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{
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"results": [
{
"id": "mp-1222037",
"created_at": "2022-09-04T14:46:25.211836Z",
"structure_string": "Mg1 In2\n1.0\n-1.678851 1.678851 6.631054\n1.678851 -1.678851 6.631054\n1.678851 1.678851 -6.631054\nMg In\n1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.339334 0.339334 0.000000 In\n0.660666 0.660666 0.000000 In\n",
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"volume": 74.75958180643825,
"volume_molar": 15.00709082657021,
"formula_full": "Mg1 In2",
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"updated_at": "2021-11-28T01:37:33.713000Z",
"spacegroup": 139
},
{
"id": "mp-559106",
"created_at": "2022-09-04T14:46:25.239816Z",
"structure_string": "K2 Li6 Pb2 O8\n1.0\n-6.029632 0.000000 0.000000\n-0.192878 -6.026646 0.000000\n2.180264 2.023490 6.422195\nK Li Pb O\n2 6 2 8\ndirect\n0.512415 0.986594 0.249897 K\n0.487585 0.013406 0.750103 K\n0.049007 0.131204 0.909048 Li\n0.950993 0.868796 0.090952 Li\n0.684885 0.461571 0.157035 Li\n0.064935 0.164333 0.445712 Li\n0.935065 0.835667 0.554288 Li\n0.315115 0.538429 0.842965 Li\n0.754965 0.507682 0.702137 Pb\n0.245035 0.492318 0.297863 Pb\n0.363625 0.359112 0.563495 O\n0.882163 0.174423 0.635510 O\n0.117837 0.825577 0.364490 O\n0.654105 0.671749 0.968456 O\n0.345895 0.328251 0.031544 O\n0.058707 0.766831 0.830741 O\n0.941293 0.233169 0.169259 O\n0.636375 0.640888 0.436505 O\n",
"nsites": 18,
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"elements": [
"K",
"Li",
"Pb",
"O"
],
"chemical_system": "K-Li-O-Pb",
"density": 4.712084679195278,
"density_atomic": 0.07712985727744279,
"volume": 233.3726605412018,
"volume_molar": 7.807794507304529,
"formula_full": "K2 Li6 Pb2 O8",
"formula_reduced": "KLi3PbO4",
"formula_anonymous": "ABC3D4",
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"updated_at": "2021-11-28T01:37:38.182000Z",
"spacegroup": 2
},
{
"id": "mp-1219185",
"created_at": "2022-09-04T14:46:25.242737Z",
"structure_string": "Sm2 Si3 Ge1\n1.0\n0.000000 -4.029056 0.000000\n-4.076718 0.000000 0.000000\n-2.038359 -2.014527 -7.617957\nSm Si Ge\n2 3 1\ndirect\n0.878448 0.628448 0.743105 Sm\n0.123091 0.373091 0.253818 Sm\n0.462815 0.212815 0.574370 Si\n0.541738 0.791738 0.416525 Si\n0.699691 0.949691 0.100619 Si\n0.294218 0.044218 0.911565 Ge\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ge-Si-Sm",
"density": 6.072930081735313,
"density_atomic": 0.047951120368894325,
"volume": 125.12742046152843,
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"formula_full": "Sm2 Si3 Ge1",
"formula_reduced": "Sm2Si3Ge",
"formula_anonymous": "AB2C3",
"energy": -33.74584252,
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"updated_at": "2021-11-28T01:37:31.825000Z",
"spacegroup": 44
},
{
"id": "mp-650814",
"created_at": "2022-09-04T14:46:24.210542Z",
