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{
"id": "mp-1194852",
"created_at": "2022-09-04T14:41:32.061862Z",
"structure_string": "Na8 Cd8 P24 H64 O80\n1.0\n-9.492976 0.000000 0.000000\n-0.000000 0.000000 -15.190080\n0.000000 -15.538320 0.000000\nNa Cd P H O\n8 8 24 64 80\ndirect\n0.944085 0.940813 0.348805 Na\n0.444085 0.059187 0.151195 Na\n0.055915 0.559187 0.848805 Na\n0.555915 0.440813 0.651195 Na\n0.055915 0.059187 0.651195 Na\n0.555915 0.940813 0.848805 Na\n0.944085 0.440813 0.151195 Na\n0.444085 0.559187 0.348805 Na\n0.052988 0.045557 0.157397 Cd\n0.552988 0.954443 0.342603 Cd\n0.947012 0.454443 0.657397 Cd\n0.447012 0.545557 0.842603 Cd\n0.947012 0.954443 0.842603 Cd\n0.447012 0.045557 0.657397 Cd\n0.052988 0.545557 0.342603 Cd\n0.552988 0.454443 0.157397 Cd\n0.264684 0.011770 0.466703 P\n0.764684 0.988230 0.033297 P\n0.735316 0.488230 0.966703 P\n0.235316 0.511770 0.533297 P\n0.735316 0.988230 0.533297 P\n0.235316 0.011770 0.966703 P\n0.264684 0.511770 0.033297 P\n0.764684 0.488230 0.466703 P\n0.759335 0.121524 0.273049 P\n0.259335 0.878476 0.226951 P\n0.240665 0.378476 0.773049 P\n0.740665 0.621524 0.726951 P\n0.240665 0.878476 0.726951 P\n0.740665 0.121524 0.773049 P\n0.759335 0.621524 0.226951 P\n0.259335 0.378476 0.273049 P\n0.033490 0.743864 0.466662 P\n0.533490 0.256136 0.033338 P\n0.966510 0.756136 0.966662 P\n0.466510 0.243864 0.533338 P\n0.966510 0.256136 0.533338 P\n0.466510 0.743864 0.966662 P\n0.033490 0.243864 0.033338 P\n0.533490 0.756136 0.466662 P\n0.246883 0.922159 0.446699 H\n0.746883 0.077841 0.053301 H\n0.753117 0.577841 0.946699 H\n0.253117 0.422159 0.553301 H\n0.753117 0.077841 0.553301 H\n0.253117 0.922159 0.946699 H\n0.246883 0.422159 0.053301 H\n0.746883 0.577841 0.446699 H\n0.758759 0.162502 0.354251 H\n0.258759 0.837498 0.145749 H\n0.241241 0.337498 0.854251 H\n0.741241 0.662502 0.645749 H\n0.241241 0.837498 0.645749 H\n0.741241 0.162502 0.854251 H\n0.758759 0.662502 0.145749 H\n0.258759 0.337498 0.354251 H\n0.181610 0.742440 0.459735 H\n0.681610 0.257560 0.040265 H\n0.818390 0.757560 0.959735 H\n0.318390 0.242440 0.540265 H\n0.818390 0.257560 0.540265 H\n0.318390 0.742440 0.959735 H\n0.181610 0.242440 0.040265 H\n0.681610 0.757560 0.459735 H\n0.080647 0.101744 0.467069 H\n0.580647 0.898256 0.032931 H\n0.919353 0.398256 0.967069 H\n0.419353 0.601744 0.532931 H\n0.919353 0.898256 0.532931 H\n0.419353 0.101744 0.967069 H\n0.080647 0.601744 0.032931 H\n0.580647 0.398256 0.467069 H\n0.850081 0.198919 0.165501 H\n0.350081 0.801081 0.334499 H\n0.149919 0.301081 0.665501 H\n0.649919 0.698919 0.834499 H\n0.149919 0.801081 0.834499 H\n0.649919 0.198919 0.665501 H\n0.850081 0.698919 0.334499 H\n0.350081 0.301081 0.165501 H\n0.038354 0.645716 0.570409 H\n0.538354 0.354284 0.929591 H\n0.961646 0.854284 0.070409 H\n0.461646 0.145716 0.429591 H\n0.961646 0.354284 0.429591 H\n0.461646 0.645716 0.070409 H\n0.038354 0.145716 0.929591 H\n0.538354 0.854284 0.570409 H\n0.734550 0.815272 0.265756 H\n0.234550 0.184728 0.234244 H\n0.265450 