09-04T14:48:22.986738Z",
"structure_string": "K7 Se4 N1 O16\n1.0\n0.000000 0.000000 6.021673\n7.917975 -0.020519 0.000000\n-0.027970 10.715274 0.000000\nK Se N O\n7 4 1 16\ndirect\n0.250000 0.489215 0.790122 K\n0.250000 0.985609 0.700482 K\n0.750000 0.516591 0.215746 K\n0.750000 0.998552 0.295571 K\n0.250000 0.174993 0.085403 K\n0.750000 0.333243 0.580053 K\n0.750000 0.825336 0.916157 K\n0.250000 0.727443 0.074249 Se\n0.250000 0.230001 0.423955 Se\n0.750000 0.274412 0.923574 Se\n0.750000 0.775391 0.582184 Se\n0.250000 0.665104 0.405556 N\n0.250000 0.791409 0.924031 O\n0.250000 0.295131 0.572934 O\n0.750000 0.208245 0.072585 O\n0.750000 0.692811 0.437448 O\n0.019423 0.807013 0.139591 O\n0.480861 0.294227 0.351033 O\n0.521998 0.198644 0.852290 O\n0.972270 0.705094 0.660841 O\n0.978002 0.198644 0.852290 O\n0.527730 0.705094 0.660841 O\n0.480577 0.807013 0.139591 O\n0.019139 0.294227 0.351033 O\n0.250000 0.516935 0.080318 O\n0.250000 0.018051 0.418014 O\n0.750000 0.485117 0.916594 O\n0.750000 0.986454 0.577514 O\n",
"nsites": 28,
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"elements": [
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"N",
"O"
],
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"density_atomic": 0.05480578392052067,
"volume": 510.894982190303,
"volume_molar": 10.988148201170349,
"formula_full": "K7 Se4 N1 O16",
"formula_reduced": "K7Se4NO16",
"formula_anonymous": "AB4C7D16",
"energy": -149.76489105,
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"spacegroup": 6
},
{
"id": "mp-1222897",
"created_at": "2022-09-04T14:48:22.986765Z",
"structure_string": "Li4 Al4 Cr2 Sb2 O16\n1.0\n2.921648 5.031072 0.000000\n-2.921648 5.031072 0.000000\n0.000000 0.042196 9.554767\nLi Al Cr Sb O\n4 4 2 2 16\ndirect\n0.668482 0.668482 0.444322 Li\n0.332345 0.332345 0.947958 Li\n0.000209 0.000209 0.035488 Li\n0.998317 0.998317 0.529886 Li\n0.829763 0.829763 0.758951 Al\n0.170810 0.659555 0.258835 Al\n0.659555 0.170810 0.258835 Al\n0.170623 0.170623 0.258982 Al\n0.830199 0.339784 0.758498 Cr\n0.339784 0.830199 0.758498 Cr\n0.668148 0.668148 0.034966 Sb\n0.333464 0.333464 0.528954 Sb\n0.990258 0.990258 0.849250 O\n0.999835 0.999835 0.340444 O\n0.836513 0.328596 0.146711 O\n0.328596 0.836513 0.146711 O\n0.836130 0.836130 0.147852 O\n0.157726 0.669604 0.641566 O\n0.669604 0.157726 0.641566 O\n0.162630 0.162630 0.637158 O\n0.676003 0.676003 0.653662 O\n0.334108 0.334108 0.159193 O\n0.522567 0.965910 0.887594 O\n0.965910 0.522567 0.887594 O\n0.516821 0.516821 0.890525 O\n0.481526 0.036661 0.382462 O\n0.036661 0.481526 0.382462 O\n0.483204 0.483204 0.383275 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"Sb",
"O"
],
"chemical_system": "Al-Cr-Li-O-Sb",
"density": 4.369867598265706,
"density_atomic": 0.09968263537345848,
"volume": 280.891450101602,
"volume_molar": 6.041313752829869,
"formula_full": "Li4 Al4 Cr2 Sb2 O16",
"formula_reduced": "Li2Al2CrSbO8",
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"energy": -204.58961842,
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"updated_at": "2021-11-28T01:39:06.492000Z",
