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{
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{
"id": "mp-551690",
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"structure_string": "Rb4 C1 O4\n1.0\n4.798899 -3.691283 0.000000\n4.798899 3.691283 0.000000\n1.959586 0.000000 5.728440\nRb C O\n4 1 4\ndirect\n0.575035 0.088586 0.575035 Rb\n0.575035 0.575035 0.088586 Rb\n0.088586 0.575035 0.575035 Rb\n0.177987 0.177987 0.177987 Rb\n0.953855 0.953855 0.953855 C\n0.098731 0.778128 0.098731 O\n0.845564 0.845564 0.845564 O\n0.098731 0.098731 0.778128 O\n0.778128 0.098731 0.098731 O\n",
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},
{
"id": "mp-8759",
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"structure_string": "Cs4 Zr2 O6\n1.0\n3.916881 -5.744649 0.000000\n3.916881 5.744649 0.000000\n0.000000 0.000000 6.024382\nCs Zr O\n4 2 6\ndirect\n0.191321 0.517000 0.750000 Cs\n0.808679 0.483000 0.250000 Cs\n0.483000 0.808679 0.250000 Cs\n0.517000 0.191321 0.750000 Cs\n0.916852 0.916852 0.750000 Zr\n0.083148 0.083148 0.250000 Zr\n0.331413 0.331413 0.250000 O\n0.668587 0.668587 0.750000 O\n0.882145 0.117855 0.500000 O\n0.882145 0.117855 0.000000 O\n0.117855 0.882145 0.500000 O\n0.117855 0.882145 0.000000 O\n",
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"Zr",
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],
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"formula_full": "Cs4 Zr2 O6",
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},
{
"id": "mp-690824",
"created_at": "2022-09-04T14:47:17.652251Z",
"structure_string": "Sr2 H12 C8 O14\n1.0\n3.371614 6.628782 0.000000\n-3.371614 6.628782 0.000000\n0.000000 1.158167 8.490536\nSr H C O\n2 12 8 14\ndirect\n0.013754 0.986246 0.250000 Sr\n0.986246 0.013754 0.750000 Sr\n0.487376 0.884363 0.645927 H\n0.115637 0.512624 0.854073 H\n0.512624 0.115637 0.354073 H\n0.884363 0.487376 0.145927 H\n0.407410 0.854556 0.492643 H\n0.145444 0.592590 0.007357 H\n0.592590 0.145444 0.507357 H\n0.854556 0.407410 0.992643 H\n0.553011 0.534904 0.681003 H\n0.465096 0.446989 0.818997 H\n0.446989 0.465096 0.318997 H\n0.534904 0.553011 0.181003 H\n0.028463 0.617024 0.517887 C\n0.382976 0.971537 0.982113 C\n0.971537 0.382976 0.482113 C\n0.617024 0.028463 0.017887 C\n0.983479 0.550825 0.380529 C\n0.449175 0.016521 0.119471 C\n0.016521 0.449175 0.619471 C\n0.550825 0.983479 0.880529 C\n0.167556 0.596629 0.892284 O\n0.403371 0.832444 0.607716 O\n0.832444 0.403371 0.107716 O\n0.596629 0.167556 0.392284 O\n0.399434 0.600566 0.250000 O\n0.600566 0.399434 0.750000 O\n0.061363 0.762492 0.532733 O\n0.237508 0.938637 0.967267 O\n0.938637 0.237508 0.467267 O\n0.762492 0.061363 0.032733 O\n0.619685 0.962734 0.737001 O\n0.037266 0.380315 0.762999 O\n0.380315 0.037266 0.262999 O\n0.962734 0.619685 0.237001 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sr",
"density": 2.220105197548022,
"density_atomic": 0.09485621958400313,
"volume": 379.5217662888092,
"volume_molar": 6.348704161319533,
"formula_full": "Sr2 H12 C8 O14",
"formula_reduced": "SrH6C4O7",
"formula_anonymous": "AB4C6D7",
"energy": -236.62479441,
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"spacegroup": 15
},
{
"id": "mp-1202578",
"created_at": "2022-09-04T14:47:21.793521Z",
