HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=48",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=46",
"results": [
{
"id": "mp-557024",
"created_at": "2022-09-04T14:39:09.311736Z",
"structure_string": "Si48 O96\n1.0\n14.434509 0.000000 0.000000\n0.000000 14.434509 0.000000\n0.000000 0.000000 14.434509\nSi O\n48 96\ndirect\n0.104593 0.727594 0.808468 Si\n0.727594 0.191532 0.895407 Si\n0.191532 0.104593 0.272406 Si\n0.104593 0.272406 0.808468 Si\n0.104593 0.272406 0.191532 Si\n0.772406 0.604593 0.308468 Si\n0.272406 0.191532 0.104593 Si\n0.308468 0.227594 0.604593 Si\n0.604593 0.308468 0.227594 Si\n0.395407 0.691532 0.772406 Si\n0.308468 0.772406 0.395407 Si\n0.308468 0.227594 0.395407 Si\n0.808468 0.895407 0.272406 Si\n0.808468 0.104593 0.727594 Si\n0.191532 0.895407 0.272406 Si\n0.727594 0.808468 0.104593 Si\n0.727594 0.191532 0.104593 Si\n0.772406 0.395407 0.308468 Si\n0.604593 0.691532 0.227594 Si\n0.395407 0.308468 0.772406 Si\n0.308468 0.772406 0.604593 Si\n0.895407 0.272406 0.191532 Si\n0.272406 0.808468 0.104593 Si\n0.191532 0.895407 0.727594 Si\n0.191532 0.104593 0.727594 Si\n0.691532 0.227594 0.604593 Si\n0.395407 0.308468 0.227594 Si\n0.227594 0.604593 0.308468 Si\n0.227594 0.604593 0.691532 Si\n0.727594 0.808468 0.895407 Si\n0.604593 0.691532 0.772406 Si\n0.104593 0.727594 0.191532 Si\n0.772406 0.604593 0.691532 Si\n0.691532 0.772406 0.395407 Si\n0.808468 0.895407 0.727594 Si\n0.808468 0.104593 0.272406 Si\n0.895407 0.727594 0.808468 Si\n0.691532 0.227594 0.395407 Si\n0.395407 0.691532 0.227594 Si\n0.772406 0.395407 0.691532 Si\n0.227594 0.395407 0.308468 Si\n0.895407 0.272406 0.808468 Si\n0.227594 0.395407 0.691532 Si\n0.272406 0.191532 0.895407 Si\n0.272406 0.808468 0.895407 Si\n0.604593 0.308468 0.772406 Si\n0.691532 0.772406 0.604593 Si\n0.895407 0.727594 0.191532 Si\n0.107209 0.821022 0.743106 O\n0.821022 0.743106 0.892791 O\n0.847279 0.000000 0.287486 O\n0.321022 0.392791 0.756894 O\n0.712514 0.152721 0.000000 O\n0.607209 0.243106 0.678978 O\n0.000000 0.712514 0.847279 O\n0.500000 0.652721 0.787486 O\n0.743106 0.107209 0.821022 O\n0.107209 0.178978 0.743106 O\n0.135722 0.635722 0.750000 O\n0.635722 0.750000 0.864278 O\n0.500000 0.347279 0.212514 O\n0.892791 0.178978 0.743106 O\n0.250000 0.135722 0.364278 O\n0.743106 0.892791 0.821022 O\n0.212514 0.500000 0.652721 O\n0.256894 0.107209 0.178978 O\n0.135722 0.635722 0.250000 O\n0.243106 0.678978 0.607209 O\n0.743106 0.892791 0.178978 O\n0.107209 0.821022 0.256894 O\n0.250000 0.864278 0.635722 O\n0.787486 0.500000 0.347279 O\n0.347279 0.787486 0.500000 O\n0.756894 0.678978 0.392791 O\n0.364278 0.750000 0.864278 O\n0.750000 0.864278 0.364278 O\n0.712514 0.847279 0.000000 O\n0.178978 0.743106 0.107209 O\n0.678978 0.392791 0.756894 O\n0.500000 0.347279 0.787486 O\n0.347279 0.212514 0.500000 O\n0.000000 0.287486 0.847279 O\n0.392791 0.243106 0.678978 O\n0.750000 0.135722 0.364278 O\n0.750000 0.135722 0.635722 O\n0.750000 0.864278 0.635722 O\n0.652721 0.212514 0.500000 O\n0.821022 0.256894 0.107209 O\n0.250000 0.135722 0.635722 O\n0.892791 0.821022 0.256894 O\n0.135722 0.364278 0.750000 O\n0.607209 0.756894 0.678978 O\n0.256894 0.107209 0.821022 O\n0.364278 0.250000 0.135722 O\n0.135722 0.364278 0.250000 O\n0.178978 0.256894 0.107209 O\n0.743106 0.107209 0.178978 O\n0.243106 0.678978 0.392791 O\n0.178978 0.256894 0.892791 O\n0.500000 0.652721 0.212514 O\n0.256894 0.892791 0.178978 O\n0.787486 0.500000 0.652721 O\n0.364278 0.250000 0.864278 O\n0.000000 0.287486 0.152721 O\n0.864278 0.364278 0.750000 O\n0.256894 0.892791 0.821022 O\n0.321022 0.392791 0.243106 O\n0.678978 0.392791 0.243106 O\n0.635722 0.750000 0.135722 O\n0.635722 0.250000 0.864278 O\n0.152721 0.000000 0.287486 O\n0.635722 0.250000 0.135722 O\n0.392791 0.756894 0.321022 O\n0.152721 0.000000 0.712514 O\n0.892791 0.821022 0.743106 O\n0.892791 0.178978 0.256894 O\n0.243106 0.321022 0.392791 O\n0.287486 0.152721 0.000000 O\n0.287486 0.847279 0.000000 O\n0.392791 0.756894 0.678978 O\n0.243106 0.321022 0.607209 O\n0.107209 0.178978 0.256894 O\n0.178978 0.743106 0.892791 O\n0.607209 0.243106 0.321022 O\n0.364278 0.750000 0.135722 O\n0.864278 0.364278 0.250000 O\n0.212514 0.500000 0.347279 O\n0.392791 0.243106 0.321022 O\n0.864278 0.635722 0.250000 O\n0.678978 0.607209 0.243106 O\n0.821022 0.256894 0.892791 O\n0.321022 0.607209 0.243106 O\n0.652721 0.787486 0.500000 O\n0.000000 0.712514 0.152721 O\n0.250000 0.864278 0.364278 O\n0.756894 0.678978 0.607209 O\n0.756894 0.321022 0.392791 O\n0.321022 0.607209 0.756894 O\n0.678978 0.607209 0.756894 O\n0.607209 0.756894 0.321022 O\n0.821022 0.743106 0.107209 O\n0.864278 0.635722 0.750000 O\n0.756894 0.321022 0.607209 O\n0.847279 0.000000 0.712514 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5923747917106772,
"density_atomic": 0.0478802539515546,
"volume": 3007.502845446469,
"volume_molar": 12.577503799568865,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1197.79126083,
"energy_per_atom": -8.317994866875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.83926083,
"band_gap": 5.6822,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.487000Z",
"spacegroup": 223
},
{
"id": "mp-557981",
"created_at": "2022-09-04T14:44:02.462713Z",
"structure_string": "K24 Co24 P24 O96\n1.0\n0.000000 0.000000 -8.631930\n-9.222296 -15.973409 0.000000\n-9.222135 15.973316 0.000000\nK Co P O\n24 24 24 96\ndirect\n0.481831 0.520452 0.524233 K\n0.481833 0.475768 0.996220 K\n0.481834 0.003782 0.479548 K\n0.981831 0.479548 0.475767 K\n0.981833 0.524232 0.003780 K\n0.981834 0.996218 0.520452 K\n0.485853 0.137558 0.334301 K\n0.485855 0.665700 0.803253 K\n0.485850 0.196750 0.862446 K\n0.985853 0.862442 0.665699 K\n0.985855 0.334300 0.196747 K\n0.985850 0.803250 0.137554 K\n0.477760 0.848844 0.180362 K\n0.477749 0.819632 0.668479 K\n0.477755 0.331516 0.151154 K\n0.977760 0.151156 0.819638 K\n0.977749 0.180368 0.331521 K\n0.977755 0.668484 0.848846 K\n0.455828 0.333390 0.666698 K\n0.955828 0.666610 0.333302 K\n0.955130 0.333394 0.666699 K\n0.455130 0.666606 0.333301 K\n0.499668 0.000001 0.000002 K\n0.999668 -0.000001 0.999998 K\n0.297171 0.329276 0.330489 Co\n0.297171 0.669515 0.998789 Co\n0.297167 0.001212 0.670727 Co\n0.797171 0.670724 0.669511 Co\n0.797171 0.330485 0.001211 Co\n0.797167 0.998788 0.329273 Co\n0.162832 0.990999 0.163600 Co\n0.162821 0.836405 0.827407 Co\n0.162843 0.172601 0.008999 Co\n0.662832 0.009001 0.836400 Co\n0.662821 0.163595 0.172593 Co\n0.662843 0.827399 0.991001 Co\n0.172388 0.165884 0.513457 Co\n0.172399 0.486548 0.652427 Co\n0.172392 0.347575 0.834120 Co\n0.672388 0.834116 0.486543 Co\n0.672399 0.513452 0.347573 Co\n0.672392 0.652425 0.165880 Co\n0.170080 0.821951 0.323659 Co\n0.170077 0.676342 0.498293 Co\n0.170083 0.501704 0.178046 Co\n0.670080 0.178049 0.676341 Co\n0.670077 0.323658 0.501707 Co\n0.670083 0.498296 0.821954 Co\n0.275915 0.156608 0.166117 P\n0.275967 0.833872 0.990472 P\n0.275928 0.009536 0.843412 P\n0.775915 0.843392 0.833883 P\n0.775967 0.166128 0.009528 P\n0.775928 0.990464 0.156588 P\n0.285327 0.318669 0.494164 P\n0.285309 0.505833 0.824475 P\n0.285321 0.175525 0.681364 P\n0.785327 0.681331 0.505836 P\n0.785309 0.494167 0.175525 P\n0.785321 0.824475 0.318636 P\n0.193034 0.003321 0.338816 P\n0.193046 0.661167 0.664501 P\n0.193042 0.335493 0.996676 P\n0.693034 0.996679 0.661184 P\n0.693046 0.338833 0.335499 P\n0.693042 0.664507 0.003324 P\n0.285548 0.657409 0.163656 P\n0.285545 0.836336 0.493753 P\n0.285557 0.506247 0.342601 P\n0.785548 0.342591 0.836344 P\n0.785545 0.163664 0.506247 P\n0.785557 0.493753 0.657399 P\n0.442508 0.141958 0.188475 O\n0.442489 0.811507 0.953467 O\n0.442481 0.046528 0.858043 O\n0.942508 0.858042 0.811525 O\n0.942489 0.188493 0.046533 O\n0.942481 0.953472 0.141957 O\n0.159835 0.109689 0.192858 O\n0.159853 0.807123 0.916808 O\n0.159829 0.083160 0.890307 O\n0.659835 0.890311 0.807142 O\n0.659853 0.192877 0.083192 O\n0.659829 0.916840 0.109693 O\n0.219459 0.289236 0.404830 O\n0.219455 0.595165 0.884411 O\n0.219459 0.115594 0.710756 O\n0.719459 0.710764 0.595170 O\n0.719455 0.404835 0.115589 O\n0.719459 0.884406 0.289244 O\n0.264454 0.929479 0.052971 O\n0.264453 0.947023 0.876523 O\n0.264460 0.123493 0.070514 O\n0.764454 0.070521 0.947029 O\n0.764453 0.052977 0.123477 O\n0.764460 0.876507 0.929486 O\n0.284541 0.415953 0.546407 O\n0.284541 0.453573 0.869558 O\n0.284537 0.130456 0.584024 O\n0.784541 0.584047 0.453593 O\n0.784541 0.546427 0.130442 O\n0.784537 0.869544 0.415976 O\n0.452983 0.284699 0.486490 O\n0.452974 0.513508 0.798219 O\n0.452971 0.201789 0.715296 O\n0.952983 0.715301 0.513510 O\n0.952974 