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=81",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy&page=79",
"results": [
{
"id": "mp-695157",
"created_at": "2022-09-04T14:40:59.082425Z",
"structure_string": "K8 Ba8 In16 P24 O96\n1.0\n-10.336035 0.000000 0.000000\n-0.004055 10.339229 0.000000\n-0.008284 0.009433 -20.673587\nK Ba In P O\n8 8 16 24 96\ndirect\n0.951264 0.950606 0.974422 K\n0.949401 0.949907 0.475880 K\n0.687138 0.812478 0.656372 K\n0.312438 0.686842 0.906220 K\n0.049789 0.549995 0.225595 K\n0.550813 0.451897 0.525024 K\n0.813276 0.313238 0.843157 K\n0.450420 0.049201 0.275363 K\n0.687959 0.813801 0.156543 Ba\n0.313775 0.688695 0.407042 Ba\n0.043114 0.549039 0.727556 Ba\n0.547451 0.453656 0.021429 Ba\n0.812516 0.312106 0.344851 Ba\n0.185882 0.184508 0.592877 Ba\n0.185050 0.186457 0.092665 Ba\n0.456469 0.044246 0.773845 Ba\n0.092327 0.905066 0.798526 In\n0.093247 0.906480 0.296923 In\n0.331454 0.828993 0.585799 In\n0.328580 0.828612 0.084186 In\n0.670905 0.669798 0.834362 In\n0.670995 0.671968 0.336471 In\n0.902114 0.596298 0.546641 In\n0.909031 0.594493 0.046135 In\n0.409536 0.408409 0.702634 In\n0.405088 0.406530 0.204770 In\n0.169372 0.331051 0.914253 In\n0.170548 0.329023 0.414579 In\n0.827848 0.169371 0.665562 In\n0.829909 0.170685 0.164529 In\n0.597020 0.093013 0.952256 In\n0.593688 0.092365 0.453531 In\n0.781189 0.987314 0.812349 P\n0.780903 0.987824 0.312317 P\n0.012628 0.875153 0.640045 P\n0.012483 0.874856 0.140581 P\n0.624956 0.780874 0.993543 P\n0.624361 0.781206 0.494024 P\n0.374592 0.719852 0.743927 P\n0.375239 0.719432 0.243628 P\n0.987284 0.624546 0.890547 P\n0.987912 0.624807 0.390494 P\n0.219314 0.512273 0.062685 P\n0.219092 0.512476 0.562585 P\n0.719695 0.487307 0.687455 P\n0.719709 0.487719 0.187432 P\n0.487299 0.374972 0.859948 P\n0.487758 0.374850 0.359683 P\n0.875060 0.281079 0.506394 P\n0.874905 0.280265 0.006187 P\n0.125679 0.219527 0.756275 P\n0.124798 0.218788 0.256147 P\n0.512452 0.125321 0.609391 P\n0.512358 0.125237 0.109838 P\n0.280321 0.012925 0.937467 P\n0.280966 0.012322 0.437546 P\n0.929418 0.997786 0.636163 O\n0.925088 0.995288 0.135648 O\n0.920011 0.987712 0.840701 O\n0.920244 0.987537 0.340345 O\n0.187674 0.952940 0.887812 O\n0.188415 0.949015 0.388171 O\n0.272149 0.929124 0.998592 O\n0.271450 0.925514 0.497952 O\n0.681146 0.919885 0.994661 O\n0.680873 0.920373 0.492953 O\n0.152468 0.914476 0.619322 O\n0.151055 0.914382 0.119042 O\n0.737343 0.848987 0.794036 O\n0.738072 0.849172 0.292466 O\n0.015558 0.816142 0.709968 O\n0.012618 0.818804 0.210244 O\n0.276895 0.816558 0.773900 O\n0.276468 0.811699 0.275368 O\n0.953351 0.775547 0.593719 O\n0.948591 0.776363 0.094325 O\n0.501389 0.770802 0.535333 O\n0.506335 0.769321 0.039004 O\n0.412042 0.761984 0.674609 O\n0.414487 0.762079 0.174118 O\n0.587861 0.736863 0.924942 O\n0.584845 0.738585 0.424091 O\n0.496024 0.728186 0.287076 O\n0.495056 0.729694 0.786995 O\n0.048335 0.720894 0.841649 O\n0.051105 0.723349 0.344000 O\n0.722451 0.686786 0.523667 O\n0.721783 0.684827 0.025937 O\n0.987617 0.681525 0.960032 O\n0.987589 0.680555 0.460118 O\n0.261449 0.650688 0.542698 O\n0.263040 0.649867 0.043923 O\n0.848682 0.587860 0.869089 O\n0.849359 0.585145 0.368663 O\n0.315356 0.580542 0.742985 O\n0.318765 0.580050 0.243513 O\n0.731416 0.573105 0.747894 O\n0.726723 0.575057 0.247486 O\n0.811353 0.550860 0.137569 O\n0.817230 0.547654 0.639111 O\n0.080243 0.511456 0.090906 O\n0.079806 0.513617 0.592017 O\n0.073832 0.504004 0.884444 O\n0.075054 0.504076 0.385527 O\n0.573308 0.495499 0.865061 O\n0.574995 0.495361 0.363920 O\n0.580558 0.487207 0.659108 O\n0.580124 0.485965 0.157861 O\n0.315529 0.448701 0.111209 O\n0.311262 0.448751 0.612109 O\n0.227415 0.424898 0.502543 O\n0.230828 0.422702 0.003226 O\n0.819230 0.420473 0.506153 O\n0.815655 0.419874 0.007906 O\n0.348575 0.411902 0.881157 O\n0.348939 0.414418 0.380920 O\n0.762651 0.348388 0.705963 O\n0.761483 0.349092 0.207181 O\n0.485685 0.315263 0.790419 O\n0.487457 0.318760 0.289874 O\n0.223555 0.314853 0.724459 O\n0.223009 0.311689 0.224245 O\n0.547542 0.277548 0.908451 O\n0.551143 0.275828 0.405728 O\n0.997508 0.272313 0.964780 O\n0.995549 0.271324 0.462424 O\n0.087862 0.262341 0.824984 O\n0.085412 0.261966 0.325394 O\n0.914280 0.238825 0.076088 O\n0.914584 0.237934 0.575619 O\n0.007173 0.229231 0.711287 O\n0.004306 0.228765 0.212533 O\n0.448090 0.221929 0.657675 O\n0.449445 0.224808 0.155678 O\n0.775434 0.187431 0.976625 O\n0.776456 0.188749 0.474304 O\n0.511110 0.181818 0.539939 O\n0.513998 0.183978 0.040061 O\n0.238829 0.152422 0.957243 O\n0.237924 0.151078 0.457195 O\n0.649726 0.087735 0.631358 O\n0.650939 0.085568 0.130869 O\n0.184731 0.080426 0.756349 O\n0.181089 0.079557 0.256225 O\n0.768360 0.073981 0.752168 O\n0.771378 0.074817 0.251842 O\n0.683067 0.048141 0.860607 O\n0.688240 0.051389 0.361487 O\n0.420209 0.015213 0.908126 O\n0.420238 0.013055 0.409312 O\n0.422292 0.006769 0.615355 O\n0.425342 0.004783 0.113710 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"K",
"Ba",
"In",
"P",
"O"
],
"chemical_system": "Ba-In-K-O-P",
"density": 4.15473855198033,
"density_atomic": 0.0687995545189713,
"volume": 2209.3166309396147,
"volume_molar": 8.75316824666272,
"formula_full": "K8 Ba8 In16 P24 O96",
"formula_reduced": "KBaIn2(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1084.85983845,
"energy_per_atom": -7.137235779276317,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.90783845,
"band_gap": 3.4535,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.458000Z",
"spacegroup": 1
},
{
"id": "mp-1076205",
"created_at": "2022-09-04T14:41:11.336626Z",
"structure_string": "K16 Na16 Mo12 W20 O80\n1.0\n-0.015014 0.013764 11.623282\n11.766454 0.002487 -0.015118\n-5.871998 15.506043 -5.785399\nK Na Mo W O\n16 16 12 20 80\ndirect\n0.304542 0.067430 0.107755 K\n0.301622 0.559606 0.105789 K\n0.804519 0.060638 0.109489 K\n0.802359 0.558992 0.106542 K\n0.205466 0.933588 0.392814 K\n0.191026 0.930167 0.882554 K\n0.699807 0.435696 0.396423 K\n0.691527 0.428268 0.884563 K\n0.696149 0.935026 0.391872 K\n0.058053 0.293175 0.108981 K\n0.050621 0.791643 0.103768 K\n0.552102 0.293162 0.107547 K\n0.552218 0.794527 0.102535 K\n0.450664 0.712953 0.395865 K\n0.441073 0.706060 0.882897 K\n0.940015 0.701582 0.884481 K\n0.304556 0.070088 0.603823 Na\n0.304877 0.564289 0.601105 Na\n0.795175 0.071638 0.605131 Na\n0.795410 0.569795 0.604698 Na\n0.211426 0.441419 0.408126 Na\n0.198245 0.435376 0.898330 Na\n0.695637 0.934456 0.897941 Na\n0.052583 0.284294 0.606061 Na\n0.048926 0.785648 0.602708 Na\n0.553080 0.284581 0.602249 Na\n0.546789 0.786421 0.604187 Na\n0.458762 0.215294 0.408978 Na\n0.450021 0.210789 0.898650 Na\n0.949764 0.217292 0.404990 Na\n0.946661 0.212276 0.897236 Na\n0.948882 0.716783 0.402923 Na\n0.004300 0.997267 0.996672 Mo\n0.000780 0.494963 0.994511 Mo\n0.502324 0.997890 0.993296 Mo\n0.513914 0.006542 0.506249 Mo\n0.502748 0.494569 0.993899 Mo\n0.515854 0.500281 0.507820 Mo\n0.252518 0.249219 0.995329 Mo\n0.251708 0.743934 0.992197 Mo\n0.265731 0.749350 0.503916 Mo\n0.754491 0.242589 0.992847 Mo\n0.768573 0.251974 0.505987 Mo\n0.751161 0.746816 0.993641 Mo\n0.016571 0.003279 0.503573 W\n0.016139 0.501740 0.502606 W\n0.266516 0.254882 0.506207 W\n0.765538 0.754114 0.507368 W\n0.100876 0.109744 0.260519 W\n0.086985 0.097451 0.745534 W\n0.096128 0.592245 0.255332 W\n0.087866 0.581305 0.739470 W\n0.598270 0.100721 0.256159 W\n0.585489 0.088972 0.746845 W\n0.600262 0.594209 0.250280 W\n0.589573 0.588649 0.742585 W\n0.347479 0.403905 0.259810 W\n0.339119 0.400124 0.748471 W\n0.348260 0.912001 0.248031 W\n0.337770 0.908490 0.739874 W\n0.856705 0.403759 0.253463 W\n0.843367 0.398511 0.744106 W\n0.854131 0.908074 0.251835 W\n0.834381 0.912932 0.749039 W\n0.129512 0.123269 0.490509 O\n0.121739 0.120883 0.984676 O\n0.125519 0.612919 0.490402 O\n0.122638 0.613138 0.982690 O\n0.631025 0.122509 0.495280 O\n0.621367 0.116548 0.980561 O\n0.643229 0.632418 0.498220 O\n0.617064 0.611861 0.984302 O\n0.130406 0.376170 0.002402 O\n0.148540 0.386902 0.520825 O\n0.133493 0.875638 0.004907 O\n0.132308 0.886152 0.513711 O\n0.630821 0.371663 0.004230 O\n0.648204 0.389426 0.523003 O\n0.628698 0.883012 0.003080 O\n0.650442 0.885532 0.522635 O\n0.382179 0.124236 0.490252 O\n0.371435 0.119239 0.981255 O\n0.384694 0.611219 0.491850 O\n0.367171 0.611486 0.980939 O\n0.892749 0.110687 0.493451 O\n0.872904 0.115680 0.981866 O\n0.885751 0.623859 0.494758 O\n0.874451 0.609844 0.984684 O\n0.378780 0.375753 0.000771 O\n0.400238 0.386386 0.523747 O\n0.378711 0.876844 0.002699 O\n0.401165 0.895729 0.527877 O\n0.884487 0.373898 0.006416 O\n0.907905 0.392322 0.517228 O\n0.883464 0.884140 0.004061 O\n0.889629 0.876993 0.513763 O\n0.075201 0.085827 0.139543 O\n0.092976 0.097985 0.634359 O\n0.068620 0.585147 0.140491 O\n0.090110 0.606227 0.635708 O\n0.568977 0.085653 0.136650 O\n0.590039 0.110866 0.643573 O\n0.571241 0.590734 0.135677 O\n0.600458 0.612824 0.640333 O\n0.447638 0.390841 0.367229 O\n0.436839 0.389836 0.856399 O\n0.447356 0.914342 0.363396 O\n0.440624 0.912965 0.853581 O\n0.959050 0.406138 0.370242 O\n0.934034 0.394623 0.855854 O\n0.948300 0.904356 0.368617 O\n0.936775 0.905313 0.856346 O\n0.324450 0.310883 0.138383 O\n0.341493 0.280889 0.640303 O\n0.325919 0.796932 0.137521 O\n0.339289 0.775875 0.641358 O\n0.827667 0.295468 0.139178 O\n0.861296 0.280033 0.641623 O\n0.828694 0.797670 0.139674 O\n0.843106 0.797048 0.638876 O\n0.203018 0.228118 0.368743 O\n0.180781 0.211747 0.856003 O\n0.207616 0.704429 0.364593 O\n0.183833 0.694108 0.853349 O\n0.716957 0.206119 0.365724 O\n0.703340 0.195428 0.855716 O\n0.702413 0.699638 0.370802 O\n0.679751 0.707373 0.853906 O\n0.445865 0.078688 0.273934 O\n0.417861 0.071000 0.749729 O\n0.442753 0.545106 0.251000 O\n0.419253 0.539365 0.729338 O\n0.949765 0.074176 0.277758 O\n0.919476 0.059043 0.740407 O\n0.941238 0.570065 0.272979 O\n0.917357 0.543519 0.727704 O\n0.193325 0.449412 0.274231 O\n0.171224 0.430330 0.746464 O\n0.187630 0.956645 0.247027 O\n0.165893 0.940061 0.726798 O\n0.699456 0.454067 0.256588 O\n0.673681 0.434379 0.730383 O\n0.693772 0.954717 0.248337 O\n0.666791 0.934181 0.748037 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"K",
