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{
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{
"id": "mp-1232089",
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"structure_string": "Tm16 Mg8 Se32\n1.0\n7.821672 0.000000 0.000000\n0.000000 13.122735 0.000000\n0.000000 0.000000 13.387312\nTm Mg Se\n16 8 32\ndirect\n0.883864 0.107725 0.686346 Tm\n0.116136 0.892275 0.186346 Tm\n0.883864 0.392275 0.186346 Tm\n0.116136 0.607725 0.686346 Tm\n0.382297 0.126934 0.326184 Tm\n0.617703 0.873066 0.826184 Tm\n0.382297 0.373066 0.826184 Tm\n0.617703 0.626934 0.326184 Tm\n0.630347 0.133704 0.990450 Tm\n0.369653 0.866296 0.490450 Tm\n0.630347 0.366296 0.490450 Tm\n0.369653 0.633704 0.990450 Tm\n0.130297 0.133741 0.991221 Tm\n0.869703 0.866259 0.491221 Tm\n0.130297 0.366259 0.491221 Tm\n0.869703 0.633741 0.991221 Tm\n0.382916 0.111540 0.690477 Mg\n0.617084 0.888460 0.190477 Mg\n0.382916 0.388460 0.190477 Mg\n0.617084 0.611540 0.690477 Mg\n0.879429 0.126234 0.321468 Mg\n0.120571 0.873766 0.821468 Mg\n0.879429 0.373766 0.821468 Mg\n0.120571 0.626234 0.321468 Mg\n0.876880 0.013925 0.877448 Se\n0.123120 0.986075 0.377448 Se\n0.876880 0.486075 0.377448 Se\n0.123120 0.513925 0.877448 Se\n0.377087 0.033775 0.131028 Se\n0.622913 0.966225 0.631028 Se\n0.377087 0.466225 0.631028 Se\n0.622913 0.533775 0.131028 Se\n0.375385 0.022234 0.870760 Se\n0.624615 0.977766 0.370760 Se\n0.375385 0.477766 0.370760 Se\n0.624615 0.522234 0.870760 Se\n0.875805 0.043417 0.135542 Se\n0.124195 0.956583 0.635542 Se\n0.875805 0.456583 0.635542 Se\n0.124195 0.543417 0.135542 Se\n0.880994 0.211619 0.504325 Se\n0.119006 0.788381 0.004325 Se\n0.880994 0.288381 0.004325 Se\n0.119006 0.711619 0.504325 Se\n0.380786 0.213106 0.517477 Se\n0.619214 0.786894 0.017477 Se\n0.380786 0.286894 0.017477 Se\n0.619214 0.713106 0.517477 Se\n0.131095 0.231530 0.776420 Se\n0.868905 0.768470 0.276420 Se\n0.131095 0.268470 0.276420 Se\n0.868905 0.731530 0.776420 Se\n0.634333 0.232327 0.777855 Se\n0.365667 0.767673 0.277855 Se\n0.634333 0.267673 0.277855 Se\n0.365667 0.732327 0.777855 Se\n",
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"formula_full": "Tm16 Mg8 Se32",
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"spacegroup": 29
},
{
"id": "mp-23736",
"created_at": "2022-09-04T14:40:03.480169Z",
"structure_string": "Li2 Mg2 H6\n1.0\n4.662864 -2.479255 0.000000\n4.662864 2.479255 0.000000\n3.344638 0.000000 4.086857\nLi Mg H\n2 2 6\ndirect\n0.288937 0.288937 0.288937 Li\n0.788937 0.788937 0.788937 Li\n0.999186 0.999186 0.999186 Mg\n0.499186 0.499186 0.499186 Mg\n0.700549 0.101527 0.389600 H\n0.389600 0.700549 0.101527 H\n0.101527 0.389600 0.700549 H\n0.200549 0.889600 0.601527 H\n0.889600 0.601527 0.200549 H\n0.601527 0.200549 0.889600 H\n",
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"elements": [
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"volume": 94.4916394341182,
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"formula_full": "Li2 Mg2 H6",
"formula_reduced": "LiMgH3",
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},
{
"id": "mp-1027351",
"created_at": "2022-09-04T14:40:03.485734Z",
"structure_string": "Te4 Mo3 W1 Se2 S2\n1.0\n1.700100 -2.944660 0.000000\n1.700100 2.944660 0.000000\n0.000000 0.000000 38.766508\nTe Mo W Se S\n4 3 1 2 2\ndirect\n0.000000 0.000000 0.705853 Te\n0.333333 0.666667 0.421009 Te\n0.333333 0.666667 0.518172 Te\n0.000000 0.000000 0.609309 Te\n0.000000 0.000000 0.093954 Mo\n0.333333 0.666667 0.281801 Mo\n0.333333 0.666667 0.657615 Mo\n0.000000 0.000000 0.469607 W\n0.000000 0.000000 0.324310 Se\n0.000000 0.000000 0.239243 Se\n0.333333 0.666667 0.055136 S\n0.333333 0.666667 0.132740 S\n",
