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{
"id": "mp-1187808",
"created_at": "2022-09-04T14:47:07.413095Z",
"structure_string": "U4 Si10 Rh6\n1.0\n-2.910429 4.952985 5.739252\n2.910429 -4.952985 5.739252\n2.910429 4.952985 -5.739252\nU Si Rh\n4 10 6\ndirect\n0.402782 0.633366 0.769416 U\n0.863950 0.133366 0.730584 U\n0.597218 0.366634 0.230584 U\n0.136050 0.866634 0.269416 U\n0.500000 0.250000 0.750000 Si\n0.500000 0.750000 0.250000 Si\n0.222127 0.972127 0.750000 Si\n0.777873 0.027873 0.250000 Si\n0.738626 0.894075 0.844551 Si\n0.049524 0.394075 0.655449 Si\n0.261374 0.105925 0.155449 Si\n0.950476 0.605925 0.344551 Si\n0.777873 0.527873 0.750000 Si\n0.222127 0.472127 0.250000 Si\n0.249872 0.360096 0.889776 Rh\n0.470320 0.860096 0.610224 Rh\n0.529680 0.139904 0.389776 Rh\n0.750128 0.639904 0.110224 Rh\n0.000000 0.750000 0.750000 Rh\n0.000000 0.250000 0.250000 Rh\n",
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},
{
"id": "mp-1196522",
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"structure_string": "U6 H102 C60 N18 O60\n1.0\n0.000000 -0.000000 -6.601564\n-11.699744 -20.264552 -0.000000\n-11.699744 20.264552 0.000000\nU H C N O\n6 102 60 18 60\ndirect\n0.662258 0.206372 0.378379 U\n0.662258 0.621621 0.827993 U\n0.662258 0.172007 0.793628 U\n0.337742 0.793628 0.621621 U\n0.337742 0.378379 0.172007 U\n0.337742 0.827993 0.206372 U\n0.070034 0.350472 0.286548 H\n0.070034 0.713452 0.063923 H\n0.070034 0.936077 0.649528 H\n0.929966 0.649528 0.713452 H\n0.929966 0.286548 0.936077 H\n0.929966 0.063923 0.350472 H\n0.957561 0.322095 0.331525 H\n0.957561 0.668475 0.990571 H\n0.957561 0.009429 0.677905 H\n0.042439 0.677905 0.668475 H\n0.042439 0.331525 0.009429 H\n0.042439 0.990571 0.322095 H\n0.084079 0.235109 0.435005 H\n0.084079 0.564995 0.800104 H\n0.084079 0.199896 0.764891 H\n0.915921 0.764891 0.564995 H\n0.915921 0.435005 0.199896 H\n0.915921 0.800104 0.235109 H\n0.760741 0.577259 0.562813 H\n0.760741 0.437187 0.014446 H\n0.760741 0.985554 0.422741 H\n0.239259 0.422741 0.437187 H\n0.239259 0.562813 0.985554 H\n0.239259 0.014446 0.577259 H\n0.774642 0.496068 0.532527 H\n0.774642 0.467473 0.963541 H\n0.774642 0.036459 0.503932 H\n0.225358 0.503932 0.467473 H\n0.225358 0.532527 0.036459 H\n0.225358 0.963541 0.496068 H\n0.098369 0.210079 0.253888 H\n0.098369 0.746112 0.956192 H\n0.098369 0.043808 0.789921 H\n0.901631 0.789921 0.746112 H\n0.901631 0.253888 0.043808 H\n0.901631 0.956192 0.210079 H\n0.256854 0.252130 0.224437 H\n0.256854 0.775563 0.027693 H\n0.256854 0.972307 0.747870 H\n0.743146 0.747870 0.775563 H\n0.743146 0.224437 0.972307 H\n0.743146 0.027693 0.252130 H\n0.254539 0.002941 0.250163 H\n0.254539 0.749837 0.752778 H\n0.254539 0.247222 0.997059 H\n0.745461 0.997059 0.749837 H\n0.745461 0.250163 0.247222 H\n0.745461 0.752778 0.002941 H\n0.106601 0.070917 0.258252 H\n0.106601 0.741748 0.812665 H\n0.106601 0.187335 0.929083 H\n0.893399 0.929083 0.741748 H\n0.893399 0.258252 0.187335 H\n0.893399 0.812665 0.070917 H\n0.882225 0.351423 0.541215 H\n0.882225 0.458785 0.810209 H\n0.882225 0.189791 0.648577 H\n0.117775 0.648577 0.458785 H\n0.117775 0.541215 0.189791 H\n0.117775 0.810209 0.351423 H\n0.133214 0.345708 0.512040 H\n0.133214 0.487960 0.833668 H\n0.133214 0.166332 0.654292 H\n0.866786 0.654292 0.487960 H\n0.866786 0.512040 0.166332 H\n0.866786 0.833668 0.345708 H\n0.110444 0.230669 0.531102 H\n0.110444 0.468898 0.699567 H\n0.110444 0.300433 0.769331 H\n0.889556 0.769331 0.468898 H\n0.889556 0.531102 