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=-nsites&page=27",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nsites&page=25",
"results": [
{
"id": "mp-720464",
"created_at": "2022-09-04T14:39:26.441056Z",
"structure_string": "Cs4 Al4 H96 S8 O80\n1.0\n13.878856 0.000000 0.000000\n0.000000 13.878856 0.000000\n0.000000 0.000000 13.878856\nCs Al 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 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.332027 0.117955 0.235525 H\n0.667973 0.617955 0.264475 H\n0.167973 0.882045 0.735525 H\n0.832027 0.382045 0.764475 H\n0.235525 0.332027 0.117955 H\n0.264475 0.667973 0.617955 H\n0.735525 0.167973 0.882045 H\n0.764475 0.832027 0.382045 H\n0.117955 0.235525 0.332027 H\n0.617955 0.264475 0.667973 H\n0.882045 0.735525 0.167973 H\n0.382045 0.764475 0.832027 H\n0.667973 0.882045 0.764475 H\n0.332027 0.382045 0.735525 H\n0.832027 0.117955 0.264475 H\n0.167973 0.617955 0.235525 H\n0.764475 0.667973 0.882045 H\n0.735525 0.332027 0.382045 H\n0.264475 0.832027 0.117955 H\n0.235525 0.167973 0.617955 H\n0.882045 0.764475 0.667973 H\n0.382045 0.735525 0.332027 H\n0.117955 0.264475 0.832027 H\n0.617955 0.235525 0.167973 H\n0.509162 0.241479 0.194487 H\n0.490838 0.741479 0.305513 H\n0.990838 0.758521 0.694487 H\n0.009162 0.258521 0.805513 H\n0.194487 0.509162 0.241479 H\n0.305513 0.490838 0.741479 H\n0.694487 0.990838 0.758521 H\n0.805513 0.009162 0.258521 H\n0.241479 0.194487 0.509162 H\n0.741479 0.305513 0.490838 H\n0.758521 0.694487 0.990838 H\n0.258521 0.805513 0.009162 H\n0.490838 0.758521 0.805513 H\n0.509162 0.258521 0.694487 H\n0.009162 0.241479 0.305513 H\n0.990838 0.741479 0.194487 H\n0.805513 0.490838 0.758521 H\n0.694487 0.509162 0.258521 H\n0.305513 0.009162 0.241479 H\n0.194487 0.990838 0.741479 H\n0.758521 0.805513 0.490838 H\n0.258521 0.694487 0.509162 H\n0.241479 0.305513 0.009162 H\n0.741479 0.194487 0.990838 H\n0.159113 0.185368 0.066684 H\n0.840887 0.685368 0.433316 H\n0.340887 0.814632 0.566684 H\n0.659113 0.314632 0.933316 H\n0.066684 0.159113 0.185368 H\n0.433316 0.840887 0.685368 H\n0.566684 0.340887 0.814632 H\n0.933316 0.659113 0.314632 H\n0.185368 0.066684 0.159113 H\n0.685368 0.433316 0.840887 H\n0.814632 0.566684 0.340887 H\n0.314632 0.933316 0.659113 H\n0.840887 0.814632 0.933316 H\n0.159113 0.314632 0.566684 H\n0.659113 0.185368 0.433316 H\n0.340887 0.685368 0.066684 H\n0.933316 0.840887 0.814632 H\n0.566684 0.159113 0.314632 H\n0.433316 0.659113 0.185368 H\n0.066684 0.340887 0.685368 H\n0.814632 0.933316 0.840887 H\n0.314632 0.566684 0.159113 H\n0.185368 0.433316 0.659113 H\n0.685368 0.066684 0.340887 H\n0.152790 0.037566 0.190684 H\n0.847210 0.537566 0.309316 H\n0.347210 0.962434 0.690684 H\n0.652790 0.462434 0.809316 H\n0.190684 0.152790 0.037566 H\n0.309316 0.847210 0.537566 H\n0.690684 0.347210 0.962434 H\n0.809316 0.652790 0.462434 H\n0.037566 0.190684 0.152790 H\n0.537566 0.309316 0.847210 H\n0.962434 0.690684 0.347210 H\n0.462434 0.809316 0.652790 H\n0.847210 0.962434 0.809316 H\n0.152790 0.462434 0.690684 H\n0.652790 0.037566 0.309316 H\n0.347210 0.537566 0.190684 H\n0.809316 0.847210 0.962434 H\n0.690684 0.152790 0.462434 H\n0.309316 0.652790 0.037566 H\n0.190684 0.347210 0.537566 H\n0.962434 0.809316 0.847210 H\n0.462434 0.690684 0.152790 H\n0.037566 0.309316 0.652790 H\n0.537566 0.190684 0.347210 H\n0.176698 0.823302 0.323302 S\n0.823302 0.323302 0.176698 S\n0.323302 0.176698 0.823302 S\n0.676698 0.676698 0.676698 S\n0.823302 0.176698 0.676698 S\n0.176698 0.676698 0.823302 S\n0.676698 0.823302 0.176698 S\n0.323302 0.323302 0.323302 S\n0.237994 0.762006 0.262006 O\n0.762006 0.262006 0.237994 O\n0.262006 0.237994 0.762006 O\n0.737994 0.737994 0.737994 O\n0.762006 0.237994 0.737994 O\n0.237994 0.737994 0.762006 O\n0.737994 0.762006 0.237994 O\n0.262006 0.262006 0.262006 O\n0.072613 0.803788 0.307099 O\n0.927387 0.303788 0.192901 O\n0.427387 0.196212 0.807099 O\n0.572613 0.696212 0.692901 O\n0.307099 0.072613 0.803788 O\n0.192901 0.927387 0.303788 O\n0.807099 0.427387 0.196212 O\n0.692901 0.572613 0.696212 O\n0.803788 0.307099 0.072613 O\n0.303788 0.192901 0.927387 O\n0.196212 0.807099 0.427387 O\n0.696212 0.692901 0.572613 O\n0.927387 0.196212 0.692901 O\n0.072613 0.696212 0.807099 O\n0.572613 0.803788 0.192901 O\n0.427387 0.303788 0.307099 O\n0.692901 0.927387 0.196212 O\n0.807099 0.072613 0.696212 O\n0.192901 0.572613 0.803788 O\n0.307099 0.427387 0.303788 O\n0.196212 0.692901 0.927387 O\n0.696212 0.807099 0.072613 O\n0.803788 0.192901 0.572613 O\n0.303788 0.307099 0.427387 O\n0.218879 0.355792 0.053520 O\n0.781121 0.855792 0.446480 O\n0.281121 0.644208 0.553520 O\n0.718879 0.144208 0.946480 O\n0.053520 0.218879 0.355792 O\n0.446480 0.781121 0.855792 O\n0.553520 0.281121 0.644208 O\n0.946480 0.718879 0.144208 O\n0.355792 0.053520 0.218879 O\n0.855792 0.446480 0.781121 O\n0.644208 0.553520 0.281121 O\n0.144208 0.946480 0.718879 O\n0.781121 0.644208 0.946480 O\n0.218879 0.144208 0.553520 O\n0.718879 0.355792 0.446480 O\n0.281121 0.855792 0.053520 O\n0.946480 0.781121 0.644208 O\n0.553520 0.218879 0.144208 O\n0.446480 0.718879 0.355792 O\n0.053520 0.281121 0.855792 O\n0.644208 0.946480 0.781121 O\n0.144208 0.553520 0.218879 O\n0.355792 0.446480 0.718879 O\n0.855792 0.053520 0.281121 O\n0.502644 0.633935 0.991054 O\n0.497356 0.133935 0.508946 O\n-0.002644 0.366065 0.491054 O\n0.002644 0.866065 0.008946 O\n0.991054 0.502644 0.633935 O\n0.508946 0.497356 0.133935 O\n0.491054 -0.002644 0.366065 O\n0.008946 0.002644 0.866065 O\n0.633935 0.991054 0.502644 O\n0.133935 0.508946 0.497356 O\n0.366065 0.491054 -0.002644 O\n0.866065 0.008946 0.002644 O\n0.497356 0.366065 0.008946 O\n0.502644 0.866065 0.491054 O\n0.002644 0.633935 0.508946 O\n-0.002644 0.133935 0.991054 O\n0.008946 0.497356 0.366065 O\n0.491054 0.502644 0.866065 O\n0.508946 0.002644 0.633935 O\n0.991054 -0.002644 0.133935 O\n0.366065 0.008946 0.497356 O\n0.866065 0.491054 0.502644 O\n0.633935 0.508946 0.002644 O\n0.133935 0.991054 -0.002644 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Al",
"H",
"S",
"O"
],
"chemical_system": "Al-Cs-H-O-S",
"density": 1.411711355057336,
"density_atomic": 0.0718191431504374,
"volume": 2673.38193659347,
"volume_molar": 8.385147045524622,
"formula_full": "Cs4 Al4 H96 S8 O80",
"formula_reduced": "CsAlH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -919.2773506,
"energy_per_atom": -4.7879028677083335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -864.3173506,
"band_gap": 0.1069,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 47.9921656,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.981000Z",
"spacegroup": 205
},
{
"id": "mp-1202355",
"created_at": "2022-09-04T14:40:22.618896Z",