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"formula_full": "Te4 Mo3 W1 Se2 S2",
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{
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"created_at": "2022-09-04T14:40:26.039759Z",
"structure_string": "La2 I2 O1\n1.0\n4.527983 0.000000 0.000000\n0.000000 4.527983 0.000000\n0.000000 0.000000 15.141140\nLa I O\n2 2 1\ndirect\n0.500000 0.500000 0.139173 La\n0.500000 0.500000 0.860827 La\n0.500000 0.500000 0.663859 I\n0.500000 0.500000 0.336141 I\n0.500000 0.500000 0.000000 O\n",
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"volume": 310.4331919293505,
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"formula_full": "La2 I2 O1",
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"formula_anonymous": "AB2C2",
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"updated_at": "2021-11-28T01:35:03.019000Z",
"spacegroup": 123
},
{
"id": "mp-679930",
"created_at": "2022-09-04T14:40:10.382784Z",
"structure_string": "Cu12 P60 I8\n1.0\n19.566337 0.000000 0.000000\n0.000000 9.710036 0.000000\n0.000000 6.513693 9.413188\nCu P I\n12 60 8\ndirect\n0.943321 0.998715 0.325350 Cu\n0.211434 0.630549 0.926939 Cu\n0.440971 0.592577 0.177552 Cu\n0.443321 0.001285 0.174650 Cu\n0.559029 0.407423 0.822448 Cu\n0.056679 0.001285 0.674650 Cu\n0.288566 0.630549 0.426939 Cu\n0.940971 0.407423 0.322448 Cu\n0.556679 0.998715 0.825350 Cu\n0.059029 0.592577 0.677552 Cu\n0.711434 0.369451 0.573061 Cu\n0.788566 0.369451 0.073061 Cu\n0.093417 0.773519 0.442111 P\n0.018181 0.609020 0.280160 P\n0.483062 0.857216 0.771445 P\n0.173037 0.668799 0.372878 P\n0.673037 0.331201 0.127122 P\n0.086030 0.018529 0.083670 P\n0.643742 0.836313 0.356044 P\n0.079370 0.716249 0.082970 P\n0.076512 0.136335 0.433671 P\n0.326963 0.668799 0.872878 P\n0.003955 0.761696 0.727376 P\n0.920630 0.283751 0.917030 P\n0.362378 0.500397 0.620266 P\n0.649667 0.998825 0.115326 P\n0.996045 0.238304 0.272624 P\n0.600084 0.538210 0.056313 P\n0.406583 0.773519 0.942111 P\n0.593417 0.226481 0.057889 P\n0.399916 0.461790 0.943687 P\n0.516938 0.142784 0.228555 P\n0.137622 0.500397 0.120266 P\n0.937706 0.645207 0.914639 P\n0.350333 0.001175 0.884674 P\n0.576512 0.863665 0.066329 P\n0.143742 0.163687 0.143956 P\n0.062294 0.354793 0.085361 P\n0.665200 0.169273 0.371498 P\n0.334800 0.830727 0.628502 P\n0.165200 0.830727 0.128502 P\n0.420630 0.716249 0.582970 P\n0.413970 0.018529 0.583670 P\n0.983062 0.142784 0.728555 P\n0.899916 0.538210 0.556313 P\n0.913970 0.981471 0.916330 P\n0.149667 0.001175 0.384674 P\n0.579370 0.283751 0.417030 P\n0.345448 0.335488 0.861841 P\n0.423488 0.136335 0.933671 P\n0.862378 0.499603 0.879734 P\n0.845448 0.664512 0.638159 P\n0.016938 0.857216 0.271445 P\n0.826963 0.331201 0.627122 P\n0.100084 0.461790 0.443687 P\n0.923488 0.863665 0.566329 P\n0.586030 0.981471 0.416330 P\n0.518181 0.390980 0.219840 P\n0.834800 0.169273 0.871498 P\n0.906583 0.226481 0.557889 P\n0.154552 0.335488 0.361841 P\n0.856258 0.836313 0.856044 P\n0.850333 0.998825 0.615326 P\n0.496045 0.761696 0.227376 P\n0.981819 0.390980 0.719840 P\n0.503955 0.238304 0.772624 P\n0.637622 0.499603 0.379734 P\n0.654552 0.664512 0.138159 P\n0.437706 0.354793 0.585361 P\n0.562294 0.645207 0.414639 P\n0.481819 0.609020 0.780160 P\n0.356258 0.163687 0.643956 P\n0.317648 0.960260 0.264907 I\n0.682352 0.039740 0.735093 I\n0.181878 0.501146 0.779284 I\n0.681878 0.498854 0.720716 I\n0.817648 0.039740 0.235093 I\n0.182352 0.960260 0.764907 I\n0.818122 0.498854 0.220716 I\n0.318122 0.501146 0.279284 I\n",
"nsites": 80,
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],
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"density": 3.3762248966185844,
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"volume": 1788.4100505522883,