0.300433 H\n0.889556 0.699567 0.230669 H\n0.862276 0.264382 0.554327 H\n0.862276 0.445673 0.710055 H\n0.862276 0.289945 0.735618 H\n0.137724 0.735618 0.445673 H\n0.137724 0.554327 0.289945 H\n0.137724 0.710055 0.264382 H\n0.562853 0.568195 0.475460 H\n0.562853 0.524540 0.092735 H\n0.562853 0.907265 0.431805 H\n0.437147 0.431805 0.524540 H\n0.437147 0.475460 0.907265 H\n0.437147 0.092735 0.568195 H\n0.785221 0.518153 0.443341 H\n0.785221 0.556659 0.074811 H\n0.785221 0.925189 0.481847 H\n0.214779 0.481847 0.556659 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C\n0.901286 0.549667 0.901254 C\n0.901286 0.098746 0.648413 C\n0.098714 0.648413 0.549667 C\n0.098714 0.450333 0.098746 C\n0.098714 0.901254 0.351587 C\n0.292320 0.095203 0.342896 C\n0.292320 0.657104 0.752307 C\n0.292320 0.247693 0.904797 C\n0.707680 0.904797 0.657104 C\n0.707680 0.342896 0.247693 C\n0.707680 0.752307 0.095203 C\n0.977264 0.327987 0.496604 C\n0.977264 0.503396 0.831383 C\n0.977264 0.168617 0.672013 C\n0.022736 0.672013 0.503396 C\n0.022736 0.496604 0.168617 C\n0.022736 0.831383 0.327987 C\n0.867365 0.162156 0.480135 C\n0.867365 0.519865 0.682021 C\n0.867365 0.317979 0.837844 C\n0.132635 0.837844 0.519865 C\n0.132635 0.480135 0.317979 C\n0.132635 0.682021 0.162156 C\n0.958463 0.231447 0.512069 C\n0.958463 0.487931 0.719378 C\n0.958463 0.280622 0.768553 C\n0.041537 0.768553 0.487931 C\n0.041537 0.512069 0.280622 C\n0.041537 0.719378 0.231447 C\n0.639769 0.523351 0.468159 C\n0.639769 0.531841 0.055192 C\n0.639769 0.944808 0.476649 C\n0.360231 0.476649 0.531841 C\n0.360231 0.468159 0.944808 C\n0.360231 0.055192 0.523351 C\n0.510331 0.462529 0.428432 C\n0.510331 0.571568 0.034098 C\n0.510331 0.965902 0.537471 C\n0.489669 0.537471 0.571568 C\n0.489669 0.428432 0.965902 C\n0.489669 0.034098 0.462529 C\n0.010781 0.308010 0.284351 N\n0.010781 0.715649 0.023659 N\n0.010781 0.976341 0.691990 N\n0.989219 0.691990 0.715649 N\n0.989219 0.284351 0.976341 N\n0.989219 0.023659 0.308010 N\n0.961355 0.255945 0.465313 N\n0.961355 0.534687 0.790632 N\n0.961355 0.209368 0.744055 N\n0.038645 0.744055 0.534687 N\n0.038645 0.465313 0.209368 N\n0.038645 0.790632 0.255945 N\n0.681706 0.533382 0.535541 N\n0.681706 0.464459 0.997841 N\n0.681706 0.002159 0.466618 N\n0.318294 0.466618 0.464459 N\n0.318294 0.535541 0.002159 N\n0.318294 0.997841 0.533382 N\n0.923617 0.409940 0.464371 O\n0.923617 0.535629 0.945569 O\n0.923617 0.054431 0.590060 O\n0.076383 0.590060 0.535629 O\n0.076383 0.464371 0.054431 O\n0.076383 0.945569 0.409940 O\n0.845313 0.163962 0.311267 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"formula_full": "U6 H102 C60 N18 O60",
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"spacegroup": 147
},
{
"id": "mp-531078",
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"structure_string": "Li26 Co22 O48\n1.0\n9.412502 -0.001010 6.483135\n3.969326 5.557455 19.439569\n0.005110 -0.004405 15.119887\nLi Co O\n26 22 48\ndirect\n0.999311 0.000526 0.000195 Li\n0.253134 0.993633 0.009699 Li\n0.499070 0.993891 0.009395 Li\n0.085236 0.332835 0.999671 Li\n0.416788 0.166550 0.000131 Li\n0.334375 0.339294 0.990744 Li\n0.747999 0.000689 0.000183 Li\n0.248009 0.501597 0.999375 Li\n0.499417 0.999150 0.501504 Li\n0.162154 0.676155 0.990234 Li\n0.580325 0.339471 0.990538 Li\n0.916676 0.166575 0.000104 Li\n0.080217 0.840089 0.989759 Li\n0.334070 0.334089 0.498508 Li\n0.833890 0.332865 0.999831 Li\n0.416692 0.666623 0.000024 Li\n0.171092 0.666262 0.500680 Li\n0.998907 0.001706 