"structure_string": "Cs4 Cr4 H96 Se8 O80\n1.0\n12.711585 0.000001 0.000013\n0.000001 12.711566 0.000007\n0.000013 0.000007 12.711584\nCs Cr H Se O\n4 4 96 8 80\ndirect\n0.500002 0.500002 0.999994 Cs\n0.500004 0.999995 0.499995 Cs\n0.000001 0.499999 0.499997 Cs\n0.000003 0.999996 0.999996 Cs\n0.000163 0.000161 0.500403 Cr\n0.999658 0.499951 0.000491 Cr\n0.499962 0.000273 0.000187 Cr\n0.499613 0.499787 0.499928 Cr\n0.381285 0.333015 0.215553 H\n0.618725 0.833014 0.284433 H\n0.118723 0.666983 0.715554 H\n0.881286 0.166983 0.784433 H\n0.215564 0.381277 0.333008 H\n0.284443 0.618716 0.833011 H\n0.715563 0.118719 0.666979 H\n0.784442 0.881281 0.166977 H\n0.333019 0.215560 0.381272 H\n0.833019 0.284439 0.618712 H\n0.666987 0.715559 0.118711 H\n0.166988 0.784439 0.881273 H\n0.618724 0.666982 0.784432 H\n0.381283 0.166982 0.715552 H\n0.881282 0.333014 0.284433 H\n0.118723 0.833016 0.215555 H\n0.784442 0.618715 0.666975 H\n0.715564 0.381278 0.166979 H\n0.284443 0.881279 0.333009 H\n0.215564 0.118717 0.833009 H\n0.666989 0.784439 0.618713 H\n0.166987 0.715559 0.381274 H\n0.333019 0.284440 0.881272 H\n0.833019 0.215558 0.118712 H\n0.498352 0.296689 0.225060 H\n0.501656 0.796688 0.274925 H\n0.001656 0.703308 0.725063 H\n0.998354 0.203311 0.774922 H\n0.225073 0.498347 0.296682 H\n0.274932 0.501652 0.796688 H\n0.725070 0.001651 0.703300 H\n0.774934 0.998347 0.203303 H\n0.296691 0.225069 0.498342 H\n0.796694 0.274930 0.501645 H\n0.703313 0.725068 0.001644 H\n0.203314 0.774931 0.998341 H\n0.501657 0.703306 0.774927 H\n0.498350 0.203308 0.725063 H\n0.998352 0.296690 0.274926 H\n0.001657 0.796688 0.225059 H\n0.774938 0.501652 0.703302 H\n0.725071 0.498348 0.203306 H\n0.274936 0.998348 0.296684 H\n0.225073 0.001649 0.796683 H\n0.703315 0.774928 0.501643 H\n0.203315 0.725068 0.498341 H\n0.296693 0.274928 0.998341 H\n0.796694 0.225063 0.001645 H\n0.924034 0.807273 0.470217 H\n0.075979 0.307270 0.029772 H\n0.575978 0.192731 0.970216 H\n0.424038 0.692727 0.529768 H\n0.470230 0.924027 0.807266 H\n0.029776 0.075962 0.307265 H\n0.970224 0.575976 0.192729 H\n0.529779 0.424028 0.692724 H\n0.807274 0.470223 0.924014 H\n0.307271 0.029774 0.075966 H\n0.192741 0.970222 0.575967 H\n0.692731 0.529772 0.424028 H\n0.075979 0.192737 0.529768 H\n0.924032 0.692729 0.970217 H\n0.424039 0.807271 0.029770 H\n0.575980 0.307270 0.470215 H\n0.529782 0.075970 0.192727 H\n0.970228 0.924021 0.692726 H\n0.029778 0.424037 0.807270 H\n0.470226 0.575975 0.307261 H\n0.192737 0.529772 0.075960 H\n0.692732 0.970223 0.924021 H\n0.807279 0.029775 0.424023 H\n0.307272 0.470223 0.575969 H\n0.051842 0.793922 0.476684 H\n0.948163 0.293914 0.023308 H\n0.448158 0.206082 0.976678 H\n0.551847 0.706075 0.523305 H\n0.476692 0.051835 0.793914 H\n0.023318 0.948163 0.293922 H\n0.976691 0.448147 0.206084 H\n0.523316 0.551842 0.706070 H\n0.793918 0.476687 0.051835 H\n0.293923 0.023310 0.948150 H\n0.206084 0.976684 0.448146 H\n0.706078 0.523310 0.551830 H\n0.948156 0.206082 0.523308 H\n0.051846 0.706074 0.976681 H\n0.551842 0.793922 0.023305 H\n0.448162 0.293914 0.476680 H\n0.523319 0.948149 0.206074 H\n0.976690 0.051847 0.706081 H\n0.023313 0.551833 0.793922 H\n0.476694 0.448158 0.293910 H\n0.206078 0.523312 0.948150 H\n0.706085 0.976686 0.051834 H\n0.793922 0.023310 0.551829 H\n0.293919 0.476685 0.448147 H\n0.314702 0.685301 0.185296 Se\n0.685312 0.185298 0.314691 Se\n0.185301 0.314695 0.685301 Se\n0.814695 0.814695 0.814693 Se\n0.685306 0.314697 0.814684 Se\n0.314705 0.814692 0.685296 Se\n0.814691 0.685301 0.314697 Se\n0.185305 0.185302 0.185296 Se\n0.238294 0.761708 0.261701 O\n0.761713 0.261709 0.238283 O\n0.261714 0.238292 0.761700 O\n0.738296 0.738293 0.738287 O\n0.761712 0.238287 0.738281 O\n0.238297 0.738293 0.761700 O\n0.738297 0.761707 0.238284 O\n0.261715 0.261710 0.261703 O\n0.265425 0.563011 0.179427 O\n0.734583 0.063009 0.320565 O\n0.234588 0.436987 0.679413 O\n0.765421 0.936992 0.820563 O\n0.179432 0.265415 0.563002 O\n0.320578 0.734580 0.063009 O\n0.679435 0.234584 0.436984 O\n0.820572 0.765412 0.936984 O\n0.563013 0.179430 0.265406 O\n0.063017 0.320569 0.734568 O\n0.436994 0.679422 0.234578 O\n0.936997 0.820570 0.765413 O\n0.734588 0.436986 0.820568 O\n0.265422 0.936992 0.679417 O\n0.765417 0.563009 0.320568 O\n0.234587 0.063008 0.179422 O\n0.820567 0.734577 0.436982 O\n0.679429 0.265417 0.936985 O\n0.320575 0.765415 0.563001 O\n0.179432 0.234584 0.063003 O\n0.436991 0.820572 0.734576 O\n0.936994 0.679419 0.265409 O\n0.563012 0.320573 0.765411 O\n0.063018 0.179429 0.234572 O\n0.454229 0.359648 0.210136 O\n0.545782 0.859649 0.289852 O\n0.045784 0.640357 0.710133 O\n0.954230 0.140351 0.789850 O\n0.210144 0.454220 0.359642 O\n0.289862 0.545776 0.859644 O\n0.710145 0.045778 0.640345 O\n0.789862 0.954222 0.140349 O\n0.359649 0.210139 0.454216 O\n0.859654 0.289853 0.545770 O\n0.640357 0.710135 0.045770 O\n0.140353 0.789862 0.954215 O\n0.545782 0.640347 0.789851 O\n0.454224 0.140354 0.710130 O\n0.954226 0.359652 0.289851 O\n0.045783 0.859642 0.210129 O\n0.789864 0.545775 0.640348 O\n0.710146 0.454220 0.140345 O\n0.289864 0.954224 0.359645 O\n0.210145 0.045774 0.859643 O\n0.640360 0.789861 0.545769 O\n0.140359 0.710137 0.454217 O\n0.359653 0.289860 0.954214 O\n0.859653 0.210139 0.045771 O\n0.990447 0.842190 0.495375 O\n0.009559 0.342182 0.004625 O\n0.509566 0.157841 0.995372 O\n0.490429 0.657804 0.504611 O\n0.495389 0.990445 0.842183 O\n0.004630 0.009568 0.342205 O\n0.995378 0.509563 0.157852 O\n0.504621 0.490425 0.657809 O\n0.842156 0.495382 0.990442 O\n0.342180 0.004625 0.009567 O\n0.157839 0.995378 0.509570 O\n0.657800 0.504618 0.490429 O\n0.009576 0.157835 0.504616 O\n0.990426 0.657818 0.995376 O\n0.490441 0.842201 0.004616 O\n0.509556 0.342165 0.495371 O\n0.504628 0.009574 0.157827 O\n0.995383 0.990439 0.657846 O\n0.004615 0.490436 0.842211 O\n0.495379 0.509560 0.342167 O\n0.157807 0.504616 0.009574 O\n0.657826 0.995377 0.990438 O\n0.842200 0.004624 0.490441 O\n0.342161 0.495380 0.509555 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Cr",
"H",
"Se",
"O"
],
"chemical_system": "Cr-Cs-H-O-Se",
"density": 2.22160816217981,
"density_atomic": 0.09347657566227069,
"volume": 2053.9905173002144,
"volume_molar": 6.442406257753701,
"formula_full": "Cs4 Cr4 H96 Se8 O80",
"formula_reduced": "CsCrH24(SeO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1052.45523295,
"energy_per_atom": -5.481537671614583,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -989.49923295,
"band_gap": 3.957,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9999994,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.037000Z",
"spacegroup": 205
},
{
"id": "mp-720461",
"created_at": "2022-09-04T14:46:29.046271Z",
"structure_string": "P12 H88 C12 N36 O44\n1.0\n15.259783 0.000000 0.000000\n0.000000 10.836940 0.000000\n0.000000 1.595781 12.176913\nP H C N O\n12 88 12 36 44\ndirect\n0.455999 0.261174 0.860691 P\n0.044001 0.761174 0.360691 P\n0.544001 0.738826 0.139309 P\n0.955999 0.238826 0.639309 P\n0.385974 0.113639 0.698558 P\n0.114026 0.613639 0.198558 P\n0.614026 0.886361 0.301442 P\n0.885974 0.386361 0.801442 P\n0.369221 0.380870 0.661509 P\n0.130779 0.880870 0.161509 P\n0.630779 0.619130 0.338491 P\n0.869221 0.119130 0.838491 P\n0.292198 0.527511 0.174571 H\n0.207802 0.027511 0.674571 H\n0.707802 0.472489 0.825429 H\n0.792198 0.972489 0.325429 H\n0.378817 0.609144 0.156247 H\n0.121183 0.109144 0.656247 H\n0.621183 0.390856 0.843753 H\n0.878817 0.890856 0.343753 H\n0.313668 0.972727 0.175987 H\n0.186332 0.472727 0.675987 H\n0.686332 0.027273 0.824013 H\n0.813668 0.527273 0.324013 H\n0.402003 0.908914 0.147460 H\n0.097997 0.408914 0.647460 H\n0.597997 0.091086 0.852540 H\n0.902003 0.591086 0.352540 H\n0.115614 0.302053 0.480061 H\n0.384386 0.802053 0.980061 H\n0.884386 0.697947 0.519939 H\n0.615614 0.197947 0.019939 H\n0.157458 0.398670 0.365020 H\n0.342542 0.898670 0.865020 H\n0.842542 0.601330 0.634980 H\n0.657458 0.101330 0.134980 H\n0.355375 0.526033 0.858112 H\n0.144625 0.026033 0.358112 H\n0.644625 0.473967 0.141888 H\n0.855375 0.973967 0.641888 H\n0.367195 0.578292 0.985702 H\n0.132805 0.078292 0.485702 H\n0.632805 0.421708 0.014298 H\n0.867195 0.921708 0.514298 H\n0.318266 0.817669 0.705980 H\n0.181734 0.317669 0.205980 H\n0.681734 0.182331 0.294020 H\n0.818266 0.682331 0.794020 H\n0.311122 0.653350 0.707895 H\n0.188878 0.153350 0.207895 H\n0.688878 0.346650 