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{
"id": "mp-1204558",
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"structure_string": "Bi4 Ru20 C72 O72\n1.0\n11.664139 -0.002798 0.068432\n2.811609 15.885379 4.796122\n0.013332 0.011850 18.005778\nBi Ru C O\n4 20 72 72\ndirect\n0.612931 0.787266 0.243197 Bi\n0.387069 0.212734 0.756803 Bi\n0.997111 0.765600 0.752517 Bi\n0.002889 0.234400 0.247483 Bi\n0.756871 0.886612 0.143626 Ru\n0.243129 0.113388 0.856374 Ru\n0.832829 0.699292 0.219279 Ru\n0.167171 0.300708 0.780721 Ru\n0.501420 0.819444 0.371147 Ru\n0.498580 0.180556 0.628853 Ru\n0.375616 0.797906 0.228344 Ru\n0.624384 0.202094 0.771656 Ru\n0.396164 0.668623 0.378667 Ru\n0.603836 0.331377 0.621333 Ru\n0.807702 0.873305 0.656844 Ru\n0.192298 0.126695 0.343156 Ru\n0.819882 0.683421 0.717910 Ru\n0.180118 0.316579 0.282090 Ru\n0.092537 0.787981 0.884137 Ru\n0.907463 0.212019 0.115863 Ru\n0.228619 0.781436 0.736339 Ru\n0.771381 0.218564 0.263661 Ru\n0.280329 0.645904 0.884817 Ru\n0.719671 0.354096 0.115183 Ru\n0.652563 0.991403 0.122641 C\n0.347437 0.008597 0.877359 C\n0.896351 0.904314 0.086679 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C\n0.858989 0.977567 0.646252 C\n0.141011 0.022433 0.353748 C\n0.663437 0.897534 0.595647 C\n0.336563 0.102466 0.404353 C\n0.728951 0.884167 0.750227 C\n0.271049 0.115833 0.249773 C\n0.897576 0.859753 0.568113 C\n0.102424 0.140247 0.431887 C\n0.863166 0.564932 0.764881 C\n0.136834 0.435068 0.235119 C\n0.669455 0.692385 0.669211 C\n0.330545 0.307615 0.330789 C\n0.905463 0.672317 0.626723 C\n0.094537 0.327683 0.373277 C\n0.753102 0.694676 0.814923 C\n0.246898 0.305324 0.185077 C\n0.185656 0.813349 0.958766 C\n0.814344 0.186651 0.041234 C\n0.986641 0.891221 0.864728 C\n0.013359 0.108779 0.135272 C\n0.005743 0.716371 0.950595 C\n0.994257 0.283629 0.049405 C\n0.384274 0.796720 0.751557 C\n0.615726 0.203280 0.248443 C\n0.186522 0.880935 0.651900 C\n0.813478 0.119065 0.348100 C\n0.258290 0.707916 0.675377 C\n0.741710 0.292084 0.324623 C\n0.384713 0.709263 0.918418 C\n0.615287 0.290737 0.081582 C\n0.165928 0.589861 0.853254 C\n0.834072 0.410139 0.146746 C\n0.275010 0.575706 0.988954 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"elements": [
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"density_atomic": 0.05036358044567134,
"volume": 3335.74377582679,
"volume_molar": 11.957332474596914,
"formula_full": "Bi4 Ru20 C72 O72",
"formula_reduced": "BiRu5(CO)18",
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"updated_at": "2021-11-28T01:36:12.650000Z",
"spacegroup": 2
},
{
"id": "mp-1209142",
"created_at": "2022-09-04T14:45:06.969717Z",
"structure_string": "Tl8 As40 Pb8 S72\n1.0\n8.309638 -0.000000 0.000000\n0.000000 11.133487 0.000000\n0.000000 0.000000 36.088888\nTl As Pb S\n8 40 8 72\ndirect\n0.364954 0.158542 0.122741 Tl\n0.635046 0.841458 0.877259 Tl\n0.135046 0.841458 0.622741 Tl\n0.635046 0.658542 0.377259 Tl\n0.864954 0.158542 0.377259 Tl\n0.364954 0.341458 0.622741 Tl\n0.864954 0.341458 0.877259 Tl\n0.135046 0.658542 0.122741 Tl\n0.043188 0.118248 0.029159 As\n0.956812 0.881752 0.970841 As\n0.456812 0.881752 0.529159 As\n0.956812 0.618248 0.470841 As\n0.543188 0.118248 0.470841 As\n0.043188 0.381752 0.529159 As\n0.543188 0.381752 0.970841 As\n0.456812 0.618248 0.029159 As\n0.374334 0.401757 0.315055 As\n0.625666 0.598243 0.684945 As\n0.125666 0.598243 0.815055 As\n0.625666 0.901757 0.184945 As\n0.874334 0.401757 0.184945 As\n0.374334 0.098243 0.815055 As\n0.874334 0.098243 0.684945 As\n0.125666 0.901757 0.315055 As\n0.283712 0.364024 0.451660 As\n0.716288 0.635976 0.548340 As\n0.216288 0.635976 0.951660 As\n0.716288 0.864024 0.048340 As\n0.783712 0.364024 0.048340 As\n0.283712 0.135976 0.951660 As\n0.783712 0.135976 0.548340 As\n0.216288 0.864024 0.451660 As\n0.364448 