"Na",
"Mo",
"W",
"O"
],
"chemical_system": "K-Mo-Na-O-W",
"density": 5.557686813208068,
"density_atomic": 0.06786736294335804,
"volume": 2121.785697201497,
"volume_molar": 8.873397313265384,
"formula_full": "K16 Na16 Mo12 W20 O80",
"formula_reduced": "K4Na4Mo3(WO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -1084.7366697,
"energy_per_atom": -7.532893539583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -902.5926697,
"band_gap": 0.4079000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 63.5561367,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.272000Z",
"spacegroup": 1
},
{
"id": "mp-653973",
"created_at": "2022-09-04T14:40:32.411837Z",
"structure_string": "K24 Zn24 P24 O96\n1.0\n9.236239 -15.997635 0.000000\n9.236239 15.997635 0.000000\n0.000000 0.000000 8.649096\nK Zn P O\n24 24 24 96\ndirect\n0.480461 0.000089 0.927346 K\n0.194777 0.334428 0.418102 K\n0.519628 0.519539 0.927346 K\n0.805223 0.665572 0.918102 K\n0.151660 0.330881 0.928061 K\n0.333333 0.666667 0.420725 K\n0.665572 0.860349 0.418102 K\n0.330881 0.179221 0.428061 K\n0.666667 0.333333 0.425164 K\n0.848340 0.669119 0.428061 K\n0.519539 0.999911 0.427346 K\n0.000089 0.519628 0.427346 K\n0.000000 0.000000 0.958852 K\n0.999911 0.480372 0.927346 K\n0.820779 0.151660 0.428061 K\n0.669119 0.820779 0.928061 K\n0.666667 0.333333 0.920725 K\n0.334428 0.139651 0.918102 K\n0.179221 0.848340 0.928061 K\n0.333333 0.666667 0.925164 K\n0.860349 0.194777 0.918102 K\n0.139651 0.805223 0.418102 K\n0.480372 0.480461 0.427346 K\n0.000000 0.000000 0.458852 K\n0.997464 0.663499 0.113055 Zn\n0.836663 0.338483 0.243961 Zn\n0.002536 0.336501 0.613055 Zn\n0.336501 0.333965 0.113055 Zn\n0.844559 0.009967 0.739429 Zn\n0.165408 0.155441 0.739429 Zn\n0.155441 0.990033 0.239429 Zn\n0.494522 0.324439 0.744590 Zn\n0.834592 0.844559 0.239429 Zn\n0.498180 0.836663 0.743961 Zn\n0.009967 0.165408 0.239429 Zn\n0.324439 0.829917 0.244590 Zn\n0.501820 0.163337 0.243961 Zn\n0.661517 0.498180 0.243961 Zn\n0.675561 0.170083 0.744590 Zn\n0.338483 0.501820 0.743961 Zn\n0.829917 0.505478 0.744590 Zn\n0.666035 0.002536 0.113055 Zn\n0.990033 0.834592 0.739429 Zn\n0.170083 0.494522 0.244590 Zn\n0.163337 0.661517 0.743961 Zn\n0.505478 0.675561 0.244590 Zn\n0.333965 0.997464 0.613055 Zn\n0.663499 0.666035 0.613055 Zn\n0.829009 0.840156 0.624230 P\n0.500614 0.674598 0.634390 P\n0.492089 0.836718 0.134934 P\n0.344629 0.507911 0.134934 P\n0.331350 0.003798 0.216643 P\n0.836718 0.344629 0.634934 P\n0.163282 0.655371 0.134934 P\n0.996202 0.327552 0.216643 P\n0.327552 0.331350 0.716643 P\n0.840156 0.011147 0.124230 P\n0.170991 0.159844 0.124230 P\n0.826016 0.500614 0.134390 P\n0.003798 0.672448 0.716643 P\n0.988853 0.829009 0.124230 P\n0.173984 0.499386 0.634390 P\n0.325402 0.826016 0.634390 P\n0.655371 0.492089 0.634934 P\n0.668650 0.996202 0.716643 P\n0.499386 0.325402 0.134390 P\n0.507911 0.163282 0.634934 P\n0.159844 0.988853 0.624230 P\n0.674598 0.173984 0.134390 P\n0.672448 0.668650 0.216643 P\n0.011147 0.170991 0.624230 P\n0.383844 0.295197 0.662755 O\n0.236254 0.269811 0.663794 O\n0.920714 0.048486 0.225125 O\n0.810673 0.517187 0.965660 O\n0.444299 0.868646 0.237244 O\n0.047343 0.183282 0.458067 O\n0.482813 0.293486 0.965660 O\n0.112830 0.699083 0.181411 O\n0.417117 0.060901 0.134814 O\n0.952657 0.816718 0.958067 O\n0.868646 0.424347 0.737244 O\n0.966443 0.236254 0.163794 O\n0.085554 0.886269 0.121950 O\n0.060901 0.643784 0.634814 O\n0.886269 0.800715 0.621950 O\n0.356216 0.417117 0.634814 O\n0.384650 0.789980 0.659539 O\n0.517187 0.706514 0.465660 O\n0.699083 0.586253 0.681411 O\n0.295197 0.911354 0.162755 O\n0.939099 0.356216 0.134814 O\n0.789980 0.405330 0.159539 O\n0.921486 0.547365 0.173850 O\n0.730189 0.966443 0.663794 O\n0.465848 0.247656 0.242121 O\n0.218193 0.465848 0.742121 O\n0.345088 0.013727 0.391110 O\n0.864061 0.047343 0.958067 O\n0.965775 0.742634 0.196210 O\n0.781807 0.534152 0.242121 O\n0.331360 0.345088 0.891110 O\n0.034225 0.257366 0.696210 O\n0.127772 0.079286 0.225125 O\n0.210020 0.594670 0.659539 O\n0.113731 0.199285 0.121950 O\n0.668640 0.654912 0.391110 O\n0.523031 0.150071 0.463885 O\n0.013727 0.668640 0.891110 O\n0.189327 0.482813 0.465660 O\n0.131354 0.575653 0.237244 O\n0.048486 0.127772 0.725125 O\n0.582883 0.939099 0.634814 O\n0.374121 0.921486 0.673850 O\n0.914446 0.113731 0.621950 O\n0.643784 0.582883 0.134814 O\n0.742634 0.776859 0.696210 O\n0.752344 0.218193 0.242121 O\n0.615350 0.210020 0.159539 O\n0.269811 0.033557 0.163794 O\n0.704803 0.088646 0.662755 O\n0.476969 0.849929 0.963885 O\n0.033557 0.763746 0.663794 O\n0.300917 0.413747 0.181411 O\n0.079286 0.951514 0.725125 O\n0.405330 0.615350 0.659539 O\n0.594670 0.384650 0.159539 O\n0.283939 0.541888 0.163478 O\n0.849929 0.372960 0.463885 O\n0.654912 0.986273 0.891110 O\n0.088646 0.383844 0.162755 O\n0.742050 0.283939 0.663478 O\n0.223141 0.965775 0.696210 O\n0.534152 0.752344 0.742121 O\n0.413747 0.112830 0.681411 O\n0.625879 0.078514 0.173850 O\n0.986273 0.331360 0.391110 O\n0.452635 0.374121 0.173850 O\n0.183282 0.135939 0.958067 O\n0.911354 0.616156 0.662755 O\n0.257366 0.223141 0.196210 O\n0.887170 0.300917 0.681411 O\n0.706514 0.189327 0.965660 O\n0.199285 0.085554 0.621950 O\n0.150071 0.627040 0.963885 O\n0.763746 0.730189 0.163794 O\n0.078514 0.452635 0.673850 O\n0.257950 0.716061 0.163478 O\n0.616156 0.704803 0.162755 O\n0.247656 0.781807 0.742121 O\n0.541888 0.257950 0.663478 O\n0.800715 0.914446 0.121950 O\n0.627040 0.476969 0.463885 O\n0.575653 0.444299 0.737244 O\n0.816718 0.864061 0.458067 O\n0.372960 0.523031 0.963885 O\n0.135939 0.952657 0.458067 O\n0.586253 0.887170 0.181411 O\n0.776859 0.034225 0.196210 O\n0.424347 0.555701 0.237244 O\n0.555701 0.131354 0.737244 O\n0.951514 0.872228 0.225125 O\n0.458112 0.742050 0.163478 O\n0.872228 0.920714 0.725125 O\n0.547365 0.625879 0.673850 O\n0.293486 0.810673 0.465660 O\n0.716061 0.458112 0.663478 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"Zn",
"P",
"O"
],
"chemical_system": "K-O-P-Zn",
"density": 3.1103203825586707,
"density_atomic": 0.06572909041898839,
"volume": 2555.9459126710613,
"volume_molar": 9.162063131578451,
"formula_full": "K24 Zn24 P24 O96",
"formula_reduced": "KZnPO4",
"formula_anonymous": "ABCD4",
"energy": -1084.69534295,
"energy_per_atom": -6.456519898511904,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.74334295,
"band_gap": 3.763,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039213,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.023000Z",
"spacegroup": 173
},
{
"id": "mp-24733",
"created_at": "2022-09-04T14:39:43.388974Z",