0.292105 H\n0.811122 0.846650 0.792105 H\n0.418151 0.363071 0.415889 H\n0.081849 0.863071 0.915889 H\n0.581849 0.636929 0.584111 H\n0.918151 0.136929 0.084111 H\n0.098778 0.924235 0.777179 H\n0.401222 0.424235 0.277179 H\n0.901222 0.075765 0.222821 H\n0.598778 0.575765 0.722821 H\n0.447104 0.144087 0.457356 H\n0.052896 0.644087 0.957356 H\n0.552896 0.855913 0.542644 H\n0.947104 0.355913 0.042644 H\n0.467398 0.059229 0.350311 H\n0.032602 0.559229 0.850311 H\n0.532602 0.940771 0.649689 H\n0.967398 0.440771 0.149689 H\n0.421556 0.303875 0.136820 H\n0.078444 0.803875 0.636820 H\n0.578444 0.696125 0.863180 H\n0.921556 0.196125 0.363180 H\n0.077850 0.643027 0.669613 H\n0.422150 0.143027 0.169613 H\n0.922150 0.356973 0.330387 H\n0.577850 0.856973 0.830387 H\n0.461779 0.741455 0.420098 H\n0.038221 0.241455 0.920098 H\n0.538221 0.258545 0.579902 H\n0.961779 0.758545 0.079902 H\n0.425398 0.593446 0.479351 H\n0.074602 0.093446 0.979351 H\n0.574602 0.406554 0.520649 H\n0.925398 0.906554 0.020649 H\n0.247301 0.870050 0.398531 H\n0.252699 0.370050 0.898531 H\n0.752699 0.129950 0.601469 H\n0.747301 0.629950 0.101469 H\n0.357094 0.897348 0.367313 H\n0.142906 0.397348 0.867313 H\n0.642906 0.102652 0.632687 H\n0.857094 0.602652 0.132687 H\n0.299692 0.182952 0.982911 H\n0.200308 0.682952 0.482911 H\n0.700308 0.817048 0.017089 H\n0.799692 0.317048 0.517089 H\n0.224473 0.062166 0.023958 H\n0.275527 0.562166 0.523958 H\n0.775527 0.937834 0.976042 H\n0.724473 0.437834 0.476042 H\n0.156201 0.213611 0.352747 C\n0.343799 0.713611 0.852747 C\n0.843799 0.786389 0.647253 C\n0.656201 0.286389 0.147253 C\n0.431708 0.240301 0.301345 C\n0.068292 0.740301 0.801345 C\n0.568292 0.759699 0.698655 C\n0.931708 0.259699 0.198655 C\n0.329209 0.725385 0.449225 C\n0.170791 0.225385 0.949225 C\n0.670791 0.274615 0.550775 C\n0.829209 0.774615 0.050775 C\n0.149373 0.312175 0.407532 N\n0.350627 0.812175 0.907532 N\n0.850627 0.687825 0.592468 N\n0.649373 0.187825 0.092468 N\n0.140221 0.098641 0.402610 N\n0.359779 0.598641 0.902610 N\n0.859779 0.901359 0.597390 N\n0.640221 0.401359 0.097390 N\n0.319312 0.729739 0.746990 N\n0.180688 0.229739 0.246990 N\n0.680688 0.270261 0.253010 N\n0.819312 0.770261 0.753010 N\n0.420636 0.351515 0.334350 N\n0.079364 0.851515 0.834350 N\n0.579364 0.648485 0.665650 N\n0.920636 0.148485 0.165650 N\n0.057712 0.638047 0.875114 N\n0.442288 0.138047 0.375114 N\n0.942288 0.361953 0.124886 N\n0.557712 0.861953 0.624886 N\n0.066214 0.729121 0.693575 N\n0.433786 0.229121 0.193575 N\n0.933786 0.270879 0.306425 N\n0.566214 0.770879 0.806425 N\n0.088232 0.184332 0.950966 N\n0.411768 0.684332 0.450966 N\n0.911768 0.815668 0.049034 N\n0.588232 0.315668 0.549034 N\n0.311206 0.844991 0.411862 N\n0.188794 0.344991 0.911862 N\n0.688794 0.155009 0.588138 N\n0.811206 0.655009 0.088138 N\n0.236538 0.150283 0.988028 N\n0.263462 0.650283 0.488028 N\n0.763462 0.849717 0.011972 N\n0.736538 0.349717 0.511972 N\n0.552171 0.245681 0.886718 O\n0.947829 0.745681 0.386718 O\n0.447829 0.754319 0.113282 O\n0.052171 0.254319 0.613282 O\n0.392873 0.298817 0.943653 O\n0.107127 0.798817 0.443653 O\n0.607127 0.701183 0.056347 O\n0.892873 0.201183 0.556347 O\n0.420686 0.131982 0.820951 O\n0.079314 0.631982 0.320951 O\n0.579314 0.868018 0.179049 O\n0.920686 0.368018 0.679049 O\n0.328830 0.240961 0.667060 O\n0.171170 0.740961 0.167060 O\n0.671170 0.759039 0.332940 O\n0.828830 0.259039 0.832940 O\n0.463004 0.112968 0.622120 O\n0.036996 0.612968 0.122120 O\n0.536996 0.887032 0.377880 O\n0.963004 0.387032 0.877880 O\n0.322573 0.007142 0.712630 O\n0.177427 0.507142 0.212630 O\n0.677427 0.992858 0.287370 O\n0.822573 0.492858 0.787370 O\n0.450975 0.357887 0.746897 O\n0.049025 0.857887 0.246897 O\n0.549025 0.642113 0.253103 O\n0.950975 0.142113 0.753103 O\n0.198172 0.961833 0.207111 O\n0.301828 0.461833 0.707111 O\n0.801828 0.038167 0.792889 O\n0.698172 0.538167 0.292889 O\n0.094132 0.922241 0.049652 O\n0.405868 0.422241 0.549652 O\n0.905868 0.077759 0.950348 O\n0.594132 0.577759 0.450348 O\n0.355427 0.524453 0.156423 O\n0.144573 0.024453 0.656423 O\n0.644573 0.475547 0.843577 O\n0.855427 0.975547 0.343577 O\n0.376833 0.988348 0.163049 O\n0.123167 0.488348 0.663049 O\n0.623167 0.011652 0.836951 O\n0.876833 0.511652 0.336951 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P",
"density": 1.4948213305275393,
"density_atomic": 0.09534743160798646,
"volume": 2013.6882217173195,
"volume_molar": 6.3159968322582225,
"formula_full": "P12 H88 C12 N36 O44",
"formula_reduced": "P3H22C3N9O11",
"formula_anonymous": "A3B3C9D11E22",
"energy": -1204.71039276,
"energy_per_atom": -6.274533295625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1161.48639276,
"band_gap": 5.0764,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0090354,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.423000Z",
"spacegroup": 14
},
{
"id": "mp-1247806",
"created_at": "2022-09-04T14:42:26.262776Z",
"structure_string": "V16 H96 C16 N16 O48\n1.0\n12.261198 0.000000 0.000000\n0.000000 19.133005 0.000000\n0.000000 0.000000 8.661525\nV H C N O\n16 96 16 16 48\ndirect\n0.782267 0.053217 0.004924 V\n0.217733 0.946783 0.504924 V\n0.717733 0.553217 0.504924 V\n0.282267 0.446783 0.004924 V\n0.739480 0.226145 0.903694 V\n0.260520 0.773855 0.403694 V\n0.760520 0.726145 0.403694 V\n0.239480 0.273855 0.903694 V\n0.779094 0.226253 0.500109 V\n0.220906 0.773747 0.000109 V\n0.720906 0.726253 0.000109 V\n0.279094 0.273747 0.500109 V\n0.752245 0.055450 0.417082 V\n0.247755 0.944550 0.917082 V\n0.747755 0.555450 0.917082 V\n0.252245 0.444550 0.417082 V\n0.657730 0.957400 0.793215 H\n0.342270 0.042600 0.293215 H\n0.842270 0.457400 0.293215 H\n0.157730 0.542600 0.793215 H\n0.708507 0.923895 0.629177 H\n0.291493 0.076105 0.129177 H\n0.791493 0.423895 0.129177 H\n0.208507 0.576105 0.629177 H\n0.671165 0.868858 0.773995 H\n0.328835 0.131142 0.273995 H\n0.828835 0.368858 0.273995 H\n0.171165 0.631142 0.773995 H\n0.526705 0.467522 0.594521 H\n0.473295 0.532478 0.094521 H\n0.973295 0.967522 0.094521 H\n0.026705 0.032478 0.594521 H\n0.452167 0.459472 0.762846 H\n0.547833 0.540528 0.262846 H\n0.047833 0.959472 0.262846 H\n0.952167 0.040528 0.762846 H\n0.425245 0.409271 0.606505 H\n0.574755 0.590729 0.106505 H\n0.074755 0.909271 0.106505 H\n0.925245 0.090729 0.606505 H\n0.421330 0.297172 0.114761 H\n0.578670 0.702828 0.614761 H\n0.078670 0.797172 0.614761 H\n0.921330 0.202828 0.114761 H\n0.486724 0.256410 0.257175 H\n0.513276 0.743590 0.757175 H\n0.013276 0.756410 0.757175 H\n0.986724 0.243590 0.257175 H\n0.543270 0.261787 0.075258 H\n0.456730 0.738213 0.575258 H\n0.956730 0.761787 0.575258 H\n0.043270 0.238213 0.075258 H\n0.541860 0.815688 0.073779 H\n0.458140 0.184312 0.573779 H\n0.958140 0.315688 0.573779 H\n0.041860 0.684312 0.073779 H\n0.463668 0.822115 0.237441 H\n0.536332 0.177885 0.737441 H\n0.036332 0.322115 0.737441 H\n0.963668 0.677885 0.237441 H\n0.444494 0.877733 0.083625 H\n0.555506 0.122267 0.583625 H\n0.055506 0.377733 0.583625 H\n0.944494 0.622267 0.083625 H\n0.517910 0.955976 0.590638 H\n0.482090 0.044024 0.090638 H\n0.982090 0.455976 0.090638 H\n0.017910 0.544024 0.590638 H\n0.536294 0.863553 0.572761 H\n0.463706 0.136447 0.072761 H\n0.963706 0.363553 0.072761 H\n0.036294 0.636447 0.572761 H\n0.482341 0.900073 0.748294 H\n0.517659 0.099927 0.248294 H\n0.017659 0.400073 0.248294 H\n0.982341 0.599927 0.748294 H\n0.628141 0.403722 0.794964 H\n0.371859 0.596278 0.294964 H\n0.871859 0.903722 0.294964 H\n0.128141 0.096278 0.794964 H\n0.599755 0.350792 0.627748 H\n0.400245 0.649208 0.127748 