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{
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{
"id": "mp-1183021",
"created_at": "2022-09-04T14:47:30.128094Z",
"structure_string": "Al22 P24 O96\n1.0\n7.115225 4.107977 14.243106\n-7.115148 4.108003 14.243060\n0.000061 -8.215900 14.243060\nAl P O\n22 24 96\ndirect\n0.749961 0.123494 0.376547 Al\n0.123495 0.376547 0.749961 Al\n0.376546 0.749962 0.123495 Al\n0.249961 0.876547 0.623494 Al\n0.876546 0.623495 0.249962 Al\n0.623495 0.249961 0.876547 Al\n0.805146 0.465789 0.136128 Al\n0.465788 0.136128 0.805147 Al\n0.136129 0.805145 0.465788 Al\n0.305146 0.636128 0.965789 Al\n0.636129 0.965788 0.305145 Al\n0.965788 0.305147 0.636128 Al\n0.194806 0.534266 0.863866 Al\n0.534266 0.863866 0.194806 Al\n0.863866 0.194807 0.534265 Al\n0.694806 0.363866 0.034266 Al\n0.363866 0.034265 0.694807 Al\n0.034266 0.694806 0.363866 Al\n0.114061 0.114085 0.114091 Al\n0.614061 0.614091 0.614085 Al\n0.885927 0.885902 0.885895 Al\n0.385927 0.385895 0.385902 Al\n0.903261 0.238771 0.296610 P\n0.238767 0.296603 0.903271 P\n0.296603 0.903269 0.238767 P\n0.403261 0.796610 0.738771 P\n0.796603 0.738767 0.403269 P\n0.738767 0.403271 0.796603 P\n0.096642 0.761261 0.703519 P\n0.761260 0.703508 0.096650 P\n0.703527 0.096633 0.761264 P\n0.596642 0.203519 0.261261 P\n0.203527 0.261264 0.596633 P\n0.261260 0.596650 0.203508 P\n0.933227 0.328984 0.985799 P\n0.328978 0.985801 0.933233 P\n0.985796 0.933230 0.328986 P\n0.433227 0.485799 0.828984 P\n0.485796 0.828986 0.433230 P\n0.828978 0.433233 0.485801 P\n0.066696 0.671131 0.014125 P\n0.671147 0.014116 0.066684 P\n0.014121 0.066683 0.671144 P\n0.566696 0.514125 0.171131 P\n0.514121 0.171144 0.566683 P\n0.171147 0.566684 0.514116 P\n0.813964 0.208938 0.324833 O\n0.208937 0.324832 0.813963 O\n0.324833 0.813965 0.208936 O\n0.313964 0.824833 0.708938 O\n0.824833 0.708936 0.313965 O\n0.708937 0.313963 0.824832 O\n0.186026 0.791073 0.675159 O\n0.791074 0.675162 0.186024 O\n0.675158 0.186027 0.791077 O\n0.686026 0.175159 0.291073 O\n0.175158 0.291077 0.686027 O\n0.291074 0.686024 0.175162 O\n0.860366 0.369279 0.242770 O\n0.369276 0.242765 0.860371 O\n0.242768 0.860369 0.369276 O\n0.360366 0.742770 0.869279 O\n0.742768 0.869276 0.360369 O\n0.869276 0.360371 0.742765 O\n0.139668 0.630772 0.757169 O\n0.630776 0.757173 0.139663 O\n0.757170 0.139668 0.630773 O\n0.639668 0.257169 0.130772 O\n0.257170 0.130773 0.639668 O\n0.130776 0.639663 0.257173 O\n0.018634 0.188056 0.215042 O\n0.188049 0.215040 0.018639 O\n0.215038 0.018637 0.188050 O\n0.518634 0.715042 0.688056 O\n0.715038 0.688050 0.518637 O\n0.688049 0.518639 0.715040 O\n0.981460 0.811880 0.784931 O\n0.811897 0.784947 0.981436 O\n0.784934 0.981459 0.811888 O\n0.481460 0.284931 0.311880 O\n0.284934 0.311888 0.481459 O\n0.311897 0.481436 0.284947 O\n0.915210 0.194802 0.404299 O\n0.194802 0.404296 0.915211 O\n0.404297 0.915212 0.194801 O\n0.415210 0.904300 0.694802 O\n0.904297 0.694801 0.415212 O\n0.694802 0.415211 0.904296 O\n0.084804 0.805190 0.595707 O\n0.805190 0.595711 0.084801 O\n0.595708 0.084802 0.805191 O\n0.584804 0.095707 0.305190 O\n0.095708 0.305191 0.584802 