"structure_string": "Ga8 Re16 C72 O72\n1.0\n-7.050891 7.050891 14.599052\n7.050891 -7.050891 14.599052\n7.050891 7.050891 -14.599052\nGa Re C O\n8 16 72 72\ndirect\n0.168412 0.111133 0.334387 Ga\n0.611133 0.776746 0.942722 Ga\n0.334024 0.668412 0.557278 Ga\n0.831589 0.888867 0.665613 Ga\n0.665976 0.331588 0.442722 Ga\n0.388867 0.223254 0.057278 Ga\n0.276746 0.834024 0.165613 Ga\n0.723254 0.165976 0.834387 Ga\n0.208638 0.171296 0.827731 Re\n0.880907 0.708638 0.537342 Re\n0.832539 0.082539 0.750000 Re\n0.167461 0.917461 0.250000 Re\n0.791362 0.828704 0.172269 Re\n0.843565 0.380907 0.672269 Re\n0.722313 0.972313 0.750000 Re\n0.671296 0.343565 0.962658 Re\n0.119093 0.291362 0.462658 Re\n0.328704 0.656435 0.037342 Re\n0.582539 0.332539 0.250000 Re\n0.472313 0.222313 0.250000 Re\n0.156435 0.619093 0.327731 Re\n0.417461 0.667461 0.750000 Re\n0.277687 0.027687 0.250000 Re\n0.527687 0.777687 0.750000 Re\n0.237726 0.567359 0.263120 C\n0.195761 0.025394 0.763120 C\n0.907787 0.332244 0.589578 C\n0.293398 0.125369 0.769238 C\n0.850684 0.033694 0.938536 C\n0.477984 0.775775 0.610876 C\n0.706602 0.874631 0.230762 C\n0.024160 0.793398 0.668029 C\n0.632892 0.022016 0.797791 C\n0.806726 0.232998 0.585258 C\n0.762274 0.432641 0.736880 C\n0.373864 0.803221 0.840616 C\n0.537395 0.466752 0.340616 C\n0.911987 0.571768 0.434060 C\n0.088013 0.428232 0.565940 C\n0.335101 0.132892 0.110876 C\n0.275166 0.592435 0.620248 C\n0.625369 0.356131 0.831971 C\n0.595158 0.912147 0.561464 C\n0.721468 0.306726 0.073728 C\n0.071768 0.137708 0.659781 C\n0.845081 0.224834 0.817269 C\n0.275775 0.164899 0.297791 C\n0.374631 0.643869 0.168029 C\n0.472187 0.654919 0.879752 C\n0.977927 0.411987 0.840219 C\n0.966752 0.126136 0.929357 C\n0.832244 0.742666 0.424457 C\n0.022073 0.588013 0.159781 C\n0.522016 0.224225 0.389124 C\n0.637708 0.477927 0.065940 C\n0.033248 0.873864 0.070643 C\n0.757334 0.681791 0.089578 C\n0.092213 0.667756 0.410422 C\n0.193274 0.767002 0.414742 C\n0.907565 0.027813 0.682731 C\n0.474606 0.737726 0.170367 C\n0.928232 0.862292 0.340219 C\n0.724225 0.835101 0.702209 C\n0.664899 0.867108 0.889124 C\n0.696779 0.037395 0.570643 C\n0.466306 0.904842 0.816990 C\n0.804239 0.974606 0.236880 C\n0.147740 0.221468 0.914742 C\n0.527813 0.345081 0.120248 C\n0.303221 0.962605 0.429357 C\n0.856131 0.524160 0.730762 C\n0.626136 0.196779 0.159384 C\n0.362292 0.522073 0.934060 C\n0.412147 0.350684 0.316990 C\n0.462605 0.533248 0.659384 C\n0.154919 0.775166 0.182731 C\n0.092435 0.972187 0.317269 C\n0.732998 0.647740 0.426272 C\n0.167756 0.257334 0.575543 C\n0.278532 0.693274 0.926272 C\n0.367108 0.977984 0.202209 C\n0.932641 0.695761 0.670367 C\n0.818209 0.407787 0.075543 C\n0.404842 0.087853 0.438536 C\n0.852260 0.778532 0.085258 C\n0.143869 0.475840 0.269238 C\n0.181791 0.592213 0.924457 C\n0.587853 0.649316 0.683010 C\n0.975840 0.206602 0.331971 C\n0.267002 0.352260 0.573728 C\n0.242666 0.318209 0.910422 C\n0.149316 0.966306 0.061464 C\n0.724834 0.407565 0.379752 C\n0.525394 0.262274 0.829633 C\n0.533694 0.095158 0.183010 C\n0.067359 0.304239 0.329633 C\n0.944883 0.306885 0.542459 O\n0.142745 0.690615 0.143415 O\n0.486717 0.453709 0.606641 O\n0.253997 0.078318 0.031098 O\n0.076070 0.930805 0.950635 O\n0.619923 0.013283 0.466992 O\n0.353313 0.387132 0.639656 O\n0.953709 0.847068 0.966992 O\n0.810337 0.058861 0.274941 O\n0.374565 0.423930 0.354734 O\n0.547220 0.222899 0.468902 O\n0.141094 0.394250 0.239526 O\n0.055117 0.693115 0.457541 O\n0.990934 0.119406 0.561486 O\n0.430805 0.980170 0.854734 O\n0.746003 0.921682 