H\n0.900245 0.850792 0.127748 H\n0.099755 0.149208 0.627748 H\n0.519508 0.341229 0.798691 H\n0.480492 0.658771 0.298691 H\n0.980492 0.841229 0.298691 H\n0.019508 0.158771 0.798691 H\n0.497539 0.381171 0.291651 H\n0.502461 0.618829 0.791651 H\n0.002461 0.881171 0.791651 H\n0.997539 0.118829 0.291651 H\n0.561649 0.387902 0.105059 H\n0.438351 0.612098 0.605059 H\n0.938351 0.887902 0.605059 H\n0.061649 0.112098 0.105059 H\n0.628859 0.342492 0.259697 H\n0.371141 0.657508 0.759697 H\n0.871141 0.842492 0.759697 H\n0.128859 0.157508 0.259697 H\n0.647062 0.871763 0.273109 H\n0.352938 0.128237 0.773109 H\n0.852938 0.371763 0.773109 H\n0.147062 0.628237 0.273109 H\n0.616096 0.931204 0.118687 H\n0.383904 0.068796 0.618687 H\n0.883904 0.431204 0.618687 H\n0.116096 0.568796 0.118687 H\n0.539466 0.934872 0.294745 H\n0.460534 0.065128 0.794745 H\n0.960534 0.434872 0.794745 H\n0.039466 0.565128 0.294745 H\n0.539149 0.907998 0.652197 C\n0.460851 0.092002 0.152197 C\n0.960851 0.407998 0.152197 C\n0.039149 0.592002 0.652197 C\n0.564307 0.378402 0.726614 C\n0.435693 0.621598 0.226614 C\n0.935693 0.878402 0.226614 C\n0.064307 0.121598 0.726614 C\n0.550211 0.355105 0.207351 C\n0.449789 0.644895 0.707351 C\n0.949789 0.855105 0.707351 C\n0.050211 0.144895 0.207351 C\n0.582101 0.900454 0.213870 C\n0.417899 0.099546 0.713870 C\n0.917899 0.400454 0.713870 C\n0.082101 0.599546 0.213870 C\n0.651670 0.914513 0.715515 N\n0.348330 0.085487 0.215515 N\n0.848330 0.414513 0.215515 N\n0.151670 0.585487 0.715515 N\n0.487190 0.432480 0.669948 N\n0.512810 0.567520 0.169948 N\n0.012810 0.932480 0.169948 N\n0.987190 0.067520 0.669948 N\n0.497510 0.288194 0.161504 N\n0.502490 0.711806 0.661504 N\n0.002490 0.788194 0.661504 N\n0.997510 0.211806 0.161504 N\n0.502423 0.849804 0.149389 N\n0.497577 0.150196 0.649389 N\n0.997577 0.349804 0.649389 N\n0.002423 0.650196 0.149389 N\n0.671788 0.023222 0.912426 O\n0.328212 0.976778 0.412426 O\n0.828212 0.523222 0.412426 O\n0.171788 0.476778 0.912426 O\n0.786521 0.289492 0.015348 O\n0.213479 0.710508 0.515348 O\n0.713479 0.789492 0.515348 O\n0.286521 0.210508 0.015348 O\n0.805827 0.145579 0.967369 O\n0.194173 0.854421 0.467369 O\n0.694173 0.645579 0.467369 O\n0.305827 0.354421 0.967369 O\n0.761743 0.043994 0.208966 O\n0.238257 0.956006 0.708966 O\n0.738257 0.543994 0.708966 O\n0.261743 0.456006 0.208966 O\n0.895437 0.009190 0.947626 O\n0.104563 0.990810 0.447626 O\n0.604563 0.509190 0.447626 O\n0.395437 0.490810 0.947626 O\n0.601107 0.221476 0.916929 O\n0.398893 0.778524 0.416929 O\n0.898893 0.721476 0.416929 O\n0.101107 0.278524 0.916929 O\n0.784583 0.240868 0.706785 O\n0.215417 0.759132 0.206785 O\n0.715417 0.740868 0.206785 O\n0.284583 0.259132 0.706785 O\n0.864513 0.284570 0.414474 O\n0.135487 0.715430 0.914474 O\n0.635487 0.784570 0.914474 O\n0.364513 0.215430 0.414474 O\n0.652641 0.236742 0.436774 O\n0.347359 0.763258 0.936774 O\n0.847359 0.736742 0.936774 O\n0.152641 0.263258 0.436774 O\n0.827558 0.135545 0.469333 O\n0.172442 0.864455 0.969333 O\n0.672442 0.635545 0.969333 O\n0.327558 0.364455 0.469333 O\n0.812809 0.987708 0.503467 O\n0.187191 0.012292 0.003467 O\n0.687191 0.487708 0.003467 O\n0.312809 0.512292 0.503467 O\n0.622878 0.061361 0.477983 O\n0.377122 0.938639 0.977983 O\n0.877122 0.561361 0.977983 O\n0.122878 0.438639 0.477983 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"V",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-V",
"density": 1.7129537445435332,
"density_atomic": 0.0944910717145817,
"volume": 2031.9380076453392,
"volume_molar": 6.37323786335114,
"formula_full": "V16 H96 C16 N16 O48",
"formula_reduced": "VH6CNO3",
"formula_anonymous": "ABCD3E6",
"energy": -1187.61600665,
"energy_per_atom": -6.1855000346354165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1121.66400665,
"band_gap": 2.9104,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1919509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.386000Z",
"spacegroup": 33
},
{
"id": "mp-653248",
"created_at": "2022-09-04T14:48:01.027812Z",
"structure_string": "Cr24 B56 Cl8 O104\n1.0\n12.298749 0.000000 0.000000\n0.000000 12.298749 0.000000\n0.000000 0.000000 12.319934\nCr B Cl O\n24 56 8 104\ndirect\n0.756560 0.997708 0.255586 Cr\n0.500000 0.000000 0.974483 Cr\n0.243827 0.004405 0.756546 Cr\n0.997708 0.243440 0.744414 Cr\n0.256560 0.502292 0.244414 Cr\n0.502292 0.743440 0.755586 Cr\n0.497708 0.256560 0.755586 Cr\n0.000000 0.500000 0.525517 Cr\n0.756173 0.995595 0.756546 Cr\n0.000000 0.000000 0.500000 Cr\n0.743827 0.495595 0.743454 Cr\n0.002292 0.756560 0.744414 Cr\n0.004405 0.756173 0.243454 Cr\n0.495595 0.256173 0.256546 Cr\n0.743440 0.497708 0.244414 Cr\n0.256173 0.504405 0.743454 Cr\n0.995595 0.243827 0.243454 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.243440 0.002292 0.255586 Cr\n0.000000 0.500000 0.025517 Cr\n0.500000 0.000000 0.474483 Cr\n0.504405 0.743827 0.256546 Cr\n0.500000 0.500000 0.000000 Cr\n0.747964 0.248301 0.248706 B\n0.651528 0.150721 0.597774 B\n0.171561 0.824682 0.921040 B\n0.752036 0.748301 0.251294 B\n0.173956 0.672602 0.073164 B\n0.174678 0.171688 0.578985 B\n0.748301 0.247964 0.748706 B\n0.999502 0.748006 0.999398 B\n0.175318 0.171561 0.078960 B\n0.826044 0.327398 0.073164 B\n0.252036 0.751699 0.248706 B\n0.151528 0.349279 0.902226 B\n0.348472 0.849279 0.597774 B\n0.675318 0.328439 0.421040 B\n0.247964 0.251699 0.251294 B\n0.499281 0.748248 0.003960 B\n0.251752 0.499281 0.996040 B\n0.248301 0.252036 0.751294 B\n0.324682 0.671561 0.421040 B\n0.328312 0.325322 0.078985 B\n0.827398 0.326044 0.573164 B\n0.849279 0.651528 0.402226 B\n0.748006 0.000498 0.000602 B\n0.000719 0.248248 0.496040 B\n0.150721 0.348472 0.402226 B\n0.671561 0.675318 0.578960 B\n0.326044 0.172602 0.426836 B\n0.251994 0.999502 0.000602 B\n0.848472 0.650721 0.902226 B\n0.000498 0.251994 0.999398 B\n0.748248 0.500719 0.996040 B\n0.251699 0.752036 0.748706 B\n0.751994 0.500498 0.499398 B\n0.828312 0.174678 0.421015 B\n0.751699 0.747964 0.751294 B\n0.674678 0.328312 0.921015 B\n0.671688 0.674678 0.078985 B\n0.500498 0.248006 0.500602 B\n0.828439 0.175318 0.921040 B\n0.172602 0.673956 0.573164 B\n0.999281 0.751752 0.496040 B\n0.673956 0.827398 0.426836 B\n0.248006 0.499502 0.499398 B\n0.499502 0.751994 0.500602 B\n0.672602 0.826044 0.926836 B\n0.327398 0.173956 0.926836 B\n0.500719 0.251752 0.003960 B\n0.650721 0.151528 0.097774 B\n0.824682 0.828439 0.078960 B\n0.248248 0.999281 0.503960 B\n0.171688 0.825322 0.421015 B\n0.325322 0.671688 0.921015 B\n0.825322 0.828312 0.578985 B\n0.751752 0.000719 0.503960 B\n0.328439 0.324682 0.578960 B\n0.349279 0.848472 0.097774 B\n0.000000 0.500000 0.743758 Cl\n0.000000 0.500000 0.243758 Cl\n0.500000 0.000000 0.756242 Cl\n0.000000 0.000000 0.752105 Cl\n0.500000 0.500000 0.252105 Cl\n0.500000 0.500000 0.747895 Cl\n0.500000 0.000000 0.256242 Cl\n0.000000 0.000000 0.247895 Cl\n0.773345 0.933194 0.600072 O\n0.846950 0.432344 0.523375 O\n0.926778 0.768969 0.091647 O\n0.226655 0.066806 0.600072 O\n0.650978 0.067098 0.523166 O\n0.845553 0.226567 0.814790 O\n0.273345 0.566806 0.899928 O\n0.426778 0.731031 0.408353 O\n0.150978 0.432902 0.976834 O\n0.741381 0.758526 0.010181 O\n0.932902 0.650978 0.476834 O\n0.269621 0.345443 0.179820 O\n0.431016 0.343187 0.521732 O\n0.731031 0.573222 0.591647 O\n0.758619 0.258526 0.489819 O\n0.732007 0.929650 0.409212 O\n0.153050 0.567656 0.523375 O\n0.345553 0.273433 0.685210 O\n0.845443 0.769621 0.679820 O\n0.073660 0.155789 0.517875 O\n0.230379 0.845443 0.320180 O\n0.660160 0.766679 0.325285 O\n0.839840 0.266679 0.174715 O\n0.267993 