0.684728 0.765756 H\n0.765450 0.315272 0.734244 H\n0.265450 0.184728 0.734244 H\n0.765450 0.815272 0.765756 H\n0.734550 0.315272 0.234244 H\n0.234550 0.684728 0.265756 H\n0.736503 0.898513 0.204053 H\n0.236503 0.101487 0.295947 H\n0.263497 0.601487 0.704053 H\n0.763497 0.398513 0.795947 H\n0.263497 0.101487 0.795947 H\n0.763497 0.898513 0.704053 H\n0.736503 0.398513 0.295947 H\n0.236503 0.601487 0.204053 H\n0.126138 0.055280 0.427092 O\n0.626138 0.944720 0.072908 O\n0.873862 0.444720 0.927092 O\n0.373862 0.555280 0.572908 O\n0.873862 0.944720 0.572908 O\n0.373862 0.055280 0.927092 O\n0.126138 0.555280 0.072908 O\n0.626138 0.444720 0.427092 O\n0.394719 0.044586 0.417674 O\n0.894719 0.955414 0.082326 O\n0.605281 0.455414 0.917674 O\n0.105281 0.544586 0.582326 O\n0.605281 0.955414 0.582326 O\n0.105281 0.044586 0.917674 O\n0.394719 0.544586 0.082326 O\n0.894719 0.455414 0.417674 O\n0.266086 0.024592 0.563707 O\n0.766086 0.975408 0.936293 O\n0.733914 0.475408 0.063707 O\n0.233914 0.524592 0.436293 O\n0.733914 0.975408 0.436293 O\n0.233914 0.024592 0.063707 O\n0.266086 0.524592 0.936293 O\n0.766086 0.475408 0.563707 O\n0.766545 0.203088 0.207472 O\n0.266545 0.796912 0.292528 O\n0.233455 0.296912 0.707472 O\n0.733455 0.703088 0.792528 O\n0.233455 0.796912 0.792528 O\n0.733455 0.203088 0.707472 O\n0.766545 0.703088 0.292528 O\n0.266545 0.296912 0.207472 O\n0.892049 0.066217 0.264414 O\n0.392049 0.933783 0.235586 O\n0.107951 0.433783 0.764414 O\n0.607951 0.566217 0.735586 O\n0.107951 0.933783 0.735586 O\n0.607951 0.066217 0.764414 O\n0.892049 0.566217 0.235586 O\n0.392049 0.433783 0.264414 O\n0.619538 0.074320 0.260374 O\n0.119538 0.925680 0.239626 O\n0.380462 0.425680 0.760374 O\n0.880462 0.574320 0.739626 O\n0.380462 0.925680 0.739626 O\n0.880462 0.074320 0.760374 O\n0.619538 0.574320 0.239626 O\n0.119538 0.425680 0.260374 O\n0.000844 0.707118 0.560327 O\n0.500844 0.292882 0.939673 O\n0.999156 0.792882 0.060327 O\n0.499156 0.207118 0.439673 O\n0.999156 0.292882 0.439673 O\n0.499156 0.707118 0.060327 O\n0.000844 0.207118 0.939673 O\n0.500844 0.792882 0.560327 O\n0.980132 0.837772 0.461862 O\n0.480131 0.162228 0.038138 O\n0.019869 0.662228 0.961862 O\n0.519868 0.337772 0.538138 O\n0.019869 0.162228 0.538138 O\n0.519868 0.837772 0.961862 O\n0.980132 0.337772 0.038138 O\n0.480131 0.662228 0.461862 O\n0.976580 0.681982 0.396475 O\n0.476580 0.318018 0.103525 O\n0.023420 0.818018 0.896475 O\n0.523420 0.181982 0.603525 O\n0.023420 0.318018 0.603525 O\n0.523420 0.681982 0.896475 O\n0.976580 0.181982 0.103525 O\n0.476580 0.818018 0.396475 O\n0.738272 0.880482 0.264496 O\n0.238272 0.119518 0.235504 O\n0.261728 0.619518 0.764496 O\n0.761728 0.380482 0.735504 O\n0.261728 0.119518 0.735504 O\n0.761728 0.880482 0.764496 O\n0.738272 0.380482 0.235504 O\n0.238272 0.619518 0.264496 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Cd",
"P",
"H",
"O"
],
"chemical_system": "Cd-H-Na-O-P",
"density": 2.35008649749782,
"density_atomic": 0.08212044948658581,
"volume": 2240.6112137763685,
