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{
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{
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"formula_full": "Ca1 Eu1 In1 Sb1 O6",
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{
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{
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"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.287751 0.000000 0.000687\n0.000000 14.291663 0.000014\n0.000760 0.000004 4.765610\nLi Ni P O\n4 4 4 16\ndirect\n0.999999 0.248233 0.750003 Li\n0.999998 0.751768 0.249998 Li\n0.499999 0.251753 0.249997 Li\n0.499998 0.748247 0.750005 Li\n0.500001 0.436919 0.749999 Ni\n0.500000 0.563078 0.250010 Ni\n0.000022 0.063297 0.249996 Ni\n0.000021 0.936701 0.749970 Ni\n0.999996 0.389863 0.249998 P\n0.999995 0.610137 0.750002 P\n0.499998 0.889900 0.249991 P\n0.500001 0.110102 0.750013 P\n0.185554 0.329767 0.466697 O\n0.185548 0.670229 0.966697 O\n0.314374 0.170193 0.966779 O\n0.314375 0.829805 0.466775 O\n0.685618 0.170201 0.533232 O\n0.685625 0.829805 0.033230 O\n0.814440 0.329771 0.033304 O\n0.814439 0.670231 0.533301 O\n0.259196 0.049272 0.588959 O\n0.259194 0.950728 0.088953 O\n0.240727 0.450690 0.088968 O\n0.240723 0.549310 0.588968 O\n0.759267 0.549309 0.911039 O\n0.759270 0.450689 0.411037 O\n0.740813 0.049272 0.911039 O\n0.740807 0.950731 0.411038 O\n",
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{
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"created_at": "2022-09-04T14:40:22.235418Z",
"structure_string": "Sr1 Al9 Co2\n1.0\n3.954047 -6.848610 0.000000\n3.954047 6.848610 0.000000\n0.000000 0.000000 3.912920\nSr Al Co\n1 9 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.214179 0.428359 0.500000 Al\n0.785821 0.214179 0.500000 Al\n0.428359 0.214179 0.500000 Al\n0.571641 0.785821 0.500000 Al\n0.214179 0.785821 0.500000 Al\n0.785821 0.571641 0.500000 Al\n0.333333 0.666667 0.000000 Co\n0.666667 0.333333 0.000000 Co\n",
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"volume": 211.9216015477355,
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"formula_full": "Sr1 Al9 Co2",
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{
"id": "mp-1219683",
"created_at": "2022-09-04T14:40:25.278592Z",
"structure_string": "Rb6 Ti8 Tl2 P8 O40\n1.0\n10.688237 0.000000 0.000000\n0.000000 6.575444 0.000000\n0.000000 0.022099 13.125163\nRb Ti Tl P O\n6 8 2 8 40\ndirect\n0.424846 0.695237 0.894378 Rb\n0.924846 0.304763 0.105622 Rb\n0.674308 0.282912 0.883184 Rb\n0.174308 0.717088 0.116816 Rb\n0.173548 0.784224 0.616140 Rb\n0.673548 0.215776 0.383860 Rb\n0.997790 0.998629 0.871282 Ti\n0.497790 0.001371 0.128718 Ti\n0.497941 0.498151 0.629136 Ti\n0.997941 0.501849 0.370864 Ti\n0.746187 0.765459 0.746889 Ti\n0.246187 0.234541 0.253111 Ti\n0.246269 0.264676 0.752973 Ti\n0.746269 0.735324 0.247027 Ti\n0.924847 0.199206 0.604921 Tl\n0.424847 0.800794 0.395079 Tl\n0.487871 0.002381 0.680228 P\n0.987871 0.997619 0.319772 P\n0.987938 0.501809 0.819617 P\n0.487938 0.498191 0.180383 P\n0.740918 0.834619 0.999633 P\n0.240918 0.165381 0.000367 P\n0.240694 0.335001 0.500030 P\n0.740694 0.664999 0.499970 P\n0.852191 