0.070350 0.409212 O\n0.654447 0.726567 0.685210 O\n0.741474 0.758619 0.510181 O\n0.843187 0.931016 0.021732 O\n0.773433 0.845553 0.185210 O\n0.767993 0.429650 0.090788 O\n0.647501 0.224798 0.183564 O\n0.345443 0.730379 0.820180 O\n0.655789 0.573660 0.017875 O\n0.656813 0.431016 0.478268 O\n0.231031 0.926778 0.908353 O\n0.432344 0.153050 0.476625 O\n0.241474 0.741381 0.989819 O\n0.224798 0.352499 0.816436 O\n0.758526 0.258619 0.989819 O\n0.654557 0.269621 0.820180 O\n0.566328 0.225146 0.600961 O\n0.155789 0.926340 0.482125 O\n0.768969 0.073222 0.908353 O\n0.346950 0.067656 0.976625 O\n0.258619 0.241474 0.010181 O\n0.926340 0.844211 0.517875 O\n0.849022 0.567098 0.976834 O\n0.933194 0.226655 0.399928 O\n0.160160 0.733321 0.174715 O\n0.067098 0.349022 0.476834 O\n0.433194 0.273345 0.100072 O\n0.343187 0.568984 0.478268 O\n0.233321 0.660160 0.674715 O\n0.932344 0.346950 0.023375 O\n0.733321 0.839840 0.825285 O\n0.573660 0.344211 0.982125 O\n0.568984 0.656813 0.521732 O\n0.067656 0.653050 0.023375 O\n0.352499 0.775202 0.183564 O\n0.725146 0.066328 0.100961 O\n0.147501 0.275202 0.316436 O\n0.766679 0.339840 0.674715 O\n0.730379 0.654557 0.179820 O\n0.274854 0.933672 0.100961 O\n0.929650 0.267993 0.590788 O\n0.241381 0.741474 0.489819 O\n0.154447 0.773433 0.814790 O\n0.566806 0.726655 0.100072 O\n0.226567 0.154447 0.185210 O\n0.344211 0.426340 0.017875 O\n0.852499 0.724798 0.316436 O\n0.273433 0.654447 0.314790 O\n0.653050 0.932344 0.976625 O\n0.232007 0.570350 0.090788 O\n0.275202 0.852499 0.683564 O\n0.724798 0.147501 0.683564 O\n0.070350 0.732007 0.590788 O\n0.573222 0.268969 0.408353 O\n0.433672 0.774854 0.600961 O\n0.156813 0.068984 0.021732 O\n0.266679 0.160160 0.825285 O\n0.933672 0.725146 0.899039 O\n0.432902 0.849022 0.023166 O\n0.339840 0.233321 0.325285 O\n0.154557 0.230379 0.679820 O\n0.567098 0.150978 0.023166 O\n0.066328 0.274854 0.899039 O\n0.775202 0.647501 0.816436 O\n0.066806 0.773345 0.399928 O\n0.570350 0.767993 0.909212 O\n0.225146 0.433672 0.399039 O\n0.567656 0.846950 0.476625 O\n0.258526 0.241381 0.510181 O\n0.726567 0.345553 0.314790 O\n0.931016 0.156813 0.978268 O\n0.426340 0.655789 0.982125 O\n0.268969 0.426778 0.591647 O\n0.726655 0.433194 0.899928 O\n0.349022 0.932902 0.523166 O\n0.769621 0.154557 0.320180 O\n0.844211 0.073660 0.482125 O\n0.774854 0.566328 0.399039 O\n0.068984 0.843187 0.978268 O\n0.073222 0.231031 0.091647 O\n0.429650 0.232007 0.909212 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Cr",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Cr-O",
"density": 3.3869084311370603,
"density_atomic": 0.10303172497641733,
"volume": 1863.503693099833,
"volume_molar": 5.844938305534914,
"formula_full": "Cr24 B56 Cl8 O104",
"formula_reduced": "Cr3B7ClO13",
"formula_anonymous": "AB3C7D13",
"energy": -1640.53957653,
"energy_per_atom": -8.54447696109375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1516.20357653,
"band_gap": 2.7718,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 96.0012391,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.653000Z",
"spacegroup": 114
},
{
"id": "mp-1214997",
"created_at": "2022-09-04T14:46:14.958893Z",
"structure_string": "C72 N84 Cl36\n1.0\n-10.538263 -6.957503 5.685066\n10.538263 -6.957503 -5.685066\n10.418823 6.957503 15.374898\nC N Cl\n72 84 36\ndirect\n0.386475 0.097996 0.619204 C\n0.613525 0.902004 0.380796 C\n0.978792 0.767271 0.880796 C\n0.021208 0.232729 0.119204 C\n0.591424 0.460941 0.136539 C\n0.408576 0.539059 0.863461 C\n0.824402 0.454885 0.363461 C\n0.175598 0.545115 0.636539 C\n0.699453 0.179670 0.024175 C\n0.300547 0.820330 0.975825 C\n0.655495 0.675278 0.475825 C\n0.344505 0.324722 0.524175 C\n0.918820 0.846830 0.371494 C\n0.081180 0.153170 0.628506 C\n0.975336 0.547326 0.128506 C\n0.024664 0.452674 0.871494 C\n0.913763 0.215833 0.423589 C\n0.086237 0.784167 0.576411 C\n0.292244 0.490174 0.076411 C\n0.707756 0.509826 0.923589 C\n0.844914 0.188723 0.128202 C\n0.155086 0.811277 0.871798 C\n0.560521 0.716711 0.371798 C\n0.439479 0.283289 0.628202 C\n0.290976 0.128392 0.520391 C\n0.709024 0.871608 0.479609 C\n0.108001 0.770585 0.979609 C\n0.891999 0.229415 0.020391 C\n0.581811 0.817882 0.071776 C\n0.418189 0.182118 0.928224 C\n0.246107 0.510035 0.428224 C\n0.753893 0.489965 0.571776 C\n0.357253 0.132094 0.021865 C\n0.642747 0.867906 0.978135 C\n0.610229 0.335389 0.478135 C\n0.389771 0.664611 0.521865 C\n0.884401 0.818057 0.115215 C\n0.115599 0.181943 0.884785 C\n0.202842 0.769186 0.384785 C\n0.797158 0.230814 0.615215 C\n0.143109 0.766336 0.481144 C\n0.856891 0.233664 0.518856 C\n0.785192 0.661965 0.018856 C\n0.214808 0.338035 0.981144 C\n0.443670 0.283782 0.131767 C\n0.556330 0.716218 0.868233 C\n0.652015 0.311903 0.368233 C\n0.347985 0.688097 0.631767 C\n0.998882 0.818612 0.476645 C\n0.001118 0.181388 0.523355 C\n0.841966 0.522236 0.023355 C\n0.158034 0.477764 0.976645 C\n0.666419 0.151122 0.128844 C\n0.333581 0.848878 0.871156 C\n0.522278 0.537575 0.371156 C\n0.477722 0.462425 0.628844 C\n0.212792 0.176291 0.424472 C\n0.787208 0.823709 0.575528 C\n0.251819 0.788321 0.075528 C\n0.748181 0.211679 0.924472 C\n0.507422 0.327925 0.029454 C\n0.492578 0.672075 0.970546 C\n0.798470 0.477968 0.470546 C\n0.201530 0.522032 0.529454 C\n0.296153 0.100279 0.117760 C\n0.703847 0.899721 0.882240 C\n0.482519 0.178393 0.382240 C\n0.517481 0.821607 0.617760 C\n0.062285 0.811578 0.373800 C\n0.937715 0.188422 0.626200 C\n0.937778 0.688485 0.126200 C\n0.062222 0.311515 0.873800 C\n0.525057 0.392750 0.170288 N\n0.474943 0.607250 0.829712 N\n0.722462 0.354769 0.329712 N\n0.277538 0.645231 0.670288 N\n0.305082 0.053076 0.552876 N\n0.694918 0.946924 0.447124 N\n0.000200 0.752206 0.947124 N\n0.999800 0.247794 0.052876 N\n0.988394 0.185434 0.455089 N\n0.011606 0.814566 0.544911 N\n0.230345 0.533305 0.044911 N\n0.769655 0.466695 0.955089 N\n0.505627 0.705852 0.039273 N\n0.494373 0.294148 0.960727 N\n0.166579 0.466354 0.460727 N\n0.833421 0.533646 0.539273 N\n0.435826 0.247934 0.061043 N\n0.564174 0.752066 0.938957 N\n0.686891 0.374783 0.438957 N\n0.313109 0.625217 0.561043 N\n0.951577 0.204443 0.158802 N\n0.048423 0.795557 0.841198 N\n0.545641 0.792774 0.341198 N\n0.454359 0.207226 0.658802 N\n0.798736 0.760196 0.050487 N\n0.201264 0.239804 0.949513 N\n0.209709 0.748249 0.449513 N\n0.790291 0.251751 0.550487 N\n0.812163 0.198896 0.057632 N\n0.187837 0.801104 0.942368 N\n0.641264 0.754532 0.442368 N\n0.358736 0.245468 0.557632 N\n0.770017 0.164704 0.164189 N\n0.229983 0.835296 0.835811 N\n0.500514 0.605828 0.335811 N\n0.499486 0.394172 0.664189 N\n0.333300 0.816732 0.044375 N\n0.666700 0.183268 0.955625 N\n0.272357 0.288924 0.455625 N\n0.727643 0.711076 0.544375 N\n0.214137 0.093385 0.453295 N\n0.785863 0.906615 0.546705 N\n0.140090 0.760843 0.046705 N\n0.859910 0.239157 0.953295 N\n0.287165 0.056550 0.051910 N\n0.712835 0.943450 0.948090 N\n0.504640 0.235255 0.448090 N\n0.495360 0.764745 0.551910 N\n0.983518 0.833997 0.336804 N\n0.016482 0.166003 0.663196 N\n0.997193 0.646714 0.163196 N\n0.002807 0.353286 0.836804 N\n0.068185 0.799088 0.443754 N\n0.931815 0.200912 0.556246 N\n0.855334 0.624431 0.056246 N\n0.144666 0.375569 0.943754 N\n0.292762 0.399198 0.047806 N\n0.707238 0.600802 0.952194 N\n0.851391 0.244955 0.452194 N\n0.148609 0.755045 0.547806 N\n0.134548 0.799976 0.345268 N\n0.865452 0.200024 0.654732 N\n0.954709 0.789280 0.154732 N\n0.045291 0.210720 0.845268 N\n0.920676 0.841605 0.438407 N\n0.079324 0.158395 0.561593 N\n0.903198 0.482269 0.061593 N\n0.096802 0.517731 0.938407 N\n0.647754 0.901553 0.044935 