0.968902 O\n0.858906 0.605750 0.760474 O\n0.097576 0.555117 0.862001 O\n0.513283 0.546291 0.393359 O\n0.894250 0.154724 0.253156 O\n0.646687 0.612868 0.360344 O\n0.752524 0.286343 0.139656 O\n0.441139 0.216080 0.751476 O\n0.190615 0.547200 0.547870 O\n0.380594 0.442081 0.871528 O\n0.380077 0.986717 0.533008 O\n0.722899 0.753997 0.675680 O\n0.809385 0.452800 0.452130 O\n0.401568 0.641094 0.246844 O\n0.902424 0.444883 0.137999 O\n0.035396 0.310337 0.251476 O\n0.519830 0.874565 0.450635 O\n0.923930 0.069195 0.049365 O\n0.942081 0.570552 0.061486 O\n0.625435 0.576070 0.645266 O\n0.500670 0.357255 0.047870 O\n0.952800 0.000670 0.643415 O\n0.598432 0.358906 0.753156 O\n0.193115 0.235575 0.637999 O\n0.452780 0.777101 0.531098 O\n0.345276 0.098432 0.739526 O\n0.499330 0.642745 0.952130 O\n0.569195 0.019830 0.145265 O\n0.189663 0.941139 0.725059 O\n0.857255 0.309385 0.856585 O\n0.558861 0.783920 0.248524 O\n0.112868 0.252524 0.966180 O\n0.070552 0.509066 0.628472 O\n0.057919 0.429448 0.938514 O\n0.652932 0.119923 0.106641 O\n0.929448 0.490934 0.371528 O\n0.735575 0.597576 0.042459 O\n0.964604 0.689663 0.748524 O\n0.578318 0.047220 0.824320 O\n0.283920 0.535396 0.225059 O\n0.347068 0.880077 0.893359 O\n0.264425 0.402424 0.957541 O\n0.619406 0.557919 0.128472 O\n0.806885 0.764425 0.362001 O\n0.480170 0.125435 0.549365 O\n0.654724 0.901568 0.260474 O\n0.277101 0.246003 0.324320 O\n0.786343 0.146687 0.533820 O\n0.009066 0.880594 0.438514 O\n0.247476 0.713657 0.860344 O\n0.047200 0.999330 0.356585 O\n0.046291 0.152932 0.033008 O\n0.421682 0.952780 0.175680 O\n0.213657 0.853313 0.466180 O\n0.887132 0.747476 0.033820 O\n0.105750 0.845276 0.746844 O\n0.716080 0.464604 0.774941 O\n",
"nsites": 168,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Ga-O-Re",
"density": 3.1766436491412353,
"density_atomic": 0.057867754858035914,
"volume": 2903.171211880365,
"volume_molar": 10.406729576382943,
"formula_full": "Ga8 Re16 C72 O72",
"formula_reduced": "GaRe2(CO)9",
"formula_anonymous": "AB2C9D9",
"energy": -1408.24469128,
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"spacegroup": 88
},
{
"id": "mp-863018",
"created_at": "2022-09-04T14:46:25.245004Z",
"structure_string": "Si2 H18 C6 Cl2\n1.0\n7.988406 0.000000 0.000000\n0.000000 6.608991 0.000000\n0.000000 0.126066 6.920110\nSi H C Cl\n2 18 6 2\ndirect\n0.750000 0.314919 0.314593 Si\n0.250000 0.685081 0.685407 Si\n0.947186 0.297333 0.036279 H\n0.552814 0.297333 0.036279 H\n0.953172 0.072102 0.181257 H\n0.546828 0.072102 0.181257 H\n0.443252 0.294274 0.260677 H\n0.056748 0.294274 0.260677 H\n0.361865 0.710137 0.351476 H\n0.138135 0.710137 0.351476 H\n0.250000 0.933345 0.412262 H\n0.750000 0.066655 0.587738 H\n0.861865 0.289863 0.648524 H\n0.638135 0.289863 0.648524 H\n0.943252 0.705726 0.739323 H\n0.556748 0.705726 0.739323 H\n0.453172 0.927898 0.818743 H\n0.046828 0.927898 0.818743 H\n0.447186 0.702667 0.963721 H\n0.052814 0.702667 0.963721 H\n0.945042 0.238290 0.185774 C\n0.554958 0.238290 0.185774 C\n0.250000 0.767084 0.425383 C\n0.750000 0.232916 0.574617 C\n0.445042 0.761710 0.814226 C\n0.054958 0.761710 0.814226 C\n0.750000 0.635510 0.315284 Cl\n0.250000 0.364490 0.684716 Cl\n",
"nsites": 28,