0.979754 0.986075 O\n0.352191 0.020246 0.013925 O\n0.352302 0.481156 0.513048 O\n0.852302 0.518844 0.486952 O\n0.762083 0.695954 0.095117 O\n0.262083 0.304046 0.904883 O\n0.261471 0.197120 0.404656 O\n0.761471 0.802880 0.595344 O\n0.516645 0.191964 0.614040 O\n0.016645 0.808036 0.385960 O\n0.016638 0.691172 0.885850 O\n0.516638 0.308828 0.114150 O\n0.373025 0.044467 0.750994 O\n0.873025 0.955533 0.249006 O\n0.873024 0.544508 0.748736 O\n0.373024 0.455492 0.251264 O\n0.611863 0.548461 0.722982 O\n0.111863 0.451539 0.277018 O\n0.112328 0.048705 0.777436 O\n0.612328 0.951295 0.222564 O\n0.358567 0.459787 0.720652 O\n0.858567 0.540213 0.279348 O\n0.858374 0.960533 0.779078 O\n0.358374 0.039467 0.220922 O\n0.601079 0.957820 0.751339 O\n0.101079 0.042180 0.248661 O\n0.101352 0.458142 0.748572 O\n0.601352 0.541858 0.251428 O\n0.618254 0.961081 0.014325 O\n0.118254 0.038919 0.985675 O\n0.117929 0.461191 0.485778 O\n0.617929 0.538809 0.514222 O\n0.457580 0.812673 0.614810 O\n0.957580 0.187327 0.385190 O\n0.957566 0.312705 0.885390 O\n0.457566 0.687295 0.114610 O\n0.719375 0.703024 0.902480 O\n0.219375 0.296976 0.097520 O\n0.220277 0.203911 0.597504 O\n0.720277 0.796089 0.402496 O\n",
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{
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"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.628589 -2.820800 0.000000\n1.628589 2.820800 0.000000\n0.000000 0.000000 36.871619\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093923 Mo\n0.666667 0.333333 0.906077 Mo\n0.333333 0.666667 0.718179 W\n0.666667 0.333333 0.281821 W\n0.333333 0.666667 0.328094 Se\n0.666667 0.333333 0.671906 Se\n0.666667 0.333333 0.764470 Se\n0.333333 0.666667 0.235530 Se\n0.333333 0.666667 0.947902 S\n0.666667 0.333333 0.052098 S\n0.666667 0.333333 0.135753 S\n0.333333 0.666667 0.864247 S\n",
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{
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{
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"structure_string": "Sr2 H32 O20\n1.0\n6.323298 0.000000 0.000000\n0.247682 6.451495 0.000000\n0.492447 0.238100 11.391957\nSr H O\n2 32 20\ndirect\n0.000318 0.994127 0.758678 Sr\n0.983525 0.004058 0.238193 Sr\n0.994957 0.347483 0.617697 H\n0.732570 0.390861 0.648523 H\n0.030548 0.601505 0.642375 H\n0.287415 0.595620 0.648761 H\n0.407046 0.197329 0.649668 H\n0.311376 0.133699 0.529575 H\n0.630230 0.722473 0.656181 H\n0.705218 0.877175 0.552901 H\n0.267636 0.385496 0.143311 H\n0.142748 0.317986 0.030375 H\n0.963198 0.545618 0.129995 H\n0.722181 0.608467 0.151392 H\n0.595934 0.262933 0.144634 H\n0.675838 0.135652 0.030586 H\n0.385077 0.720677 0.149177 H\n0.453588 0.955048 0.129026 H\n0.269519 0.623172 0.354997 H\n0.132698 0.714008 0.461474 H\n0.724297 0.372336 0.352715 H\n0.864374 0.297042 0.456017 H\n0.643091 0.731084 0.371458 H\n0.564356 0.969853 0.386804 H\n0.409164 0.301984 0.334447 H\n0.288214 0.975243 0.384592 H\n0.720900 0.606195 0.855678 H\n0.851090 0.680891 0.966457 H\n0.034275 0.455086 0.873883 H\n0.278818 0.391961 0.852325 H\n0.399598 0.725950 0.853463 H\n0.317718 0.858556 0.964635 H\n0.546735 0.043371 0.872340 H\n0.606249 0.283440 0.857228 H\n0.522984 