0.486492 0.201781 O\n0.952971 0.798211 0.284704 O\n0.233012 0.786269 0.038054 O\n0.233017 0.961939 0.748212 O\n0.233019 0.251782 0.213726 O\n0.733012 0.213731 0.961946 O\n0.733017 0.038061 0.251787 O\n0.733019 0.748218 0.786274 O\n0.183996 0.283524 0.539340 O\n0.184015 0.460659 0.744204 O\n0.184006 0.255810 0.716472 O\n0.683996 0.716476 0.460660 O\n0.684015 0.539341 0.255796 O\n0.684006 0.744190 0.283528 O\n0.264572 0.973298 0.250419 O\n0.264565 0.749619 0.722872 O\n0.264576 0.277123 0.026700 O\n0.764572 0.026702 0.749581 O\n0.764565 0.250381 0.277128 O\n0.764576 0.722877 0.973300 O\n0.266839 0.088948 0.402727 O\n0.266845 0.597305 0.686232 O\n0.266845 0.313775 0.911048 O\n0.766839 0.911052 0.597273 O\n0.766845 0.402695 0.313768 O\n0.766845 0.686225 0.088952 O\n0.017786 0.015531 0.335770 O\n0.017788 0.664238 0.679767 O\n0.017785 0.320239 0.984465 O\n0.517786 0.984469 0.664230 O\n0.517788 0.335762 0.320233 O\n0.517785 0.679761 0.015535 O\n0.231782 0.939652 0.368222 O\n0.231782 0.631779 0.571432 O\n0.231782 0.428570 0.060343 O\n0.731782 0.060348 0.631778 O\n0.731781 0.368221 0.428568 O\n0.731782 0.571430 0.939657 O\n0.213732 0.635032 0.077271 O\n0.213736 0.922728 0.557759 O\n0.213723 0.442240 0.364963 O\n0.713732 0.364968 0.922729 O\n0.713736 0.077272 0.442241 O\n0.713723 0.557760 0.635037 O\n0.291754 0.754375 0.220886 O\n0.291752 0.779117 0.533485 O\n0.291748 0.466509 0.245617 O\n0.791754 0.245625 0.779114 O\n0.791752 0.220883 0.466515 O\n0.791748 0.533491 0.754383 O\n0.450897 0.619671 0.151636 O\n0.450908 0.848363 0.468029 O\n0.450871 0.531966 0.380326 O\n0.950897 0.380329 0.848364 O\n0.950908 0.151637 0.531971 O\n0.950871 0.468034 0.619674 O\n0.182966 0.620226 0.206618 O\n0.182965 0.793380 0.413606 O\n0.182948 0.586395 0.379770 O\n0.682966 0.379774 0.793382 O\n0.682965 0.206620 0.586394 O\n0.682948 0.413605 0.620230 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Co",
"P",
"O"
],
"chemical_system": "Co-K-O-P",
"density": 3.0245067462041306,
"density_atomic": 0.06606018144619315,
"volume": 2543.1356124390622,
"volume_molar": 9.116143232069549,
"formula_full": "K24 Co24 P24 O96",
"formula_reduced": "KCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1197.7587238,
"energy_per_atom": -7.129516213095239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1092.4947238,
"band_gap": 0.4605000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 72.0000082,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:21.461000Z",
"spacegroup": 173
},
{
"id": "mp-1256499",
"created_at": "2022-09-04T14:42:37.432955Z",
"structure_string": "Si48 O96\n1.0\n14.266482 0.000000 -5.043963\n-7.133241 12.355135 -5.043963\n-0.000000 -0.000000 15.131887\nSi O\n48 96\ndirect\n0.630222 0.394722 0.537824 Si\n0.143102 0.537824 0.407603 Si\n0.764501 0.869778 0.407603 Si\n0.894722 0.130222 0.037824 Si\n0.407603 0.764501 0.869778 Si\n0.907603 0.369778 0.264501 Si\n0.462176 0.592397 0.856898 Si\n0.092397 0.962176 0.356898 Si\n0.105278 0.735499 0.143102 Si\n0.592397 0.856898 0.462176 Si\n0.092397 0.630222 0.735499 Si\n0.962176 0.105278 0.869778 Si\n0.356898 0.764501 0.394722 Si\n0.369778 0.605278 0.462176 Si\n0.235499 0.130222 0.592397 Si\n0.869778 0.962176 0.105278 Si\n0.605278 0.462176 0.369778 Si\n0.105278 0.869778 0.962176 Si\n0.764501 0.394722 0.356898 Si\n0.143102 0.105278 0.735499 Si\n0.856898 0.894722 0.264501 Si\n0.856898 0.462176 0.592397 Si\n0.130222 0.592397 0.235499 Si\n0.264501 0.856898 0.894722 Si\n0.235499 0.605278 0.643102 Si\n0.630222 0.735499 0.092397 Si\n0.537824 0.407603 0.143102 Si\n0.037824 0.643102 0.907603 Si\n0.735499 0.092397 0.630222 Si\n0.369778 0.264501 0.907603 Si\n0.407603 0.143102 0.537824 Si\n0.735499 0.143102 0.105278 Si\n0.894722 0.264501 0.856898 Si\n0.130222 0.037824 0.894722 Si\n0.356898 0.092397 0.962176 Si\n0.394722 0.537824 0.630222 Si\n0.643102 0.235499 0.605278 Si\n0.869778 0.407603 0.764501 Si\n0.394722 0.356898 0.764501 Si\n0.907603 0.037824 0.643102 Si\n0.592397 0.235499 0.130222 Si\n0.037824 0.894722 0.130222 Si\n0.537824 0.630222 0.394722 Si\n0.962176 0.356898 0.092397 Si\n0.462176 0.369778 0.605278 Si\n0.643102 0.907603 0.037824 Si\n0.605278 0.643102 0.235499 Si\n0.264501 0.907603 0.369778 Si\n0.534242 0.181281 0.612037 O\n0.616799 0.840876 0.100368 O\n0.224076 0.840876 0.240507 O\n0.465758 0.818719 0.387963 O\n0.159124 0.899632 0.383200 O\n0.840876 0.100368 0.616799 O\n0.759493 0.483569 0.600368 O\n0.887963 0.318719 0.965758 O\n0.034242 0.422205 0.352961 O\n0.600368 0.759493 0.483569 O\n0.430756 0.612037 0.577795 O\n0.659124 0.883201 0.399632 O\n0.681281 0.147039 0.569244 O\n0.340876 0.116799 0.600368 O\n0.659124 0.275924 0.259493 O\n0.112037 0.930756 0.077795 O\n0.159124 0.759493 0.775924 O\n0.181281 0.069244 0.647039 O\n0.775924 0.159124 0.759493 O\n0.318719 0.965758 0.887963 O\n0.422205 0.569244 0.387963 O\n0.569244 0.387963 0.422205 O\n0.647039 0.181281 0.069244 O\n0.077795 0.465758 0.147039 O\n0.259493 0.659124 0.275924 O\n0.930756 0.077795 0.112037 O\n0.422205 0.352961 0.034242 O\n0.681281 0.034242 0.112037 O\n0.612037 0.577795 0.430756 O\n0.883201 0.983569 0.224076 O\n0.724076 0.740507 0.340876 O\n0.899632 0.016431 0.740507 O\n0.147039 0.077795 0.465758 O\n0.069244 0.922205 0.887963 O\n0.887963 0.069244 0.922205 O\n0.016431 0.775924 0.116799 O\n0.383200 0.724076 0.483569 O\n0.983569 0.224076 0.883201 O\n0.352961 0.034242 0.422205 O\n0.259493 0.100368 0.983569 O\n0.275924 0.259493 0.659124 O\n0.647039 0.965758 0.577795 O\n0.818719 0.930756 0.352961 O\n0.100368 0.983569 0.259493 O\n0.275924 0.516431 0.616799 O\n0.516431 0.399632 0.240507 O\n0.399632 0.240507 0.516431 O\n0.069244 0.647039 0.181281 O\n0.147039 0.569244 0.681281 O\n0.116799 0.600368 0.340876 O\n0.112037 0.681281 0.034242 O\n0.883201 0.399632 0.659124 O\n0.352961 0.818719 0.930756 O\n0.016431 0.740507 0.899632 O\n0.740507 0.899632 0.016431 O\n0.965758 0.577795 0.647039 O\n0.724076 0.483569 0.383200 O\n0.740507 0.340876 0.724076 O\n0.387963 0.465758 0.818719 O\n0.383200 0.159124 0.899632 O\n0.922205 0.534242 0.852961 O\n0.534242 0.852961 0.922205 O\n0.775924 0.116799 0.016431 O\n0.240507 0.516431 0.399632 O\n0.759493 0.775924 0.159124 O\n0.483569 0.383200 0.724076 O\n0.965758 0.887963 0.318719 O\n0.399632 0.659124 0.883201 O\n0.387963 0.422205 0.569244 O\n0.577795 0.647039 0.965758 O\n0.240507 0.224076 0.840876 O\n0.318719 0.852961 0.430756 O\n0.852961 0.430756 0.318719 O\n0.430756 0.318719 0.852961 O\n0.922205 0.887963 0.069244 O\n0.899632 0.383200 0.159124 O\n0.116799 0.016431 0.775924 O\n0.840876 0.240507 0.224076 O\n0.577795 0.430756 0.612037 O\n0.034242 0.112037 0.681281 O\n0.930756 0.352961 0.818719 O\n0.340876 0.724076 0.740507 O\n0.600368 0.340876 0.116799 O\n0.516431 0.616799 0.275924 O\n0.852961 0.922205 0.534242 O\n0.569244 0.681281 0.147039 O\n0.483569 0.600368 0.759493 O\n0.077795 0.112037 0.930756 O\n0.465758 0.147039 0.077795 O\n0.616799 0.275924 0.516431 O\n0.224076 0.883201 0.983569 O\n0.983569 0.259493 0.100368 O\n0.100368 0.616799 0.840876 O\n0.181281 0.612037 0.534242 O\n0.612037 0.534242 0.181281 O\n0.818719 0.387963 0.465758 O\n",
"nsites": 144,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7955349511094572,
"density_atomic": 0.05398896659602058,
"volume": 2667.2116374721268,
"volume_molar": 11.154391609421694,
"formula_full": "Si48 O96",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1197.7578039600005,
"energy_per_atom": -8.317762527500003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1131.80580396,
"band_gap": 5.931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.169000Z",
"spacegroup": 230
},
{
"id": "mp-1203858",
"created_at": "2022-09-04T14:46:09.329997Z",