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"elements": [
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"C",
"Cl"
],
"chemical_system": "C-Cl-H-Si",
"density": 0.9875720664367857,
"density_atomic": 0.0766389848967731,
"volume": 365.34930672312373,
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"formula_full": "Si2 H18 C6 Cl2",
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"energy": -141.58097178,
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"updated_at": "2021-11-28T01:37:34.220000Z",
"spacegroup": 11
},
{
"id": "mp-1199328",
"created_at": "2022-09-04T14:46:25.181681Z",
"structure_string": "Ba6 U4 As8 O38\n1.0\n4.853014 9.816809 0.000000\n-4.853014 9.816809 0.000000\n0.000000 1.059526 9.782994\nBa U As O\n6 4 8 38\ndirect\n0.823077 0.912057 0.105453 Ba\n0.087943 0.176923 0.394547 Ba\n0.176923 0.087943 0.894547 Ba\n0.912057 0.823077 0.605453 Ba\n0.619265 0.380735 0.750000 Ba\n0.380735 0.619265 0.250000 Ba\n0.712696 0.649146 0.923228 U\n0.350854 0.287304 0.576772 U\n0.287304 0.350854 0.076772 U\n0.649146 0.712696 0.423228 U\n0.938255 0.441627 0.675100 As\n0.558373 0.061745 0.824900 As\n0.061745 0.558373 0.324900 As\n0.441627 0.938255 0.175100 As\n0.791743 0.291676 0.094397 As\n0.708324 0.208257 0.405603 As\n0.208257 0.708324 0.905603 As\n0.291676 0.791743 0.594397 As\n0.668778 0.479304 0.028189 O\n0.520696 0.331222 0.471811 O\n0.331222 0.520696 0.971811 O\n0.479304 0.668778 0.528189 O\n0.126756 0.300312 0.628075 O\n0.699688 0.873244 0.871925 O\n0.873244 0.699688 0.371925 O\n0.300312 0.126756 0.128075 O\n0.897820 0.604004 0.736433 O\n0.395996 0.102180 0.763567 O\n0.102180 0.395996 0.263567 O\n0.604004 0.897820 0.236433 O\n0.837032 0.481278 0.532514 O\n0.518722 0.162968 0.967486 O\n0.162968 0.518722 0.467486 O\n0.481278 0.837032 0.032514 O\n0.836944 0.621317 0.051628 O\n0.378683 0.163056 0.448372 O\n0.163056 0.378683 0.948372 O\n0.621317 0.836944 0.551628 O\n0.970256 0.222039 0.136170 O\n0.777961 0.029744 0.363830 O\n0.029744 0.777961 0.863830 O\n0.222039 0.970256 0.636170 O\n0.589220 0.676235 0.794154 O\n0.323765 0.410780 0.705846 O\n0.410780 0.323765 0.205846 O\n0.676235 0.589220 0.294154 O\n0.882725 0.369668 0.809560 O\n0.630332 0.117275 0.690440 O\n0.117275 0.630332 0.190440 O\n0.369668 0.882725 0.309560 O\n0.790027 0.175714 0.993062 O\n0.824286 0.209973 0.506938 O\n0.209973 0.824286 0.006938 O\n0.175714 0.790027 0.493062 O\n0.674791 0.325209 0.250000 O\n0.325209 0.674791 0.750000 O\n",
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],
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"formula_full": "Ba6 U4 As8 O38",
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"spacegroup": 15
},
{
"id": "mp-973432",
"created_at": "2022-09-04T14:46:25.184338Z",
"structure_string": "Lu1 Sc1 Rh2\n1.0\n0.000000 3.298200 3.298200\n3.298200 0.000000 3.298200\n3.298200 3.298200 0.000000\nLu Sc Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.852044962728229,
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"volume": 71.75645214033601,
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"formula_full": "Lu1 Sc1 Rh2",
"formula_reduced": "LuScRh2",
"formula_anonymous": "ABC2",
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}