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"formula_full": "Cu12 P60 I8",
"formula_reduced": "Cu3P15I2",
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"energy": -396.13870964,
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{
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"structure_string": "Dy2 Cr2 C3\n1.0\n1.683894 5.219655 0.000000\n-1.683894 5.219655 0.000000\n0.000000 1.523948 5.370738\nDy Cr C\n2 2 3\ndirect\n0.394073 0.394073 0.316813 Dy\n0.605927 0.605927 0.683187 Dy\n0.156875 0.156875 0.109014 Cr\n0.843125 0.843125 0.890986 Cr\n0.715079 0.715079 0.230240 C\n0.284921 0.284921 0.769760 C\n0.000000 0.000000 0.000000 C\n",
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{
"id": "mp-1105804",
"created_at": "2022-09-04T14:40:07.614608Z",
"structure_string": "Na2 Se4 O12\n1.0\n5.249430 0.000000 0.000000\n0.000000 5.960431 0.000000\n0.000000 5.914460 10.408055\nNa Se O\n2 4 12\ndirect\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.323054 0.177855 0.331935 Se\n0.176946 0.177855 0.831935 Se\n0.676946 0.822145 0.668065 Se\n0.823054 0.822145 0.168065 Se\n0.258221 0.220950 0.186330 O\n0.241779 0.220950 0.686330 O\n0.741779 0.779050 0.813670 O\n0.758221 0.779050 0.313670 O\n0.230438 0.899132 0.454770 O\n0.269562 0.899132 0.954770 O\n0.769562 0.100868 0.545230 O\n0.730438 0.100868 0.045230 O\n0.261973 0.430219 0.350241 O\n0.238027 0.430219 0.850241 O\n0.738027 0.569781 0.649759 O\n0.761973 0.569781 0.149759 O\n",
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{
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"created_at": "2022-09-04T14:40:03.301853Z",
"structure_string": "Li2 Hf2 Mg12\n1.0\n5.035321 0.000000 0.000000\n0.000000 6.451805 0.000000\n0.000000 0.000000 10.950333\nLi Hf Mg\n2 2 12\ndirect\n0.500000 0.000000 0.835789 Li\n0.500000 0.500000 0.335789 Li\n0.500000 0.000000 0.334957 Hf\n0.500000 0.500000 0.834957 Hf\n0.500000 0.255379 0.581592 Mg\n0.500000 0.744621 0.581592 Mg\n0.000000 0.249166 0.414469 Mg\n0.000000 0.750834 0.414469 Mg\n0.000000 0.000000 0.667937 Mg\n0.000000 0.000000 0.169199 Mg\n0.500000 0.755379 0.081592 Mg\n0.500000 0.244621 0.081592 Mg\n0.000000 0.749166 0.914469 Mg\n0.000000 0.250834 0.914469 Mg\n0.000000 0.500000 0.167937 Mg\n0.000000 0.500000 0.669199 Mg\n",
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{
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"structure_string": "Al8 Ge4 O16 F8\n1.0\n4.817930 0.000000 0.000000\n0.000000 8.631714 0.000000\n0.000000 0.000000 9.087404\nAl Ge O F\n8 4 16 8\ndirect\n0.593638 0.082194 0.868970 Al\n0.093638 0.917806 0.631030 Al\n0.406362 0.582194 0.131030 Al\n0.406362 0.917806 0.131030 Al\n0.906362 0.417806 0.368970 Al\n0.093638 0.582194 0.631030 Al\n0.906362 0.082194 0.368970 Al\n0.593638 0.417806 0.868970 Al\n0.399329 0.250000 0.559989 Ge\n0.600671 0.750000 0.440011 Ge\n0.899329 0.750000 0.940011 Ge\n0.100671 0.250000 0.059989 Ge\n0.204113 0.084059 0.509124 O\n0.458718 0.250000 0.753771 O\n0.795887 0.915941 0.490876 O\n0.780343 0.250000 0.964564 O\n0.541282 0.750000 0.246229 O\n0.204113 0.415941 0.509124 O\n0.295887 0.084059 0.009124 O\n0.958718 0.750000 0.746229 O\n0.295887 0.415941 0.009124 O\n0.219657 0.750000 0.035436 O\n0.704113 0.915941 0.990876 O\n0.280343 0.750000 0.535436 O\n0.719657 0.250000 0.464564 O\n0.704113 0.584059 0.990876 O\n0.795887 0.584059 0.490876 O\n0.041282 0.250000 0.253771 O\n0.104316 0.947464 0.250823 F\n0.104316 0.552536 0.250823 F\n0.395684 0.552536 0.750823 F\n0.604316 0.052536 0.249177 F\n0.895684 0.052536 0.749177 F\n0.395684 0.947464 0.750823 F\n0.604316 0.447464 0.249177 F\n0.895684 0.447464 0.749177 F\n",
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