"structure_string": "Rb16 Mo66 S74\n1.0\n-4.707430 -8.147680 -0.002603\n4.702383 -8.144766 0.000000\n0.011435 -5.423243 46.162642\nRb Mo S\n16 66 74\ndirect\n0.593302 0.593221 0.220249 Rb\n0.093302 0.093228 0.720249 Rb\n0.406698 0.406779 0.779751 Rb\n0.906698 0.906772 0.279751 Rb\n0.626313 0.626357 0.120969 Rb\n0.126313 0.126361 0.620969 Rb\n0.373687 0.373643 0.879031 Rb\n0.873687 0.873639 0.379031 Rb\n0.659407 0.659429 0.021740 Rb\n0.159407 0.159424 0.521740 Rb\n0.340593 0.340571 0.978260 Rb\n0.840593 0.840576 0.478260 Rb\n0.694809 0.694804 0.915558 Rb\n0.194809 0.194829 0.415558 Rb\n0.305191 0.305196 0.084442 Rb\n0.805191 0.805171 0.584442 Rb\n0.241119 0.394050 0.299799 Mo\n0.394370 0.064786 0.299825 Mo\n0.064922 0.240946 0.299864 Mo\n0.741120 0.565031 0.799799 Mo\n0.564922 0.894269 0.799864 Mo\n0.894370 0.741020 0.799825 Mo\n0.758880 0.605950 0.700201 Mo\n0.605630 0.935214 0.700175 Mo\n0.935078 0.759054 0.700136 Mo\n0.258881 0.434969 0.200201 Mo\n0.435078 0.105731 0.200136 Mo\n0.105630 0.258980 0.200175 Mo\n0.916228 0.583879 0.750041 Mo\n0.583772 0.750148 0.749959 Mo\n0.750000 0.916402 0.750000 Mo\n0.416228 0.249852 0.250041 Mo\n0.250000 0.083598 0.250000 Mo\n0.083772 0.416121 0.249959 Mo\n0.406717 0.730313 0.330418 Mo\n0.730247 0.532743 0.330419 Mo\n0.532657 0.406750 0.330440 Mo\n0.906717 0.032553 0.830418 Mo\n0.032657 0.230153 0.830440 Mo\n0.230247 0.906591 0.830419 Mo\n0.593283 0.269687 0.669582 Mo\n0.269753 0.467257 0.669581 Mo\n0.467343 0.593250 0.669560 Mo\n0.093283 0.967447 0.169582 Mo\n0.967343 0.769847 0.169560 Mo\n0.769753 0.093409 0.169581 Mo\n0.366298 0.559084 0.379656 Mo\n0.559117 0.695092 0.379673 Mo\n0.695005 0.366254 0.379673 Mo\n0.866298 0.194962 0.879656 Mo\n0.195005 0.059068 0.879673 Mo\n0.059117 0.866119 0.879673 Mo\n0.633702 0.440916 0.620344 Mo\n0.440883 0.304908 0.620327 Mo\n0.304995 0.633746 0.620327 Mo\n0.133702 0.805038 0.120344 Mo\n0.804995 0.940932 0.120327 Mo\n0.940883 0.133881 0.120327 Mo\n0.371283 0.698160 0.427431 Mo\n0.698093 0.503247 0.427446 Mo\n0.503193 0.371184 0.427428 Mo\n0.871283 0.003126 0.927431 Mo\n0.003193 0.198195 0.927428 Mo\n0.198093 0.871214 0.927446 Mo\n0.628717 0.301840 0.572569 Mo\n0.301907 0.496753 0.572554 Mo\n0.496807 0.628816 0.572572 Mo\n0.128717 0.996874 0.072569 Mo\n0.996807 0.801805 0.072572 Mo\n0.801907 0.128786 0.072554 Mo\n0.334210 0.529222 0.476140 Mo\n0.529280 0.660461 0.476149 Mo\n0.660382 0.334147 0.476155 Mo\n0.834210 0.160428 0.976140 Mo\n0.160382 0.029316 0.976155 Mo\n0.029280 0.834110 0.976149 Mo\n0.665790 0.470778 0.523860 Mo\n0.470720 0.339539 0.523851 Mo\n0.339618 0.665853 0.523845 Mo\n0.165790 0.839572 0.023860 Mo\n0.839618 0.970684 0.023845 Mo\n0.970720 0.165890 0.023851 Mo\n0.943205 0.542587 0.294957 S\n0.542750 0.219086 0.294980 S\n0.219241 0.943154 0.294965 S\n0.443205 0.719251 0.794957 S\n0.719241 0.042640 0.794965 S\n0.042750 0.443183 0.794980 S\n0.056795 0.457413 0.705043 S\n0.457250 0.780914 0.705020 S\n0.780759 0.056846 0.705035 S\n0.556795 0.280749 0.205043 S\n0.280759 0.957360 0.205035 S\n0.957250 0.556817 0.205020 S\n0.446660 0.053589 0.749954 S\n0.053340 0.750203 0.750046 S\n0.750000 0.446653 0.750000 S\n0.946660 0.249797 0.249954 S\n0.250000 0.553347 0.250000 S\n0.553340 0.946411 0.250046 S\n0.230427 0.596834 0.334123 S\n0.596774 0.838720 0.334139 S\n0.838598 0.230493 0.334160 S\n0.730427 0.338616 0.834123 S\n0.338598 0.096749 0.834160 S\n0.096774 0.730368 0.834139 S\n0.769573 0.403166 0.665877 S\n0.403226 0.161280 0.665861 S\n0.161402 0.769507 0.665840 S\n0.269573 0.661384 0.165877 S\n0.661402 0.903251 0.165840 S\n0.903226 0.269632 0.165861 S\n0.255059 0.860534 0.379125 S\n0.860445 0.505468 0.379160 S\n0.505418 0.254900 0.379134 S\n0.755059 0.005282 0.879125 S\n0.005418 0.360547 0.879134 S\n0.360445 0.754928 0.879160 S\n0.744941 0.139466 0.620875 S\n0.139555 0.494532 0.620840 S\n0.494582 0.745100 0.620866 S\n0.244941 0.994718 0.120875 S\n0.994582 0.639453 0.120866 S\n0.639555 0.245072 0.120840 S\n0.198390 0.564985 0.428016 S\n0.565047 0.808752 0.428035 S\n0.808539 0.198262 0.428044 S\n0.698390 0.308609 0.928016 S\n0.308539 0.065155 0.928044 S\n0.065047 0.698167 0.928035 S\n0.801610 0.435015 0.571984 S\n0.434953 0.191248 0.571965 S\n0.191461 0.801738 0.571956 S\n0.301610 0.691391 0.071984 S\n0.691461 0.934845 0.071956 S\n0.934953 0.301833 0.071965 S\n0.224309 0.833927 0.475756 S\n0.833798 0.466143 0.475792 S\n0.466083 0.224112 0.475769 S\n0.724309 0.966007 0.975756 S\n0.966083 0.334036 0.975769 S\n0.333798 0.724267 0.975792 S\n0.775691 0.166073 0.524244 S\n0.166202 0.533857 0.524208 S\n0.533917 0.775888 0.524231 S\n0.275691 0.033993 0.024244 S\n0.033917 0.665964 0.024231 S\n0.666202 0.275733 0.024208 S\n0.220361 0.219907 0.339822 S\n0.720361 0.719910 0.839822 S\n0.779639 0.780093 0.660178 S\n0.279639 0.280090 0.160178 S\n0.569925 0.569913 0.290290 S\n0.069925 0.069872 0.790290 S\n0.430075 0.430087 0.709710 S\n0.930075 0.930128 0.209710 S\n",
"nsites": 156,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"S"
],
"chemical_system": "Mo-Rb-S",
"density": 4.726538838339524,
"density_atomic": 0.04408476993338371,
"volume": 3538.637044850883,
"volume_molar": 13.660365629899006,
"formula_full": "Rb16 Mo66 S74",
"formula_reduced": "Rb8Mo33S37",
"formula_anonymous": "A8B33C37",
"energy": -1197.58725734,
"energy_per_atom": -7.676841393205128,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1160.36525734,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.057591,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.158000Z",
"spacegroup": 167
},
{
"id": "mp-738639",
"created_at": "2022-09-04T14:42:52.507827Z",
"structure_string": "Ba42 Ir24 Pd9 O99\n1.0\n10.283278 0.006152 0.001864\n-5.136311 8.896353 0.000000\n0.005931 0.003424 30.582915\nBa Ir Pd O\n42 24 9 99\ndirect\n0.656893 0.006980 0.000157 Ba\n0.343107 0.350087 0.999843 Ba\n0.000000 0.637786 0.000000 Ba\n0.333995 0.024728 0.929472 Ba\n0.689089 0.666005 0.929467 Ba\n0.989296 0.320450 0.930777 Ba\n0.666005 0.690732 0.070528 Ba\n0.010704 0.331154 0.069223 Ba\n0.310911 0.976916 0.070533 Ba\n0.326315 0.330191 0.857832 Ba\n0.995039 0.661953 0.854387 Ba\n0.670829 0.999126 0.858025 Ba\n0.673685 0.003875 0.142168 Ba\n0.329171 0.328296 0.141975 Ba\n0.004961 0.666913 0.145613 Ba\n0.675986 0.669669 0.781397 Ba\n0.005122 0.338374 0.787980 Ba\n0.332741 0.001320 0.784082 Ba\n0.324014 0.993683 0.218603 Ba\n0.667259 0.668579 0.215918 Ba\n0.994878 0.333253 0.212020 Ba\n0.312035 0.335046 0.711134 Ba\n0.007017 0.677203 0.710162 Ba\n0.667306 0.976290 0.711236 Ba\n0.687965 0.023011 0.288866 Ba\n0.332694 0.308984 0.288764 Ba\n0.992983 0.670186 0.289838 Ba\n0.355548 0.998370 0.640498 Ba\n0.657823 0.653956 0.640802 Ba\n0.997776 0.360337 0.640939 Ba\n0.644452 0.642822 0.359502 Ba\n0.002224 0.362561 0.359061 Ba\n0.342177 0.996133 0.359198 Ba\n0.336951 0.312238 0.570211 Ba\n0.982859 0.667094 0.569922 Ba\n0.681161 0.011648 0.570605 Ba\n0.663049 0.975287 0.429789 Ba\n0.318839 0.330487 0.429395 Ba\n0.017141 0.684235 0.430078 Ba\n0.668445 0.667314 0.501812 Ba\n1.000000 0.337194 0.500000 Ba\n0.331555 0.998869 0.498188 Ba\n0.662204 0.332195 0.889422 Ir\n0.337796 0.669990 0.110578 Ir\n0.672393 0.337842 0.612094 Ir\n0.327607 0.665449 0.387906 Ir\n0.989269 0.994710 0.544325 Ir\n0.010731 0.005440 0.455675 Ir\n0.665707 0.331150 0.523949 Ir\n0.334293 0.665443 0.476051 Ir\n0.333993 0.669610 0.668624 Ir\n0.666007 0.335616 0.331376 Ir\n0.000081 0.999437 0.903320 Ir\n0.999919 0.999357 0.096680 Ir\n0.002171 0.000364 0.819102 Ir\n0.997829 0.998193 0.180898 Ir\n0.670211 0.332051 0.972908 Ir\n0.329789 0.661840 0.027092 Ir\n0.327631 0.660942 0.837055 Ir\n0.672369 0.333311 0.162945 Ir\n0.994687 0.992970 0.735563 Ir\n0.005313 0.998283 0.264437 Ir\n0.671305 0.339009 0.803844 Ir\n0.328695 0.667703 0.196156 Ir\n0.334579 0.667271 0.752626 Ir\n0.665421 0.332693 0.247374 Ir\n0.000000 0.978851 1.000000 Pd\n0.404994 0.740424 0.932402 Pd\n0.595006 0.335430 0.067598 Pd\n0.598702 0.263980 0.708003 Pd\n0.401298 0.665278 0.291997 Pd\n0.064184 0.066603 0.640195 Pd\n0.935816 0.002420 0.359805 Pd\n0.666196 0.313790 0.427490 Pd\n0.333804 0.647594 0.572510 Pd\n0.326878 0.814871 0.984819 O\n0.491165 0.676232 0.985123 O\n0.169624 0.489649 0.993766 O\n0.673122 0.487994 0.015181 O\n0.830376 0.320025 0.006234 O\n0.508835 0.185067 0.014877 O\n0.814674 0.325110 0.848721 O\n0.505092 0.179350 0.847753 O\n0.668342 0.491702 0.848326 O\n0.185326 0.510436 0.151279 O\n0.331658 0.823360 0.151674 O\n0.494908 0.674258 0.152247 O\n0.993081 0.144257 0.692720 O\n0.149590 0.002446 0.692658 O\n0.828716 0.819433 0.703920 O\n0.006919 0.151176 0.307280 O\n0.171284 0.990716 0.296080 O\n0.850410 0.852855 0.307342 O\n0.677034 0.189506 0.655790 O\n0.514100 0.326509 0.654506 O\n0.833255 0.511399 0.645224 O\n0.322966 0.512472 0.344210 O\n0.166745 0.678145 0.354776 O\n0.485900 0.812410 0.345494 O\n0.497941 0.824168 0.631286 O\n0.324650 0.512844 0.627566 O\n0.186087 0.683129 0.629617 O\n0.502059 0.326228 0.368714 O\n0.813913 0.497042 0.370383 O\n0.675350 0.188194 0.372434 O\n0.829804 0.341492 0.567388 O\n0.511691 0.167575 0.568347 O\n0.657008 0.481749 0.567274 O\n0.170196 0.511689 0.432612 O\n0.342992 0.824741 0.432726 O\n0.488309 0.655885 0.431653 O\n0.998519 0.151476 0.587585 O\n0.140681 0.994845 0.587101 O\n0.816967 0.828957 0.575717 O\n0.001481 0.152957 0.412415 O\n0.183033 0.011990 0.424283 O\n0.859319 0.854164 0.412899 O\n0.328694 0.515042 0.517542 O\n0.180907 0.672023 0.513107 O\n0.489566 0.819850 0.514291 O\n0.671306 0.186348 0.482458 O\n0.510434 0.330284 0.485709 O\n0.819093 0.491117 0.486893 O\n0.000000 