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{
"id": "mp-23084",
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{
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"formula_full": "Tm3 In3 Rh3",
"formula_reduced": "TmInRh",
"formula_anonymous": "ABC",
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},
{
"id": "mp-1200274",
"created_at": "2022-09-04T14:40:35.395355Z",
"structure_string": "Na4 Sr2 P4 H32 S12 O16\n1.0\n-7.475368 -4.722486 0.000000\n7.475368 -4.722486 0.000000\n1.384902 4.722486 13.107028\nNa Sr P H S O\n4 2 4 32 12 16\ndirect\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.437839 0.187839 0.250000 Na\n0.562161 0.812161 0.750000 Na\n0.999056 0.749056 0.250000 Sr\n0.000944 0.250944 0.750000 Sr\n0.602379 0.961259 0.042951 P\n0.418308 0.559428 0.457049 P\n0.397621 0.038741 0.957049 P\n0.581692 0.440572 0.542951 P\n0.610977 0.690217 0.195061 H\n0.995156 0.415916 0.304939 H\n0.389023 0.309783 0.804939 H\n0.004844 0.584084 0.695061 H\n0.643388 0.642093 0.298621 H\n0.843472 0.344767 0.201379 H\n0.356612 0.357907 0.701379 H\n0.156528 0.655233 0.798621 H\n0.033535 0.036135 0.124257 H\n0.411877 0.909278 0.375743 H\n0.966465 0.963865 0.875743 H\n0.588123 0.090722 0.624257 H\n0.124139 0.940400 0.080301 H\n0.360099 0.043838 0.419699 H\n0.875861 0.059600 0.919699 H\n0.639901 0.956162 0.580301 H\n0.701390 0.471538 0.049284 H\n0.922254 0.652105 0.450716 H\n0.298610 0.528462 0.950716 H\n0.077746 0.347895 0.549284 H\n0.754569 0.648715 0.021144 H\n0.127570 0.733425 0.478856 H\n0.245431 0.351285 0.978856 H\n0.872430 0.266575 0.521144 H\n0.223274 0.567774 0.217040 H\n0.850735 0.006235 0.282960 H\n0.776726 0.432226 0.782960 H\n0.149265 0.993765 0.717040 H\n0.306763 0.729692 0.171808 H\n0.057884 0.134955 0.328192 H\n0.693237 0.270308 0.828192 H\n0.942116 0.865045 0.671808 H\n0.549222 0.738376 0.952939 S\n0.285437 0.596282 0.547061 S\n0.450778 0.261624 0.047061 S\n0.714563 0.403718 0.452939 S\n0.849234 0.157185 0.062780 S\n0.594405 0.786454 0.437220 S\n0.150766 0.842815 0.937220 S\n0.405595 0.213546 0.562780 S\n0.569435 0.940545 0.181184 S\n0.259361 0.388251 0.318816 S\n0.430565 0.059455 0.818816 S\n0.740639 0.611749 0.681184 S\n0.667232 0.629854 0.234271 O\n0.895583 0.432961 0.265729 O\n0.332768 0.370146 0.765729 O\n0.104417 0.567039 0.734271 O\n0.109146 0.980172 0.144620 O\n0.335553 0.964526 0.355380 O\n0.890854 0.019828 0.855380 O\n0.664447 0.035474 0.644620 O\n0.808238 0.581113 0.054623 O\n0.026490 0.753615 0.445377 O\n0.191762 0.418887 0.945377 O\n0.973510 0.246385 0.554623 O\n0.192038 0.641289 0.174875 O\n0.966415 0.017163 0.325125 O\n0.807962 0.358711 0.825125 O\n0.033585 0.982837 0.674875 O\n",
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"elements": [
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"P",
"H",
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],
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"density": 1.9094208249898112,
"density_atomic": 0.07564157462117391,
"volume": 925.4170124111259,
"volume_molar": 7.961416443483525,
"formula_full": "Na4 Sr2 P4 H32 S12 O16",
"formula_reduced": "Na2SrP2H16(S3O4)2",
"formula_anonymous": "AB2C2D6E8F16",
"energy": -356.09950643,
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"spacegroup": 15
},
{
"id": "mp-21097",
"created_at": "2022-09-04T14:40:32.148036Z",