0.507467 0.687592 O\n0.483373 0.479796 0.187204 O\n0.466396 0.452914 0.316702 O\n0.510078 0.504682 0.818908 O\n0.853852 0.291385 0.615804 O\n0.155761 0.680256 0.622794 O\n0.274518 0.156994 0.617049 O\n0.711597 0.854005 0.638247 O\n0.129036 0.329035 0.117916 O\n0.860840 0.667753 0.124256 O\n0.662489 0.124476 0.118771 O\n0.331758 0.862003 0.121621 O\n0.161429 0.734755 0.376342 O\n0.866051 0.310609 0.369124 O\n0.699464 0.867048 0.384061 O\n0.371104 0.100961 0.394302 O\n0.860962 0.667259 0.879608 O\n0.136430 0.332706 0.876669 O\n0.332465 0.866383 0.877433 O\n0.663961 0.139209 0.883378 O\n",
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{
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"structure_string": "Mg2 Co8 O12\n1.0\n1.482093 -4.939532 0.000000\n1.482093 4.939532 0.000000\n0.000000 0.000000 15.131812\nMg Co O\n2 8 12\ndirect\n0.341928 0.658072 0.750000 Mg\n0.658072 0.341928 0.250000 Mg\n0.135658 0.864342 0.047773 Co\n0.596695 0.403305 0.639644 Co\n0.864342 0.135658 0.952227 Co\n0.403305 0.596695 0.360356 Co\n0.135658 0.864342 0.452227 Co\n0.864342 0.135658 0.547773 Co\n0.403305 0.596695 0.139644 Co\n0.596695 0.403305 0.860356 Co\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.945304 0.054696 0.840979 O\n0.054696 0.945304 0.159021 O\n0.054696 0.945304 0.340979 O\n0.945304 0.054696 0.659021 O\n0.224022 0.775978 0.926685 O\n0.775978 0.224022 0.073315 O\n0.775978 0.224022 0.426685 O\n0.224022 0.775978 0.573315 O\n0.698266 0.301734 0.750000 O\n0.301734 0.698266 0.250000 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Co-Mg-O",
"density": 5.336894212061289,
"density_atomic": 0.09929799716169392,
"volume": 221.5553246675847,
"volume_molar": 6.064715233071341,
"formula_full": "Mg2 Co8 O12",
"formula_reduced": "Mg(Co2O3)2",
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"spacegroup": 63
},
{
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"density": 6.36324100154623,
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"volume": 97.04188527293655,
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"formula_full": "Np1 Sc3",
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"updated_at": "2021-11-28T01:34:53.090000Z",
"spacegroup": 139
},
{
"id": "mp-1110744",
"created_at": "2022-09-04T14:40:07.141263Z",
"structure_string": "Rb2 Li1 Y1 I6\n1.0\n0.000000 6.009888 6.009888\n6.009888 0.000000 6.009888\n6.009888 6.009888 0.000000\nRb Li Y I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Y\n0.748584 0.251416 0.251416 I\n0.251416 0.251416 0.748584 I\n0.251416 0.748584 0.748584 I\n0.251416 0.748584 0.251416 I\n0.748584 0.251416 0.748584 I\n0.748584 0.748584 0.251416 I\n",
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"elements": [
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],
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"density_atomic": 0.023034079879080772,
"volume": 434.13932974513386,
"volume_molar": 26.144481531772513,
"formula_full": "Rb2 Li1 Y1 I6",
"formula_reduced": "Rb2LiYI6",
"formula_anonymous": "ABC2D6",
"energy": -35.72412901,
"energy_per_atom": -3.572412901,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:53.091000Z",
"spacegroup": 225
}
]
}