"structure_string": "Na8 Zn8 P24 H64 O80\n1.0\n9.346763 0.000000 0.000000\n0.000000 14.844853 0.000000\n0.000000 0.000000 14.984469\nNa Zn P H O\n8 8 24 64 80\ndirect\n0.074463 0.163876 0.426659 Na\n0.574463 0.336124 0.573341 Na\n0.925537 0.663876 0.073341 Na\n0.425537 0.836124 0.926659 Na\n0.925537 0.836124 0.573341 Na\n0.425537 0.663876 0.426659 Na\n0.074463 0.336124 0.926659 Na\n0.574463 0.163876 0.073341 Na\n0.448412 0.161629 0.452174 Zn\n0.948412 0.338371 0.547826 Zn\n0.551588 0.661629 0.047826 Zn\n0.051588 0.838371 0.952174 Zn\n0.551588 0.838371 0.547826 Zn\n0.051588 0.661629 0.452174 Zn\n0.448412 0.338371 0.952174 Zn\n0.948412 0.161629 0.047826 Zn\n0.239869 0.224691 0.616897 P\n0.739869 0.275309 0.383103 P\n0.760131 0.724691 0.883103 P\n0.260131 0.775309 0.116897 P\n0.760131 0.775309 0.383103 P\n0.260131 0.724691 0.616897 P\n0.239869 0.275309 0.116897 P\n0.739869 0.224691 0.883103 P\n0.465964 0.031634 0.261550 P\n0.965964 0.468366 0.738450 P\n0.534036 0.531634 0.238450 P\n0.034036 0.968366 0.761550 P\n0.534036 0.968366 0.738450 P\n0.034036 0.531634 0.261550 P\n0.465964 0.468366 0.761550 P\n0.965964 0.031634 0.238450 P\n0.277842 0.967650 0.483380 P\n0.777842 0.532350 0.516620 P\n0.722158 0.467650 0.016620 P\n0.222158 0.032350 0.983380 P\n0.722158 0.032350 0.516620 P\n0.222158 0.467650 0.483380 P\n0.277842 0.532350 0.983380 P\n0.777842 0.967650 0.016620 P\n0.235845 0.139516 0.657877 H\n0.735845 0.360484 0.342123 H\n0.764155 0.639516 0.842123 H\n0.264155 0.860484 0.157877 H\n0.764155 0.860484 0.342123 H\n0.264155 0.639516 0.657877 H\n0.235845 0.360484 0.157877 H\n0.735845 0.139516 0.842123 H\n0.315409 0.036286 0.262219 H\n0.815409 0.463714 0.737781 H\n0.684591 0.536286 0.237781 H\n0.184591 0.963714 0.762219 H\n0.684591 0.963714 0.737781 H\n0.184591 0.536286 0.262219 H\n0.315409 0.463714 0.762219 H\n0.815409 0.036286 0.237781 H\n0.238880 0.951847 0.572663 H\n0.738880 0.548153 0.427337 H\n0.761120 0.451847 0.927337 H\n0.261120 0.048153 0.072663 H\n0.761120 0.048153 0.427337 H\n0.261120 0.451847 0.572663 H\n0.238880 0.548153 0.072663 H\n0.738880 0.951847 0.927337 H\n0.293847 0.234680 0.311384 H\n0.793847 0.265320 0.688616 H\n0.706153 0.734680 0.188616 H\n0.206153 0.765320 0.811384 H\n0.706153 0.765320 0.688616 H\n0.206153 0.734680 0.311384 H\n0.293847 0.265320 0.811384 H\n0.793847 0.234680 0.188616 H\n0.313258 0.306604 0.389782 H\n0.813258 0.193396 0.610218 H\n0.686742 0.806604 0.110218 H\n0.186742 0.693396 0.889782 H\n0.686742 0.693396 0.610218 H\n0.186742 0.806604 0.389782 H\n0.313258 0.193396 0.889782 H\n0.813258 0.306604 0.110218 H\n0.151795 0.335829 0.695911 H\n0.651795 0.164171 0.304089 H\n0.848205 0.835829 0.804089 H\n0.348205 0.664171 0.195911 H\n0.848205 0.664171 0.304089 H\n0.348205 0.835829 0.695911 H\n0.151795 0.164171 0.195911 H\n0.651795 0.335829 0.804089 H\n0.473610 0.923496 0.361935 H\n0.973610 0.576504 0.638065 H\n0.526390 0.423496 0.138065 H\n0.026390 0.076504 0.861935 H\n0.526390 0.076504 0.638065 H\n0.026390 0.423496 0.361935 H\n0.473610 0.576504 0.861935 H\n0.973610 0.923496 0.138065 H\n0.095330 0.967586 0.386232 H\n0.595330 0.532414 0.613768 H\n0.904670 0.467586 0.113768 H\n0.404670 0.032414 0.886232 H\n0.904670 0.032414 0.613768 H\n0.404670 0.467586 0.386232 H\n0.095330 0.532414 0.886232 H\n0.595330 0.967586 0.113768 H\n0.381315 0.234511 0.567533 O\n0.881315 0.265489 0.432467 O\n0.618685 0.734511 0.932467 O\n0.118685 0.765489 0.067533 O\n0.618685 0.765489 0.432467 O\n0.118685 0.734511 0.567533 O\n0.381315 0.265489 0.067533 O\n0.881315 0.234511 0.932467 O\n0.520988 0.105626 0.324558 O\n0.020988 0.394374 0.675442 O\n0.479012 0.605626 0.175442 O\n0.979012 0.894374 0.824558 O\n0.479012 0.894374 0.675442 O\n0.979012 0.605626 0.324558 O\n0.520988 0.394374 0.824558 O\n0.020988 0.105626 0.175442 O\n0.584308 0.084357 0.535484 O\n0.084308 0.415643 0.464516 O\n0.415692 0.584357 0.964516 O\n0.915692 0.915643 0.035484 O\n0.415692 0.915643 0.464516 O\n0.915692 0.584357 0.535484 O\n0.584308 0.415643 0.035484 O\n0.084308 0.084357 0.964516 O\n0.280307 0.068559 0.465084 O\n0.780307 0.431441 0.534916 O\n0.719693 0.568559 0.034916 O\n0.219693 0.931441 0.965084 O\n0.719693 0.931441 0.534916 O\n0.219693 0.568559 0.465084 O\n0.280307 0.431441 0.965084 O\n0.780307 0.068559 0.034916 O\n0.603526 0.262275 0.437004 O\n0.103526 0.237725 0.562996 O\n0.396474 0.762274 0.062996 O\n0.896474 0.737726 0.937004 O\n0.396474 0.737726 0.562996 O\n0.896474 0.762274 0.437004 O\n0.603526 0.237725 0.937004 O\n0.103526 0.262275 0.062996 O\n0.293979 0.242294 0.377055 O\n0.793979 0.257706 0.622945 O\n0.706021 0.742294 0.122945 O\n0.206021 0.757706 0.877055 O\n0.706021 0.757706 0.622945 O\n0.206021 0.742294 0.377055 O\n0.293979 0.257706 0.877055 O\n0.793979 0.242294 0.122945 O\n0.239337 0.293337 0.699616 O\n0.739337 0.206663 0.300384 O\n0.760663 0.793337 0.800384 O\n0.260663 0.706663 0.199616 O\n0.760663 0.706663 0.300384 O\n0.260663 0.793337 0.699616 O\n0.239337 0.206663 0.199616 O\n0.739337 0.293337 0.800384 O\n0.503462 0.933976 0.297486 O\n0.003462 0.566024 0.702514 O\n0.496538 0.433976 0.202514 O\n0.996538 0.066024 0.797486 O\n0.496538 0.066024 0.702514 O\n0.996538 0.433976 0.297486 O\n0.503462 0.566024 0.797486 O\n0.003462 0.933976 0.202514 O\n0.520157 0.038846 0.166258 O\n0.020157 0.461154 0.833742 O\n0.479843 0.538846 0.333742 O\n0.979843 0.961154 0.666258 O\n0.479843 0.961154 0.833742 O\n0.979843 0.538846 0.166258 O\n0.520157 0.461154 0.666258 O\n0.020157 0.038846 0.333742 O\n0.151334 0.922798 0.427186 O\n0.651334 0.577202 0.572814 O\n0.848666 0.422798 0.072814 O\n0.348666 0.077202 0.927186 O\n0.848666 0.077202 0.572814 O\n0.348666 0.422798 0.427186 O\n0.151334 0.577202 0.927186 O\n0.651334 0.922798 0.072814 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"Na",
"Zn",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-Zn",
"density": 2.232315738771314,
"density_atomic": 0.08849919765195906,
"volume": 2079.1148946187864,
"volume_molar": 6.804740517177662,
"formula_full": "Na8 Zn8 P24 H64 O80",
"formula_reduced": "NaZnP3(H4O5)2",
"formula_anonymous": "ABC3D8E10",
"energy": -1084.28365945,
"energy_per_atom": -5.892845975271739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1029.32365945,
"band_gap": 5.668799999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028018,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.156000Z",
"spacegroup": 61
},
{
"id": "mp-707908",
"created_at": "2022-09-04T14:42:27.753075Z",
"structure_string": "K24 P24 H32 O88\n1.0\n7.640278 0.000000 0.000000\n0.000000 11.336401 0.000000\n0.000000 0.000000 26.948949\nK P H O\n24 24 32 88\ndirect\n0.766785 0.490563 0.035480 K\n0.266785 0.009437 0.964520 K\n0.233215 0.990563 0.464520 K\n0.733215 0.509437 0.535480 K\n0.233215 0.509437 0.964520 K\n0.733215 0.990563 0.035480 K\n0.766785 0.009437 0.535480 K\n0.266785 0.490563 0.464520 K\n0.730001 0.482451 0.206655 K\n0.230001 0.017549 0.793345 K\n0.269999 0.982451 0.293345 K\n0.769999 0.517549 0.706655 K\n0.269999 0.517549 0.793345 K\n0.769999 0.982451 0.206655 K\n0.730001 0.017549 0.706655 K\n0.230001 0.482451 0.293345 K\n0.865944 0.027556 0.375511 K\n0.365944 0.472444 0.624489 K\n0.134056 0.527556 0.124489 K\n0.634056 0.972444 0.875511 K\n0.134056 0.972444 0.624489 K\n0.634056 0.527556 0.375511 K\n0.865944 0.472444 0.875511 K\n0.365944 0.027556 0.124489 K\n0.609917 0.243954 0.459939 P\n0.109917 0.256046 0.540061 P\n0.390083 0.743954 0.040061 P\n0.890083 0.756046 0.959939 P\n0.390083 0.756046 0.540061 P\n0.890083 0.743954 0.459939 P\n0.609917 0.256046 0.959939 P\n0.109917 0.243954 0.040061 P\n0.595445 0.248839 0.291551 P\n0.095445 0.251161 0.708449 P\n0.404555 0.748839 0.208449 P\n0.904555 0.751161 0.791551 P\n0.404555 0.751161 0.708449 P\n0.904555 0.748839 0.291551 P\n0.595445 0.251161 0.791551 P\n0.095445 0.248839 0.208449 P\n0.839093 0.222101 0.122796 P\n0.339093 0.277899 0.877204 P\n0.160907 0.722101 0.377204 P\n0.660907 0.777899 0.622796 P\n0.160907 0.777899 0.877204 P\n0.660907 0.722101 0.122796 P\n0.839093 0.277899 0.622796 P\n0.339093 0.222101 0.377204 P\n0.949975 0.197646 0.277008 H\n0.449975 0.302354 0.722992 H\n0.050025 0.697646 0.222992 H\n0.550025 0.802354 0.777008 H\n0.050025 0.802354 0.722992 H\n0.550025 0.697646 0.277008 H\n0.949975 0.302354 0.777008 H\n0.449975 0.197646 0.222992 H\n0.932482 0.244812 0.973266 H\n0.432482 0.255188 0.026734 H\n0.067518 0.744812 0.526734 H\n0.567518 0.755188 0.473266 H\n0.067518 0.755188 0.026734 H\n0.567518 0.744812 0.973266 H\n0.932482 0.255188 0.473266 H\n0.432482 0.244812 0.526734 H\n0.884820 0.327725 0.345403 H\n0.384820 0.172275 0.654597 H\n0.115180 0.827725 0.154597 H\n0.615180 0.672275 0.845403 H\n0.115180 0.672275 0.654597 H\n0.615180 0.827725 0.345403 H\n0.884820 0.172275 0.845403 H\n0.384820 0.327725 0.154597 H\n0.537074 0.381830 0.123988 H\n0.037074 0.118170 0.876012 H\n0.462926 0.881830 0.376012 H\n0.962926 0.618170 0.623988 H\n0.462926 0.618170 0.876012 H\n0.962926 0.881830 0.123988 H\n0.537074 0.118170 0.623988 H\n0.037074 0.381830 0.376012 H\n0.603006 0.376038 0.456036 O\n0.103006 0.123962 0.543964 O\n0.396994 0.876038 0.043964 O\n0.896994 0.623962 0.956036 O\n0.396994 0.623962 0.543964 O\n0.896994 0.876038 0.456036 O\n0.603006 0.123962 0.956036 O\n0.103006 0.376038 0.043964 O\n0.562134 0.378810 0.286394 O\n0.062134 0.121190 0.713606 O\n0.437866 0.878810 0.213606 O\n0.937866 0.621190 0.786394 O\n0.437866 0.621190 0.713606 O\n0.937866 0.878810 0.286394 O\n0.562134 0.121190 0.786394 O\n0.062134 0.378810 0.213606 O\n0.773970 0.209307 0.310320 O\n0.273970 0.290693 0.689680 O\n0.226030 0.709307 0.189680 O\n0.726030 0.790693 0.810320 O\n0.226030 0.790693 0.689680 O\n0.726030 0.709307 0.310320 O\n0.773970 0.290693 0.810320 O\n0.273970 0.209307 0.189680 O\n0.692936 0.134147 0.120246 O\n0.192936 0.365853 0.879754 O\n0.307064 0.634147 0.379754 O\n0.807064 0.865853 0.620246 O\n0.307064 0.865853 0.879754 O\n0.807064 0.634147 0.120246 O\n0.692936 