N\n0.352246 0.098447 0.955065 N\n0.356618 0.602819 0.455065 N\n0.643382 0.397181 0.544935 N\n0.626295 0.157650 0.061831 N\n0.373705 0.842350 0.938168 N\n0.595819 0.564464 0.438169 N\n0.404181 0.435536 0.561832 N\n0.588343 0.437206 0.069077 N\n0.411657 0.562794 0.930923 N\n0.868129 0.519267 0.430923 N\n0.131871 0.480733 0.569077 N\n0.369789 0.207912 0.159598 N\n0.630211 0.792088 0.840402 N\n0.548314 0.210191 0.340402 N\n0.451686 0.789809 0.659598 N\n0.200372 0.005058 0.153745 Cl\n0.799628 0.994942 0.846255 Cl\n0.351313 0.046627 0.346255 Cl\n0.648687 0.953373 0.653745 Cl\n0.816916 0.874358 0.321967 Cl\n0.183084 0.125642 0.678033 Cl\n0.052391 0.494949 0.178033 Cl\n0.947609 0.505051 0.821967 Cl\n0.892025 0.213646 0.334566 Cl\n0.107975 0.786354 0.665434 Cl\n0.379080 0.557459 0.165434 Cl\n0.620920 0.442541 0.834566 Cl\n0.593394 0.997900 0.339923 Cl\n0.406606 0.002100 0.660077 Cl\n0.157976 0.253471 0.160077 Cl\n0.842024 0.746529 0.839923 Cl\n0.572562 0.122206 0.176831 Cl\n0.427438 0.877794 0.823169 Cl\n0.445375 0.395730 0.323169 Cl\n0.554625 0.604270 0.676831 Cl\n0.124835 0.132280 0.335517 Cl\n0.875165 0.867720 0.664483 Cl\n0.296764 0.789318 0.164483 Cl\n0.703236 0.210682 0.835517 Cl\n0.697339 0.600864 0.187788 Cl\n0.302661 0.399136 0.812212 Cl\n0.913076 0.509550 0.312212 Cl\n0.086924 0.490450 0.687788 Cl\n0.598205 0.859719 0.160154 Cl\n0.401795 0.140281 0.839846 Cl\n0.199565 0.438051 0.339846 Cl\n0.800435 0.561949 0.660154 Cl\n0.907319 0.948047 0.153078 Cl\n0.092681 0.051953 0.846922 Cl\n0.294970 0.754241 0.346922 Cl\n0.705030 0.245759 0.653078 Cl\n",
"nsites": 192,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.7893662582862995,
"density_atomic": 0.06236227632467166,
"volume": 3078.784343926222,
"volume_molar": 9.656704525420812,
"formula_full": "C72 N84 Cl36",
"formula_reduced": "C6N7Cl3",
"formula_anonymous": "A3B6C7",
"energy": -1464.1537332500002,
"energy_per_atom": -7.625800694010418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1411.72573325,
"band_gap": 2.7037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.197000Z",
"spacegroup": 15
},
{
"id": "mp-24020",
"created_at": "2022-09-04T14:42:42.125227Z",
"structure_string": "K4 V4 H96 S8 O80\n1.0\n12.382826 0.000000 0.000000\n0.000000 12.382826 0.000000\n0.000000 0.000000 12.382826\nK V H S O\n4 4 96 8 80\ndirect\n0.500000 -0.000000 -0.000000 K\n-0.000000 0.500000 -0.000000 K\n-0.000000 -0.000000 0.500000 K\n0.500000 0.500000 0.500000 K\n-0.000000 -0.000000 -0.000000 V\n0.500000 -0.000000 0.500000 V\n0.500000 0.500000 -0.000000 V\n-0.000000 0.500000 0.500000 V\n0.707246 0.065225 0.526411 H\n0.207246 0.434775 0.473589 H\n0.292754 0.565225 0.973589 H\n0.434775 0.473589 0.207246 H\n0.973589 0.292754 0.565225 H\n0.473589 0.207246 0.434775 H\n0.065225 0.526411 0.707246 H\n0.526411 0.707246 0.065225 H\n0.565225 0.973589 0.292754 H\n0.934775 0.026411 0.792754 H\n0.026411 0.792754 0.934775 H\n0.792754 0.934775 0.026411 H\n0.292754 0.934775 0.473589 H\n0.792754 0.565225 0.526411 H\n0.707246 0.434775 0.026411 H\n0.565225 0.526411 0.792754 H\n0.026411 0.707246 0.434775 H\n0.526411 0.792754 0.565225 H\n0.934775 0.473589 0.292754 H\n0.473589 0.292754 0.934775 H\n0.434775 0.026411 0.707246 H\n0.065225 0.973589 0.207246 H\n0.973589 0.207246 0.065225 H\n0.207246 0.065225 0.973589 H\n0.713969 0.940623 0.478714 H\n0.213969 0.559377 0.521286 H\n0.286031 0.440623 0.021286 H\n0.559377 0.521286 0.213969 H\n0.021286 0.286031 0.440623 H\n0.521286 0.213969 0.559377 H\n0.940623 0.478714 0.713969 H\n0.478714 0.713969 0.940623 H\n0.440623 0.021286 0.286031 H\n0.059377 0.978714 0.786031 H\n0.978714 0.786031 0.059377 H\n0.786031 0.059377 0.978714 H\n0.286031 0.059377 0.521286 H\n0.786031 0.440623 0.478714 H\n0.713969 0.559377 0.978714 H\n0.440623 0.478714 0.786031 H\n0.978714 0.713969 0.559377 H\n0.478714 0.786031 0.440623 H\n0.059377 0.521286 0.286031 H\n0.521286 0.286031 0.059377 H\n0.559377 0.978714 0.713969 H\n0.940623 0.021286 0.213969 H\n0.021286 0.213969 0.940623 H\n0.506452 0.222284 0.213479 H\n0.626301 0.213580 0.175931 H\n0.126301 0.286420 0.824069 H\n0.373699 0.713580 0.324069 H\n0.286420 0.824069 0.126301 H\n0.324069 0.373699 0.713580 H\n0.824069 0.126301 0.286420 H\n0.213580 0.175931 0.626301 H\n0.175931 0.626301 0.213580 H\n0.713580 0.324069 0.373699 H\n0.786420 0.675931 0.873699 H\n0.675931 0.873699 0.786420 H\n0.873699 0.786420 0.675931 H\n0.373699 0.786420 0.824069 H\n0.873699 0.713580 0.175931 H\n0.626301 0.286420 0.675931 H\n0.713580 0.175931 0.873699 H\n0.675931 0.626301 0.286420 H\n0.175931 0.873699 0.713580 H\n0.786420 0.824069 0.373699 H\n0.824069 0.373699 0.786420 H\n0.286420 0.675931 0.626301 H\n0.213580 0.324069 0.126301 H\n0.324069 0.126301 0.213580 H\n0.126301 0.213580 0.324069 H\n0.006452 0.222284 0.286521 H\n0.286521 0.006452 0.222284 H\n0.222284 0.286521 0.006452 H\n0.277716 0.713479 0.506452 H\n0.786521 0.493548 0.777716 H\n0.777716 0.786521 0.493548 H\n0.213479 0.993548 0.722284 H\n0.713479 0.506452 0.277716 H\n0.722284 0.213479 0.993548 H\n0.506452 0.277716 0.713479 H\n0.993548 0.722284 0.213479 H\n0.493548 0.777716 0.786521 H\n0.993548 0.777716 0.713479 H\n0.713479 0.993548 0.777716 H\n0.777716 0.713479 0.993548 H\n0.722284 0.286521 0.493548 H\n0.213479 0.506452 0.222284 H\n0.222284 0.213479 0.506452 H\n0.786521 0.006452 0.277716 H\n0.286521 0.493548 0.722284 H\n0.277716 0.786521 0.006452 H\n0.493548 0.722284 0.286521 H\n0.006452 0.277716 0.786521 H\n0.213969 0.940623 0.021286 H\n0.325201 0.174799 0.825201 S\n0.174799 0.825201 0.325201 S\n0.825201 0.325201 0.174799 S\n0.674799 0.674799 0.674799 S\n0.674799 0.825201 0.174799 S\n0.325201 0.325201 0.325201 S\n0.174799 0.674799 0.825201 S\n0.825201 0.174799 0.674799 S\n0.551603 0.201208 0.150672 O\n0.051603 0.298792 0.849328 O\n0.448397 0.701208 0.349328 O\n0.298792 0.849328 0.051603 O\n0.349328 0.448397 0.701208 O\n0.849328 0.051603 0.298792 O\n0.201208 0.150672 0.551603 O\n0.150672 0.551603 0.201208 O\n0.701208 0.349328 0.448397 O\n0.798792 0.650672 0.948397 O\n0.650672 0.948397 0.798792 O\n0.948397 0.798792 0.650672 O\n0.448397 0.798792 0.849328 O\n0.948397 0.701208 0.150672 O\n0.551603 0.298792 0.650672 O\n0.701208 0.150672 0.948397 O\n0.650672 0.551603 0.298792 O\n0.150672 0.948397 0.701208 O\n0.798792 0.849328 0.448397 O\n0.849328 0.448397 0.798792 O\n0.298792 0.650672 0.551603 O\n0.201208 0.349328 0.051603 O\n0.349328 0.051603 0.201208 O\n0.051603 0.201208 0.349328 O\n0.163857 0.001148 0.997259 O\n0.997259 0.163857 0.001148 O\n0.001148 0.997259 0.163857 O\n0.498852 0.002741 0.663857 O\n0.497259 0.336143 0.998852 O\n0.998852 0.497259 0.336143 O\n0.502741 0.836143 0.501148 O\n0.002741 0.663857 0.498852 O\n0.501148 0.502741 0.836143 O\n0.663857 0.498852 0.002741 O\n0.836143 0.501148 0.502741 O\n0.336143 0.998852 0.497259 O\n0.836143 0.998852 0.002741 O\n0.002741 0.836143 0.998852 O\n0.998852 0.002741 0.836143 O\n0.501148 0.997259 0.336143 O\n0.502741 0.663857 0.001148 O\n0.001148 0.502741 0.663857 O\n0.497259 0.163857 0.498852 O\n0.997259 0.336143 0.501148 O\n0.498852 0.497259 0.163857 O\n0.336143 0.501148 0.997259 O\n0.163857 0.498852 0.497259 O\n0.663857 0.001148 0.502741 O\n0.779728 0.329497 0.063113 O\n0.279728 0.170503 0.936887 O\n0.220272 0.829497 0.436887 O\n0.170503 0.936887 0.279728 O\n0.436887 0.220272 0.829497 O\n0.936887 0.279728 0.170503 O\n0.329497 0.063113 0.779728 O\n0.063113 0.779728 0.329497 O\n0.829497 0.436887 0.220272 O\n0.670503 0.563113 0.720272 O\n0.563113 0.720272 0.670503 O\n0.720272 0.670503 0.563113 O\n0.220272 0.670503 0.936887 O\n0.720272 0.829497 0.063113 O\n0.779728 0.170503 0.563113 O\n0.829497 0.063113 0.720272 O\n0.563113 0.779728 0.170503 O\n0.063113 0.720272 0.829497 O\n0.670503 0.936887 0.220272 O\n0.936887 0.220272 0.670503 O\n0.170503 0.563113 0.779728 O\n0.329497 0.436887 0.279728 O\n0.436887 0.279728 0.329497 O\n0.279728 0.329497 0.436887 O\n0.255240 0.255240 0.255240 O\n0.244760 0.755240 0.255240 O\n0.755240 0.255240 0.244760 O\n0.744760 0.744760 0.744760 O\n0.744760 0.755240 0.244760 O\n0.755240 0.244760 0.744760 O\n0.244760 0.744760 0.755240 O\n0.255240 0.244760 0.755240 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"K",