0.849448 0.500000 O\n0.849240 0.003987 0.497586 O\n0.150760 0.154747 0.502414 O\n0.841948 0.992395 0.941573 O\n0.151002 0.159130 0.941781 O\n0.007856 0.852433 0.944630 O\n0.158052 0.150447 0.058427 O\n0.992144 0.844576 0.055370 O\n0.848998 0.008128 0.058219 O\n0.995529 0.153854 0.860087 O\n0.162048 0.003228 0.859616 O\n0.843104 0.839833 0.859445 O\n0.004471 0.158325 0.139913 O\n0.156896 0.996729 0.140555 O\n0.837952 0.841180 0.140384 O\n0.831326 0.488517 0.929138 O\n0.658225 0.169124 0.929167 O\n0.508343 0.344124 0.930623 O\n0.168674 0.657191 0.070862 O\n0.491657 0.835781 0.069377 O\n0.341775 0.510899 0.070833 O\n0.332560 0.813868 0.879836 O\n0.478416 0.666081 0.880172 O\n0.159947 0.495164 0.867885 O\n0.667440 0.481308 0.120164 O\n0.840053 0.335217 0.132115 O\n0.521584 0.187665 0.119828 O\n0.840551 0.997366 0.779485 O\n0.159615 0.159724 0.778064 O\n0.006223 0.843867 0.779169 O\n0.159449 0.156814 0.220515 O\n0.993777 0.837644 0.220831 O\n0.840385 0.000109 0.221936 O\n0.663910 0.186288 0.761337 O\n0.524200 0.337836 0.759915 O\n0.838647 0.499265 0.772047 O\n0.336090 0.522378 0.238663 O\n0.161353 0.660618 0.227953 O\n0.475800 0.813637 0.240085 O\n0.490683 0.823179 0.794275 O\n0.329292 0.505930 0.792941 O\n0.182233 0.673962 0.793364 O\n0.509317 0.332496 0.205725 O\n0.817767 0.491730 0.206636 O\n0.670708 0.176638 0.207059 O\n0.341441 0.831160 0.712117 O\n0.487276 0.656235 0.711445 O\n0.168503 0.510916 0.711770 O\n0.658559 0.489718 0.287883 O\n0.831497 0.342413 0.288230 O\n0.512724 0.168959 0.288555 O\n",
"nsites": 174,
"nelements": 4,
"elements": [
"Ba",
"Ir",
"Pd",
"O"
],
"chemical_system": "Ba-Ir-O-Pd",
"density": 7.667056819116377,
"density_atomic": 0.06216942163941618,
"volume": 2798.803582397843,
"volume_molar": 9.686660421144868,
"formula_full": "Ba42 Ir24 Pd9 O99",
"formula_reduced": "Ba14Ir8(PdO11)3",
"formula_anonymous": "A3B8C14D33",
"energy": -1197.4169926,
"energy_per_atom": -6.881706854022989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1129.4039926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.3163417,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.833000Z",
"spacegroup": 5
},
{
"id": "mp-1212145",
"created_at": "2022-09-04T14:43:21.263901Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718510 0.000000 -0.000000\n-0.000000 12.718510 -0.000000\n-0.000000 -0.000000 12.718510\nK Be B P O\n12 12 12 24 100\ndirect\n0.375012 0.375012 0.375012 K\n0.124988 0.624988 0.875012 K\n0.624988 0.875012 0.124988 K\n0.875012 0.124988 0.624988 K\n0.650214 0.650214 0.650214 K\n0.849786 0.349786 0.150214 K\n0.349786 0.150214 0.849786 K\n0.150214 0.849786 0.349786 K\n0.099507 0.099507 0.099507 K\n0.400493 0.900493 0.599507 K\n0.900493 0.599507 0.400493 K\n0.599507 0.400493 0.900493 K\n0.183591 0.566772 0.374838 Be\n0.316409 0.433228 0.874838 Be\n0.816409 0.066772 0.125162 Be\n0.374838 0.183591 0.566772 Be\n0.683591 0.933228 0.625162 Be\n0.874838 0.316409 0.433228 Be\n0.125162 0.816409 0.066772 Be\n0.625162 0.683591 0.933228 Be\n0.566772 0.374838 0.183591 Be\n0.066772 0.125162 0.816409 Be\n0.933228 0.625162 0.683591 Be\n0.433228 0.874838 0.316409 Be\n0.124903 0.141026 0.390562 B\n0.375097 0.858974 0.890562 B\n0.875097 0.641026 0.109438 B\n0.390562 0.124903 0.141026 B\n0.624903 0.358974 0.609438 B\n0.890562 0.375097 0.858974 B\n0.109438 0.875097 0.641026 B\n0.609438 0.624903 0.358974 B\n0.141026 0.390562 0.124903 B\n0.641026 0.109438 0.875097 B\n0.358974 0.609438 0.624903 B\n0.858974 0.890562 0.375097 B\n0.089530 0.356587 0.337998 P\n0.410470 0.643413 0.837998 P\n0.910470 0.856587 0.162002 P\n0.337998 0.089530 0.356587 P\n0.589530 0.143413 0.662002 P\n0.837998 0.410470 0.643413 P\n0.162002 0.910470 0.856587 P\n0.662002 0.589530 0.143413 P\n0.356587 0.337998 0.089530 P\n0.856587 0.162002 0.910470 P\n0.143413 0.662002 0.589530 P\n0.643413 0.837998 0.410470 P\n0.088280 0.606568 0.160387 P\n0.411720 0.393432 0.660387 P\n0.911720 0.106568 0.339613 P\n0.160387 0.088280 0.606568 P\n0.588280 0.893432 0.839613 P\n0.660387 0.411720 0.393432 P\n0.339613 0.911720 0.106568 P\n0.839613 0.588280 0.893432 P\n0.606568 0.160387 0.088280 P\n0.106568 0.339613 0.911720 P\n0.893432 0.839613 0.588280 P\n0.393432 0.660387 0.411720 P\n0.084040 0.121531 0.691680 O\n0.415960 0.878469 0.191680 O\n0.915960 0.621531 0.808320 O\n0.691680 0.084040 0.121531 O\n0.584040 0.378469 0.308320 O\n0.191680 0.415960 0.878469 O\n0.808320 0.915960 0.621531 O\n0.308320 0.584040 0.378469 O\n0.121531 0.691680 0.084040 O\n0.621531 0.808320 0.915960 O\n0.378469 0.308320 0.584040 O\n0.878469 0.191680 0.415960 O\n0.129836 0.622252 0.271657 O\n0.370164 0.377748 0.771657 O\n0.870164 0.122252 0.228343 O\n0.271657 0.129836 0.622252 O\n0.629836 0.877748 0.728343 O\n0.771657 0.370164 0.377748 O\n0.228343 0.870164 0.122252 O\n0.728343 0.629836 0.877748 O\n0.622252 0.271657 0.129836 O\n0.122252 0.228343 0.870164 O\n0.877748 0.728343 0.629836 O\n0.377748 0.771657 0.370164 O\n0.164717 0.442331 0.371456 O\n0.335283 0.557669 0.871456 O\n0.835283 0.942331 0.128544 O\n0.371456 0.164717 0.442331 O\n0.664717 0.057669 0.628544 O\n0.871456 0.335283 0.557669 O\n0.128544 0.835283 0.942331 O\n0.628544 0.664717 0.057669 O\n0.442331 0.371456 0.164717 O\n0.942331 0.128544 0.835283 O\n0.057669 0.628544 0.664717 O\n0.557669 0.871456 0.335283 O\n0.035459 0.102207 0.326652 O\n0.464541 0.897793 0.826652 O\n0.964541 0.602207 0.173348 O\n0.326652 0.035459 0.102207 O\n0.535459 0.397793 0.673348 O\n0.826652 0.464541 0.897793 O\n0.173348 0.964541 0.602207 O\n0.673348 0.535459 0.397793 O\n0.102207 0.326652 0.035459 O\n0.602207 0.173348 0.964541 O\n0.397793 0.673348 0.535459 O\n0.897793 0.826652 0.464541 O\n0.144908 0.253136 0.373397 O\n0.355092 0.746864 0.873397 O\n0.855092 0.753136 0.126603 O\n0.373397 0.144908 0.253136 O\n0.644908 0.246864 0.626603 O\n0.873397 0.355092 0.746864 O\n0.126603 0.855092 0.753136 O\n0.626603 0.644908 0.246864 O\n0.253136 0.373397 0.144908 O\n0.753136 0.126603 0.855092 O\n0.246864 0.626603 0.644908 O\n0.746864 0.873397 0.355092 O\n0.873697 0.873697 0.873697 O\n0.626303 0.126303 0.373697 O\n0.126303 0.373697 0.626303 O\n0.373697 0.626303 0.126303 O\n0.128339 0.621698 0.477504 O\n0.371661 0.378302 0.977504 O\n0.871661 0.121698 0.022496 O\n0.477504 0.128339 0.621698 O\n0.628339 0.878302 0.522496 O\n0.977504 0.371661 0.378302 O\n0.022496 0.871661 0.121698 O\n0.522496 0.628339 0.878302 O\n0.621698 0.477504 0.128339 O\n0.121698 0.022496 0.871661 O\n0.878302 0.522496 0.628339 O\n0.378302 0.977504 0.371661 O\n0.077380 0.350913 0.214277 O\n0.422620 0.649087 0.714277 O\n0.922620 0.850913 0.285723 O\n0.214277 0.077380 0.350913 O\n0.577380 0.149087 0.785723 O\n0.714277 0.422620 0.649087 O\n0.285723 0.922620 0.850913 O\n0.785723 0.577380 0.149087 O\n0.350913 0.214277 0.077380 O\n0.850913 0.285723 0.922620 O\n0.149087 0.785723 0.577380 O\n0.649087 0.714277 0.422620 O\n0.105298 0.122576 0.502620 O\n0.394702 0.877424 0.002620 O\n0.894702 0.622576 0.997380 O\n0.502620 0.105298 0.122576 O\n0.605298 0.377424 0.497380 O\n0.002620 0.394702 0.877424 O\n0.997380 0.894702 0.622576 O\n0.497380 0.605298 0.377424 O\n0.122576 0.502620 0.105298 O\n0.622576 0.997380 0.894702 O\n0.377424 0.497380 0.605298 O\n0.877424 0.002620 0.394702 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-K-O-P",
"density": 2.4620260097203484,
"density_atomic": 0.07776985250554168,
"volume": 2057.3524938677083,
"volume_molar": 7.743541444380234,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1197.39268356,
"energy_per_atom": -7.48370427225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.69268356,
"band_gap": 0.002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 213
},
{
"id": "mp-732003",