O\n0.305190 0.584801 0.095711 O\n0.891210 0.414646 0.029085 O\n0.414646 0.029087 0.891208 O\n0.029085 0.891207 0.414646 O\n0.391210 0.529085 0.914646 O\n0.529085 0.914646 0.391207 O\n0.914646 0.391208 0.529087 O\n0.108797 0.585371 0.970929 O\n0.585371 0.970929 0.108796 O\n0.970928 0.108798 0.585369 O\n0.608797 0.470929 0.085371 O\n0.470928 0.085369 0.608798 O\n0.085371 0.608796 0.470929 O\n0.015428 0.213560 0.036250 O\n0.213556 0.036255 0.015433 O\n0.036249 0.015430 0.213558 O\n0.515428 0.536250 0.713560 O\n0.536250 0.713558 0.515430 O\n0.713556 0.515433 0.536255 O\n0.984607 0.786392 0.963774 O\n0.786385 0.963773 0.984610 O\n0.963781 0.984613 0.786380 O\n0.484607 0.463774 0.286392 O\n0.463781 0.286380 0.484613 O\n0.286385 0.484610 0.463773 O\n0.989529 0.379868 0.856223 O\n0.379864 0.856227 0.989530 O\n0.856225 0.989528 0.379868 O\n0.489529 0.356223 0.879868 O\n0.356225 0.879868 0.489528 O\n0.879864 0.489530 0.356227 O\n0.010525 0.620122 0.143751 O\n0.620125 0.143749 0.010522 O\n0.143751 0.010527 0.620121 O\n0.510525 0.643751 0.120122 O\n0.643751 0.120121 0.510527 O\n0.120125 0.510522 0.643749 O\n0.832581 0.313338 0.017526 O\n0.313335 0.017528 0.832582 O\n0.017527 0.832579 0.313339 O\n0.332581 0.517526 0.813338 O\n0.517527 0.813339 0.332579 O\n0.813335 0.332582 0.517528 O\n0.167423 0.686653 0.982466 O\n0.686652 0.982465 0.167422 O\n0.982465 0.167428 0.686651 O\n0.667423 0.482466 0.186653 O\n0.482465 0.186651 0.667428 O\n0.186652 0.667422 0.482465 O\n",
"nsites": 142,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9098652493883668,
"density_atomic": 0.056848691914215876,
"volume": 2497.8587056018214,
"volume_molar": 10.59327938290533,
"formula_full": "Al22 P24 O96",
"formula_reduced": "Al11(PO4)12",
"formula_anonymous": "A11B12C48",
"energy": -1110.13038104,
"energy_per_atom": -7.817819584788732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1044.17838104,
"band_gap": 0.062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.9773862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.069000Z",
"spacegroup": 167
},
{
"id": "mp-1247665",
"created_at": "2022-09-04T14:48:22.262510Z",
"structure_string": "Sr12 Ca20 Mn32 O80\n1.0\n11.206355 -0.027349 -0.110679\n-0.035626 15.571196 -0.048932\n-0.108614 -0.032129 11.194855\nSr Ca Mn O\n12 20 32 80\ndirect\n0.004632 0.115358 0.499645 Sr\n0.002909 0.116033 0.001002 Sr\n0.004060 0.618177 0.501353 Sr\n0.511694 0.375468 0.994787 Sr\n0.513130 0.375792 0.495026 Sr\n0.511801 0.875217 0.992640 Sr\n0.234512 0.386097 0.259563 Sr\n0.235722 0.385707 0.757927 Sr\n0.235223 0.883263 0.264112 Sr\n0.233844 0.117685 0.251983 Sr\n0.232353 0.119111 0.753113 Sr\n0.230714 0.621267 0.247207 Sr\n0.001594 0.610982 0.004509 Ca\n0.544377 0.129497 0.484446 Ca\n0.545451 0.129306 0.984590 Ca\n0.544037 0.629650 0.487476 Ca\n0.546365 0.629625 0.985564 Ca\n0.513666 0.873326 0.496997 Ca\n0.957179 0.384231 0.001349 Ca\n0.958365 0.385256 0.499511 Ca\n0.958516 0.883899 0.001721 Ca\n0.957518 0.883559 0.499395 Ca\n0.222286 0.889741 0.766431 Ca\n0.764502 0.375677 0.257408 Ca\n0.761822 0.375795 0.755764 Ca\n0.763075 0.876582 0.256420 Ca\n0.754143 0.873742 0.754067 