0.365853 0.620246 O\n0.192936 0.134147 0.379754 O\n0.785522 0.182882 0.452837 O\n0.285522 0.317118 0.547163 O\n0.214478 0.682882 0.047163 O\n0.714478 0.817118 0.952837 O\n0.214478 0.817118 0.547163 O\n0.714478 0.682882 0.452837 O\n0.785522 0.317118 0.952837 O\n0.285522 0.182882 0.047163 O\n0.803808 0.351968 0.120514 O\n0.303808 0.148032 0.879486 O\n0.196192 0.851968 0.379486 O\n0.696192 0.648032 0.620514 O\n0.196192 0.648032 0.879486 O\n0.696192 0.851968 0.120514 O\n0.803808 0.148032 0.620514 O\n0.303808 0.351968 0.379486 O\n0.563043 0.178026 0.241184 O\n0.063043 0.321974 0.758816 O\n0.436957 0.678026 0.258816 O\n0.936957 0.821974 0.741184 O\n0.436957 0.821974 0.758816 O\n0.936957 0.678026 0.241184 O\n0.563043 0.321974 0.741184 O\n0.063043 0.178026 0.258816 O\n0.945917 0.188741 0.173358 O\n0.445917 0.311259 0.826642 O\n0.054083 0.688741 0.326642 O\n0.554083 0.811259 0.673358 O\n0.054083 0.811259 0.826642 O\n0.554083 0.688741 0.173358 O\n0.945917 0.311259 0.673358 O\n0.445917 0.188741 0.326642 O\n0.978362 0.181427 0.080306 O\n0.478362 0.318573 0.919694 O\n0.021638 0.681427 0.419694 O\n0.521638 0.818573 0.580306 O\n0.021638 0.818573 0.919694 O\n0.521638 0.681427 0.080306 O\n0.978362 0.318573 0.580306 O\n0.478362 0.181427 0.419694 O\n0.034503 0.304416 0.488816 O\n0.534503 0.195584 0.511184 O\n0.965497 0.804416 0.011184 O\n0.465497 0.695584 0.988816 O\n0.965497 0.695584 0.511184 O\n0.465497 0.804416 0.488816 O\n0.034503 0.195584 0.988816 O\n0.534503 0.304416 0.011184 O\n0.932878 0.403745 0.356988 O\n0.432878 0.096255 0.643012 O\n0.067122 0.903745 0.143012 O\n0.567122 0.596255 0.856988 O\n0.067122 0.596255 0.643012 O\n0.567122 0.903745 0.356988 O\n0.932878 0.096255 0.856988 O\n0.432878 0.403745 0.143012 O\n",
"nsites": 168,
"nelements": 4,
"elements": [
"K",
"P",
"H",
"O"
],
"chemical_system": "H-K-O-P",
"density": 2.220987795112928,
"density_atomic": 0.07197523447290465,
"volume": 2334.1361960167596,
"volume_molar": 8.366962336561832,
"formula_full": "K24 P24 H32 O88",
"formula_reduced": "K3P3H4O11",
"formula_anonymous": "A3B3C4D11",
"energy": -1084.21485551,
"energy_per_atom": -6.45365985422619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1023.75885551,
"band_gap": 5.3467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013209,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.942000Z",
"spacegroup": 61
},
{
"id": "mp-28905",
"created_at": "2022-09-04T14:39:16.303796Z",
"structure_string": "Sr6 C120\n1.0\n11.207546 0.000000 0.000000\n0.000000 11.207546 0.000000\n0.000000 0.000000 11.207546\nSr C\n6 120\ndirect\n0.000000 0.242559 0.500000 Sr\n0.500000 0.000000 0.242559 Sr\n0.242559 0.500000 0.000000 Sr\n0.757441 0.500000 0.000000 Sr\n0.500000 0.000000 0.757441 Sr\n0.000000 0.757441 0.500000 Sr\n0.063721 0.000000 0.311528 C\n0.311528 0.063721 0.000000 C\n0.000000 0.311528 0.063721 C\n0.000000 0.688472 0.063721 C\n0.311528 0.936279 0.000000 C\n0.000000 0.311528 0.936279 C\n0.688472 0.936279 0.000000 C\n0.688472 0.063721 0.000000 C\n0.000000 0.688472 0.936279 C\n0.063721 0.000000 0.688472 C\n0.936279 0.000000 0.688472 C\n0.936279 0.000000 0.311528 C\n0.127996 0.104302 0.271708 C\n0.271708 0.127996 0.104302 C\n0.104302 0.271708 0.127996 C\n0.895698 0.728292 0.127996 C\n0.271708 0.872004 0.895698 C\n0.895698 0.271708 0.872004 C\n0.728292 0.872004 0.104302 C\n0.728292 0.127996 0.895698 C\n0.104302 0.728292 0.872004 C\n0.127996 0.895698 0.728292 C\n0.872004 0.104302 0.728292 C\n0.872004 0.895698 0.271708 C\n0.872004 0.895698 0.728292 C\n0.728292 0.872004 0.895698 C\n0.895698 0.728292 0.872004 C\n0.104302 0.271708 0.872004 C\n0.728292 0.127996 0.104302 C\n0.104302 0.728292 0.127996 C\n0.271708 0.127996 0.895698 C\n0.271708 0.872004 0.104302 C\n0.895698 0.271708 0.127996 C\n0.872004 0.104302 0.271708 C\n0.127996 0.895698 0.271708 C\n0.127996 0.104302 0.728292 C\n0.064476 0.206900 0.232117 C\n0.232117 0.064476 0.206900 C\n0.206900 0.232117 0.064476 C\n0.793100 0.767883 0.064476 C\n0.232117 0.935524 0.793100 C\n0.793100 0.232117 0.935524 C\n0.767883 0.935524 0.206900 C\n0.767883 0.064476 0.793100 C\n0.206900 0.767883 0.935524 C\n0.064476 0.793100 0.767883 C\n0.935524 0.206900 0.767883 C\n0.935524 0.793100 0.232117 C\n0.935524 0.793100 0.767883 C\n0.767883 0.935524 0.793100 C\n0.793100 0.767883 0.935524 C\n0.206900 0.232117 0.935524 C\n0.767883 0.064476 0.206900 C\n0.206900 0.767883 0.064476 C\n0.232117 0.064476 0.793100 C\n0.232117 0.935524 0.206900 C\n0.793100 0.232117 0.064476 C\n0.935524 0.206900 0.232117 C\n0.064476 0.793100 0.232117 C\n0.064476 0.206900 0.767883 C\n0.563842 0.500000 0.813279 C\n0.813279 0.563842 0.500000 C\n0.500000 0.813279 0.563842 C\n0.500000 0.186721 0.563842 C\n0.813279 0.436158 0.500000 C\n0.500000 0.813279 0.436158 C\n0.186721 0.436158 0.500000 C\n0.186721 0.563842 0.500000 C\n0.500000 0.186721 0.436158 C\n0.563842 0.500000 0.186721 C\n0.436158 0.500000 0.186721 C\n0.436158 0.500000 0.813279 C\n0.628016 0.604395 0.771922 C\n0.771922 0.628016 0.604395 C\n0.604395 0.771922 0.628016 C\n0.395605 0.228078 0.628016 C\n0.771922 0.371984 0.395605 C\n0.395605 0.771922 0.371984 C\n0.228078 0.371984 0.604395 C\n0.228078 0.628016 0.395605 C\n0.604395 0.228078 0.371984 C\n0.628016 0.395605 0.228078 C\n0.371984 0.604395 0.228078 C\n0.371984 0.395605 0.771922 C\n0.371984 0.395605 0.228078 C\n0.228078 0.371984 0.395605 C\n0.395605 0.228078 0.371984 C\n0.604395 0.771922 0.371984 C\n0.228078 0.628016 0.604395 C\n0.604395 0.228078 0.628016 C\n0.771922 0.628016 0.395605 C\n0.771922 0.371984 0.604395 C\n0.395605 0.771922 0.628016 C\n0.371984 0.604395 0.771922 C\n0.628016 0.395605 0.771922 C\n0.628016 0.604395 0.228078 C\n0.564164 0.706579 0.731637 C\n0.731637 0.564164 0.706579 C\n0.706579 0.731637 0.564164 C\n0.293421 0.268363 0.564164 C\n0.731637 0.435836 0.293421 C\n0.293421 0.731637 0.435836 C\n0.268363 0.435836 0.706579 C\n0.268363 0.564164 0.293421 C\n0.706579 0.268363 0.435836 C\n0.564164 0.293421 0.268363 C\n0.435836 0.706579 0.268363 C\n0.435836 0.293421 0.731637 C\n0.435836 0.293421 0.268363 C\n0.268363 0.435836 0.293421 C\n0.293421 0.268363 0.435836 C\n0.706579 0.731637 0.435836 C\n0.268363 0.564164 0.706579 C\n0.706579 0.268363 0.564164 C\n0.731637 0.564164 0.293421 C\n0.731637 0.435836 0.706579 C\n0.293421 0.731637 0.564164 C\n0.435836 0.706579 0.731637 C\n0.564164 0.293421 0.731637 C\n0.564164 0.706579 0.268363 C\n",
"nsites": 126,
"nelements": 2,
"elements": [
"Sr",
"C"
],
"chemical_system": "C-Sr",
"density": 2.32018572466321,
"density_atomic": 0.08950328080368537,
"volume": 1407.7696244047831,
"volume_molar": 6.728402250649155,
"formula_full": "Sr6 C120",
"formula_reduced": "SrC20",
"formula_anonymous": "AB20",
"energy": -1083.5986013,
"energy_per_atom": -8.599988899206348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1083.5986013,
"band_gap": 0.1731999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003288,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.149000Z",
"spacegroup": 200
},
{
"id": "mp-1099692",
"created_at": "2022-09-04T14:42:42.379113Z",
"structure_string": "Sr28 Ca4 Mn16 Fe16 O80\n1.0\n0.001434 -0.013791 11.195525\n11.262868 0.006311 0.001628\n-5.623682 15.975294 -5.617734\nSr Ca Mn Fe O\n28 4 16 16 80\ndirect\n0.307613 0.058364 0.608115 Sr\n0.307894 0.558274 0.608218 Sr\n0.807549 0.058370 0.608332 Sr\n0.807542 0.560273 0.109475 Sr\n0.807481 0.558535 0.608343 Sr\n0.197766 0.440634 0.390603 Sr\n0.199332 0.442091 0.893015 Sr\n0.198418 0.941337 0.389615 Sr\n0.199689 0.941731 0.893164 Sr\n0.698476 0.441149 0.391255 Sr\n0.700625 0.442537 0.893170 Sr\n0.697888 0.941218 0.390980 Sr\n0.700720 0.941088 0.892943 Sr\n0.057855 0.298830 0.110069 Sr\n0.057445 0.299622 0.608016 Sr\n0.057528 0.799837 0.608172 Sr\n0.558301 0.298625 0.109391 Sr\n0.557165 0.299760 0.607935 Sr\n0.557359 0.799427 0.109462 Sr\n0.557265 0.799619 0.607893 Sr\n0.448184 0.197985 0.388506 Sr\n0.449082 0.200620 0.892914 Sr\n0.447696 0.698920 0.388873 Sr\n0.449847 0.701460 0.893085 Sr\n0.948040 0.198404 0.389293 Sr\n0.950600 0.200661 0.893449 Sr\n0.948526 0.699631 0.390336 Sr\n0.950399 0.701504 0.893175 Sr\n0.303631 0.061812 0.103968 Ca\n0.305750 0.562171 0.103916 Ca\n0.804161 0.060925 0.103727 Ca\n0.056993 0.791725 0.104027 Ca\n0.106471 0.090172 0.245698 Mn\n0.111714 0.096641 0.751059 Mn\n0.113094 0.598931 0.249176 Mn\n0.111676 0.596824 0.751014 Mn\n0.607136 0.093613 0.247371 Mn\n0.611867 0.096029 0.750747 Mn\n0.606237 0.594534 0.247722 Mn\n0.612236 0.596651 0.751004 Mn\n0.359836 0.402858 0.247630 Mn\n0.361590 0.404387 0.750846 Mn\n0.354060 0.902462 0.245488 Mn\n0.361756 0.904159 0.750938 Mn\n0.861212 0.401071 0.249447 Mn\n0.862033 0.404240 0.750950 Mn\n0.860944 0.907215 0.247706 Mn\n0.862085 0.903902 0.751109 Mn\n0.006911 0.001639 0.005392 Fe\n0.003282 0.000027 0.499274 Fe\n0.006282 0.502034 0.003597 Fe\n0.003133 0.499573 0.499515 Fe\n0.505800 0.001529 0.003402 Fe\n0.502624 0.000069 0.499304 Fe\n0.504555 