"created_at": "2022-09-04T14:48:27.659569Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718496 0.000000 0.000000\n0.000000 12.718496 0.000000\n0.000000 0.000000 12.718496\nK Be B P O\n12 12 12 24 100\ndirect\n0.900401 0.900401 0.900401 K\n0.099599 0.400401 0.599599 K\n0.400401 0.599599 0.099599 K\n0.599599 0.099599 0.400401 K\n0.650401 0.849599 0.150401 K\n0.849599 0.150401 0.650401 K\n0.349599 0.349599 0.349599 K\n0.150401 0.650401 0.849599 K\n0.875000 0.375000 0.125000 K\n0.375000 0.125000 0.875000 K\n0.125000 0.875000 0.375000 K\n0.625000 0.625000 0.625000 K\n0.933688 0.875000 0.183688 Be\n0.816312 0.433688 0.625000 Be\n0.375000 0.316312 0.066312 Be\n0.433688 0.625000 0.816312 Be\n0.316312 0.066312 0.375000 Be\n0.875000 0.183688 0.933688 Be\n0.066312 0.375000 0.316312 Be\n0.183688 0.933688 0.875000 Be\n0.625000 0.816312 0.433688 Be\n0.566312 0.125000 0.683688 Be\n0.683688 0.566312 0.125000 Be\n0.125000 0.683688 0.566312 Be\n0.109206 0.625000 0.140794 B\n0.859206 0.609206 0.875000 B\n0.125000 0.359206 0.890794 B\n0.609206 0.875000 0.859206 B\n0.359206 0.890794 0.125000 B\n0.625000 0.140794 0.109206 B\n0.890794 0.125000 0.359206 B\n0.140794 0.109206 0.625000 B\n0.875000 0.859206 0.609206 B\n0.390794 0.375000 0.640794 B\n0.640794 0.390794 0.375000 B\n0.375000 0.640794 0.390794 B\n0.838559 0.089614 0.143709 P\n0.856291 0.338559 0.410386 P\n0.589614 0.356291 0.161441 P\n0.338559 0.410386 0.856291 P\n0.356291 0.161441 0.589614 P\n0.089614 0.143709 0.838559 P\n0.161441 0.589614 0.356291 P\n0.143709 0.838559 0.089614 P\n0.410386 0.856291 0.338559 P\n0.661441 0.910386 0.643709 P\n0.643709 0.661441 0.910386 P\n0.910386 0.643709 0.661441 P\n0.893709 0.660386 0.088559 P\n0.911441 0.393709 0.839614 P\n0.160386 0.411441 0.106291 P\n0.393709 0.839614 0.911441 P\n0.411441 0.106291 0.160386 P\n0.660386 0.088559 0.893709 P\n0.106291 0.160386 0.411441 P\n0.088559 0.893709 0.660386 P\n0.839614 0.911441 0.393709 P\n0.606291 0.339614 0.588559 P\n0.588559 0.606291 0.339614 P\n0.339614 0.588559 0.606291 P\n0.878617 0.772496 0.128580 O\n0.871420 0.378617 0.727504 O\n0.272496 0.371420 0.121383 O\n0.378617 0.727504 0.871420 O\n0.371420 0.121383 0.272496 O\n0.772496 0.128580 0.878617 O\n0.121383 0.272496 0.371420 O\n0.128580 0.878617 0.772496 O\n0.727504 0.871420 0.378617 O\n0.621383 0.227504 0.628580 O\n0.628580 0.621383 0.227504 O\n0.227504 0.628580 0.621383 O\n0.878580 0.977504 0.128617 O\n0.871383 0.378580 0.522496 O\n0.477504 0.371383 0.121420 O\n0.378580 0.522496 0.871383 O\n0.371383 0.121420 0.477504 O\n0.977504 0.128617 0.878580 O\n0.121420 0.477504 0.371383 O\n0.128617 0.878580 0.977504 O\n0.522496 0.871383 0.378580 O\n0.621420 0.022496 0.628617 O\n0.628617 0.621420 0.022496 O\n0.022496 0.628617 0.621420 O\n0.807949 0.585281 0.121734 O\n0.878266 0.307949 0.914719 O\n0.085281 0.378266 0.192051 O\n0.307949 0.914719 0.878266 O\n0.378266 0.192051 0.085281 O\n0.585281 0.121734 0.807949 O\n0.192051 0.085281 0.378266 O\n0.121734 0.807949 0.585281 O\n0.914719 0.878266 0.307949 O\n0.692051 0.414719 0.621734 O\n0.621734 0.692051 0.414719 O\n0.414719 0.621734 0.692051 O\n0.871734 0.164719 0.057949 O\n0.942051 0.371734 0.335281 O\n0.664719 0.442051 0.128266 O\n0.371734 0.335281 0.942051 O\n0.442051 0.128266 0.664719 O\n0.164719 0.057949 0.871734 O\n0.128266 0.664719 0.442051 O\n0.057949 0.871734 0.164719 O\n0.335281 0.942051 0.371734 O\n0.628266 0.835281 0.557949 O\n0.557949 0.628266 0.835281 O\n0.835281 0.557949 0.628266 O\n0.899365 0.672621 0.964554 O\n0.035446 0.399364 0.827379 O\n0.172621 0.535446 0.100635 O\n0.399364 0.827379 0.035446 O\n0.535446 0.100635 0.172621 O\n0.672621 0.964554 0.899365 O\n0.100635 0.172621 0.535446 O\n0.964554 0.899365 0.672621 O\n0.827379 0.035446 0.399364 O\n0.600635 0.327379 0.464554 O\n0.464554 0.600635 0.327379 O\n0.327379 0.464554 0.600635 O\n0.714554 0.077379 0.149364 O\n0.850635 0.214554 0.422621 O\n0.577379 0.350635 0.285446 O\n0.214554 0.422621 0.850635 O\n0.350635 0.285446 0.577379 O\n0.077379 0.149364 0.714554 O\n0.285446 0.577379 0.350635 O\n0.149364 0.714554 0.077379 O\n0.422621 0.850635 0.214554 O\n0.785446 0.922621 0.649364 O\n0.649364 0.785446 0.922621 O\n0.922621 0.649364 0.785446 O\n0.872854 0.144701 0.247659 O\n0.752341 0.372854 0.355299 O\n0.644701 0.252341 0.127146 O\n0.372854 0.355299 0.752341 O\n0.252341 0.127146 0.644701 O\n0.144701 0.247659 0.872854 O\n0.127146 0.644701 0.252341 O\n0.247659 0.872854 0.144701 O\n0.355299 0.752341 0.372854 O\n0.627146 0.855299 0.747659 O\n0.747659 0.627146 0.855299 O\n0.855299 0.747659 0.627146 O\n0.997659 0.605299 0.122854 O\n0.877146 0.497659 0.894701 O\n0.105299 0.377146 0.002341 O\n0.497659 0.894701 0.877146 O\n0.377146 0.002341 0.105299 O\n0.605299 0.122854 0.997659 O\n0.002341 0.105299 0.377146 O\n0.122854 0.997659 0.605299 O\n0.894701 0.877146 0.497659 O\n0.502341 0.394701 0.622854 O\n0.622854 0.502341 0.394701 O\n0.394701 0.622854 0.502341 O\n0.625000 0.375000 0.875000 O\n0.125000 0.125000 0.125000 O\n0.875000 0.625000 0.375000 O\n0.375000 0.875000 0.625000 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-K-O-P",
"density": 2.4620341400217796,
"density_atomic": 0.07777010932343906,
"volume": 2057.345699934329,
"volume_molar": 7.743515873115782,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1197.29715673,
"energy_per_atom": -7.483107229562501,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.59715673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.7144246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:24.395000Z",
"spacegroup": 212
},
{
"id": "mp-868019",
"created_at": "2022-09-04T14:41:54.848713Z",
"structure_string": "Mg8 B48 O120\n1.0\n12.144031 0.000000 0.000000\n0.000000 21.885092 0.000000\n0.000000 0.000000 7.898399\nMg B O\n8 48 120\ndirect\n0.914737 0.122440 0.430501 Mg\n0.414737 0.377560 0.569499 Mg\n0.085263 0.622440 0.069499 Mg\n0.585263 0.877560 0.930501 Mg\n0.085263 0.877560 0.569499 Mg\n0.585263 0.622440 0.430501 Mg\n0.914737 0.377560 0.930501 Mg\n0.414737 0.122440 0.069499 Mg\n0.162366 0.364202 0.117913 B\n0.662366 0.135798 0.882087 B\n0.837634 0.864202 0.382087 B\n0.337634 0.635798 0.617913 B\n0.837634 0.635798 0.882087 B\n0.337634 0.864202 0.117913 B\n0.162366 0.135798 0.617913 B\n0.662366 0.364202 0.382087 B\n0.012479 0.322515 0.305547 B\n0.512479 0.177485 0.694453 B\n0.987521 0.822515 0.194453 B\n0.487521 0.677485 0.805547 B\n0.987521 0.677485 0.694453 B\n0.487521 0.822515 0.305547 B\n0.012479 0.177485 0.805547 B\n0.512479 0.322515 0.194453 B\n0.034228 0.435439 0.274471 B\n0.534228 0.064561 0.725529 B\n0.965772 0.935439 0.225529 B\n0.465772 0.564561 0.774471 B\n0.965772 0.564561 0.725529 B\n0.465772 0.935439 0.274471 B\n0.034228 0.064561 0.774471 B\n0.534228 0.435439 0.225529 B\n0.171782 0.263264 0.236275 B\n0.671782 0.236736 0.763725 B\n0.828218 0.763264 0.263725 B\n0.328218 0.736736 0.736275 B\n0.828218 0.736736 0.763725 B\n0.328218 0.763264 0.236275 B\n0.171782 0.236736 0.736275 B\n0.671782 0.263264 0.263725 B\n0.944204 0.391628 0.523332 B\n0.444204 0.108372 0.476668 B\n0.055796 0.891628 0.976668 B\n0.555796 0.608372 0.023332 B\n0.055796 0.608372 0.476668 B\n0.555796 0.891628 0.523332 B\n0.944204 0.108372 0.023332 B\n0.444204 0.391628 0.976668 B\n0.211087 0.470956 0.155545 B\n0.711087 0.029044 0.844455 B\n0.788913 0.970956 0.344455 B\n0.288913 0.529044 0.655545 B\n0.788913 0.529044 0.844455 B\n0.288913 0.970956 0.155545 B\n0.211087 0.029044 0.655545 B\n0.711087 0.470956 0.344455 B\n0.218720 0.305404 0.136661 O\n0.718720 0.194596 0.863339 O\n0.781280 0.805404 0.363339 O\n0.281280 0.694596 0.636661 O\n0.781280 0.694596 0.863339 O\n0.281280 0.805404 0.136661 O\n0.218720 0.194596 0.636661 O\n0.718720 0.305404 0.363339 O\n0.078484 0.362451 0.982333 O\n0.578484 0.137549 0.017667 O\n0.921516 0.862451 0.517667 O\n0.421516 0.637549 0.482333 O\n0.921516 0.637549 0.017667 O\n0.421516 0.862451 0.982333 O\n0.078484 0.137549 0.482333 O\n0.578484 0.362451 0.517667 O\n0.096508 0.374510 0.279363 O\n0.596508 0.125490 0.720637 O\n0.903492 0.874510 0.220637 O\n0.403492 0.625490 0.779363 O\n0.903492 0.625490 0.720637 O\n0.403492 0.874510 0.279363 O\n0.096508 0.125490 0.779363 O\n0.596508 0.374510 0.220637 O\n0.238082 0.414386 0.092839 O\n0.738082 0.085614 0.907161 O\n0.761918 0.914386 0.407161 O\n0.261918 0.585614 0.592839 O\n0.761918 0.585614 0.907161 O\n0.261918 0.914386 0.092839 O\n0.238082 0.085614 0.592839 O\n0.738082 0.414386 0.407161 O\n0.073197 0.264482 0.312742 O\n0.573197 0.235518 0.687258 O\n0.926803 0.764482 0.187258 O\n0.426803 0.735518 0.812742 O\n0.926803 0.735518 0.687258 O\n0.426803 0.764482 0.312742 O\n0.073197 0.235518 0.812742 O\n0.573197 0.264482 0.187258 O\n0.940970 0.325095 0.152125 O\n0.440970 0.174905 0.847875 O\n0.059030 0.825095 0.347875 O\n0.559030 0.674905 0.652125 O\n0.059030 0.674905 0.847875 O\n0.559030 0.825095 0.152125 O\n0.940970 0.174905 0.652125 O\n0.440970 0.325095 0.347875 O\n0.952240 0.333415 0.456766 O\n0.452240 0.166585 0.543234 O\n0.047760 0.833415 0.043234 O\n0.547760 0.666585 0.956766 O\n0.047760 0.666585 0.543234 O\n0.547760 0.833415 0.456766 O\n0.952240 0.166585 0.956766 O\n0.452240 0.333415 0.043234 O\n0.975699 0.442426 0.431282 O\n0.475699 0.057574 0.568718 O\n0.024301 0.942426 0.068718 O\n0.524301 0.557574 0.931282 O\n0.024301 0.557574 0.568718 O\n0.524301 0.942426 0.431282 O\n0.975699 0.057574 0.931282 O\n0.475699 0.442426 0.068718 O\n0.956796 0.429516 0.130760 O\n0.456796 0.070484 0.869240 O\n0.043204 0.929516 0.369240 O\n0.543204 0.570484 0.630760 O\n0.043204 0.570484 0.869240 O\n0.543204 0.929516 0.130760 