Ca\n0.231387 0.619211 0.748134 Ca\n0.779119 0.120576 0.251381 Ca\n0.778670 0.120594 0.753919 Ca\n0.778165 0.620246 0.251060 Ca\n0.781702 0.619886 0.755885 Ca\n0.994277 0.995141 0.251514 Mn\n0.991776 0.994126 0.751283 Mn\n0.993333 0.497032 0.250067 Mn\n0.995642 0.496587 0.753050 Mn\n0.511348 0.990030 0.235787 Mn\n0.506076 0.988585 0.734343 Mn\n0.507552 0.494068 0.233374 Mn\n0.508173 0.495800 0.737775 Mn\n0.244315 0.997156 0.016784 Mn\n0.246781 0.995680 0.522320 Mn\n0.240176 0.501885 0.013991 Mn\n0.244227 0.501549 0.521789 Mn\n0.746869 0.001921 0.997201 Mn\n0.743348 0.001301 0.497640 Mn\n0.747135 0.503032 0.998525 Mn\n0.746140 0.503965 0.499054 Mn\n0.265534 0.246518 0.970225 Mn\n0.267281 0.245956 0.470914 Mn\n0.264969 0.743297 0.956268 Mn\n0.268043 0.745428 0.474367 Mn\n0.755316 0.248066 0.003138 Mn\n0.755206 0.247440 0.504121 Mn\n0.759834 0.747228 0.002188 Mn\n0.753007 0.748741 0.505151 Mn\n0.990554 0.252336 0.261455 Mn\n0.989785 0.252560 0.760904 Mn\n0.988644 0.751736 0.260384 Mn\n0.994330 0.751242 0.761356 Mn\n0.519270 0.251511 0.255871 Mn\n0.518451 0.251418 0.755335 Mn\n0.520150 0.750473 0.259771 Mn\n0.516180 0.746150 0.752409 Mn\n0.593431 0.250832 0.102536 O\n0.593128 0.250364 0.601750 O\n0.588547 0.752312 0.105090 O\n0.590508 0.755522 0.595759 O\n0.404647 0.204269 0.361923 O\n0.404358 0.204652 0.863001 O\n0.403645 0.701990 0.361790 O\n0.402388 0.689124 0.856827 O\n0.893913 0.239605 0.408297 O\n0.894346 0.239917 0.907809 O\n0.891180 0.740287 0.407885 O\n0.907252 0.734018 0.915666 O\n0.146156 0.248306 0.334466 O\n0.144598 0.248842 0.834411 O\n0.141820 0.746392 0.340431 O\n0.161831 0.751354 0.802612 O\n0.656976 0.224977 0.357465 O\n0.656898 0.224948 0.857969 O\n0.655338 0.721180 0.355320 O\n0.660167 0.726503 0.857986 O\n0.860794 0.273144 0.143706 O\n0.860602 0.273467 0.644029 O\n0.857524 0.774529 0.146260 O\n0.859603 0.773197 0.645264 O\n0.359865 0.512364 0.146847 O\n0.355299 0.512475 0.662460 O\n0.361903 0.002495 0.154233 O\n0.350507 0.000698 0.667962 O\n0.850012 0.481281 0.137571 O\n0.855733 0.483031 0.644726 O\n0.852826 0.981888 0.135929 O\n0.848641 0.979837 0.637398 O\n0.153386 0.003528 0.376324 O\n0.148225 0.004590 0.873063 O\n0.154264 0.507976 0.373154 O\n0.148943 0.510131 0.864320 O\n0.627548 0.028431 0.349091 O\n0.623845 0.025243 0.849983 O\n0.621925 0.524736 0.354824 O\n0.629482 0.525618 0.855078 O\n0.880294 0.010414 0.386341 O\n0.880213 0.011989 0.885553 O\n0.881231 0.513083 0.385488 O\n0.886678 0.515066 0.891667 O\n0.096236 0.477523 0.116886 O\n0.096313 0.474984 0.619005 O\n0.100617 0.975502 0.121237 O\n0.098285 0.971626 0.621400 O\n0.604936 0.501054 0.094239 O\n0.603824 0.501635 0.596199 O\n0.603793 0.999948 0.093655 O\n0.594151 0.996450 0.586732 O\n0.993186 0.375307 0.288886 O\n0.992315 0.376424 0.791800 O\n0.993507 0.874044 0.289299 O\n0.995521 0.873021 0.793652 O\n0.475051 0.373336 0.269899 O\n0.479655 0.373413 0.769253 O\n0.483116 0.874091 0.287886 O\n0.484065 0.870448 0.774287 O\n0.997552 0.126981 0.227787 O\n0.996525 0.126895 0.725865 O\n0.994827 0.627943 0.218543 O\n0.998849 0.626371 0.726428 O\n0.235714 0.128084 0.031107 O\n0.238740 0.127406 0.533124 O\n0.214708 