"structure_string": "K2 La2 Ge2 Se8\n1.0\n7.125784 0.000000 0.000000\n0.000000 6.999672 0.000000\n0.000000 2.787531 8.768728\nK La Ge Se\n2 2 2 8\ndirect\n0.491658 0.258039 0.936626 K\n0.991658 0.741961 0.063374 K\n0.502935 0.233104 0.445866 La\n0.002935 0.766896 0.554134 La\n0.470930 0.782590 0.317169 Ge\n0.970930 0.217410 0.682831 Ge\n0.917733 0.418322 0.425426 Se\n0.417733 0.581678 0.574574 Se\n0.744838 0.987419 0.283605 Se\n0.244838 0.012581 0.716395 Se\n0.727859 0.971074 0.730522 Se\n0.227859 0.028926 0.269478 Se\n0.467426 0.582063 0.153187 Se\n0.967426 0.417937 0.846813 Se\n",
"nsites": 14,
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"elements": [
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"La",
"Ge",
"Se"
],
"chemical_system": "Ge-K-La-Se",
"density": 4.301496982686799,
"density_atomic": 0.03200966238129821,
"volume": 437.3679370070321,
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"formula_full": "K2 La2 Ge2 Se8",
"formula_reduced": "KLaGeSe4",
"formula_anonymous": "ABCD4",
"energy": -69.8131283,
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"updated_at": "2021-11-28T01:35:02.042000Z",
"spacegroup": 4
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{
"id": "mp-562419",
"created_at": "2022-09-04T14:40:32.163679Z",
"structure_string": "Na2 Ca18 Co2 P14 O56\n1.0\n12.812995 -5.226650 0.000000\n12.812995 5.226650 0.000000\n10.680951 0.000000 8.798182\nNa Ca Co P O\n2 18 2 14 56\ndirect\n0.688642 0.688642 0.688642 Na\n0.188642 0.188642 0.188642 Na\n0.162753 0.576303 0.564606 Ca\n0.064606 0.076303 0.662753 Ca\n0.440969 0.848580 0.409344 Ca\n0.076303 0.662753 0.064606 Ca\n0.909344 0.348580 0.940969 Ca\n0.949241 0.971749 0.559391 Ca\n0.576303 0.564606 0.162753 Ca\n0.471749 0.449241 0.059391 Ca\n0.662753 0.064606 0.076303 Ca\n0.059391 0.471749 0.449241 Ca\n0.348580 0.940969 0.909344 Ca\n0.449241 0.059391 0.471749 Ca\n0.848580 0.409344 0.440969 Ca\n0.564606 0.162753 0.576303 Ca\n0.559391 0.949241 0.971749 Ca\n0.409344 0.440969 0.848580 Ca\n0.940969 0.909344 0.348580 Ca\n0.971749 0.559391 0.949241 Ca\n0.002714 0.002714 0.002714 Co\n0.502714 0.502714 0.502714 Co\n0.725934 0.684431 0.188371 P\n0.188371 0.725934 0.684431 P\n0.274167 0.311116 0.825188 P\n0.311116 0.825188 0.274167 P\n0.768469 0.768469 0.768469 P\n0.825188 0.274167 0.311116 P\n0.688371 0.184431 0.225934 P\n0.184431 0.225934 0.688371 P\n0.268469 0.268469 0.268469 P\n0.684431 0.188371 0.725934 P\n0.225934 0.688371 0.184431 P\n0.774167 0.325188 0.811116 P\n0.325188 0.811116 0.774167 P\n0.811116 0.774167 0.325188 P\n0.673693 0.114331 0.689497 O\n0.589162 0.147253 0.899055 O\n0.380883 0.637063 0.849647 O\n0.865655 0.117230 0.138230 O\n0.337872 0.891869 0.612133 O\n0.891869 0.612133 0.337872 O\n0.089162 0.399055 0.647253 O\n0.379640 0.648850 0.373067 O\n0.899055 0.589162 0.147253 O\n0.638230 0.617230 0.365655 O\n0.399055 0.647253 0.089162 O\n0.189497 0.614331 0.173693 O\n0.837872 0.112133 0.391869 O\n0.417520 0.852446 0.756286 O\n0.612133 0.337872 0.891869 O\n0.365655 0.638230 0.617230 O\n0.637063 0.849647 0.380883 O\n0.392619 0.111275 0.260265 O\n0.349647 0.137063 0.880883 O\n0.614331 0.173693 0.189497 O\n0.756286 0.417520 0.852446 O\n0.689497 0.673693 0.114331 O\n0.630988 0.354216 0.172659 O\n0.130988 0.672659 0.854216 O\n0.648850 0.373067 0.379640 O\n0.147253 0.899055 0.589162 O\n0.148850 0.879640 0.873067 O\n0.611275 0.892619 0.760265 O\n0.137063 