O\n0.956796 0.070484 0.630760 O\n0.456796 0.429516 0.369240 O\n0.111020 0.483982 0.228239 O\n0.611020 0.016018 0.771761 O\n0.888980 0.983982 0.271761 O\n0.388980 0.516018 0.728239 O\n0.888980 0.516018 0.771761 O\n0.388980 0.983982 0.228239 O\n0.111020 0.016018 0.728239 O\n0.611020 0.483982 0.271761 O\n0.233774 0.205383 0.272095 O\n0.733774 0.294617 0.727905 O\n0.766226 0.705383 0.227905 O\n0.266226 0.794617 0.772095 O\n0.766226 0.794617 0.727905 O\n0.266226 0.705383 0.272095 O\n0.233774 0.294617 0.772095 O\n0.733774 0.205383 0.227905 O\n0.911407 0.395987 0.688871 O\n0.411407 0.104013 0.311129 O\n0.088593 0.895987 0.811129 O\n0.588593 0.604013 0.188871 O\n0.088593 0.604013 0.311129 O\n0.588593 0.895987 0.688871 O\n0.911407 0.104013 0.188871 O\n0.411407 0.395987 0.811129 O\n0.288132 0.518046 0.163219 O\n0.788132 0.981954 0.836781 O\n0.711868 0.018046 0.336781 O\n0.211868 0.481954 0.663219 O\n0.711868 0.481954 0.836781 O\n0.211868 0.018046 0.163219 O\n0.288132 0.981954 0.663219 O\n0.788132 0.518046 0.336781 O\n0.742370 0.108434 0.441520 O\n0.242370 0.391566 0.558480 O\n0.257630 0.608434 0.058480 O\n0.757630 0.891566 0.941520 O\n0.257630 0.891566 0.558480 O\n0.757630 0.608434 0.441520 O\n0.742370 0.391566 0.941520 O\n0.242370 0.108434 0.058480 O\n0.838297 0.206566 0.269410 O\n0.338297 0.293434 0.730590 O\n0.161703 0.706566 0.230590 O\n0.661703 0.793434 0.769410 O\n0.161703 0.793434 0.730590 O\n0.661703 0.706566 0.269410 O\n0.838297 0.293434 0.769410 O\n0.338297 0.206566 0.230590 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Mg",
"B",
"O"
],
"chemical_system": "B-Mg-O",
"density": 2.083044098150938,
"density_atomic": 0.08384214004019909,
"volume": 2099.183058967898,
"volume_molar": 7.182713558018217,
"formula_full": "Mg8 B48 O120",
"formula_reduced": "Mg(B2O5)3",
"formula_anonymous": "AB6C15",
"energy": -1197.10251005,
"energy_per_atom": -6.801718807102273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1177.78251005,
"band_gap": 0.3073,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.8872008,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.193000Z",
"spacegroup": 61
},
{
"id": "mp-1214991",
"created_at": "2022-09-04T14:40:37.960140Z",
"structure_string": "Cs16 Zn8 Si40 O96\n1.0\n0.000000 -13.884040 0.000000\n-13.871324 0.000000 0.000000\n0.000000 0.000000 -13.997826\nCs Zn Si O\n16 8 40 96\ndirect\n0.644349 0.873144 0.640629 Cs\n0.355651 0.126856 0.359371 Cs\n0.355651 0.626856 0.140629 Cs\n0.144349 0.126856 0.859371 Cs\n0.644349 0.373144 0.859371 Cs\n0.855651 0.873144 0.140629 Cs\n0.855651 0.373144 0.359371 Cs\n0.144349 0.626856 0.640629 Cs\n0.894142 0.621595 0.891483 Cs\n0.105858 0.378405 0.108517 Cs\n0.105858 0.878405 0.391483 Cs\n0.394142 0.378405 0.608517 Cs\n0.894142 0.121595 0.608517 Cs\n0.605858 0.621595 0.391483 Cs\n0.605858 0.121595 0.108517 Cs\n0.394142 0.878405 0.891483 Cs\n0.664907 0.879584 0.925817 Zn\n0.335093 0.120416 0.074183 Zn\n0.335093 0.620416 0.425817 Zn\n0.164907 0.120416 0.574183 Zn\n0.664907 0.379584 0.574183 Zn\n0.835093 0.879584 0.425817 Zn\n0.835093 0.379584 0.074183 Zn\n0.164907 0.620416 0.925817 Zn\n0.924406 0.836304 0.642055 Si\n0.075594 0.163696 0.357945 Si\n0.075594 0.663696 0.142055 Si\n0.424406 0.163696 0.857945 Si\n0.924406 0.336304 0.857945 Si\n0.575594 0.836304 0.142055 Si\n0.575594 0.336304 0.357945 Si\n0.424406 0.663696 0.642055 Si\n0.882730 0.914834 0.851668 Si\n0.117270 0.085166 0.148332 Si\n0.117270 0.585166 0.351668 Si\n0.382730 0.085166 0.648332 Si\n0.882730 0.414834 0.648332 Si\n0.617270 0.914834 0.351668 Si\n0.617270 0.414834 0.148332 Si\n0.382730 0.585166 0.851668 Si\n0.636577 0.593019 0.683903 Si\n0.363423 0.406981 0.316097 Si\n0.363423 0.906981 0.183903 Si\n0.136577 0.406981 0.816097 Si\n0.636577 0.093019 0.816097 Si\n0.863423 0.593019 0.183903 Si\n0.863423 0.093019 0.316097 Si\n0.136577 0.906981 0.683903 Si\n0.837645 0.628451 0.598235 Si\n0.162355 0.371549 0.401765 Si\n0.162355 0.871549 0.098235 Si\n0.337645 0.371549 0.901765 Si\n0.837645 0.128451 0.901765 Si\n0.662355 0.628451 0.098235 Si\n0.662355 0.128451 0.401765 Si\n0.337645 0.871549 0.598235 Si\n0.597017 0.656770 0.887996 Si\n0.402983 0.343230 0.112004 Si\n0.402983 0.843230 0.387996 Si\n0.097017 0.343230 0.612004 Si\n0.597017 0.156770 0.612004 Si\n0.902983 0.656770 0.387996 Si\n0.902983 0.156770 0.112004 Si\n0.097017 0.843230 0.887996 Si\n0.882071 0.900023 0.556782 O\n0.117929 0.099977 0.443218 O\n0.117929 0.599977 0.056782 O\n0.382071 0.099977 0.943218 O\n0.882071 0.400023 0.943218 O\n0.617929 0.900023 0.056782 O\n0.617929 0.400023 0.443218 O\n0.382071 0.599977 0.556782 O\n0.624213 0.981026 0.836830 O\n0.375787 0.018974 0.163170 O\n0.375787 0.518974 0.336830 O\n0.124213 0.018974 0.663170 O\n0.624213 0.481026 0.663170 O\n0.875787 0.981026 0.336830 O\n0.875787 0.481026 0.163170 O\n0.124213 0.518974 0.836830 O\n0.992496 0.897963 0.891325 O\n0.007504 0.102037 0.108675 O\n0.007504 0.602037 0.391325 O\n0.492496 0.102037 0.608675 O\n0.992496 0.397963 0.608675 O\n0.507504 0.897963 0.391325 O\n0.507504 0.397963 0.108675 O\n0.492496 0.602037 0.891325 O\n0.724192 0.647990 0.623856 O\n0.275808 0.352010 0.376144 O\n0.275808 0.852010 0.123856 O\n0.224192 0.352010 0.876144 O\n0.724192 0.147990 0.876144 O\n0.775808 0.647990 0.123856 O\n0.775808 0.147990 0.376144 O\n0.224192 0.852010 0.623856 O\n0.875039 0.534346 0.657902 O\n0.124961 0.465654 0.342098 O\n0.124961 0.965654 0.157902 O\n0.375039 0.465654 0.842098 O\n0.875039 0.034346 0.842098 O\n0.624961 0.534346 0.157902 O\n0.624961 0.034346 0.342098 O\n0.375039 0.965654 0.657902 O\n0.660220 0.610569 0.798556 O\n0.339780 0.389431 0.201444 O\n0.339780 0.889431 0.298556 O\n0.160220 0.389431 0.701444 O\n0.660220 0.110569 0.701444 O\n0.839780 0.610569 0.298556 O\n0.839780 0.110569 0.201444 O\n0.160220 0.889431 0.798556 O\n0.873617 0.871839 0.742539 O\n0.126383 0.128161 0.257461 O\n0.126383 0.628161 0.242539 O\n0.373617 0.128161 0.757461 O\n0.873617 0.371839 0.757461 O\n0.626383 0.871839 0.242539 O\n0.626383 0.371839 0.257461 O\n0.373617 0.628161 0.742539 O\n0.586463 0.770745 0.881858 O\n0.413537 0.229255 0.118142 O\n0.413537 0.729255 0.381858 O\n0.086463 0.229255 0.618142 O\n0.586463 0.270745 0.618142 O\n0.913537 0.770745 0.381858 O\n0.913537 0.270745 0.118142 O\n0.086463 0.729255 0.881858 O\n0.542537 0.659170 0.653492 O\n0.457463 0.340830 0.346508 O\n0.457463 0.840830 0.153492 O\n0.042537 0.340830 0.846508 O\n0.542537 0.159170 0.846508 O\n0.957463 0.659170 0.153492 O\n0.957463 0.159170 0.346508 O\n0.042537 0.840830 0.653492 O\n0.904203 0.718662 0.633343 O\n0.095797 0.281338 0.366657 O\n0.095797 0.781338 0.133343 O\n0.404203 0.281338 0.866657 O\n0.904203 0.218662 0.866657 O\n0.595797 0.718662 0.133343 O\n0.595797 0.218662 0.366657 O\n0.404203 0.781338 0.633343 O\n0.805400 0.867133 0.922078 O\n0.194600 0.132867 0.077922 O\n0.194600 0.632867 0.422078 O\n0.305400 0.132867 0.577922 O\n0.805400 0.367133 0.577922 O\n0.694600 0.867133 0.422078 O\n0.694600 0.367133 0.077922 O\n0.305400 0.632867 0.922078 O\n0.655898 0.614399 0.982674 O\n0.344102 0.385601 0.017326 O\n0.344102 0.885601 0.482674 O\n0.155898 0.385601 0.517326 O\n0.655898 0.114399 0.517326 O\n0.844102 0.614399 0.482674 O\n0.844102 0.114399 0.017326 O\n0.155898 0.885601 0.982674 O\n",
"nsites": 160,
"nelements": 4,
"elements": [
"Cs",
"Zn",
"Si",
"O"
],
"chemical_system": "Cs-O-Si-Zn",
"density": 3.270223308605813,
"density_atomic": 0.059350669158066645,
"volume": 2695.8415510678974,
"volume_molar": 10.146710804492255,
"formula_full": "Cs16 Zn8 Si40 O96",
"formula_reduced": "Cs2ZnSi5O12",
"formula_anonymous": "AB2C5D12",
"energy": -1196.36376188,
"energy_per_atom": -7.477273511750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1130.41176188,
"band_gap": 4.182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0080204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.851000Z",
"spacegroup": 61
},
{
"id": "mp-602511",
"created_at": "2022-09-04T14:46:05.489134Z",