0.501013 0.002063 Fe\n0.502947 0.499699 0.499107 Fe\n0.255693 0.252027 0.003891 Fe\n0.252928 0.249083 0.499041 Fe\n0.255788 0.752329 0.004370 Fe\n0.253186 0.749807 0.499190 Fe\n0.754596 0.250076 0.001613 Fe\n0.752655 0.249602 0.499441 Fe\n0.756847 0.752811 0.004273 Fe\n0.752535 0.749724 0.499280 Fe\n0.125205 0.123673 0.495473 O\n0.127184 0.122563 0.996289 O\n0.124851 0.623287 0.494831 O\n0.126944 0.625104 0.997982 O\n0.624718 0.123298 0.495020 O\n0.627225 0.122693 0.996375 O\n0.625046 0.623767 0.495492 O\n0.625699 0.624271 0.995496 O\n0.135145 0.381174 0.010451 O\n0.129548 0.375705 0.503548 O\n0.134242 0.879135 0.012415 O\n0.129274 0.876220 0.503674 O\n0.630464 0.376158 0.005705 O\n0.629329 0.376313 0.504035 O\n0.634389 0.879946 0.008140 O\n0.628704 0.876307 0.503302 O\n0.375015 0.122058 0.494998 O\n0.376181 0.122153 0.997468 O\n0.374818 0.621521 0.494684 O\n0.375171 0.621703 0.996665 O\n0.874559 0.121642 0.494432 O\n0.875571 0.120639 0.997775 O\n0.874776 0.621886 0.494630 O\n0.878717 0.624643 0.997458 O\n0.380607 0.382741 0.009904 O\n0.378585 0.376599 0.502112 O\n0.380755 0.883015 0.010005 O\n0.379589 0.877640 0.503455 O\n0.882001 0.379269 0.007291 O\n0.879102 0.377124 0.503479 O\n0.885298 0.881856 0.012523 O\n0.878936 0.877277 0.502771 O\n0.082929 0.087550 0.136013 O\n0.075064 0.081633 0.636310 O\n0.078732 0.590826 0.136383 O\n0.075297 0.581659 0.636213 O\n0.582786 0.083455 0.135811 O\n0.575200 0.081689 0.636206 O\n0.578833 0.583777 0.135564 O\n0.574791 0.581351 0.636204 O\n0.440692 0.420800 0.362603 O\n0.438786 0.417336 0.865047 O\n0.434446 0.922222 0.361341 O\n0.439478 0.917225 0.865157 O\n0.938869 0.417494 0.364026 O\n0.940939 0.417872 0.865268 O\n0.940903 0.921679 0.362290 O\n0.940067 0.916454 0.865362 O\n0.326068 0.291379 0.136685 O\n0.325922 0.304792 0.636271 O\n0.327288 0.790609 0.135996 O\n0.325598 0.804470 0.636300 O\n0.825114 0.296038 0.136342 O\n0.825604 0.304221 0.636355 O\n0.827410 0.799624 0.136479 O\n0.825695 0.804789 0.636285 O\n0.185385 0.188936 0.361202 O\n0.189867 0.197699 0.865340 O\n0.189163 0.696687 0.363923 O\n0.189216 0.697921 0.865372 O\n0.682195 0.194035 0.362330 O\n0.691113 0.196345 0.864908 O\n0.682795 0.694707 0.362546 O\n0.691820 0.697928 0.864962 O\n0.430515 0.061385 0.239435 O\n0.441864 0.064827 0.751018 O\n0.431448 0.564095 0.240314 O\n0.442236 0.565039 0.751313 O\n0.931276 0.068453 0.240633 O\n0.941816 0.064706 0.751160 O\n0.944079 0.559666 0.248913 O\n0.941699 0.564873 0.750931 O\n0.192065 0.437523 0.249591 O\n0.191683 0.436368 0.750707 O\n0.178850 0.923747 0.240829 O\n0.191833 0.936212 0.750970 O\n0.691671 0.438239 0.249848 O\n0.691977 0.435969 0.750778 O\n0.690863 0.936648 0.249896 O\n0.691883 0.935799 0.750599 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.67194282984041,
"density_atomic": 0.07150273243838753,
"volume": 2013.9090505958204,
"volume_molar": 8.422252625365271,
"formula_full": "Sr28 Ca4 Mn16 Fe16 O80",
"formula_reduced": "Sr7CaMn4(FeO5)4",
"formula_anonymous": "AB4C4D7E20",
"energy": -1083.38372227,
"energy_per_atom": -7.523498071319444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -965.63972227,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 143.7158721,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.273000Z",
"spacegroup": 1
},
{
"id": "mp-699488",
"created_at": "2022-09-04T14:42:14.060719Z",
"structure_string": "Cs4 Ti4 H96 S8 O80\n1.0\n12.462642 0.000000 0.000000\n0.000000 12.475225 0.000000\n0.000000 0.000000 12.434224\nCs Ti H S O\n4 4 96 8 80\ndirect\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.500000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ti\n0.509406 0.227914 0.222601 H\n0.009406 0.272086 0.777399 H\n0.490594 0.727914 0.277399 H\n0.990594 0.772086 0.722601 H\n0.490594 0.772086 0.777399 H\n0.990594 0.727914 0.222601 H\n0.509406 0.272086 0.722601 H\n0.009406 0.227914 0.277399 H\n0.627998 0.219738 0.184232 H\n0.127998 0.280262 0.815768 H\n0.372002 0.719738 0.315768 H\n0.872002 0.780262 0.684232 H\n0.372002 0.780262 0.815768 H\n0.872002 0.719738 0.184232 H\n0.627998 0.280262 0.684232 H\n0.127998 0.219738 0.315768 H\n0.778943 0.011071 0.269400 H\n0.278943 0.488929 0.730600 H\n0.221057 0.511071 0.230600 H\n0.721057 0.988929 0.769400 H\n0.221057 0.988929 0.730600 H\n0.721057 0.511071 0.269400 H\n0.778943 0.488929 0.769400 H\n0.278943 0.011071 0.230600 H\n0.816640 0.129289 0.280932 H\n0.316640 0.370711 0.719068 H\n0.183360 0.629289 0.219068 H\n0.683360 0.870711 0.780932 H\n0.183360 0.870711 0.719068 H\n0.683360 0.629289 0.280932 H\n0.816640 0.370711 0.780932 H\n0.316640 0.129289 0.219068 H\n0.728548 0.282087 0.491542 H\n0.228548 0.217913 0.508458 H\n0.271452 0.782087 0.008458 H\n0.771452 0.717913 0.991542 H\n0.271452 0.717913 0.508458 H\n0.771452 0.782087 0.491542 H\n0.728548 0.217913 0.991542 H\n0.228548 0.282087 0.008458 H\n0.720312 0.320678 0.372573 H\n0.220312 0.179322 0.627427 H\n0.279688 0.820678 0.127427 H\n0.779688 0.679322 0.872573 H\n0.279688 0.679322 0.627427 H\n0.779688 0.820678 0.372573 H\n0.720312 0.179322 0.872573 H\n0.220312 0.320678 0.127427 H\n0.713754 0.938797 0.477833 H\n0.213754 0.561203 0.522167 H\n0.286246 0.438797 0.022167 H\n0.786246 0.061203 0.977833 H\n0.286246 0.061203 0.522167 H\n0.786246 0.438797 0.477833 H\n0.713754 0.561203 0.977833 H\n0.213754 0.938797 0.022167 H\n0.708884 0.064615 0.521853 H\n0.208884 0.435385 0.478147 H\n0.291116 0.564615 0.978147 H\n0.791116 0.935385 0.021853 H\n0.291116 0.935385 0.478147 H\n0.791116 0.564615 0.521853 H\n0.708884 0.435385 0.021853 H\n0.208884 0.064615 0.978147 H\n0.521966 0.211763 0.565415 H\n0.021966 0.288237 0.434585 H\n0.478034 0.711763 0.934585 H\n0.978034 0.788237 0.065415 H\n0.478034 0.788237 0.434585 H\n0.978034 0.711763 0.565415 H\n0.521966 0.288237 0.065415 H\n0.021966 0.211763 0.934585 H\n0.473637 0.208166 0.441548 H\n0.973637 0.291834 0.558452 H\n0.526363 0.708166 0.058452 H\n0.026363 0.791834 0.941548 H\n0.526363 0.791834 0.558452 H\n0.026363 0.708166 0.441548 H\n0.473637 0.291834 0.941548 H\n0.973637 0.208166 0.058452 H\n0.438745 0.025777 0.286577 H\n0.938745 0.474223 0.713423 H\n0.561255 0.525777 0.213423 H\n0.061255 0.974223 0.786577 H\n0.561255 0.974223 0.713423 H\n0.061255 0.525777 0.286577 H\n0.438745 0.474223 0.786577 H\n0.938745 0.025777 0.213423 H\n0.561406 0.976872 0.289637 H\n0.061406 0.523128 0.710363 H\n0.438594 0.476872 0.210363 H\n0.938594 0.023128 0.789637 H\n0.438594 0.023128 0.710363 H\n0.938594 0.476872 0.289637 H\n0.561406 0.523128 0.789637 H\n0.061406 0.976872 0.210363 H\n0.826533 0.327151 0.171546 S\n0.326533 0.172849 0.828454 S\n0.173467 0.827151 0.328454 S\n0.673467 0.672849 0.671546 S\n0.173467 0.672849 0.828454 S\n0.673467 0.827151 0.171546 S\n0.826533 0.172849 0.671546 S\n0.326533 0.327151 0.328454 S\n0.757801 0.259532 0.243436 O\n0.257801 0.240468 0.756564 O\n0.242199 0.759532 0.256564 O\n0.742199 0.740468 0.743436 O\n0.242199 0.740468 0.756564 O\n0.742199 0.759532 0.243436 O\n0.757801 0.240468 0.743436 O\n0.257801 0.259532 0.256564 O\n0.778448 0.331606 0.061813 O\n0.278448 0.168394 0.938187 O\n0.221552 0.831606 0.438187 O\n0.721552 0.668394 0.561813 O\n0.221552 0.668394 0.938187 O\n0.721552 0.831606 0.061813 O\n0.778448 0.168394 0.561813 O\n0.278448 0.331606 0.438187 O\n0.936658 0.280404 0.164324 O\n0.436658 0.219596 0.835676 O\n0.063342 0.780404 0.335676 O\n0.563342 0.719596 0.664324 O\n0.063342 0.719596 0.835676 O\n0.563342 0.780404 0.164324 O\n0.936658 0.219596 0.664324 O\n0.436658 0.280404 0.335676 O\n0.834267 0.438570 0.215820 O\n0.334267 0.061430 0.784180 O\n0.165733 0.938570 0.284180 O\n0.665733 0.561430 0.715820 O\n0.165733 0.561430 0.784180 O\n0.665733 0.938570 0.215820 O\n0.834267 0.061430 0.715820 O\n0.334267 0.438570 0.284180 O\n0.553582 0.207362 0.159744 O\n0.053582 0.292638 0.840256 O\n0.446418 0.707362 0.340256 O\n0.946418 0.792638 0.659744 O\n0.446418 0.792638 0.840256 O\n0.946418 0.707362 0.159744 O\n0.553582 0.292638 0.659744 O\n0.053582 0.207362 0.340256 O\n0.840851 0.054661 0.292885 O\n0.340851 0.445339 0.707115 O\n0.159149 0.554661 0.207115 O\n0.659149 0.945339 0.792885 O\n0.159149 0.945339 0.707115 O\n0.659149 0.554661 0.292885 O\n0.840851 0.445339 0.792885 O\n0.340851 0.054661 0.207115 O\n0.706973 0.344524 0.447181 O\n0.206973 0.155476 0.552819 O\n0.293027 0.844524 0.052819 O\n0.793027 0.655476 0.947181 O\n0.293027 0.655476 0.552819 O\n0.793027 0.844524 0.447181 O\n0.706973 0.155476 0.947181 O\n0.206973 0.344524 0.052819 O\n0.664995 0.001250 0.498714 O\n0.164995 0.498750 0.501286 O\n0.335005 0.501250 0.001286 O\n0.835005 0.998750 0.998714 O\n0.335005 0.998750 0.501286 O\n0.835005 0.501250 0.498714 O\n0.664995 0.498750 0.998714 O\n0.164995 0.001250 0.001286 O\n0.495962 0.163659 0.504605 O\n0.995962 0.336341 0.495395 O\n0.504038 0.663659 0.995395 O\n0.004038 0.836341 0.004605 O\n0.504038 0.836341 0.495395 O\n0.004038 0.663659 0.504605 O\n0.495962 0.336341 0.004605 O\n0.995962 0.163659 0.995395 O\n0.500305 0.002628 0.334743 O\n0.000305 0.497372 0.665257 O\n0.499695 0.502628 0.165257 O\n0.999695 0.997372 0.834743 O\n0.499695 0.997372 0.665257 O\n0.999695 0.502628 0.334743 O\n0.500305 0.497372 0.834743 O\n0.000305 0.002628 0.165257 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Ti",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-Ti",