0.631971 0.028286 O\n0.231245 0.630277 0.541257 O\n0.755689 0.125308 0.037738 O\n0.752795 0.124260 0.540857 O\n0.755096 0.626375 0.040305 O\n0.753875 0.627770 0.542068 O\n0.286469 0.374967 0.499941 O\n0.283468 0.375539 0.993609 O\n0.297998 0.873545 0.493544 O\n0.283658 0.872310 0.985065 O\n0.741879 0.375377 0.468754 O\n0.741395 0.376165 0.965580 O\n0.735547 0.875429 0.465512 O\n0.743625 0.874561 0.964800 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.158026440178511,
"density_atomic": 0.07372345704515895,
"volume": 1953.2453546202191,
"volume_molar": 8.168554489124359,
"formula_full": "Sr12 Ca20 Mn32 O80",
"formula_reduced": "Sr3Ca5Mn8O20",
"formula_anonymous": "A3B5C8D20",
"energy": -1110.1757420600002,
"energy_per_atom": -7.709553764305557,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1001.83974206,
"band_gap": 0.0242,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 128.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:37.892000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:40:07.915534Z",
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"id": "mp-1196674",
"created_at": "2022-09-04T14:48:05.671063Z",
"structure_string": "Cs16 Er8 Si32 O80 F8\n1.0\n9.037261 0.000000 0.000000\n0.000000 12.133986 0.000000\n0.000000 0.000000 22.655088\nCs Er Si O F\n16 8 32 80 8\ndirect\n0.250000 0.557156 0.956134 Cs\n0.250000 0.942844 0.456134 Cs\n0.750000 0.442844 0.043866 Cs\n0.750000 0.057156 0.543866 Cs\n0.250000 0.952950 0.983968 Cs\n0.250000 0.547050 0.483968 Cs\n0.750000 0.047050 0.016032 Cs\n0.750000 0.452950 0.516032 Cs\n0.250000 0.821866 0.771745 Cs\n0.250000 0.678134 0.271745 Cs\n0.750000 0.178134 0.228255 Cs\n0.750000 0.321866 0.728255 Cs\n0.250000 0.377422 0.762741 Cs\n0.250000 0.122578 0.262741 Cs\n0.750000 0.622578 0.237259 Cs\n0.750000 0.877422 0.737259 Cs\n0.500107 0.096853 0.848972 Er\n0.999893 0.403147 0.348972 Er\n0.000107 0.903147 0.151028 Er\n0.499893 0.596853 0.651028 Er\n0.499893 0.903147 0.151028 Er\n0.000107 0.596853 0.651028 Er\n0.999893 0.096853 0.848972 Er\n0.500107 0.403147 0.348972 Er\n0.070341 0.304953 0.611774 Si\n0.429659 0.195047 0.111774 Si\n0.570341 0.695047 0.388226 Si\n0.929659 0.804953 0.888226 Si\n0.929659 0.695047 0.388226 Si\n0.570341 0.804953 0.888226 Si\n0.429659 0.304953 0.611774 Si\n0.070341 0.195047 0.111774 Si\n0.070431 0.089235 0.689910 Si\n0.429569 0.410765 0.189910 Si\n0.570431 0.910765 0.310090 Si\n0.929569 0.589235 0.810090 Si\n0.929569 0.910765 0.310090 Si\n0.570431 0.589235 0.810090 Si\n0.429569 0.089235 0.689910 Si\n0.070431 0.410765 0.189910 Si\n0.073137 0.249213 0.979184 Si\n0.426863 0.250787 0.479184 Si\n0.573137 0.750787 0.020816 Si\n0.926863 0.749213 0.520816 Si\n0.926863 0.750787 0.020816 Si\n0.573137 0.749213 0.520816 Si\n0.426863 0.249213 0.979184 Si\n0.073137 0.250787 0.479184 Si\n0.072102 0.875635 0.617535 Si\n0.427898 0.624365 0.117535 Si\n0.572102 0.124365 0.382465 Si\n0.927898 0.375635 0.882465 Si\n0.927898 0.124365 0.382465 Si\n0.572102 0.375635 0.882465 Si\n0.427898 0.875635 0.617535 Si\n0.072102 0.624365 0.117535 Si\n0.250000 0.318334 0.608542 O\n0.250000 0.181666 0.108542 O\n0.750000 0.681666 