"structure_string": "Cr24 H64 N16 O80\n1.0\n9.434164 0.000000 0.000000\n0.000000 11.398568 0.000000\n0.000000 0.000000 19.224087\nCr H N O\n24 64 16 80\ndirect\n0.002827 0.804933 0.476936 Cr\n0.798068 0.630155 0.113677 Cr\n0.997173 0.195067 0.523064 Cr\n0.991283 0.001695 0.267046 Cr\n0.991283 0.501695 0.232954 Cr\n0.491283 0.998305 0.232954 Cr\n0.002827 0.304933 0.023064 Cr\n0.502827 0.195067 0.023064 Cr\n0.502827 0.695067 0.476936 Cr\n0.701932 0.130155 0.886323 Cr\n0.497173 0.804933 0.976936 Cr\n0.701932 0.630155 0.613677 Cr\n0.508717 0.001695 0.767046 Cr\n0.008717 0.998305 0.732954 Cr\n0.201932 0.869845 0.613677 Cr\n0.008717 0.498305 0.767046 Cr\n0.201932 0.369845 0.886323 Cr\n0.298068 0.869845 0.113677 Cr\n0.997173 0.695067 0.976936 Cr\n0.491283 0.498305 0.267046 Cr\n0.497173 0.304933 0.523064 Cr\n0.508717 0.501695 0.732954 Cr\n0.798068 0.130155 0.386323 Cr\n0.298068 0.369845 0.386323 Cr\n0.287585 0.062006 0.458295 H\n0.699867 0.213940 0.692177 H\n0.854630 0.775017 0.782272 H\n0.208943 0.040648 0.871172 H\n0.212415 0.562006 0.541705 H\n0.761916 0.854537 0.329321 H\n0.403418 0.464058 0.076592 H\n0.596582 0.035942 0.576592 H\n0.291057 0.040648 0.371172 H\n0.712415 0.437994 0.958295 H\n0.300133 0.286060 0.192177 H\n0.596582 0.535942 0.923408 H\n0.738084 0.854537 0.829321 H\n0.073295 0.109059 0.911225 H\n0.926705 0.890941 0.088775 H\n0.708943 0.459352 0.871172 H\n0.426705 0.109059 0.411225 H\n0.787585 0.937994 0.041705 H\n0.800133 0.213940 0.192177 H\n0.073295 0.609059 0.588775 H\n0.926705 0.390941 0.411225 H\n0.761916 0.354537 0.170679 H\n0.645370 0.275017 0.217728 H\n0.287585 0.562006 0.041705 H\n0.238084 0.145463 0.670679 H\n0.800133 0.713940 0.307823 H\n0.828100 0.243340 0.633324 H\n0.096582 0.464058 0.576592 H\n0.096582 0.964058 0.923408 H\n0.671900 0.743340 0.366676 H\n0.261916 0.145463 0.170679 H\n0.212415 0.062006 0.958295 H\n0.328100 0.256660 0.633324 H\n0.903418 0.535942 0.423408 H\n0.354630 0.224983 0.717728 H\n0.787585 0.437994 0.458295 H\n0.171900 0.256660 0.133324 H\n0.671900 0.243340 0.133324 H\n0.261916 0.645463 0.329321 H\n0.645370 0.775017 0.282272 H\n0.328100 0.756660 0.866676 H\n0.903418 0.035942 0.076592 H\n0.199867 0.786060 0.807823 H\n0.208943 0.540648 0.628828 H\n0.854630 0.275017 0.717728 H\n0.199867 0.286060 0.692177 H\n0.291057 0.540648 0.128828 H\n0.573295 0.890941 0.588775 H\n0.300133 0.786060 0.307823 H\n0.145370 0.724983 0.282272 H\n0.791057 0.459352 0.371172 H\n0.238084 0.645463 0.829321 H\n0.708943 0.959352 0.628828 H\n0.573295 0.390941 0.911225 H\n0.354630 0.724983 0.782272 H\n0.171900 0.756660 0.366676 H\n0.145370 0.224983 0.217728 H\n0.426705 0.609059 0.088775 H\n0.712415 0.937994 0.541705 H\n0.828100 0.743340 0.866676 H\n0.791057 0.959352 0.128828 H\n0.738084 0.354537 0.670679 H\n0.699867 0.713940 0.807823 H\n0.403418 0.964058 0.423408 H\n0.147995 0.043749 0.916000 N\n0.720045 0.271798 0.178552 N\n0.779955 0.271798 0.678552 N\n0.647995 0.956251 0.584000 N\n0.647995 0.456251 0.916000 N\n0.779955 0.771798 0.821448 N\n0.279955 0.228202 0.678552 N\n0.147995 0.543749 0.584000 N\n0.279955 0.728202 0.821448 N\n0.220045 0.728202 0.321448 N\n0.720045 0.771798 0.321448 N\n0.220045 0.228202 0.178552 N\n0.352005 0.543749 0.084000 N\n0.852005 0.956251 0.084000 N\n0.852005 0.456251 0.416000 N\n0.352005 0.043749 0.416000 N\n0.474278 0.629113 0.235330 O\n0.673784 0.582441 0.064470 O\n0.766356 0.724404 0.666417 O\n0.025722 0.129113 0.764670 O\n0.600402 0.606303 0.431677 O\n0.866569 0.511513 0.160459 O\n0.012105 0.174621 0.057936 O\n0.100402 0.893697 0.431677 O\n0.953103 0.100933 0.208560 O\n0.929317 0.200973 0.434323 O\n0.673784 0.082441 0.435530 O\n0.326216 0.417559 0.935530 O\n0.733644 0.724404 0.166417 O\n0.974278 0.870887 0.235330 O\n0.133431 0.488487 0.839541 O\n0.429317 0.299027 0.434323 O\n0.399598 0.393697 0.568323 O\n0.173784 0.417559 0.435530 O\n0.546897 0.600933 0.791440 O\n0.525722 0.370887 0.764670 O\n0.974278 0.370887 0.264670 O\n0.652313 0.978775 0.205540 O\n0.899598 0.106303 0.568323 O\n0.766356 0.224404 0.833583 O\n0.899598 0.606303 0.931677 O\n0.070683 0.299027 0.934323 O\n0.173784 0.917559 0.064470 O\n0.266356 0.275596 0.833583 O\n0.546897 0.100933 0.708560 O\n0.152313 0.021225 0.294460 O\n0.987895 0.825379 0.942064 O\n0.525722 0.870887 0.735330 O\n0.660394 0.849862 0.978623 O\n0.366569 0.988487 0.160459 O\n0.652313 0.478775 0.294460 O\n0.326216 0.917559 0.564470 O\n0.839606 0.349862 0.021377 O\n0.046897 0.899067 0.791440 O\n0.152313 0.521225 0.205540 O\n0.012105 0.674621 0.442064 O\n0.366569 0.488487 0.339541 O\n0.570683 0.700973 0.565677 O\n0.733644 0.224404 0.333583 O\n0.025722 0.629113 0.735330 O\n0.660394 0.349862 0.521377 O\n0.233644 0.275596 0.333583 O\n0.160394 0.650138 0.978623 O\n0.160394 0.150138 0.521377 O\n0.453103 0.899067 0.291440 O\n0.100402 0.393697 0.068323 O\n0.133431 0.988487 0.660459 O\n0.266356 0.775596 0.666417 O\n0.570683 0.200973 0.934323 O\n0.453103 0.399067 0.208560 O\n0.487895 0.174621 0.557936 O\n0.847687 0.478775 0.794460 O\n0.826216 0.082441 0.935530 O\n0.826216 0.582441 0.564470 O\n0.839606 0.849862 0.478623 O\n0.070683 0.799027 0.565677 O\n0.474278 0.129113 0.264670 O\n0.847687 0.978775 0.705540 O\n0.399598 0.893697 0.931677 O\n0.512105 0.825379 0.442064 O\n0.929317 0.700973 0.065677 O\n0.600402 0.106303 0.068323 O\n0.046897 0.399067 0.708560 O\n0.512105 0.325379 0.057936 O\n0.633431 0.011513 0.839541 O\n0.953103 0.600933 0.291440 O\n0.429317 0.799027 0.065677 O\n0.633431 0.511513 0.660459 O\n0.347687 0.521225 0.705540 O\n0.866569 0.011513 0.339541 O\n0.347687 0.021225 0.794460 O\n0.487895 0.674621 0.942064 O\n0.987895 0.325379 0.557936 O\n0.233644 0.775596 0.166417 O\n0.339606 0.150138 0.021377 O\n0.339606 0.650138 0.478623 O\n",
"nsites": 184,
"nelements": 4,
"elements": [
"Cr",
"H",
"N",
"O"
],
"chemical_system": "Cr-H-N-O",
"density": 2.262326942577528,
"density_atomic": 0.08900581551454931,
"volume": 2067.2806483068794,
"volume_molar": 6.766008181808742,
"formula_full": "Cr24 H64 N16 O80",
"formula_reduced": "Cr3H8(NO5)2",
"formula_anonymous": "A2B3C8D10",
"energy": -1195.88244121,
"energy_per_atom": -6.499361093532609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1087.17044121,
"band_gap": 2.025,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005346,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.874000Z",
"spacegroup": 61
},
{
"id": "mp-683773",
"created_at": "2022-09-04T14:48:09.886645Z",
"structure_string": "Na24 Co24 P24 O96\n1.0\n5.131649 -8.888277 0.000000\n5.131649 8.888277 0.000000\n0.000000 0.000000 24.094264\nNa Co P O\n24 24 24 96\ndirect\n0.968169 0.962083 0.588645 Na\n0.505167 0.064208 0.747953 Na\n0.047322 0.514220 0.253777 Na\n0.533102 0.047322 0.087110 Na\n0.514220 0.466898 0.420443 Na\n0.510438 0.547437 0.254091 Na\n0.489562 0.452563 0.754091 Na\n0.485780 0.533102 0.920443 Na\n0.064208 0.559042 0.914619 Na\n0.962083 0.993914 0.755312 Na\n0.993914 0.031831 0.921978 Na\n0.440958 0.505167 0.581286 Na\n0.559042 0.494833 0.081286 Na\n0.031831 0.037917 0.088645 Na\n0.935792 0.440958 0.414619 Na\n0.494833 0.935792 0.247953 Na\n0.466898 0.952678 0.587110 Na\n0.452563 0.963001 0.920757 Na\n0.006086 0.968169 0.421978 Na\n0.952678 0.485780 0.753777 Na\n0.547437 0.036999 0.420757 Na\n0.963001 0.510438 0.087424 Na\n0.037917 0.006086 0.255312 Na\n0.036999 0.489562 0.587424 Na\n0.148456 0.833911 0.682570 Co\n0.882827 0.699033 0.179161 Co\n0.657093 0.328641 0.650327 Co\n0.380886 0.172773 0.208763 Co\n0.328641 0.671548 0.816994 Co\n0.685455 0.851544 0.015903 Co\n0.166089 0.314545 0.349237 Co\n0.699033 0.816206 0.345828 Co\n0.619114 0.827227 0.708763 Co\n0.208113 0.380886 0.042096 Co\n0.791887 0.619114 0.542096 Co\n0.816206 0.117173 0.512494 Co\n0.183794 0.882827 0.012494 Co\n0.833911 0.685455 0.849237 Co\n0.671548 0.342907 0.983660 Co\n0.342907 0.671359 0.150327 Co\n0.314545 0.148456 0.515903 Co\n0.172773 0.791887 0.375429 Co\n0.328452 0.657093 0.483660 Co\n0.300967 0.183794 0.845828 Co\n0.827227 0.208113 0.875429 Co\n0.851544 0.166089 0.182570 Co\n0.671359 0.328452 0.316994 Co\n0.117173 0.300967 0.679161 Co\n0.348537 0.131880 0.339788 P\n0.836681 0.147287 0.312762 P\n0.310606 0.163319 0.646096 P\n0.211590 0.881699 0.144015 P\n0.881699 0.670108 0.310682 P\n0.868120 0.216657 0.006455 P\n0.147287 0.310606 0.479429 P\n0.163319 0.852713 0.812762 P\n0.359931 0.672799 0.347826 P\n0.783343 0.651463 0.673122 P\n0.689394 0.836681 0.146096 P\n0.672799 0.312868 0.514493 P\n0.216657 0.348537 0.173122 P\n0.687132 0.359931 0.181160 P\n0.651463 0.868120 0.839788 P\n0.640069 0.327201 0.847826 P\n0.131880 0.783343 0.506455 P\n0.327201 0.687132 0.014493 P\n0.788410 0.118301 0.644015 P\n0.852713 0.689394 0.979429 P\n0.329892 0.211590 0.977349 P\n0.670108 0.788410 0.477349 P\n0.312868 0.640069 0.681160 P\n0.118301 0.329892 0.810682 P\n0.216280 0.720440 0.981964 O\n0.677665 0.990270 0.883538 O\n0.138908 0.971784 0.843909 O\n0.990270 0.312605 0.050204 O\n0.733053 0.673192 0.302832 O\n0.316146 0.270432 0.919486 O\n0.483353 0.833453 0.013053 O\n0.239031 0.917993 0.755775 O\n0.331196 0.550441 0.988417 O\n0.729568 0.045714 0.586153 O\n0.550441 0.219245 0.155084 O\n0.057912 0.206431 0.168301 O\n0.710687 0.704146 0.969314 O\n0.194589 0.188170 0.013379 O\n0.279560 0.495840 0.648630 O\n0.783720 0.279560 0.481964 O\n0.915719 