"V",
"H",
"S",
"O"
],
"chemical_system": "H-K-O-S-V",
"density": 1.7433428746075352,
"density_atomic": 0.10112113080857144,
"volume": 1898.71294421606,
"volume_molar": 5.955373235887053,
"formula_full": "K4 V4 H96 S8 O80",
"formula_reduced": "KVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1082.39589813,
"energy_per_atom": -5.63747863609375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1020.63589813,
"band_gap": 4.4453,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0000007,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.674000Z",
"spacegroup": 205
},
{
"id": "mp-1182688",
"created_at": "2022-09-04T14:42:01.371126Z",
"structure_string": "Cs4 Ti4 H96 S8 O80\n1.0\n13.348821 -0.000000 0.000000\n0.000000 13.348821 0.000000\n0.000000 0.000000 13.348821\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\n0.320714 0.089089 0.214527 H\n0.679286 0.589089 0.285473 H\n0.179286 0.910911 0.714527 H\n0.820714 0.410911 0.785473 H\n0.214527 0.320714 0.089089 H\n0.285473 0.679286 0.589089 H\n0.714527 0.179286 0.910911 H\n0.785473 0.820714 0.410911 H\n0.089089 0.214527 0.320714 H\n0.589089 0.285473 0.679286 H\n0.910911 0.714527 0.179286 H\n0.410911 0.785473 0.820714 H\n0.679286 0.910911 0.785473 H\n0.320714 0.410911 0.714527 H\n0.820714 0.089089 0.285473 H\n0.179286 0.589089 0.214527 H\n0.785473 0.679286 0.910911 H\n0.714527 0.320714 0.410911 H\n0.285473 0.820714 0.089089 H\n0.214527 0.179286 0.589089 H\n0.910911 0.785473 0.679286 H\n0.410911 0.714527 0.320714 H\n0.089089 0.285473 0.820714 H\n0.589089 0.214527 0.179286 H\n0.534554 0.226601 0.187779 H\n0.465446 0.726601 0.312221 H\n0.965446 0.773399 0.687779 H\n0.034554 0.273399 0.812221 H\n0.187779 0.534554 0.226601 H\n0.312221 0.465446 0.726601 H\n0.687779 0.965446 0.773399 H\n0.812221 0.034554 0.273399 H\n0.226601 0.187779 0.534554 H\n0.726601 0.312221 0.465446 H\n0.773399 0.687779 0.965446 H\n0.273399 0.812221 0.034554 H\n0.465446 0.773399 0.812221 H\n0.534554 0.273399 0.687779 H\n0.034554 0.226601 0.312221 H\n0.965446 0.726601 0.187779 H\n0.812221 0.465446 0.773399 H\n0.687779 0.534554 0.273399 H\n0.312221 0.034554 0.226601 H\n0.187779 0.965446 0.726601 H\n0.773399 0.812221 0.465446 H\n0.273399 0.687779 0.534554 H\n0.226601 0.312221 0.034554 H\n0.726601 0.187779 0.965446 H\n0.985038 0.201948 0.050507 H\n0.014962 0.701948 0.449493 H\n0.514962 0.798052 0.550507 H\n0.485038 0.298052 0.949493 H\n0.050507 0.985038 0.201948 H\n0.449493 0.014962 0.701948 H\n0.550507 0.514962 0.798052 H\n0.949493 0.485038 0.298052 H\n0.201948 0.050507 0.985038 H\n0.701948 0.449493 0.014962 H\n0.798052 0.550507 0.514962 H\n0.298052 0.949493 0.485038 H\n0.014962 0.798052 0.949493 H\n0.985038 0.298052 0.550507 H\n0.485038 0.201948 0.449493 H\n0.514962 0.701948 0.050507 H\n0.949493 0.014962 0.798052 H\n0.550507 0.985038 0.298052 H\n0.449493 0.485038 0.201948 H\n0.050507 0.514962 0.701948 H\n0.798052 0.949493 0.014962 H\n0.298052 0.550507 0.985038 H\n0.201948 0.449493 0.485038 H\n0.701948 0.050507 0.514962 H\n0.936180 0.020129 0.196818 H\n0.063820 0.520129 0.303182 H\n0.563820 0.979871 0.696818 H\n0.436180 0.479871 0.803182 H\n0.196818 0.936180 0.020129 H\n0.303182 0.063820 0.520129 H\n0.696818 0.563820 0.979871 H\n0.803182 0.436180 0.479871 H\n0.020129 0.196818 0.936180 H\n0.520129 0.303182 0.063820 H\n0.979871 0.696818 0.563820 H\n0.479871 0.803182 0.436180 H\n0.063820 0.979871 0.803182 H\n0.936180 0.479871 0.696818 H\n0.436180 0.020129 0.303182 H\n0.563820 0.520129 0.196818 H\n0.803182 0.063820 0.979871 H\n0.696818 0.936180 0.479871 H\n0.303182 0.436180 0.020129 H\n0.196818 0.563820 0.520129 H\n0.979871 0.803182 0.063820 H\n0.479871 0.696818 0.936180 H\n0.020129 0.303182 0.436180 H\n0.520129 0.196818 0.563820 H\n0.173967 0.826033 0.326033 S\n0.826033 0.326033 0.173967 S\n0.326033 0.173967 0.826033 S\n0.673967 0.673967 0.673967 S\n0.826033 0.173967 0.673967 S\n0.173967 0.673967 0.826033 S\n0.673967 0.826033 0.173967 S\n0.326033 0.326033 0.326033 S\n0.236285 0.763715 0.263715 O\n0.763715 0.263715 0.236285 O\n0.263715 0.236285 0.763715 O\n0.736285 0.736285 0.736285 O\n0.763715 0.236285 0.736285 O\n0.236285 0.736285 0.763715 O\n0.736285 0.763715 0.236285 O\n0.263715 0.263715 0.263715 O\n0.050150 0.763159 0.338817 O\n0.949850 0.263159 0.161183 O\n0.449850 0.236841 0.838817 O\n0.550150 0.736841 0.661183 O\n0.338817 0.050150 0.763159 O\n0.161183 0.949850 0.263159 O\n0.838817 0.449850 0.236841 O\n0.661183 0.550150 0.736841 O\n0.763159 0.338817 0.050150 O\n0.263159 0.161183 0.949850 O\n0.236841 0.838817 0.449850 O\n0.736841 0.661183 0.550150 O\n0.949850 0.236841 0.661183 O\n0.050150 0.736841 0.838817 O\n0.550150 0.763159 0.161183 O\n0.449850 0.263159 0.338817 O\n0.661183 0.949850 0.236841 O\n0.838817 0.050150 0.736841 O\n0.161183 0.550150 0.763159 O\n0.338817 0.449850 0.263159 O\n0.236841 0.661183 0.949850 O\n0.736841 0.838817 0.050150 O\n0.763159 0.161183 0.550150 O\n0.263159 0.338817 0.449850 O\n0.178959 0.634517 0.031806 O\n0.821041 0.134517 0.468194 O\n0.321041 0.365483 0.531806 O\n0.678959 0.865483 0.968194 O\n0.031806 0.178959 0.634517 O\n0.468194 0.821041 0.134517 O\n0.531806 0.321041 0.365483 O\n0.968194 0.678959 0.865483 O\n0.634517 0.031806 0.178959 O\n0.134517 0.468194 0.821041 O\n0.365483 0.531806 0.321041 O\n0.865483 0.968194 0.678959 O\n0.821041 0.365483 0.968194 O\n0.178959 0.865483 0.531806 O\n0.678959 0.634517 0.468194 O\n0.321041 0.134517 0.031806 O\n0.968194 0.821041 0.365483 O\n0.531806 0.178959 0.865483 O\n0.468194 0.678959 0.634517 O\n0.031806 0.321041 0.134517 O\n0.365483 0.968194 0.821041 O\n0.865483 0.531806 0.178959 O\n0.634517 0.468194 0.678959 O\n0.134517 0.031806 0.321041 O\n0.501791 0.655884 0.992783 O\n0.498209 0.155884 0.507217 O\n0.998209 0.344116 0.492783 O\n0.001791 0.844116 0.007217 O\n0.992783 0.501791 0.655884 O\n0.507217 0.498209 0.155884 O\n0.492783 0.998209 0.344116 O\n0.007217 0.001791 0.844116 O\n0.655884 0.992783 0.501791 O\n0.155884 0.507217 0.498209 O\n0.344116 0.492783 0.998209 O\n0.844116 0.007217 0.001791 O\n0.498209 0.344116 0.007217 O\n0.501791 0.844116 0.492783 O\n0.001791 0.655884 0.507217 O\n0.998209 0.155884 0.992783 O\n0.007217 0.498209 0.344116 O\n0.492783 0.501791 0.844116 O\n0.507217 0.001791 0.655884 O\n0.992783 0.998209 0.155884 O\n0.344116 0.007217 0.498209 O\n0.844116 0.492783 0.501791 O\n0.655884 0.507217 0.001791 O\n0.155884 0.992783 0.998209 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Ti",
"H",
"S",
"O"
],
"chemical_system": "Cs-H-O-S-Ti",
"density": 1.6449601619900516,
"density_atomic": 0.0807183917463752,
"volume": 2378.640057687003,
"volume_molar": 7.46067981498211,
"formula_full": "Cs4 Ti4 H96 S8 O80",
"formula_reduced": "CsTiH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -935.83911161,
"energy_per_atom": -4.874162039635417,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -880.8791116100001,