"density": 2.0239832739859422,
"density_atomic": 0.09931710115098605,
"volume": 1933.2018129296132,
"volume_molar": 6.063548664036104,
"formula_full": "Cs4 Ti4 H96 S8 O80",
"formula_reduced": "CsTiH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.97074194,
"energy_per_atom": -5.640472614270833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1028.01074194,
"band_gap": 0.0857000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0001992,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:37.598000Z",
"spacegroup": 61
},
{
"id": "mp-727512",
"created_at": "2022-09-04T14:40:30.121110Z",
"structure_string": "Cs4 V4 H96 S8 O80\n1.0\n12.524855 0.000000 0.000000\n0.000000 12.524855 0.000000\n0.000000 0.000000 12.524855\nCs V H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.219716 0.507663 0.231273 H\n0.780284 0.007663 0.268727 H\n0.280284 0.492337 0.731273 H\n0.719716 0.992337 0.768727 H\n0.231273 0.219716 0.507663 H\n0.268727 0.780284 0.007663 H\n0.731273 0.280284 0.492337 H\n0.768727 0.719716 0.992337 H\n0.507663 0.231273 0.219716 H\n0.007663 0.268727 0.780284 H\n0.492337 0.731273 0.280284 H\n0.992337 0.768727 0.719716 H\n0.780284 0.492337 0.768727 H\n0.219716 0.992337 0.731273 H\n0.719716 0.507663 0.268727 H\n0.280284 0.007663 0.231273 H\n0.768727 0.780284 0.492337 H\n0.731273 0.219716 0.992337 H\n0.268727 0.719716 0.507663 H\n0.231273 0.280284 0.007663 H\n0.492337 0.768727 0.780284 H\n0.992337 0.731273 0.219716 H\n0.507663 0.268727 0.719716 H\n0.007663 0.231273 0.280284 H\n0.181056 0.625901 0.222507 H\n0.818944 0.125901 0.277493 H\n0.318944 0.374099 0.722507 H\n0.681056 0.874099 0.777493 H\n0.222507 0.181056 0.625901 H\n0.277493 0.818944 0.125901 H\n0.722507 0.318944 0.374099 H\n0.777493 0.681056 0.874099 H\n0.625901 0.222507 0.181056 H\n0.125901 0.277493 0.818944 H\n0.374099 0.722507 0.318944 H\n0.874099 0.777493 0.681056 H\n0.818944 0.374099 0.777493 H\n0.181056 0.874099 0.722507 H\n0.681056 0.625901 0.277493 H\n0.318944 0.125901 0.222507 H\n0.777493 0.818944 0.374099 H\n0.722507 0.181056 0.874099 H\n0.277493 0.681056 0.625901 H\n0.222507 0.318944 0.125901 H\n0.374099 0.777493 0.818944 H\n0.874099 0.722507 0.181056 H\n0.625901 0.277493 0.681056 H\n0.125901 0.222507 0.318944 H\n0.478930 0.708981 0.936859 H\n0.521070 0.208981 0.563141 H\n0.021070 0.291019 0.436859 H\n0.978930 0.791019 0.063141 H\n0.936859 0.478930 0.708981 H\n0.563141 0.521070 0.208981 H\n0.436859 0.021070 0.291019 H\n0.063141 0.978930 0.791019 H\n0.708981 0.936859 0.478930 H\n0.208981 0.563141 0.521070 H\n0.291019 0.436859 0.021070 H\n0.791019 0.063141 0.978930 H\n0.521070 0.291019 0.063141 H\n0.478930 0.791019 0.436859 H\n0.978930 0.708981 0.563141 H\n0.021070 0.208981 0.936859 H\n0.063141 0.521070 0.291019 H\n0.436859 0.478930 0.791019 H\n0.563141 0.978930 0.708981 H\n0.936859 0.021070 0.208981 H\n0.291019 0.063141 0.521070 H\n0.791019 0.436859 0.478930 H\n0.708981 0.563141 0.978930 H\n0.208981 0.936859 0.021070 H\n0.525741 0.705443 0.061075 H\n0.474259 0.205443 0.438925 H\n0.974259 0.294557 0.561075 H\n0.025741 0.794557 0.938925 H\n0.061075 0.525741 0.705443 H\n0.438925 0.474259 0.205443 H\n0.561075 0.974259 0.294557 H\n0.938925 0.025741 0.794557 H\n0.705443 0.061075 0.525741 H\n0.205443 0.438925 0.474259 H\n0.294557 0.561075 0.974259 H\n0.794557 0.938925 0.025741 H\n0.474259 0.294557 0.938925 H\n0.525741 0.794557 0.561075 H\n0.025741 0.705443 0.438925 H\n0.974259 0.205443 0.061075 H\n0.938925 0.474259 0.294557 H\n0.561075 0.525741 0.794557 H\n0.438925 0.025741 0.705443 H\n0.061075 0.974259 0.205443 H\n0.294557 0.938925 0.474259 H\n0.794557 0.561075 0.525741 H\n0.705443 0.438925 0.025741 H\n0.205443 0.061075 0.974259 H\n0.172852 0.827148 0.327148 S\n0.827148 0.327148 0.172852 S\n0.327148 0.172852 0.827148 S\n0.672852 0.672852 0.672852 S\n0.827148 0.172852 0.672852 S\n0.172852 0.672852 0.827148 S\n0.672852 0.827148 0.172852 S\n0.327148 0.327148 0.327148 S\n0.242021 0.757979 0.257979 O\n0.757979 0.257979 0.242021 O\n0.257979 0.242021 0.757979 O\n0.742021 0.742021 0.742021 O\n0.757979 0.242021 0.742021 O\n0.242021 0.742021 0.757979 O\n0.742021 0.757979 0.242021 O\n0.257979 0.257979 0.257979 O\n0.064118 0.778837 0.336622 O\n0.935882 0.278837 0.163378 O\n0.435882 0.221163 0.836622 O\n0.564118 0.721163 0.663378 O\n0.336622 0.064118 0.778837 O\n0.163378 0.935882 0.278837 O\n0.836622 0.435882 0.221163 O\n0.663378 0.564118 0.721163 O\n0.778837 0.336622 0.064118 O\n0.278837 0.163378 0.935882 O\n0.221163 0.836622 0.435882 O\n0.721163 0.663378 0.564118 O\n0.935882 0.221163 0.663378 O\n0.064118 0.721163 0.836622 O\n0.564118 0.778837 0.163378 O\n0.435882 0.278837 0.336622 O\n0.663378 0.935882 0.221163 O\n0.836622 0.064118 0.721163 O\n0.163378 0.564118 0.778837 O\n0.336622 0.435882 0.278837 O\n0.221163 0.663378 0.935882 O\n0.721163 0.836622 0.064118 O\n0.778837 0.163378 0.564118 O\n0.278837 0.336622 0.435882 O\n0.157176 0.551316 0.211071 O\n0.842824 0.051316 0.288929 O\n0.342824 0.448684 0.711071 O\n0.657176 0.948684 0.788929 O\n0.211071 0.157176 0.551316 O\n0.288929 0.842824 0.051316 O\n0.711071 0.342824 0.448684 O\n0.788929 0.657176 0.948684 O\n0.551316 0.211071 0.157176 O\n0.051316 0.288929 0.842824 O\n0.448684 0.711071 0.342824 O\n0.948684 0.788929 0.657176 O\n0.842824 0.448684 0.788929 O\n0.157176 0.948684 0.711071 O\n0.657176 0.551316 0.288929 O\n0.342824 0.051316 0.211071 O\n0.788929 0.842824 0.448684 O\n0.711071 0.157176 0.948684 O\n0.288929 0.657176 0.551316 O\n0.211071 0.342824 0.051316 O\n0.448684 0.788929 0.842824 O\n0.948684 0.711071 0.157176 O\n0.551316 0.288929 0.657176 O\n0.051316 0.211071 0.342824 O\n0.501192 0.661421 0.999056 O\n0.498808 0.161421 0.500944 O\n0.998808 0.338579 0.499056 O\n0.001192 0.838579 0.000944 O\n0.999056 0.501192 0.661421 O\n0.500944 0.498808 0.161421 O\n0.499056 0.998808 0.338579 O\n0.000944 0.001192 0.838579 O\n0.661421 0.999056 0.501192 O\n0.161421 0.500944 0.498808 O\n0.338579 0.499056 0.998808 O\n0.838579 0.000944 0.001192 O\n0.498808 0.338579 0.000944 O\n0.501192 0.838579 0.499056 O\n0.001192 0.661421 0.500944 O\n0.998808 0.161421 0.999056 O\n0.000944 0.498808 0.338579 O\n0.499056 0.501192 0.838579 O\n0.500944 0.001192 0.661421 O\n0.999056 0.998808 0.161421 O\n0.338579 0.000944 0.498808 O\n0.838579 0.499056 0.501192 O\n0.661421 0.500944 0.001192 O\n0.161421 0.999056 0.998808 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"V",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-V",
"density": 2.001827931549849,
"density_atomic": 0.09771992128144649,
"volume": 1964.7989630181366,
"volume_molar": 6.162654125206903,
"formula_full": "Cs4 V4 H96 S8 O80",
"formula_reduced": "CsVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.92647921,
"energy_per_atom": -5.64024207921875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1021.16647921,
"band_gap": 4.8327,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0026526,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.823000Z",
"spacegroup": 205
},
{
"id": "mp-24108",
"created_at": "2022-09-04T14:46:04.069124Z",
"structure_string": "Rb4 Cr4 H96 S8 O80\n1.0\n12.400272 0.000000 0.000000\n0.000000 12.400272 0.000000\n0.000000 0.000000 12.400272\nRb Cr H S O\n4 4 96 8 80\ndirect\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.789921 0.474707 0.051514 H\n0.289921 0.025293 0.948485 H\n0.210079 0.974707 0.448486 H\n0.025293 0.948485 0.289921 H\n0.448486 0.210079 0.974707 H\n0.948485 0.289921 0.025293 H\n0.474707 0.051514 0.789921 H\n0.051514 0.789921 0.474707 H\n0.974707 0.448486 0.210079 H\n0.525293 0.551515 0.710079 H\n0.551515 0.710079 0.525293 H\n0.710079 0.525293 0.551515 H\n0.210079 0.525293 0.948485 H\n0.710079 0.974707 0.051514 H\n0.789921 0.025293 0.551515 H\n0.974707 0.051514 0.710079 H\n0.551515 0.789921 0.025293 H\n0.051514 0.710079 0.974707 H\n0.525293 0.948485 0.210079 H\n0.948485 0.210079 0.525293 H\n0.025293 0.551515 0.789921 H\n0.474707 0.448486 0.289921 H\n0.448486 0.289921 0.474707 H\n0.289921 0.474707 0.448486 H\n0.806628 0.463023 0.920434 H\n0.306628 0.036977 0.079566 H\n0.193372 0.963023 0.579566 H\n0.036977 0.079566 0.306628 H\n0.579566 0.193372 0.963023 H\n0.079566 0.306628 0.036977 H\n0.463023 0.920434 0.806628 H\n0.920434 0.806628 0.463023 H\n0.963023 0.579566 0.193372 H\n0.536977 0.420434 0.693372 H\n0.420434 0.693372 0.536977 H\n0.693372 0.536977 0.420434 H\n0.193372 0.536977 0.079566 H\n0.693372 0.963023 0.920434 H\n0.806628 0.036977 0.420434 H\n0.963023 0.920434 0.693372 H\n0.420434 0.806628 0.036977 H\n0.920434 0.693372 0.963023 H\n0.536977 0.079566 0.193372 H\n0.079566 