"structure_string": "Nd32 Mo42 O112\n1.0\n0.100928 0.000000 -13.595450\n0.000000 -13.780607 0.000000\n-13.546198 0.000000 2.574508\nNd Mo O\n32 42 112\ndirect\n0.228658 0.621688 0.626821 Nd\n0.271342 0.121688 0.373179 Nd\n0.771342 0.378312 0.373179 Nd\n0.728658 0.878312 0.626821 Nd\n0.226873 0.802489 0.865910 Nd\n0.273127 0.302489 0.134090 Nd\n0.773127 0.197511 0.134090 Nd\n0.726873 0.697511 0.865910 Nd\n0.428792 0.811133 0.684691 Nd\n0.071208 0.311133 0.315309 Nd\n0.571208 0.188867 0.315309 Nd\n0.928792 0.688867 0.684691 Nd\n0.455214 0.611405 0.895737 Nd\n0.044786 0.111405 0.104263 Nd\n0.544786 0.388595 0.104263 Nd\n0.955214 0.888595 0.895737 Nd\n0.855813 0.663140 0.350128 Nd\n0.644187 0.163140 0.649872 Nd\n0.144187 0.336860 0.649872 Nd\n0.355813 0.836860 0.350128 Nd\n0.374593 0.586252 0.149913 Nd\n0.125407 0.086252 0.850087 Nd\n0.625407 0.413748 0.850087 Nd\n0.874593 0.913748 0.149913 Nd\n0.362857 0.330811 0.873810 Nd\n0.137143 0.830811 0.126190 Nd\n0.637143 0.669189 0.126190 Nd\n0.862857 0.169189 0.873810 Nd\n0.138868 0.629571 0.306718 Nd\n0.361132 0.129571 0.693282 Nd\n0.861132 0.370429 0.693282 Nd\n0.638868 0.870429 0.306718 Nd\n0.269342 0.418420 0.472406 Mo\n0.230658 0.918420 0.527594 Mo\n0.730658 0.581580 0.527594 Mo\n0.769342 0.081580 0.472406 Mo\n0.072026 0.776227 0.476727 Mo\n0.427974 0.276227 0.523273 Mo\n0.927974 0.223773 0.523273 Mo\n0.572026 0.723773 0.476727 Mo\n0.429820 0.440870 0.653094 Mo\n0.070180 0.940870 0.346906 Mo\n0.570180 0.559130 0.346906 Mo\n0.929820 0.059130 0.653094 Mo\n0.583041 0.600725 0.650378 Mo\n0.916959 0.100725 0.349622 Mo\n0.416959 0.399275 0.349622 Mo\n0.083041 0.899275 0.650378 Mo\n0.585145 0.428224 0.523902 Mo\n0.914855 0.928224 0.476098 Mo\n0.414855 0.571776 0.476098 Mo\n0.085145 0.071776 0.523902 Mo\n0.227698 0.496147 0.959349 Mo\n0.272302 0.996147 0.040651 Mo\n0.772302 0.503853 0.040651 Mo\n0.727698 0.003853 0.959349 Mo\n0.081895 0.512020 0.793884 Mo\n0.418105 0.012020 0.206116 Mo\n0.918105 0.487980 0.206116 Mo\n0.581895 0.987980 0.793884 Mo\n0.935193 0.654811 0.074700 Mo\n0.564807 0.154811 0.925300 Mo\n0.064807 0.345189 0.925300 Mo\n0.435193 0.845189 0.074700 Mo\n0.081832 0.643431 0.951428 Mo\n0.418168 0.143431 0.048572 Mo\n0.918168 0.356569 0.048572 Mo\n0.581832 0.856569 0.951428 Mo\n0.079650 0.489544 0.092525 Mo\n0.420350 0.989544 0.907475 Mo\n0.920350 0.510456 0.907475 Mo\n0.579650 0.010456 0.092525 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.732489 0.606720 0.671498 O\n0.767511 0.106720 0.328502 O\n0.267511 0.393280 0.328502 O\n0.232489 0.893280 0.671498 O\n0.274909 0.441606 0.619281 O\n0.225091 0.941606 0.380719 O\n0.725091 0.558394 0.380719 O\n0.774909 0.058394 0.619281 O\n0.242140 0.066750 0.544552 O\n0.257860 0.566750 0.455448 O\n0.757860 0.933250 0.455448 O\n0.742140 0.433250 0.544552 O\n0.225911 0.766979 0.514818 O\n0.274089 0.266979 0.485182 O\n0.774089 0.233021 0.485182 O\n0.725911 0.733021 0.514818 O\n0.889007 0.590512 0.537637 O\n0.610993 0.090512 0.462363 O\n0.110993 0.409488 0.462363 O\n0.389007 0.909488 0.537637 O\n0.079151 0.750775 0.626762 O\n0.420849 0.250775 0.373238 O\n0.920849 0.249225 0.373238 O\n0.579151 0.749225 0.626762 O\n0.928649 0.212068 0.668821 O\n0.571351 0.712068 0.331179 O\n0.071351 0.787932 0.331179 O\n0.428649 0.287932 0.668821 O\n0.076410 0.219298 0.536978 O\n0.423590 0.719298 0.463022 O\n0.923590 0.780702 0.463022 O\n0.576410 0.280702 0.536978 O\n0.943360 0.373814 0.553399 O\n0.556640 0.873814 0.446601 O\n0.056640 0.626186 0.446601 O\n0.443360 0.126186 0.553399 O\n0.923102 0.901180 0.630559 O\n0.576898 0.401180 0.369441 O\n0.076898 0.098820 0.369441 O\n0.423102 0.598820 0.630559 O\n0.092344 0.049655 0.677435 O\n0.407656 0.549655 0.322565 O\n0.907656 0.950345 0.322565 O\n0.592344 0.450345 0.677435 O\n0.953095 0.044597 0.805958 O\n0.546905 0.544597 0.194042 O\n0.046905 0.955403 0.194042 O\n0.453095 0.455403 0.805958 O\n0.079959 0.885797 0.793709 O\n0.420041 0.385797 0.206291 O\n0.920041 0.114203 0.206291 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"volume": 2534.347578733532,