"spacegroup": 8
},
{
"id": "mp-1238496",
"created_at": "2022-09-04T14:48:23.005377Z",
"structure_string": "Al8 H72 S4 O60\n1.0\n15.806477 0.000000 0.000000\n0.000000 7.540983 0.000000\n0.000000 4.145022 11.029779\nAl H S O\n8 72 4 60\ndirect\n0.953062 0.343168 0.976207 Al\n0.453062 0.656832 0.523793 Al\n0.046938 0.656832 0.023793 Al\n0.546938 0.343168 0.476207 Al\n0.965863 0.927482 0.127836 Al\n0.465863 0.072518 0.372164 Al\n0.034137 0.072518 0.872164 Al\n0.534137 0.927482 0.627836 Al\n0.098371 0.139636 0.056135 H\n0.598371 0.860364 0.443865 H\n0.901629 0.860364 0.943865 H\n0.401629 0.139636 0.556135 H\n0.936225 0.349747 0.762631 H\n0.436225 0.650253 0.737369 H\n0.063775 0.650253 0.237369 H\n0.563775 0.349747 0.262631 H\n0.840818 0.136597 0.123381 H\n0.340818 0.863403 0.376619 H\n0.159182 0.863403 0.876619 H\n0.659182 0.136597 0.623381 H\n0.042709 0.604174 0.818651 H\n0.542709 0.395826 0.681349 H\n0.957291 0.395826 0.181349 H\n0.457291 0.604174 0.318651 H\n0.831875 0.610144 0.904483 H\n0.331875 0.389856 0.595517 H\n0.168125 0.389856 0.095517 H\n0.668125 0.610144 0.404483 H\n0.797151 0.404787 0.907280 H\n0.297151 0.595213 0.592720 H\n0.202849 0.595213 0.092720 H\n0.702849 0.404787 0.407280 H\n0.817487 0.750984 0.173589 H\n0.317487 0.249016 0.326411 H\n0.182513 0.249016 0.826411 H\n0.682513 0.750984 0.673589 H\n0.880912 0.660347 0.289344 H\n0.380912 0.339653 0.210656 H\n0.119088 0.339653 0.710656 H\n0.619088 0.660347 0.789344 H\n0.966908 0.062999 0.305377 H\n0.466908 0.937001 0.194623 H\n0.033092 0.937001 0.694623 H\n0.533092 0.062999 0.805377 H\n0.038397 0.901833 0.339468 H\n0.538397 0.098167 0.160532 H\n0.961603 0.098167 0.660532 H\n0.461603 0.901833 0.839468 H\n0.762661 0.206578 0.264956 H\n0.262661 0.793422 0.235044 H\n0.237339 0.793422 0.735044 H\n0.737339 0.206578 0.764956 H\n0.702721 0.177933 0.160535 H\n0.202721 0.822067 0.339465 H\n0.297279 0.822067 0.839465 H\n0.797279 0.177933 0.660535 H\n0.673339 0.661848 0.124722 H\n0.173339 0.338152 0.375278 H\n0.326661 0.338152 0.875278 H\n0.826661 0.661848 0.624722 H\n0.692406 0.874687 0.106560 H\n0.192406 0.125313 0.393440 H\n0.307594 0.125313 0.893440 H\n0.807594 0.874687 0.606560 H\n0.782945 0.929114 0.827385 H\n0.282945 0.070886 0.672615 H\n0.217055 0.070886 0.172615 H\n0.717055 0.929114 0.327385 H\n0.767000 0.804583 0.968301 H\n0.267000 0.195417 0.531699 H\n0.233000 0.195417 0.031699 H\n0.733000 0.804583 0.468301 H\n0.912271 0.520703 0.553187 H\n0.412271 0.479297 0.946813 H\n0.087729 0.479297 0.446813 H\n0.587729 0.520703 0.053187 H\n0.962662 0.622580 0.630935 H\n0.462662 0.377420 0.869065 H\n0.037338 0.377420 0.369065 H\n0.537338 0.622580 0.130935 H\n0.875226 0.296649 0.428656 S\n0.375226 0.703351 0.071344 S\n0.124774 0.703351 0.571344 S\n0.624774 0.296649 0.928656 S\n0.789965 0.286444 0.378347 O\n0.289965 0.713556 0.121653 O\n0.210035 0.713556 0.621653 O\n0.710035 0.286444 0.878347 O\n0.891560 0.494792 0.423864 O\n0.391560 0.505208 0.076136 O\n0.108440 0.505208 0.576136 O\n0.608440 0.494792 0.923864 O\n0.942279 0.246919 0.354752 O\n0.442279 0.753081 0.145248 O\n0.057721 0.753081 0.645248 O\n0.557721 