0.193372 0.536977 H\n0.036977 0.420434 0.806628 H\n0.463023 0.579566 0.306628 H\n0.579566 0.306628 0.463023 H\n0.825838 0.214637 0.118804 H\n0.298126 0.219801 0.504176 H\n0.798126 0.280199 0.495824 H\n0.701874 0.719801 0.995824 H\n0.280199 0.495824 0.798126 H\n0.995824 0.701874 0.719801 H\n0.495824 0.798126 0.280199 H\n0.219801 0.504176 0.298126 H\n0.504176 0.298126 0.219801 H\n0.719801 0.995824 0.701874 H\n0.780199 0.004176 0.201874 H\n0.004176 0.201874 0.780199 H\n0.201874 0.780199 0.004176 H\n0.701874 0.780199 0.495824 H\n0.201874 0.719801 0.504176 H\n0.298126 0.280199 0.004176 H\n0.719801 0.504176 0.201874 H\n0.004176 0.298126 0.280199 H\n0.504176 0.201874 0.719801 H\n0.780199 0.495824 0.701874 H\n0.495824 0.701874 0.780199 H\n0.280199 0.004176 0.298126 H\n0.219801 0.995824 0.798126 H\n0.995824 0.798126 0.219801 H\n0.798126 0.219801 0.995824 H\n0.325838 0.214637 0.381196 H\n0.825838 0.285363 0.618804 H\n0.674162 0.714637 0.118804 H\n0.285363 0.618804 0.825838 H\n0.118804 0.674162 0.714637 H\n0.618804 0.825838 0.285363 H\n0.214637 0.381196 0.325838 H\n0.381196 0.325838 0.214637 H\n0.714637 0.118804 0.674162 H\n0.785363 0.881196 0.174162 H\n0.881196 0.174162 0.785363 H\n0.174162 0.785363 0.881196 H\n0.674162 0.785363 0.618804 H\n0.174162 0.714637 0.381196 H\n0.325838 0.285363 0.881196 H\n0.714637 0.381196 0.174162 H\n0.881196 0.325838 0.285363 H\n0.381196 0.174162 0.714637 H\n0.785363 0.618804 0.674162 H\n0.618804 0.674162 0.785363 H\n0.285363 0.881196 0.325838 H\n0.214637 0.118804 0.825838 H\n0.118804 0.825838 0.214637 H\n0.306628 0.463023 0.579566 H\n0.190436 0.309564 0.690436 S\n0.309564 0.690436 0.190436 S\n0.690436 0.190436 0.309564 S\n0.809564 0.809564 0.809564 S\n0.809564 0.690436 0.309564 S\n0.690436 0.309564 0.809564 S\n0.309564 0.809564 0.690436 S\n0.190436 0.190436 0.190436 S\n0.840177 0.491592 0.988143 O\n0.340177 0.008408 0.011857 O\n0.159823 0.991592 0.511857 O\n0.008408 0.011857 0.340177 O\n0.511857 0.159823 0.991592 O\n0.011857 0.340177 0.008408 O\n0.491592 0.988143 0.840177 O\n0.988143 0.840177 0.491592 O\n0.991592 0.511857 0.159823 O\n0.508408 0.488143 0.659823 O\n0.488143 0.659823 0.508408 O\n0.659823 0.508408 0.488143 O\n0.159823 0.508408 0.011857 O\n0.659823 0.991592 0.988143 O\n0.840177 0.008408 0.488143 O\n0.991592 0.988143 0.659823 O\n0.488143 0.840177 0.008408 O\n0.988143 0.659823 0.991592 O\n0.508408 0.011857 0.159823 O\n0.011857 0.159823 0.508408 O\n0.008408 0.488143 0.840177 O\n0.491592 0.511857 0.340177 O\n0.511857 0.340177 0.491592 O\n0.340177 0.491592 0.511857 O\n0.358143 0.203832 0.453482 O\n0.858143 0.296168 0.546518 O\n0.641857 0.703832 0.046518 O\n0.296168 0.546518 0.858143 O\n0.046518 0.641857 0.703832 O\n0.546518 0.858143 0.296168 O\n0.203832 0.453482 0.358143 O\n0.453482 0.358143 0.203832 O\n0.703832 0.046518 0.641857 O\n0.796168 0.953482 0.141857 O\n0.953482 0.141857 0.796168 O\n0.141857 0.796168 0.953482 O\n0.641857 0.796168 0.546518 O\n0.141857 0.703832 0.453482 O\n0.358143 0.296168 0.953482 O\n0.703832 0.453482 0.141857 O\n0.953482 0.358143 0.296168 O\n0.453482 0.141857 0.703832 O\n0.796168 0.546518 0.641857 O\n0.546518 0.641857 0.796168 O\n0.296168 0.953482 0.358143 O\n0.203832 0.046518 0.858143 O\n0.046518 0.858143 0.203832 O\n0.858143 0.203832 0.046518 O\n0.579352 0.186145 0.263665 O\n0.079352 0.313855 0.736335 O\n0.420648 0.686145 0.236335 O\n0.313855 0.736335 0.079352 O\n0.236335 0.420648 0.686145 O\n0.736335 0.079352 0.313855 O\n0.186145 0.263665 0.579352 O\n0.263665 0.579352 0.186145 O\n0.686145 0.236335 0.420648 O\n0.813855 0.763665 0.920648 O\n0.763665 0.920648 0.813855 O\n0.920648 0.813855 0.763665 O\n0.420648 0.813855 0.736335 O\n0.920648 0.686145 0.263665 O\n0.579352 0.313855 0.763665 O\n0.686145 0.263665 0.920648 O\n0.763665 0.579352 0.313855 O\n0.263665 0.920648 0.686145 O\n0.813855 0.736335 0.420648 O\n0.736335 0.420648 0.813855 O\n0.313855 0.763665 0.579352 O\n0.186145 0.236335 0.079352 O\n0.236335 0.079352 0.186145 O\n0.079352 0.186145 0.236335 O\n0.260431 0.260431 0.260431 O\n0.239569 0.760431 0.260431 O\n0.760431 0.260431 0.239569 O\n0.739569 0.739569 0.739569 O\n0.739569 0.760431 0.239569 O\n0.760431 0.239569 0.739569 O\n0.239569 0.739569 0.760431 O\n0.260431 0.239569 0.760431 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Rb",
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-H-O-Rb-S",
"density": 1.9011967856916328,
"density_atomic": 0.10069492763941536,
"volume": 1906.7494709122248,
"volume_molar": 5.980580056192157,
"formula_full": "Rb4 Cr4 H96 S8 O80",
"formula_reduced": "RbCrH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.89920155,
"energy_per_atom": -5.640100008072917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.94320155,
"band_gap": 5.227399999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9982533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.970000Z",
"spacegroup": 205
},
{
"id": "mp-699489",
"created_at": "2022-09-04T14:39:14.173376Z",
"structure_string": "Cs4 Ti4 H96 S8 O80\n1.0\n12.588590 0.000000 0.000000\n0.000000 12.588590 0.000000\n0.000000 0.000000 12.588590\nCs Ti H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.219603 0.509299 0.231419 H\n0.780397 0.009299 0.268581 H\n0.280397 0.490701 0.731419 H\n0.719603 0.990701 0.768581 H\n0.231419 0.219603 0.509299 H\n0.268581 0.780397 0.009299 H\n0.731419 0.280397 0.490701 H\n0.768581 0.719603 0.990701 H\n0.509299 0.231419 0.219603 H\n0.009299 0.268581 0.780397 H\n0.490701 0.731419 0.280397 H\n0.990701 0.768581 0.719603 H\n0.780397 0.490701 0.768581 H\n0.219603 0.990701 0.731419 H\n0.719603 0.509299 0.268581 H\n0.280397 0.009299 0.231419 H\n0.768581 0.780397 0.490701 H\n0.731419 0.219603 0.990701 H\n0.268581 0.719603 0.509299 H\n0.231419 0.280397 0.009299 H\n0.490701 0.768581 0.780397 H\n0.990701 0.731419 0.219603 H\n0.509299 0.268581 0.719603 H\n0.009299 0.231419 0.280397 H\n0.181316 0.627096 0.222992 H\n0.818684 0.127096 0.277008 H\n0.318684 0.372904 0.722992 H\n0.681316 0.872904 0.777008 H\n0.222992 0.181316 0.627096 H\n0.277008 0.818684 0.127096 H\n0.722992 0.318684 0.372904 H\n0.777008 0.681316 0.872904 H\n0.627096 0.222992 0.181316 H\n0.127096 0.277008 0.818684 H\n0.372904 0.722992 0.318684 H\n0.872904 0.777008 0.681316 H\n0.818684 0.372904 0.777008 H\n0.181316 0.872904 0.722992 H\n0.681316 0.627096 0.277008 H\n0.318684 0.127096 0.222992 H\n0.777008 0.818684 0.372904 H\n0.722992 0.181316 0.872904 H\n0.277008 0.681316 0.627096 H\n0.222992 0.318684 0.127096 H\n0.372904 0.777008 0.818684 H\n0.872904 0.722992 0.181316 H\n0.627096 0.277008 0.681316 H\n0.127096 0.222992 0.318684 H\n0.477043 0.708974 0.937364 H\n0.522957 0.208974 0.562636 H\n0.022957 0.291026 0.437364 H\n0.977043 0.791026 0.062636 H\n0.937364 0.477043 0.708974 H\n0.562636 0.522957 0.208974 H\n0.437364 0.022957 0.291026 H\n0.062636 0.977043 0.791026 H\n0.708974 0.937364 0.477043 H\n0.208974 0.562636 0.522957 H\n0.291026 0.437364 0.022957 H\n0.791026 0.062636 0.977043 H\n0.522957 0.291026 0.062636 H\n0.477043 0.791026 0.437364 H\n0.977043 0.708974 0.562636 H\n0.022957 0.208974 0.937364 H\n0.062636 0.522957 0.291026 H\n0.437364 0.477043 0.791026 H\n0.562636 0.977043 0.708974 H\n0.937364 0.022957 0.208974 H\n0.291026 0.062636 0.522957 H\n0.791026 0.437364 0.477043 H\n0.708974 0.562636 0.977043 H\n0.208974 0.937364 0.022957 H\n0.525624 0.706254 0.060249 H\n0.474376 0.206254 0.439751 H\n0.974376 0.293746 0.560249 H\n0.025624 0.793746 0.939751 H\n0.060249 0.525624 0.706254 H\n0.439751 0.474376 0.206254 H\n0.560249 0.974376 0.293746 H\n0.939751 0.025624 0.793746 H\n0.706254 0.060249 0.525624 H\n0.206254 0.439751 0.474376 H\n0.293746 0.560249 0.974376 H\n0.793746 0.939751 0.025624 H\n0.474376 0.293746 0.939751 H\n0.525624 0.793746 0.560249 H\n0.025624 0.706254 0.439751 H\n0.974376 0.206254 0.060249 H\n0.939751 0.474376 0.293746 H\n0.560249 0.525624 0.793746 H\n0.439751 0.025624 0.706254 H\n0.060249 0.974376 0.206254 H\n0.293746 0.939751 0.474376 H\n0.793746 0.560249 0.525624 H\n0.706254 0.439751 0.025624 H\n0.206254 0.060249 0.974376 H\n0.172801 0.827199 0.327199 S\n0.827199 0.327199 0.172801 S\n0.327199 0.172801 0.827199 S\n0.672801 0.672801 0.672801 S\n0.827199 0.172801 0.672801 S\n0.172801 0.672801 0.827199 S\n0.672801 0.827199 0.172801 S\n0.327199 0.327199 0.327199 S\n0.241575 0.758425 0.258425 O\n0.758425 0.258425 0.241575 O\n0.258425 0.241575 0.758425 O\n0.741575 0.741575 0.741575 O\n0.758425 0.241575 0.741575 O\n0.241575 0.741575 0.758425 O\n0.741575 0.758425 0.241575 O\n0.258425 0.258425 0.258425 O\n0.064696 0.778921 0.336759 O\n0.935304 0.278921 0.163241 O\n0.435304 0.221079 0.836759 O\n0.564696 0.721079 0.663241 O\n0.336759 0.064696 0.778921 O\n0.163241 0.935304 0.278921 O\n0.836759 0.435304 0.221079 O\n0.663241 0.564696 0.721079 O\n0.778921 0.336759 0.064696 O\n0.278921 0.163241 0.935304 O\n0.221079 0.836759 0.435304 O\n0.721079 0.663241 0.564696 O\n0.935304 0.221079 0.663241 O\n0.064696 