0.059622 0.384653 As\n0.635552 0.940378 0.615347 As\n0.135552 0.940378 0.884653 As\n0.635552 0.559622 0.115347 As\n0.864448 0.059622 0.115347 As\n0.364448 0.440378 0.884653 As\n0.864448 0.440378 0.615347 As\n0.135552 0.559622 0.384653 As\n0.293966 0.391593 0.194886 As\n0.706034 0.608407 0.805114 As\n0.206034 0.608407 0.694886 As\n0.706034 0.891593 0.305114 As\n0.793966 0.391593 0.305114 As\n0.293966 0.108407 0.694886 As\n0.793966 0.108407 0.805114 As\n0.206034 0.891593 0.194886 As\n0.394614 0.135802 0.253042 Pb\n0.605386 0.864198 0.746958 Pb\n0.105386 0.864198 0.753042 Pb\n0.605386 0.635802 0.246958 Pb\n0.894614 0.135802 0.246958 Pb\n0.394614 0.364198 0.753042 Pb\n0.894614 0.364198 0.746958 Pb\n0.105386 0.635802 0.253042 Pb\n0.177511 0.371568 0.362782 S\n0.822489 0.628432 0.637218 S\n0.322489 0.628432 0.862782 S\n0.822489 0.871568 0.137218 S\n0.677511 0.371568 0.137218 S\n0.177511 0.128432 0.862782 S\n0.677511 0.128432 0.637218 S\n0.322489 0.871568 0.362782 S\n0.139381 0.087822 0.191228 S\n0.860619 0.912177 0.808772 S\n0.360619 0.912177 0.691228 S\n0.860619 0.587823 0.308772 S\n0.639381 0.087822 0.308772 S\n0.139381 0.412177 0.691228 S\n0.639381 0.412177 0.808772 S\n0.360619 0.587823 0.191228 S\n0.044573 0.305116 0.056573 S\n0.955427 0.694884 0.943427 S\n0.455427 0.694884 0.556573 S\n0.955427 0.805116 0.443427 S\n0.544573 0.305116 0.443427 S\n0.044573 0.194884 0.556573 S\n0.544573 0.194884 0.943427 S\n0.455427 0.805116 0.056573 S\n0.103223 0.385391 0.147206 S\n0.896777 0.614609 0.852794 S\n0.396777 0.614609 0.647206 S\n0.896777 0.885391 0.352794 S\n0.603223 0.385391 0.352794 S\n0.103223 0.114609 0.647206 S\n0.603223 0.114609 0.852794 S\n0.396777 0.885391 0.147206 S\n0.416630 0.495371 0.079821 S\n0.583370 0.504629 0.920179 S\n0.083370 0.504629 0.579821 S\n0.583370 0.995371 0.420179 S\n0.916630 0.495371 0.420179 S\n0.416630 0.004629 0.579821 S\n0.916630 0.004629 0.920179 S\n0.083370 0.995371 0.079821 S\n0.310891 0.113040 0.014983 S\n0.689109 0.886960 0.985017 S\n0.189109 0.886960 0.514983 S\n0.689109 0.613040 0.485017 S\n0.810891 0.113040 0.485017 S\n0.310891 0.386960 0.514983 S\n0.810891 0.386960 0.985017 S\n0.189109 0.613040 0.014983 S\n0.135077 0.102135 0.310357 S\n0.864923 0.897865 0.689643 S\n0.364923 0.897865 0.810357 S\n0.864923 0.602135 0.189643 S\n0.635077 0.102135 0.189643 S\n0.135077 0.397865 0.810357 S\n0.635077 0.397865 0.689643 S\n0.364923 0.602135 0.310357 S\n0.128255 0.385034 0.245479 S\n0.871745 0.614966 0.754521 S\n0.371745 0.614966 0.745479 S\n0.871745 0.885034 0.254521 S\n0.628255 0.385034 0.254521 S\n0.128255 0.114966 0.745479 S\n0.628255 0.114966 0.754521 S\n0.371745 0.885034 0.245479 S\n0.175607 0.061062 0.432860 S\n0.824393 0.938938 0.567140 S\n0.324393 0.938938 0.932860 S\n0.824393 0.561062 0.067140 S\n0.675607 0.061062 0.067140 S\n0.175607 0.438938 0.932860 S\n0.675607 0.438938 0.567140 S\n0.324393 0.561062 0.432860 S\n",
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"volume_molar": 15.708247816569074,
"formula_full": "Tl8 As40 Pb8 S72",
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"spacegroup": 61
},
{
"id": "mp-686514",
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{
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{
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0.254879 Na\n0.476025 0.472198 0.731312 P\n0.976025 0.527802 0.768688 P\n0.023975 0.972198 0.268688 P\n0.523975 0.027802 0.231312 P\n0.493098 0.276568 0.778116 P\n0.993098 0.723432 0.721884 P\n0.006902 0.776568 0.221884 P\n0.506902 0.223432 0.278116 P\n0.475020 0.259755 0.975904 P\n0.975020 0.740245 0.524096 P\n0.024980 0.759755 0.024096 P\n0.524980 0.240245 0.475904 P\n0.276979 0.272423 0.016024 P\n0.776979 0.727577 0.483976 P\n0.223021 0.772423 0.983976 P\n0.723021 0.227577 0.516024 P\n0.267708 0.472206 0.027409 