0.391458 O\n0.750000 0.818334 0.891458 O\n0.250000 0.077549 0.695336 O\n0.250000 0.422451 0.195336 O\n0.750000 0.922451 0.304664 O\n0.750000 0.577549 0.804664 O\n0.250000 0.276258 0.982386 O\n0.250000 0.223742 0.482386 O\n0.750000 0.723742 0.017614 O\n0.750000 0.776258 0.517614 O\n0.250000 0.886387 0.606264 O\n0.250000 0.613613 0.106264 O\n0.750000 0.113613 0.393736 O\n0.750000 0.386387 0.893736 O\n0.030911 0.211647 0.662498 O\n0.469089 0.288353 0.162498 O\n0.530911 0.788353 0.337502 O\n0.969089 0.711647 0.837502 O\n0.969089 0.788353 0.337502 O\n0.530911 0.711647 0.837502 O\n0.469089 0.211647 0.662498 O\n0.030911 0.288353 0.162498 O\n0.012029 0.252798 0.548199 O\n0.487971 0.247202 0.048199 O\n0.512029 0.747202 0.451801 O\n0.987971 0.752798 0.951801 O\n0.987971 0.747202 0.451801 O\n0.512029 0.752798 0.951801 O\n0.487971 0.252798 0.548199 O\n0.012029 0.247202 0.048199 O\n0.013406 0.998062 0.640144 O\n0.486594 0.501938 0.140144 O\n0.513406 0.001938 0.359856 O\n0.986594 0.498062 0.859856 O\n0.986594 0.001938 0.359856 O\n0.513406 0.498062 0.859856 O\n0.486594 0.998062 0.640144 O\n0.013406 0.501938 0.140144 O\n0.009445 0.918318 0.871638 O\n0.490555 0.581682 0.371638 O\n0.509445 0.081682 0.128362 O\n0.990555 0.418318 0.628362 O\n0.990555 0.081682 0.128362 O\n0.509445 0.418318 0.628362 O\n0.490555 0.918318 0.871638 O\n0.009445 0.581682 0.371638 O\n0.009412 0.572138 0.747876 O\n0.490588 0.927862 0.247876 O\n0.509412 0.427862 0.252124 O\n0.990588 0.072138 0.752124 O\n0.990588 0.427862 0.252124 O\n0.509412 0.072138 0.752124 O\n0.490588 0.572138 0.747876 O\n0.009412 0.927862 0.247876 O\n0.029520 0.139553 0.944360 O\n0.470480 0.360447 0.444360 O\n0.529520 0.860447 0.055640 O\n0.970480 0.639553 0.555640 O\n0.970480 0.860447 0.055640 O\n0.529520 0.639553 0.555640 O\n0.470480 0.139553 0.944360 O\n0.029520 0.360447 0.444360 O\n0.024383 0.779764 0.662044 O\n0.475617 0.720236 0.162044 O\n0.524383 0.220236 0.337956 O\n0.975617 0.279764 0.837956 O\n0.975617 0.220236 0.337956 O\n0.524383 0.279764 0.837956 O\n0.475617 0.779764 0.662044 O\n0.024383 0.720236 0.162044 O\n0.000876 0.861971 0.550245 O\n0.499124 0.638029 0.050245 O\n0.500876 0.138029 0.449755 O\n0.999124 0.361971 0.949755 O\n0.999124 0.138029 0.449755 O\n0.500876 0.361971 0.949755 O\n0.499124 0.861971 0.550245 O\n0.000876 0.638029 0.050245 O\n0.250000 0.586226 0.645147 F\n0.250000 0.913774 0.145147 F\n0.750000 0.413774 0.354853 F\n0.750000 0.086226 0.854853 F\n0.250000 0.101145 0.841821 F\n0.250000 0.398855 0.341821 F\n0.750000 0.898855 0.158179 F\n0.750000 0.601145 0.658179 F\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.8735934717445986,
"density_atomic": 0.05796374324354213,
"volume": 2484.3116048417623,
"volume_molar": 10.389495955596242,
"formula_full": "Cs16 Er8 Si32 O80 F8",
"formula_reduced": "Cs2ErSi4O10F",
"formula_anonymous": "ABC2D4E10",
"energy": -1113.5791317,
"energy_per_atom": -7.733188414583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1054.9231317,
"band_gap": 4.809,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0176265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.592000Z",
"spacegroup": 62
}
]
}