"volume_molar": 7.333302237932469,
"formula_full": "Na8 Cd8 P24 H64 O80",
"formula_reduced": "NaCdP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1078.69727945,
"energy_per_atom": -5.862485214402174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1023.7372794499998,
"band_gap": 4.9967,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.687000Z",
"spacegroup": 61
},
{
"id": "mp-1205023",
"created_at": "2022-09-04T14:47:41.987723Z",
"structure_string": "Sr32 Mn16 Bi32 O104\n1.0\n0.000000 -5.532395 0.000000\n-22.224361 0.000000 0.000000\n0.000000 0.000000 -23.774908\nSr Mn Bi O\n32 16 32 104\ndirect\n0.754255 0.383276 0.681102 Sr\n0.254255 0.616724 0.318898 Sr\n0.254255 0.116724 0.181102 Sr\n0.754255 0.883276 0.818898 Sr\n0.247640 0.262656 0.667281 Sr\n0.747640 0.737344 0.332719 Sr\n0.747640 0.237344 0.167281 Sr\n0.247640 0.762656 0.832719 Sr\n0.747042 0.130926 0.648966 Sr\n0.247042 0.869074 0.351034 Sr\n0.247042 0.369074 0.148966 Sr\n0.747042 0.630926 0.851034 Sr\n0.244824 0.990156 0.646839 Sr\n0.744824 0.009844 0.353161 Sr\n0.744824 0.509844 0.146839 Sr\n0.244824 0.490156 0.853161 Sr\n0.749404 0.861505 0.666621 Sr\n0.249404 0.138495 0.333379 Sr\n0.249404 0.638495 0.166621 Sr\n0.749404 0.361505 0.833379 Sr\n0.253416 0.739042 0.680704 Sr\n0.753416 0.260958 0.319296 Sr\n0.753416 0.760958 0.180704 Sr\n0.253416 0.239042 0.819296 Sr\n0.751603 0.619296 0.691470 Sr\n0.251603 0.380704 0.308530 Sr\n0.251603 0.880704 0.191470 Sr\n0.751603 0.119296 0.808530 Sr\n0.251882 0.502139 0.691989 Sr\n0.751882 0.497861 0.308011 Sr\n0.751882 0.997861 0.191989 Sr\n0.251882 0.002139 0.808011 Sr\n0.251269 0.373513 0.761822 Mn\n0.751269 0.626487 0.238178 Mn\n0.751269 0.126487 0.261822 Mn\n0.251269 0.873513 0.738178 Mn\n0.749621 0.248973 0.741579 Mn\n0.249621 0.751027 0.258421 Mn\n0.249621 0.251027 0.241579 Mn\n0.749621 0.748973 0.758421 Mn\n0.248517 0.124834 0.724778 Mn\n0.748517 0.875166 0.275222 Mn\n0.748517 0.375166 0.224778 Mn\n0.248517 0.624834 0.775222 Mn\n0.748208 0.997178 0.723387 Mn\n0.248208 0.002822 0.276613 Mn\n0.248208 0.502822 0.223387 Mn\n0.748208 0.497178 0.776613 Mn\n0.276551 0.391527 0.566280 Bi\n0.776551 0.608473 0.433720 Bi\n0.776551 0.108473 0.066280 Bi\n0.276551 0.891527 0.933720 Bi\n0.728384 0.272325 0.557473 Bi\n0.228384 0.727675 0.442527 Bi\n0.228384 0.227675 0.057473 Bi\n0.728384 0.772325 0.942527 Bi\n0.259893 0.128705 0.553898 Bi\n0.759893 0.871295 0.446102 Bi\n0.759893 0.371295 0.053898 Bi\n0.259893 0.628705 0.946102 Bi\n0.753840 0.997795 0.551523 Bi\n0.253840 0.002204 0.448477 Bi\n0.253840 0.502205 0.051523 Bi\n0.753840 0.497796 0.948477 Bi\n0.231461 0.850614 0.556260 Bi\n0.731461 0.149386 0.443740 Bi\n0.731461 0.649386 0.056260 Bi\n0.231461 0.350614 0.943740 Bi\n0.774528 0.731125 0.567819 Bi\n0.274528 0.268875 0.432181 Bi\n0.274528 0.768875 0.067819 Bi\n0.774528 0.231125 0.932181 Bi\n0.231359 0.616621 0.574382 Bi\n0.731359 0.383379 0.425618 Bi\n0.731359 0.883379 0.074382 Bi\n0.231359 0.116621 0.925618 Bi\n0.730228 0.503859 0.573677 Bi\n0.230228 