0.246919 0.854752 O\n0.879758 0.165252 0.557567 O\n0.379758 0.834748 0.942433 O\n0.120242 0.834748 0.442433 O\n0.620242 0.165252 0.057567 O\n0.041104 0.128156 0.023181 O\n0.541104 0.871844 0.476819 O\n0.958896 0.871844 0.976819 O\n0.458896 0.128156 0.523181 O\n0.953043 0.258417 0.842596 O\n0.453043 0.741583 0.657404 O\n0.046957 0.741583 0.157404 O\n0.546957 0.258417 0.342596 O\n0.893704 0.131749 0.079813 O\n0.393704 0.868251 0.420187 O\n0.106296 0.868251 0.920187 O\n0.606296 0.131749 0.579813 O\n0.023457 0.553961 0.902581 O\n0.523457 0.446039 0.597419 O\n0.976543 0.446039 0.097419 O\n0.476543 0.553961 0.402581 O\n0.847476 0.474234 0.920292 O\n0.347476 0.525766 0.579708 O\n0.152524 0.525766 0.079708 O\n0.652524 0.474234 0.420292 O\n0.874990 0.758797 0.206327 O\n0.374990 0.241203 0.293673 O\n0.125010 0.241203 0.793673 O\n0.625010 0.758797 0.706327 O\n0.993429 0.964010 0.279371 O\n0.493429 0.035990 0.220629 O\n0.006571 0.035990 0.720629 O\n0.506571 0.964010 0.779371 O\n0.751808 0.127624 0.214217 O\n0.251808 0.872376 0.285783 O\n0.248192 0.872376 0.785783 O\n0.748192 0.127624 0.714217 O\n0.720834 0.758847 0.108299 O\n0.220834 0.241153 0.391701 O\n0.279166 0.241153 0.891701 O\n0.779166 0.758847 0.608299 O\n0.805270 0.820780 0.898051 O\n0.305270 0.179220 0.601949 O\n0.194730 0.179220 0.101949 O\n0.694730 0.820780 0.398051 O\n0.912839 0.542550 0.632535 O\n0.412839 0.457450 0.867465 O\n0.087161 0.457450 0.367465 O\n0.587161 0.542550 0.132535 O\n",
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{
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"structure_string": "H24 N8 Cl8\n1.0\n8.583808 0.000000 0.000000\n0.000000 8.583808 0.000000\n0.000000 0.000000 8.583808\nH N Cl\n24 8 8\ndirect\n0.163915 0.179631 0.721740 H\n0.163915 0.320369 0.221740 H\n0.179631 0.721740 0.163915 H\n0.179631 0.778260 0.663915 H\n0.221740 0.163915 0.320369 H\n0.221740 0.336085 0.820369 H\n0.278260 0.663915 0.320369 H\n0.278260 0.836085 0.820369 H\n0.320369 0.221740 0.163915 H\n0.320369 0.278260 0.663915 H\n0.336085 0.820369 0.221740 H\n0.336085 0.679631 0.721740 H\n0.663915 0.179631 0.778260 H\n0.663915 0.320369 0.278260 H\n0.679631 0.721740 0.336085 H\n0.679631 0.778260 0.836085 H\n0.721740 0.163915 0.179631 H\n0.721740 0.336085 0.679631 H\n0.778260 0.663915 0.179631 H\n0.778260 0.836085 0.679631 H\n0.820369 0.221740 0.336085 H\n0.820369 0.278260 0.836085 H\n0.836085 0.679631 0.778260 H\n0.836085 0.820369 0.278260 H\n0.240914 0.759086 0.259086 N\n0.240914 0.740914 0.759086 N\n0.259086 0.259086 0.259086 N\n0.259086 0.240914 0.759086 N\n0.740914 0.740914 0.740914 N\n0.740914 0.759086 0.240914 N\n0.759086 0.240914 0.740914 N\n0.759086 0.259086 0.240914 N\n0.075306 0.924694 0.424694 Cl\n0.075306 0.575306 0.924694 Cl\n0.424694 0.075306 0.924694 Cl\n0.424694 0.424694 0.424694 Cl\n0.575306 0.575306 0.575306 Cl\n0.575306 0.924694 0.075306 Cl\n0.924694 0.075306 0.575306 Cl\n0.924694 0.424694 0.075306 Cl\n",
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{
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{
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}