P\n0.767708 0.527794 0.472591 P\n0.232292 0.972206 0.972591 P\n0.732292 0.027793 0.527409 P\n0.226282 0.494690 0.221093 P\n0.726282 0.505310 0.278907 P\n0.273718 0.994690 0.778907 P\n0.773718 0.005310 0.721093 P\n0.026619 0.474031 0.232560 P\n0.526619 0.525969 0.267440 P\n0.473381 0.974031 0.767440 P\n0.973381 0.025969 0.732560 P\n0.010399 0.275876 0.275554 P\n0.510399 0.724124 0.224446 P\n0.489601 0.775876 0.724446 P\n0.989601 0.224124 0.775554 P\n0.025755 0.264747 0.474389 P\n0.525755 0.735253 0.025611 P\n0.474245 0.764747 0.525611 P\n0.974245 0.235253 0.974389 P\n0.224189 0.226610 0.489210 P\n0.724189 0.773390 0.010790 P\n0.275811 0.726610 0.510790 P\n0.775811 0.273390 0.989210 P\n0.244304 0.027247 0.473072 P\n0.744304 0.972753 0.026928 P\n0.255696 0.527247 0.526928 P\n0.755696 0.472753 0.973072 P\n0.223684 0.983756 0.278242 P\n0.723684 0.016244 0.221758 P\n0.276316 0.483756 0.721758 P\n0.776316 0.516244 0.778242 P\n0.634647 0.117517 0.876107 Cd\n0.134647 0.882483 0.623893 Cd\n0.865353 0.617517 0.123893 Cd\n0.365353 0.382483 0.376107 Cd\n0.376781 0.625127 0.875181 Cd\n0.876781 0.374873 0.624819 Cd\n0.123219 0.125127 0.124819 Cd\n0.623219 0.874873 0.375181 Cd\n0.627494 0.621048 0.623763 Cd\n0.127494 0.378952 0.876237 Cd\n0.872506 0.121048 0.376237 Cd\n0.372506 0.878952 0.123763 Cd\n0.884515 0.868392 0.870975 Cd\n0.384515 0.131608 0.629025 Cd\n0.615485 0.368392 0.129025 Cd\n0.115485 0.631608 0.370975 Cd\n",
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},
{
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F\n0.358015 0.958470 0.380426 F\n0.141985 0.541530 0.880426 F\n0.641985 0.041530 0.619574 F\n0.981217 0.363034 0.096326 F\n0.481217 0.863034 0.403674 F\n0.018783 0.636966 0.903674 F\n0.518783 0.136966 0.596326 F\n0.954607 0.418246 0.427705 F\n0.454607 0.918246 0.072295 F\n0.045393 0.581754 0.572295 F\n0.545393 0.081754 0.927705 F\n0.802456 0.367052 0.464421 F\n0.302456 0.867052 0.035579 F\n0.197544 0.632948 0.535579 F\n0.697544 0.132948 0.964421 F\n0.834083 0.522150 0.425865 F\n0.334083 0.022150 0.074135 F\n0.165917 0.477850 0.574135 F\n0.665917 0.977850 0.925865 F\n",
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],
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"density": 2.1471690480511687,
"density_atomic": 0.07297457948223433,
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"volume_molar": 8.252381586475726,
"formula_full": "Sm4 H40 C24 S24 N12 O68 F72",
"formula_reduced": "SmH10C6S6N3O17F18",
"formula_anonymous": "AB3C6D6E10F17G18",
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"energy_uncorrected": -1351.58935768,
"band_gap": 5.6686,
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"is_magnetic": false,
"total_magnetization": 6.7e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.341000Z",
"spacegroup": 14
},
{
"id": "mp-1215087",
"created_at": "2022-09-04T14:45:07.252917Z",
"structure_string": "Ag3 S1 I3\n1.0\n14.136630 0.000000 0.000000\n-4.347368 13.589017 0.000000\n-0.045737 -0.452260 17.406178\nAg S I\n3 1 3\ndirect\n0.884006 0.618646 0.903913 Ag\n0.618375 0.903662 0.884349 Ag\n0.893167 0.871371 0.626191 Ag\n0.998961 0.998873 0.999432 S\n0.000054 0.000579 0.536315 I\n0.988468 0.544548 0.989634 I\n0.544638 0.989992 0.987836 I\n",
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"elements": [
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],
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"density": 0.36569203699733177,
"density_atomic": 0.0020934408109973593,
"volume": 3343.7773655826704,
"volume_molar": 287.66711379486884,
"formula_full": "Ag3 S1 I3",
"formula_reduced": "Ag3SI3",
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"energy": -12.19866508,
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"updated_at": "2021-11-28T01:36:51Z",
"spacegroup": 1
}
]
}