0.299522 0.949430 O\n0.635172 0.371085 0.240858 O\n0.716764 0.204099 0.025204 O\n0.321039 0.239031 0.589108 O\n0.993458 0.289313 0.302647 O\n0.371085 0.735913 0.407525 O\n0.851481 0.057912 0.001634 O\n0.084281 0.700478 0.449430 O\n0.266947 0.326808 0.802832 O\n0.331958 0.852421 0.171732 O\n0.628915 0.264087 0.907525 O\n0.350100 0.516647 0.346387 O\n0.811830 0.006419 0.680046 O\n0.668042 0.147579 0.671732 O\n0.006419 0.194589 0.846713 O\n0.322335 0.009730 0.383538 O\n0.028216 0.167124 0.510576 O\n0.735913 0.364828 0.574192 O\n0.147579 0.479537 0.838398 O\n0.760969 0.082007 0.255775 O\n0.520463 0.668042 0.505065 O\n0.732133 0.186011 0.347323 O\n0.479537 0.331958 0.005065 O\n0.264087 0.635172 0.074192 O\n0.813989 0.546123 0.013990 O\n0.270432 0.954286 0.086153 O\n0.704146 0.993458 0.135980 O\n0.954286 0.683854 0.252819 O\n0.516647 0.166547 0.513053 O\n0.546123 0.732133 0.180656 O\n0.616198 0.915719 0.782764 O\n0.326808 0.059860 0.969499 O\n0.832876 0.861092 0.177242 O\n0.700478 0.616198 0.616097 O\n0.793569 0.851481 0.834967 O\n0.678961 0.760969 0.089108 O\n0.512666 0.716764 0.858537 O\n0.059860 0.733053 0.136166 O\n0.219245 0.668804 0.321751 O\n0.683854 0.729568 0.419486 O\n0.188170 0.993581 0.180046 O\n0.940140 0.266947 0.636166 O\n0.673192 0.940140 0.469499 O\n0.283236 0.795901 0.525204 O\n0.453877 0.267867 0.680656 O\n0.206431 0.148519 0.334967 O\n0.861092 0.028216 0.343909 O\n0.687395 0.677665 0.716871 O\n0.971784 0.832876 0.010576 O\n0.993581 0.805411 0.346713 O\n0.449559 0.780755 0.655084 O\n0.942088 0.793569 0.668301 O\n0.006542 0.710687 0.802647 O\n0.780755 0.331196 0.821751 O\n0.383802 0.084281 0.282764 O\n0.204099 0.487334 0.191871 O\n0.289313 0.295854 0.469314 O\n0.364828 0.628915 0.740858 O\n0.649900 0.483353 0.846387 O\n0.504160 0.783720 0.315297 O\n0.295854 0.006542 0.635980 O\n0.082007 0.321039 0.422441 O\n0.167124 0.138908 0.677242 O\n0.668804 0.449559 0.488417 O\n0.487334 0.283236 0.358537 O\n0.045714 0.316146 0.752819 O\n0.852421 0.520463 0.338398 O\n0.795901 0.512666 0.691871 O\n0.312605 0.322335 0.216871 O\n0.148519 0.942088 0.501634 O\n0.805411 0.811830 0.513379 O\n0.186011 0.453877 0.513990 O\n0.720440 0.504160 0.148630 O\n0.267867 0.813989 0.847323 O\n0.917993 0.678961 0.922441 O\n0.495840 0.216280 0.815297 O\n0.009730 0.687395 0.550204 O\n0.299522 0.383802 0.116097 O\n0.166547 0.649900 0.679720 O\n0.833453 0.350100 0.179720 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"Na",
"Co",
"P",
"O"
],
"chemical_system": "Co-Na-O-P",
"density": 3.2074216645051496,
"density_atomic": 0.07643479362643457,
"volume": 2197.9519016049007,
"volume_molar": 7.878795080460941,
"formula_full": "Na24 Co24 P24 O96",
"formula_reduced": "NaCoPO4",
"formula_anonymous": "ABCD4",
"energy": -1195.68886725,
"energy_per_atom": -7.1171956383928565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1090.42486725,
"band_gap": 2.9119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 71.9984183,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.170000Z",
"spacegroup": 170
},
{
"id": "mp-1247676",
"created_at": "2022-09-04T14:41:48.094991Z",
"structure_string": "Sr12 Ca20 Mn32 O92\n1.0\n10.925037 -0.005407 -0.021689\n-0.007346 15.448903 -0.023600\n-0.020970 -0.016776 10.871774\nSr Ca Mn O\n12 20 32 92\ndirect\n0.008357 0.121699 0.501591 Sr\n0.007055 0.121167 0.995239 Sr\n0.011245 0.625735 0.498721 Sr\n0.498456 0.380602 0.996640 Sr\n0.489703 0.381268 0.505760 Sr\n0.490701 0.871630 0.992949 Sr\n0.240342 0.385592 0.254221 Sr\n0.234567 0.377579 0.742575 Sr\n0.232427 0.871553 0.243127 Sr\n0.240961 0.117845 0.258777 Sr\n0.262487 0.121625 0.740058 Sr\n0.263973 0.627739 0.251682 Sr\n0.019241 0.626492 0.994822 Ca\n0.523714 0.130848 0.509673 Ca\n0.530684 0.121463 0.972462 Ca\n0.521230 0.624748 0.496796 Ca\n0.519384 0.625338 0.995186 Ca\n0.482565 0.865461 0.518660 Ca\n0.967694 0.384605 0.998385 Ca\n0.979398 0.377912 0.503688 Ca\n0.980050 0.872306 0.005667 Ca\n0.972868 0.871434 0.503949 Ca\n0.227574 0.871777 0.751473 Ca\n0.745647 0.386880 0.250049 Ca\n0.734379 0.379280 0.748096 Ca\n0.746761 0.863926 0.250080 Ca\n0.732649 0.872240 0.746247 Ca\n0.272184 0.624974 0.755833 Ca\n0.776028 0.119740 0.252743 Ca\n0.769482 0.123943 0.756083 Ca\n0.766343 0.624544 0.253153 Ca\n0.767905 0.625923 0.754044 Ca\n0.995459 0.995119 0.251112 Mn\n0.995429 0.996139 0.754626 Mn\n0.999142 0.501185 0.248212 Mn\n0.999485 0.501295 0.750470 Mn\n0.514251 0.985735 0.241706 Mn\n0.501195 0.998158 0.746700 Mn\n0.502091 0.505196 0.249116 Mn\n0.502108 0.503985 0.748666 Mn\n0.251434 0.000416 0.999096 Mn\n0.236094 0.991171 0.510476 Mn\n0.249655 0.502952 0.000247 Mn\n0.249887 0.503414 0.502373 Mn\n0.752213 0.997272 0.997681 Mn\n0.745184 0.999019 0.501342 Mn\n0.749924 0.504615 0.000729 Mn\n0.750544 0.501327 0.500891 Mn\n0.258195 0.246736 0.973584 Mn\n0.250280 0.250544 0.495852 Mn\n0.250848 0.749550 0.996990 Mn\n0.249599 0.750055 0.503586 Mn\n0.750085 0.249555 0.999791 Mn\n0.752299 0.249412 0.505870 Mn\n0.751701 0.749005 0.999871 Mn\n0.748242 0.749192 0.500120 Mn\n0.990619 0.252848 0.260320 Mn\n0.994399 0.252297 0.749103 Mn\n0.998612 0.748749 0.248539 Mn\n0.999761 0.750445 0.751577 Mn\n0.522989 0.256189 0.262413 Mn\n0.505463 0.250145 0.744653 Mn\n0.502930 0.747618 0.250734 Mn\n0.500940 0.747491 0.749672 Mn\n0.103310 0.262966 0.605946 O\n0.105245 0.765896 0.104046 O\n0.105930 0.773825 0.607767 O\n0.595519 0.248057 0.107511 O\n0.604028 0.261694 0.603655 O\n0.614743 0.770760 0.114415 O\n0.608332 0.764441 0.605623 O\n0.396349 0.222258 0.364270 O\n0.406499 0.235698 0.896501 O\n0.396782 0.731729 0.397069 O\n0.395517 0.729091 0.891828 O\n0.886451 0.235570 0.401029 O\n0.888624 0.237915 0.894583 O\n0.887210 0.735273 0.389165 O\n0.895039 0.731596 0.896218 O\n0.145353 0.244071 0.346829 O\n0.134323 0.236666 0.859389 O\n0.139587 0.737057 0.359092 O\n0.146604 0.732561 0.851299 O\n0.648901 0.218835 0.359307 O\n0.645221 0.229448 0.855237 O\n0.645102 0.728430 0.356767 O\n0.643438 0.729669 0.857676 O\n0.358645 0.259219 0.638244 O\n0.363331 0.765203 0.140219 O\n0.355235 0.769483 0.647443 O\n0.863246 0.273144 0.138705 O\n0.851374 0.272255 0.644809 O\n0.859733 0.768380 0.139428 O\n0.857065 0.770727 0.642684 O\n0.362267 0.491439 0.138906 O\n0.358937 0.489856 0.642482 O\n0.365818 0.999103 0.158331 O\n0.355520 0.979078 0.639889 O\n0.858839 0.482344 0.139749 O\n0.857328 0.480985 0.642450 O\n0.854579 0.979920 0.143757 O\n0.853606 0.976937 0.641762 O\n0.136421 0.005097 0.364123 O\n0.142052 0.015530 0.860506 O\n0.140376 0.515687 0.358079 O\n0.145144 0.515489 0.853893 O\n0.618776 0.031399 0.359287 O\n0.645249 0.016971 0.853222 O\n0.643353 0.518722 0.357852 O\n0.643060 0.522081 0.858718 O\n0.395128 0.017679 0.892875 O\n0.392952 0.519677 0.391453 O\n0.393348 0.515882 0.891517 O\n0.879191 0.017391 0.386141 O\n0.889185 0.011233 0.891027 O\n0.888501 0.513019 0.389271 O\n0.893939 0.517687 0.897341 O\n0.103830 0.484050 0.104357 O\n0.104148 0.482269 0.606878 O\n0.108132 0.983320 0.111682 O\n0.101712 0.977652 0.611721 O\n0.615054 0.487209 0.113040 O\n0.612257 0.489532 0.609791 O\n0.608253 0.992249 0.102715 O\n0.598557 0.983583 0.597936 O\n0.004322 0.376422 0.279750 O\n-0.000060 0.377176 0.786661 O\n0.994437 0.873427 0.285253 O\n0.007235 0.873177 0.791510 O\n0.500895 0.377099 0.267947 O\n0.510638 0.376177 0.770206 O\n0.506958 0.874822 0.296976 O\n0.513710 0.873273 0.771772 O\n0.497897 0.123539 0.719900 O\n0.500426 0.628162 0.211919 O\n0.492191 0.626332 0.712768 O\n0.999501 0.127677 0.224860 O\n0.987740 0.123400 0.726386 O\n0.989050 0.625061 0.214563 O\n0.986849 0.625872 0.722485 O\n0.246027 0.135896 0.036200 O\n0.259994 0.114604 0.506271 O\n0.237918 0.625060 0.024996 O\n0.242530 0.627859 0.538378 O\n0.752695 0.123379 0.033747 O\n0.747246 0.123620 0.542472 O\n0.741711 0.626486 0.038151 O\n0.747639 0.625803 0.536984 O\n0.259742 0.376700 0.477650 O\n0.255108 0.363489 0.005653 O\n0.268715 0.875526 0.467469 O\n0.258641 0.875697 0.970843 O\n0.748082 0.374685 0.464549 O\n0.743651 0.376007 0.967816 O\n0.751190 0.875265 0.462282 O\n0.753185 0.873463 0.963423 O\n",
"nsites": 156,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.59989366758162,
"density_atomic": 0.08501712411812072,
"volume": 1834.9244533755034,
"volume_molar": 7.083444450123934,
"formula_full": "Sr12 Ca20 Mn32 O92",
"formula_reduced": "Sr3Ca5Mn8O23",
"formula_anonymous": "A3B5C8D23",
"energy": -1195.50672123,
"energy_per_atom": -7.663504623269231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1078.92672123,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0000027,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.633000Z",
"spacegroup": 1
}
]
}