0.496141 0.426323 Bi\n0.230228 0.996141 0.073677 Bi\n0.730228 0.003859 0.926323 Bi\n0.661134 0.400631 0.572246 O\n0.161134 0.599369 0.427754 O\n0.161134 0.099369 0.072246 O\n0.661134 0.900631 0.927754 O\n0.344449 0.292898 0.560152 O\n0.844449 0.707102 0.439848 O\n0.844449 0.207102 0.060152 O\n0.344449 0.792898 0.939848 O\n0.660553 0.179145 0.548660 O\n0.160553 0.820855 0.451340 O\n0.160553 0.320855 0.048660 O\n0.660553 0.679145 0.951340 O\n0.989575 0.062828 0.582944 O\n0.489575 0.937172 0.417056 O\n0.489575 0.437172 0.082944 O\n0.989575 0.562828 0.917056 O\n0.487263 0.060594 0.584831 O\n0.987263 0.939406 0.415169 O\n0.987263 0.439406 0.084831 O\n0.487263 0.560594 0.915169 O\n0.163939 0.942926 0.546061 O\n0.663939 0.057074 0.453939 O\n0.663939 0.557074 0.046061 O\n0.163939 0.442926 0.953939 O\n0.849629 0.828183 0.566073 O\n0.349629 0.171817 0.433927 O\n0.349629 0.671817 0.066073 O\n0.849629 0.328183 0.933927 O\n0.159445 0.719476 0.572915 O\n0.659445 0.280524 0.427085 O\n0.659445 0.780524 0.072915 O\n0.159445 0.219476 0.927085 O\n0.842718 0.610206 0.579221 O\n0.342718 0.389794 0.420779 O\n0.342718 0.889794 0.079221 O\n0.842718 0.110206 0.920779 O\n0.340789 0.509623 0.579270 O\n0.840789 0.490377 0.420730 O\n0.840789 0.990377 0.079270 O\n0.340789 0.009623 0.920730 O\n0.227296 0.385249 0.653952 O\n0.727296 0.614751 0.346048 O\n0.727296 0.114751 0.153952 O\n0.227296 0.885249 0.846048 O\n0.763520 0.266730 0.646760 O\n0.263520 0.733270 0.353240 O\n0.263520 0.233270 0.146760 O\n0.763520 0.766730 0.853240 O\n0.231991 0.156702 0.638634 O\n0.731991 0.843298 0.361366 O\n0.731991 0.343298 0.138634 O\n0.231991 0.656702 0.861366 O\n0.733013 0.967991 0.638221 O\n0.233013 0.032009 0.361779 O\n0.233013 0.532009 0.138221 O\n0.733013 0.467991 0.861779 O\n0.264410 0.857703 0.649423 O\n0.764410 0.142297 0.350577 O\n0.764410 0.642297 0.149423 O\n0.264410 0.357703 0.850577 O\n0.727502 0.734454 0.656571 O\n0.227502 0.265546 0.343429 O\n0.227502 0.765546 0.156571 O\n0.727502 0.234454 0.843429 O\n0.271109 0.618159 0.662722 O\n0.771109 0.381841 0.337278 O\n0.771109 0.881841 0.162722 O\n0.271109 0.118159 0.837278 O\n0.771617 0.502460 0.661674 O\n0.271617 0.497540 0.338326 O\n0.271617 0.997540 0.161674 O\n0.771617 0.002460 0.838326 O\n0.008656 0.437794 0.762562 O\n0.508656 0.562206 0.237438 O\n0.508656 0.062206 0.262562 O\n0.008656 0.937794 0.737438 O\n0.507379 0.433809 0.758383 O\n0.007379 0.566191 0.241617 O\n0.007379 0.066191 0.258383 O\n0.507379 0.933809 0.741617 O\n0.993083 0.313075 0.751180 O\n0.493083 0.686925 0.248820 O\n0.493083 0.186925 0.251180 O\n0.993083 0.813075 0.748820 O\n0.492592 0.309644 0.748419 O\n0.992592 0.690356 0.251581 O\n0.992592 0.190356 0.248419 O\n0.492592 0.809644 0.751581 O\n0.007500 0.188627 0.741359 O\n0.507500 0.811373 0.258641 O\n0.507500 0.311373 0.241359 O\n0.007500 0.688627 0.758641 O\n0.508386 0.184581 0.737483 O\n0.008386 0.815419 0.262517 O\n0.008386 0.315419 0.237483 O\n0.508386 0.684581 0.762517 O\n0.988832 0.063525 0.726089 O\n0.488832 0.936475 0.273911 O\n0.488832 0.436475 0.226089 O\n0.988832 0.563525 0.773911 O\n0.489693 0.058764 0.726037 O\n0.989693 0.941236 0.273963 O\n0.989693 0.441236 0.226037 O\n0.489693 0.558764 0.773963 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-Mn-O-Sr",