0.501798 Li\n0.753076 0.493319 0.010149 Li\n0.916623 0.166753 0.499881 Li\n0.671208 0.657244 0.009656 Li\n0.416742 0.666538 0.500118 Li\n0.585317 0.831720 0.000629 Li\n0.834250 0.331758 0.498132 Li\n0.916557 0.666819 0.999802 Li\n0.662301 0.667031 0.499387 Li\n0.169689 0.161179 0.005048 Co\n0.246604 0.000796 0.500915 Co\n0.998980 0.496833 0.004704 Co\n0.163773 0.166376 0.500712 Co\n0.663639 0.172159 0.994976 Co\n0.082869 0.334218 0.498947 Co\n0.416641 0.166697 0.499958 Co\n0.000086 0.500013 0.499976 Co\n0.500111 0.499815 0.000147 Co\n0.750431 0.999172 0.500987 Co\n0.669534 0.167005 0.499215 Co\n0.250417 0.499639 0.500539 Co\n0.333194 0.833532 0.999827 Co\n0.586696 0.332625 0.499003 Co\n0.086912 0.830637 0.500890 Co\n0.498854 0.502268 0.499376 Co\n0.334457 0.831082 0.500608 Co\n0.746435 0.502716 0.499105 Co\n0.834394 0.836506 0.995283 Co\n0.582923 0.833648 0.499527 Co\n0.916663 0.666650 0.500035 Co\n0.833264 0.833297 0.500060 Co\n0.098589 0.063854 0.261653 O\n0.015290 0.251139 0.245880 O\n0.340910 0.055981 0.285499 O\n0.234805 0.245377 0.262415 O\n0.097180 0.087456 0.738947 O\n0.597145 0.065431 0.261029 O\n0.174968 0.390080 0.283835 O\n0.325316 0.087970 0.737855 O\n0.068664 0.580496 0.259909 O\n0.508001 0.245400 0.262087 O\n0.840230 0.056715 0.284924 O\n0.236207 0.267777 0.739164 O\n0.431434 0.397563 0.261487 O\n0.007981 0.723513 0.284056 O\n0.158299 0.421062 0.738411 O\n0.736127 0.245931 0.260980 O\n0.598533 0.088001 0.737514 O\n0.340042 0.579750 0.261940 O\n0.069160 0.602103 0.737835 O\n0.264554 0.732055 0.260962 O\n0.492415 0.277280 0.714601 O\n0.658198 0.402659 0.272900 O\n0.817987 0.082260 0.754054 O\n0.568972 0.579735 0.260374 O\n0.435066 0.403677 0.753630 O\n0.158187 0.929857 0.245709 O\n0.318025 0.609096 0.727214 O\n0.734741 0.269475 0.738386 O\n0.935010 0.411649 0.245630 O\n0.515380 0.724147 0.272856 O\n0.675200 0.403423 0.754343 O\n0.398295 0.929612 0.246413 O\n0.264350 0.753665 0.739524 O\n0.840856 0.579038 0.262541 O\n0.568725 0.601292 0.739008 O\n0.764209 0.731266 0.262109 O\n0.175131 0.930715 0.727044 O\n0.993178 0.276579 0.715107 O\n0.493264 0.753575 0.738089 O\n0.931549 0.421260 0.737877 O\n0.675022 0.912203 0.261695 O\n0.401878 0.935828 0.738424 O\n0.825339 0.609790 0.716029 O\n0.901826 0.911996 0.262237 O\n0.764692 0.752825 0.740103 O\n0.658303 0.943316 0.716074 O\n0.992468 0.754352 0.737376 O\n0.898300 0.921730 0.754306 O\n",
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"density": 4.709959966339286,
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"volume": 791.4836319276274,
"volume_molar": 4.96502691740021,
"formula_full": "Li26 Co22 O48",
"formula_reduced": "Li13Co11O24",
"formula_anonymous": "A11B13C24",
"energy": -611.01215312,
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"spacegroup": 14
},
{
"id": "mp-1215545",
"created_at": "2022-09-04T14:47:07.422212Z",
"structure_string": "Zn1 Cu2 Au1\n1.0\n-1.977683 -1.977683 0.000000\n0.000000 1.977683 -1.977683\n5.574198 -3.596515 -5.574198\nZn Cu Au\n1 2 1\ndirect\n0.756045 0.243955 0.268134 Zn\n0.501272 0.498728 0.503817 Cu\n0.244160 0.755840 0.732481 Cu\n0.998522 0.001478 0.995567 Au\n",
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],
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"formula_full": "Zn1 Cu2 Au1",
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"formula_anonymous": "ABC2",
"energy": -12.75037553,
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},
{
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]
}