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"formula_full": "Nd32 Mo42 O112",
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"energy": -1631.6214539200002,
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"updated_at": "2021-11-28T01:38:02.883000Z",
"spacegroup": 14
},
{
"id": "mp-1113633",
"created_at": "2022-09-04T14:47:20.532348Z",
"structure_string": "Rb3 Al1 F6\n1.0\n0.000000 4.514408 4.514408\n4.514408 0.000000 4.514408\n4.514408 4.514408 0.000000\nRb Al F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Al\n0.796038 0.203962 0.203962 F\n0.203962 0.203962 0.796038 F\n0.203962 0.796038 0.796038 F\n0.203962 0.796038 0.203962 F\n0.796038 0.203962 0.796038 F\n0.796038 0.796038 0.203962 F\n",
"nsites": 10,
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],
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"volume": 184.00618292445486,
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"formula_full": "Rb3 Al1 F6",
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"energy": -52.12656591,
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},
{
"id": "mp-561081",
"created_at": "2022-09-04T14:47:17.669183Z",
"structure_string": "Cu2 H20 C4 N16 O16\n1.0\n7.807967 0.000000 0.000000\n0.000000 7.006781 0.000000\n0.000000 3.041638 10.178305\nCu H C N O\n2 20 4 16 16\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.658304 0.329940 0.718254 H\n0.231522 0.455955 0.480909 H\n0.035545 0.563444 0.680118 H\n0.341696 0.670060 0.281746 H\n0.535545 0.436556 0.819882 H\n0.841696 0.329940 0.218254 H\n0.211917 0.110425 0.586984 H\n0.731522 0.544045 0.019091 H\n0.288083 0.110425 0.086984 H\n0.158304 0.670060 0.781746 H\n0.268478 0.455955 0.980909 H\n0.464455 0.563444 0.180118 H\n0.883422 0.819368 0.842354 H\n0.616578 0.819368 0.342354 H\n0.964455 0.436556 0.319882 H\n0.116578 0.180632 0.157646 H\n0.768478 0.544045 0.519091 H\n0.383422 0.180632 0.657646 H\n0.711917 0.889575 0.913016 H\n0.788083 0.889575 0.413016 H\n0.422117 0.380750 0.364802 C\n0.922117 0.619250 0.135198 C\n0.077883 0.380750 0.864802 C\n0.577883 0.619250 0.635198 C\n0.114312 0.854287 0.392761 N\n0.829117 0.640878 0.023935 N\n0.335145 0.169486 0.569728 N\n0.164855 0.169486 0.069728 N\n0.835145 0.830514 0.930272 N\n0.410664 0.552563 0.269017 N\n0.089336 0.552563 0.769017 N\n0.170883 0.359122 0.976065 N\n0.385688 0.854287 0.892761 N\n0.614312 0.145713 0.107239 N\n0.329117 0.359122 0.476065 N\n0.885688 0.145713 0.607239 N\n0.664855 0.830514 0.430272 N\n0.589336 0.447437 0.730983 N\n0.670883 0.640878 0.523935 N\n0.910664 0.447437 0.230983 N\n0.770020 0.119083 0.143129 O\n0.229980 0.880917 0.856871 O\n0.988922 0.001050 0.636744 O\n0.011078 0.998950 0.363256 O\n0.020812 0.759425 0.146425 O\n0.979188 0.240575 0.853575 O\n0.436910 0.681584 0.957171 O\n0.936910 0.318416 0.542829 O\n0.270020 0.880917 0.356871 O\n0.563090 0.318416 0.042829 O\n0.729980 0.119083 0.643129 O\n0.488922 0.998950 0.863256 O\n0.511078 0.001050 0.136744 O\n0.479188 0.759425 0.646425 O\n0.063090 0.681584 0.457171 O\n0.520812 0.240575 0.353575 O\n",
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"elements": [
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"volume_molar": 5.781691066544792,
"formula_full": "Cu2 H20 C4 N16 O16",
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"updated_at": "2021-11-28T01:38:26.005000Z",
"spacegroup": 4
}
]
}