0.721079 0.836759 O\n0.564696 0.778921 0.163241 O\n0.435304 0.278921 0.336759 O\n0.663241 0.935304 0.221079 O\n0.836759 0.064696 0.721079 O\n0.163241 0.564696 0.778921 O\n0.336759 0.435304 0.278921 O\n0.221079 0.663241 0.935304 O\n0.721079 0.836759 0.064696 O\n0.778921 0.163241 0.564696 O\n0.278921 0.336759 0.435304 O\n0.157218 0.552956 0.212561 O\n0.842782 0.052956 0.287439 O\n0.342782 0.447044 0.712561 O\n0.657218 0.947044 0.787439 O\n0.212561 0.157218 0.552956 O\n0.287439 0.842782 0.052956 O\n0.712561 0.342782 0.447044 O\n0.787439 0.657218 0.947044 O\n0.552956 0.212561 0.157218 O\n0.052956 0.287439 0.842782 O\n0.447044 0.712561 0.342782 O\n0.947044 0.787439 0.657218 O\n0.842782 0.447044 0.787439 O\n0.157218 0.947044 0.712561 O\n0.657218 0.552956 0.287439 O\n0.342782 0.052956 0.212561 O\n0.787439 0.842782 0.447044 O\n0.712561 0.157218 0.947044 O\n0.287439 0.657218 0.552956 O\n0.212561 0.342782 0.052956 O\n0.447044 0.787439 0.842782 O\n0.947044 0.712561 0.157218 O\n0.552956 0.287439 0.657218 O\n0.052956 0.212561 0.342782 O\n0.500111 0.662217 0.999227 O\n0.499889 0.162217 0.500773 O\n0.999889 0.337783 0.499227 O\n0.000111 0.837783 0.000773 O\n0.999227 0.500111 0.662217 O\n0.500773 0.499889 0.162217 O\n0.499227 0.999889 0.337783 O\n0.000773 0.000111 0.837783 O\n0.662217 0.999227 0.500111 O\n0.162217 0.500773 0.499889 O\n0.337783 0.499227 0.999889 O\n0.837783 0.000773 0.000111 O\n0.499889 0.337783 0.000773 O\n0.500111 0.837783 0.499227 O\n0.000111 0.662217 0.500773 O\n0.999889 0.162217 0.999227 O\n0.000773 0.499889 0.337783 O\n0.499227 0.500111 0.837783 O\n0.500773 0.000111 0.662217 O\n0.999227 0.999889 0.162217 O\n0.337783 0.000773 0.499889 O\n0.837783 0.499227 0.500111 O\n0.662217 0.500773 0.000111 O\n0.162217 0.999227 0.999889 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Ti",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-Ti",
"density": 1.9613398191207163,
"density_atomic": 0.09624317933391273,
"volume": 1994.9465648247337,
"volume_molar": 6.257213032319277,
"formula_full": "Cs4 Ti4 H96 S8 O80",
"formula_reduced": "CsTiH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.89728645,
"energy_per_atom": -5.64009003359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1027.93728645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.8853778,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.241000Z",
"spacegroup": 205
},
{
"id": "mp-849663",
"created_at": "2022-09-04T14:39:35.269644Z",
"structure_string": "Cs4 Cr4 H96 S8 O80\n1.0\n12.474776 0.000000 0.000000\n0.000000 12.474776 0.000000\n0.000000 0.000000 12.474776\nCs Cr H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Cs\n0.000000 0.500000 0.000000 Cs\n0.500000 0.500000 0.500000 Cs\n0.500000 0.000000 0.000000 Cs\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.019560 0.292647 0.434052 H\n0.019560 0.207353 0.934052 H\n0.023795 0.703648 0.439427 H\n0.023795 0.796352 0.939427 H\n0.005971 0.231782 0.277443 H\n0.005971 0.268218 0.777443 H\n0.060573 0.976205 0.203648 H\n0.060573 0.523795 0.703648 H\n0.065948 0.519560 0.292647 H\n0.065948 0.980440 0.792647 H\n0.123474 0.222618 0.320119 H\n0.123474 0.277382 0.820119 H\n0.179881 0.623474 0.222618 H\n0.179881 0.876526 0.722618 H\n0.207353 0.565948 0.519560 H\n0.207353 0.934052 0.019560 H\n0.203648 0.060573 0.976205 H\n0.203648 0.439427 0.476205 H\n0.222557 0.505971 0.231782 H\n0.222557 0.994029 0.731782 H\n0.222618 0.179881 0.623474 H\n0.222618 0.320119 0.123474 H\n0.231782 0.277443 0.005971 H\n0.231782 0.222557 0.505971 H\n0.268218 0.722557 0.505971 H\n0.268218 0.777443 0.005971 H\n0.277382 0.820119 0.123474 H\n0.277382 0.679881 0.623474 H\n0.277443 0.005971 0.231782 H\n0.277443 0.494029 0.731782 H\n0.296352 0.560573 0.976205 H\n0.296352 0.939427 0.476205 H\n0.292647 0.065948 0.519560 H\n0.292647 0.434052 0.019560 H\n0.320119 0.123474 0.222618 H\n0.320119 0.376526 0.722618 H\n0.376526 0.722618 0.320119 H\n0.376526 0.777382 0.820119 H\n0.434052 0.019560 0.292647 H\n0.434052 0.480440 0.792647 H\n0.439427 0.476205 0.203648 H\n0.439427 0.023795 0.703648 H\n0.494029 0.731782 0.277443 H\n0.494029 0.768218 0.777443 H\n0.476205 0.203648 0.439427 H\n0.476205 0.296352 0.939427 H\n0.480440 0.792647 0.434052 H\n0.480440 0.707353 0.934052 H\n0.519560 0.207353 0.565948 H\n0.519560 0.292647 0.065948 H\n0.523795 0.703648 0.060573 H\n0.523795 0.796352 0.560573 H\n0.505971 0.231782 0.222557 H\n0.505971 0.268218 0.722557 H\n0.560573 0.976205 0.296352 H\n0.560573 0.523795 0.796352 H\n0.565948 0.519560 0.207353 H\n0.565948 0.980440 0.707353 H\n0.623474 0.222618 0.179881 H\n0.623474 0.277382 0.679881 H\n0.679881 0.623474 0.277382 H\n0.679881 0.876526 0.777382 H\n0.707353 0.565948 0.980440 H\n0.707353 0.934052 0.480440 H\n0.703648 0.060573 0.523795 H\n0.703648 0.439427 0.023795 H\n0.722557 0.994029 0.768218 H\n0.722557 0.505971 0.268218 H\n0.722618 0.179881 0.876526 H\n0.722618 0.320119 0.376526 H\n0.731782 0.222557 0.994029 H\n0.731782 0.277443 0.494029 H\n0.768218 0.722557 0.994029 H\n0.768218 0.777443 0.494029 H\n0.777382 0.679881 0.876526 H\n0.777382 0.820119 0.376526 H\n0.777443 0.005971 0.268218 H\n0.777443 0.494029 0.768218 H\n0.796352 0.939427 0.023795 H\n0.796352 0.560573 0.523795 H\n0.792647 0.065948 0.980440 H\n0.792647 0.434052 0.480440 H\n0.820119 0.123474 0.277382 H\n0.820119 0.376526 0.777382 H\n0.876526 0.722618 0.179881 H\n0.876526 0.777382 0.679881 H\n0.934052 0.019560 0.207353 H\n0.934052 0.480440 0.707353 H\n0.939427 0.023795 0.796352 H\n0.939427 0.476205 0.296352 H\n0.994029 0.731782 0.222557 H\n0.994029 0.768218 0.722557 H\n0.976205 0.203648 0.060573 H\n0.976205 0.296352 0.560573 H\n0.980440 0.707353 0.565948 H\n0.980440 0.792647 0.065948 H\n0.172892 0.672892 0.827108 S\n0.172892 0.827108 0.327108 S\n0.327108 0.327108 0.327108 S\n0.327108 0.172892 0.827108 S\n0.672892 0.672892 0.672892 S\n0.672892 0.827108 0.172892 S\n0.827108 0.172892 0.672892 S\n0.827108 0.327108 0.172892 S\n0.000741 0.840139 0.002281 O\n0.000741 0.659861 0.502281 O\n0.999259 0.340139 0.497719 O\n0.999259 0.159861 0.997719 O\n0.002281 0.000741 0.840139 O\n0.002281 0.499259 0.340139 O\n0.048064 0.212429 0.342167 O\n0.048064 0.287571 0.842167 O\n0.063296 0.779252 0.336453 O\n0.063296 0.720748 0.836453 O\n0.159861 0.997719 0.999259 O\n0.159861 0.502281 0.499259 O\n0.157833 0.951936 0.712429 O\n0.157833 0.548064 0.212429 O\n0.163547 0.563296 0.779252 O\n0.163547 0.936704 0.279252 O\n0.212429 0.157833 0.548064 O\n0.212429 0.342167 0.048064 O\n0.220748 0.836453 0.436704 O\n0.220748 0.663547 0.936704 O\n0.242124 0.757876 0.257876 O\n0.242124 0.742124 0.757876 O\n0.257876 0.242124 0.757876 O\n0.257876 0.257876 0.257876 O\n0.279252 0.163547 0.936704 O\n0.279252 0.336453 0.436704 O\n0.287571 0.657833 0.548064 O\n0.287571 0.842167 0.048064 O\n0.336453 0.436704 0.279252 O\n0.336453 0.063296 0.779252 O\n0.342167 0.048064 0.212429 O\n0.342167 0.451936 0.712429 O\n0.340139 0.002281 0.499259 O\n0.340139 0.497719 0.999259 O\n0.436704 0.279252 0.336453 O\n0.436704 0.220748 0.836453 O\n0.451936 0.712429 0.342167 O\n0.451936 0.787571 0.842167 O\n0.497719 0.999259 0.340139 O\n0.497719 0.500741 0.840139 O\n0.500741 0.840139 0.497719 O\n0.500741 0.659861 0.997719 O\n0.499259 0.159861 0.502281 O\n0.499259 0.340139 0.002281 O\n0.502281 0.499259 0.159861 O\n0.502281 0.000741 0.659861 O\n0.548064 0.212429 0.157833 O\n0.548064 0.287571 0.657833 O\n0.563296 0.779252 0.163547 O\n0.563296 0.720748 0.663547 O\n0.659861 0.997719 0.500741 O\n0.659861 0.502281 0.000741 O\n0.657833 0.548064 0.287571 O\n0.657833 0.951936 0.787571 O\n0.663547 0.936704 0.220748 O\n0.663547 0.563296 0.720748 O\n0.712429 0.157833 0.951936 O\n0.712429 0.342167 0.451936 O\n0.720748 0.663547 0.563296 O\n0.720748 0.836453 0.063296 O\n0.742124 0.742124 0.742124 O\n0.742124 0.757876 0.242124 O\n0.757876 0.242124 0.742124 O\n0.757876 0.257876 0.242124 O\n0.779252 0.163547 0.563296 O\n0.779252 0.336453 0.063296 O\n0.787571 0.657833 0.951936 O\n0.787571 0.842167 0.451936 O\n0.836453 0.063296 0.720748 O\n0.836453 0.436704 0.220748 O\n0.842167 0.048064 0.287571 O\n0.842167 0.451936 0.787571 O\n0.840139 0.002281 0.000741 O\n0.840139 0.497719 0.500741 O\n0.936704 0.220748 0.663547 O\n0.936704 0.279252 0.163547 O\n0.951936 0.712429 0.157833 O\n0.951936 0.787571 0.657833 O\n0.997719 0.999259 0.159861 O\n0.997719 0.500741 0.659861 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Cr",
"H",
"S",
"O"
],
"chemical_system": "Cr-Cs-H-O-S",
"density": 2.0296416481610446,
"density_atomic": 0.09890151868916425,
"volume": 1941.3250933328259,
"volume_molar": 6.089027590088758,
"formula_full": "Cs4 Cr4 H96 S8 O80",
"formula_reduced": "CsCrH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.45164374,
"energy_per_atom": -5.6377689778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.49564374,
"band_gap": 6.4559,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:29.729000Z",
"spacegroup": 205
}
]
}