0.880883 0.349647 O\n0.760265 0.611275 0.892619 O\n0.138230 0.865655 0.117230 O\n0.917520 0.256286 0.352446 O\n0.647253 0.089162 0.399055 O\n0.172659 0.630988 0.354216 O\n0.854216 0.130988 0.672659 O\n0.809929 0.809929 0.809929 O\n0.617230 0.365655 0.638230 O\n0.114331 0.689497 0.673693 O\n0.879640 0.873067 0.148850 O\n0.117230 0.138230 0.865655 O\n0.260265 0.392619 0.111275 O\n0.892619 0.760265 0.611275 O\n0.112133 0.391869 0.837872 O\n0.880883 0.349647 0.137063 O\n0.672659 0.854216 0.130988 O\n0.354216 0.172659 0.630988 O\n0.873067 0.148850 0.879640 O\n0.173693 0.189497 0.614331 O\n0.352446 0.917520 0.256286 O\n0.111275 0.260265 0.392619 O\n0.852446 0.756286 0.417520 O\n0.849647 0.380883 0.637063 O\n0.256286 0.352446 0.917520 O\n0.391869 0.837872 0.112133 O\n0.309929 0.309929 0.309929 O\n0.373067 0.379640 0.648850 O\n",
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"formula_full": "Na2 Ca18 Co2 P14 O56",
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{
"id": "mp-1199206",
"created_at": "2022-09-04T14:40:37.349857Z",
"structure_string": "Mg12 S8 O48\n1.0\n7.423175 0.000000 0.000000\n0.000000 9.691147 0.000000\n0.000000 0.000000 12.942460\nMg S O\n12 8 48\ndirect\n0.814407 0.747160 0.750000 Mg\n0.185593 0.252840 0.250000 Mg\n0.814407 0.752840 0.250000 Mg\n0.185593 0.247160 0.750000 Mg\n0.455165 0.525061 0.873664 Mg\n0.544835 0.474939 0.373664 Mg\n0.455165 0.974939 0.126336 Mg\n0.544835 0.025061 0.626336 Mg\n0.544835 0.474939 0.126336 Mg\n0.455165 0.525061 0.626336 Mg\n0.544835 0.025061 0.873664 Mg\n0.455165 0.974939 0.373664 Mg\n0.804303 0.419417 0.750000 S\n0.195697 0.580583 0.250000 S\n0.804303 0.080583 0.250000 S\n0.195697 0.919417 0.750000 S\n0.704272 0.750000 0.500000 S\n0.295728 0.250000 0.000000 S\n0.295728 0.250000 0.500000 S\n0.704272 0.750000 0.000000 S\n0.914772 0.546998 0.750000 O\n0.085228 0.453002 0.250000 O\n0.914772 0.953002 0.250000 O\n0.085228 0.046998 0.750000 O\n0.686365 0.416666 0.843862 O\n0.313635 0.583334 0.343862 O\n0.686365 0.083334 0.156138 O\n0.313635 0.916666 0.656138 O\n0.313635 0.583334 0.156138 O\n0.686365 0.416666 0.656138 O\n0.313635 0.916666 0.843862 O\n0.686365 0.083334 0.343862 O\n0.920322 0.297162 0.750000 O\n0.079678 0.702838 0.250000 O\n0.920322 0.202838 0.250000 O\n0.079678 0.797162 0.750000 O\n0.815201 0.748678 0.592701 O\n0.184799 0.251322 0.092701 O\n0.815201 0.751322 0.407299 O\n0.184799 0.248678 0.907299 O\n0.184799 0.251322 0.407299 O\n0.815201 0.748678 0.907299 O\n0.184799 0.248678 0.592701 O\n0.815201 0.751322 0.092701 O\n0.581437 0.624410 0.497813 O\n0.418563 0.375590 0.997813 O\n0.581437 0.875590 0.502187 O\n0.418563 0.124410 0.002187 O\n0.418563 0.375590 0.502187 O\n0.581437 0.624410 0.002187 O\n0.418563 0.124410 0.497813 O\n0.581437 0.875590 0.997813 O\n0.547904 0.653062 0.750000 O\n0.452096 0.346938 0.250000 O\n0.547904 0.846938 0.250000 O\n0.452096 0.153062 0.750000 O\n0.326768 0.430083 0.750000 O\n0.673232 0.569917 0.250000 O\n0.326768 0.069917 0.250000 O\n0.673232 0.930083 0.750000 O\n0.207900 0.613054 0.931655 O\n0.792100 0.386946 0.431655 O\n0.207900 0.886946 0.068345 O\n0.792100 0.113054 0.568345 O\n0.792100 0.386946 0.068345 O\n0.207900 0.613054 0.568345 O\n0.792100 0.113054 0.931655 O\n0.207900 0.886946 0.431655 O\n",
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{
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