"density": 6.836023373341331,
"density_atomic": 0.06294431547547476,
"volume": 2923.218699100678,
"volume_molar": 9.567410042526287,
"formula_full": "Sr32 Mn16 Bi32 O104",
"formula_reduced": "Sr4Mn2Bi4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -1261.51405968,
"energy_per_atom": -6.856054672173912,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -1163.37805968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 64.0000893,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.379000Z",
"spacegroup": 33
},
{
"id": "mp-1196572",
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"formula_full": "H112 Pt8 Br20 N36 O8",
"formula_reduced": "H28Pt2Br5N9O2",
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{
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0.353717 Pd\n0.576505 0.724332 0.146283 Pd\n0.921951 0.775668 0.852173 Pd\n0.569779 0.647827 0.923495 Pd\n0.930221 0.353717 0.578049 Pd\n0.724332 0.146283 0.576505 Pd\n0.775668 0.852173 0.921951 Pd\n0.647827 0.923495 0.569779 Pd\n0.353717 0.578049 0.930221 Pd\n0.146283 0.576505 0.724332 Pd\n0.852173 0.921951 0.775668 Pd\n0.092845 0.730612 0.647424 Pd\n0.407155 0.554579 0.137767 Pd\n0.416812 0.769388 0.362233 Pd\n0.083188 0.945421 0.852576 Pd\n0.647424 0.092845 0.730612 Pd\n0.137767 0.407155 0.554579 Pd\n0.362233 0.416812 0.769388 Pd\n0.852576 0.083188 0.945421 Pd\n0.730612 0.647424 0.092845 Pd\n0.554579 0.137767 0.407155 Pd\n0.769388 0.362233 0.416812 Pd\n0.945421 0.852576 0.083188 Pd\n0.907155 0.269388 0.352576 Pd\n0.592845 0.445421 0.862233 Pd\n0.583188 0.230612 0.637767 Pd\n0.916812 0.054579 0.147424 Pd\n0.352576 0.907155 0.269388 Pd\n0.862233 0.592845 0.445421 Pd\n0.637767 0.583188 0.230612 Pd\n0.147424 0.916812 0.054579 Pd\n0.269388 0.352576 0.907155 Pd\n0.445421 0.862233 0.592845 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"nelements": 3,
"elements": [
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"density": 9.810904117330725,
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"volume": 2300.4501865595726,
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"updated_at": "2021-11-28T01:34:29.869000Z",
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},
{
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"elements": [
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],
"chemical_system": "C-Cl",
"density": 1.8763731695732895,
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"volume": 2453.6612024126825,
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"formula_full": "C160 Cl24",
"formula_reduced": "C20Cl3",
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"updated_at": "2021-11-28T01:35:47.291000Z",
"spacegroup": 15
},
{
"id": "mp-1204347",
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}