"band_gap": 0.0348999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0002126,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.306000Z",
"spacegroup": 205
},
{
"id": "mp-683970",
"created_at": "2022-09-04T14:43:21.346027Z",
"structure_string": "Si64 O128\n1.0\n9.748698 0.000000 0.000000\n0.000000 20.486218 0.000000\n0.000000 0.000000 20.598196\nSi O\n64 128\ndirect\n0.500000 0.422434 0.322691 Si\n0.163494 0.427251 0.104119 Si\n0.352580 0.392583 0.208019 Si\n0.646020 0.312366 0.901617 Si\n0.836506 0.427251 0.895881 Si\n0.836506 0.427251 0.104119 Si\n0.353980 0.687634 0.098383 Si\n0.646020 0.687634 0.098383 Si\n0.647198 0.209801 0.605958 Si\n0.500000 0.925102 0.188294 Si\n0.500000 0.325856 0.422992 Si\n0.163494 0.572749 0.104119 Si\n0.500000 0.674144 0.422992 Si\n0.352580 0.607417 0.791981 Si\n0.500000 0.812946 0.073880 Si\n0.500000 0.422434 0.677309 Si\n0.352802 0.209801 0.605958 Si\n0.646020 0.100063 0.686825 Si\n0.500000 0.325856 0.577008 Si\n0.646020 0.899937 0.686825 Si\n0.352802 0.209801 0.394042 Si\n0.352580 0.392583 0.791981 Si\n0.836505 0.894965 0.572407 Si\n0.647198 0.790199 0.394042 Si\n0.836505 0.105035 0.572407 Si\n0.163495 0.894965 0.427593 Si\n0.163495 0.105035 0.572407 Si\n0.353980 0.100063 0.686825 Si\n0.500000 0.577566 0.677309 Si\n0.647420 0.392583 0.791981 Si\n0.500000 0.674144 0.577008 Si\n0.500000 0.074898 0.811706 Si\n0.500000 0.925102 0.811706 Si\n0.353980 0.899937 0.686825 Si\n0.500000 0.187054 0.073880 Si\n0.163494 0.572749 0.895881 Si\n0.500000 0.812946 0.926120 Si\n0.646020 0.312366 0.098383 Si\n0.647198 0.790199 0.605958 Si\n0.500000 0.187054 0.926120 Si\n0.500000 0.074898 0.188294 Si\n0.647420 0.607417 0.791981 Si\n0.352802 0.790199 0.605958 Si\n0.353980 0.312366 0.098383 Si\n0.352802 0.790199 0.394042 Si\n0.353980 0.687634 0.901617 Si\n0.647420 0.392583 0.208019 Si\n0.647420 0.607417 0.208019 Si\n0.163494 0.427251 0.895881 Si\n0.836505 0.105035 0.427593 Si\n0.352580 0.607417 0.208019 Si\n0.646020 0.899937 0.313175 Si\n0.353980 0.100063 0.313175 Si\n0.647198 0.209801 0.394042 Si\n0.836505 0.894965 0.427593 Si\n0.353980 0.899937 0.313175 Si\n0.163495 0.105035 0.427593 Si\n0.163495 0.894965 0.572407 Si\n0.646020 0.100063 0.313175 Si\n0.353980 0.312366 0.901617 Si\n0.646020 0.687634 0.901617 Si\n0.836506 0.572749 0.104119 Si\n0.836506 0.572749 0.895881 Si\n0.500000 0.577566 0.322691 Si\n0.360274 0.083092 0.234846 O\n0.655167 0.180147 0.680190 O\n0.236006 0.637223 0.069845 O\n0.220033 0.431042 0.820868 O\n0.500000 0.843210 0.000000 O\n0.220033 0.431042 0.179132 O\n0.360188 0.233839 0.081007 O\n0.500000 0.425166 0.816115 O\n0.779967 0.568958 0.179132 O\n0.235782 0.929002 0.636910 O\n0.359900 0.605196 0.286893 O\n0.500000 0.072991 0.657930 O\n0.500000 0.658051 0.928024 O\n0.500000 0.599888 0.602608 O\n0.344048 0.681829 0.821891 O\n0.639726 0.083092 0.234846 O\n0.000000 0.103919 0.414070 O\n0.764218 0.929002 0.363090 O\n0.500000 0.599888 0.397392 O\n0.500000 0.127950 0.128139 O\n0.500000 0.328883 0.500000 O\n0.360188 0.766161 0.918993 O\n0.359900 0.394804 0.286893 O\n0.655952 0.681829 0.178109 O\n0.500000 0.156790 0.000000 O\n0.779744 0.819658 0.431938 O\n0.220033 0.568958 0.179132 O\n0.763994 0.637223 0.069845 O\n0.500000 0.814936 0.573890 O\n0.500000 0.927009 0.657930 O\n0.640100 0.605196 0.713107 O\n0.764218 0.929002 0.636910 O\n0.500000 0.574834 0.816115 O\n0.359900 0.605196 0.713107 O\n0.344048 0.318171 0.821891 O\n0.344833 0.180147 0.680190 O\n0.236006 0.362777 0.069845 O\n0.655167 0.819853 0.680190 O\n0.500000 0.185064 0.426110 O\n0.000000 0.586093 0.102955 O\n0.500000 0.500000 0.678179 O\n0.344833 0.819853 0.319810 O\n0.500000 0.000000 0.840313 O\n0.655167 0.819853 0.319810 O\n0.779744 0.180342 0.568062 O\n0.359921 0.710982 0.603151 O\n0.639812 0.766161 0.918993 O\n0.500000 0.671117 0.500000 O\n0.000000 0.413907 0.102955 O\n0.344048 0.681829 0.178109 O\n0.220256 0.819658 0.431938 O\n0.000000 0.586093 0.897045 O\n0.763994 0.362777 0.069845 O\n0.360188 0.766161 0.081007 O\n0.359900 0.394804 0.713107 O\n0.500000 0.400112 0.397392 O\n0.655167 0.180147 0.319810 O\n0.764218 0.070998 0.363090 O\n0.639812 0.766161 0.081007 O\n0.639812 0.233839 0.081007 O\n0.359921 0.710982 0.396849 O\n0.640079 0.710982 0.396849 O\n0.000000 0.413907 0.897045 O\n0.220256 0.180342 0.431938 O\n0.360274 0.916908 0.234846 O\n0.640079 0.289018 0.396849 O\n0.500000 0.341949 0.928024 O\n0.640100 0.605196 0.286893 O\n0.779744 0.819658 0.568062 O\n0.655952 0.318171 0.821891 O\n0.764218 0.070998 0.636910 O\n0.639726 0.916908 0.234846 O\n0.193033 0.500000 0.072010 O\n0.639812 0.233839 0.918993 O\n0.220256 0.819658 0.568062 O\n0.806967 0.500000 0.927990 O\n0.236006 0.637223 0.930155 O\n0.779967 0.568958 0.820868 O\n0.806959 0.927289 0.500000 O\n0.000000 0.103919 0.585930 O\n0.360274 0.083092 0.765154 O\n0.360188 0.233839 0.918993 O\n0.500000 0.574834 0.183885 O\n0.779744 0.180342 0.431938 O\n0.500000 0.072991 0.342070 O\n0.500000 0.927009 0.342070 O\n0.500000 0.000000 0.159687 O\n0.655952 0.318171 0.178109 O\n0.655952 0.681829 0.821891 O\n0.500000 0.500000 0.321821 O\n0.344048 0.318171 0.178109 O\n0.344833 0.819853 0.680190 O\n0.193033 0.500000 0.927990 O\n0.500000 0.814936 0.426110 O\n0.763994 0.637223 0.930155 O\n0.806959 0.072711 0.500000 O\n0.500000 0.872050 0.871861 O\n0.344833 0.180147 0.319810 O\n0.220256 0.180342 0.568062 O\n0.640079 0.289018 0.603151 O\n0.235782 0.070998 0.363090 O\n0.640100 0.394804 0.713107 O\n0.500000 0.185064 0.573890 O\n0.806967 0.500000 0.072010 O\n0.779967 0.431042 0.179132 O\n0.500000 0.425166 0.183885 O\n0.000000 0.896081 0.585930 O\n0.640079 0.710982 0.603151 O\n0.236006 0.362777 0.930155 O\n0.193041 0.072711 0.500000 O\n0.000000 0.896081 0.414070 O\n0.500000 0.400112 0.602608 O\n0.220033 0.568958 0.820868 O\n0.500000 0.341949 0.071976 O\n0.779967 0.431042 0.820868 O\n0.235782 0.070998 0.636910 O\n0.359921 0.289018 0.396849 O\n0.639726 0.083092 0.765154 O\n0.500000 0.658051 0.071976 O\n0.359921 0.289018 0.603151 O\n0.763994 0.362777 0.930155 O\n0.639726 0.916908 0.765154 O\n0.235782 0.929002 0.363090 O\n0.360274 0.916908 0.765154 O\n0.193041 0.927289 0.500000 O\n0.500000 0.127950 0.871861 O\n0.640100 0.394804 0.286893 O\n0.500000 0.872050 0.128139 O\n",
"nsites": 192,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5522171743730009,
"density_atomic": 0.046672776336217775,
"volume": 4113.747136379569,
"volume_molar": 12.902898076210773,
"formula_full": "Si64 O128",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1582.72440006,
"energy_per_atom": -8.2433562503125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1494.78840006,
"band_gap": 5.4379,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006016,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.544000Z",
"spacegroup": 47
},
{
"id": "mp-735688",
"created_at": "2022-09-04T14:40:08.338824Z",
"structure_string": "H96 W8 N24 O24 F40\n1.0\n7.895768 0.000000 0.000000\n0.000000 17.906041 0.000000\n0.000000 0.000000 18.441959\nH W N O F\n96 8 24 24 40\ndirect\n0.225122 0.769462 0.339970 H\n0.774878 0.269462 0.160030 H\n0.274878 0.230538 0.839970 H\n0.725122 0.730538 0.660030 H\n0.774878 0.230538 0.660030 H\n0.225122 0.730538 0.839970 H\n0.725122 0.769462 0.160030 H\n0.274878 0.269462 0.339970 H\n0.383226 0.677160 0.272647 H\n0.616774 0.177160 0.227353 H\n0.116774 0.322840 0.772647 H\n0.883226 0.822840 0.727353 H\n0.616774 0.322840 0.727353 H\n0.383226 0.822840 0.772647 H\n0.883226 0.677160 0.227353 H\n0.116774 0.177160 0.272647 H\n0.316188 0.804404 0.267718 H\n0.683812 0.304404 0.232282 H\n0.183812 0.195596 0.767718 H\n0.816188 0.695596 0.732282 H\n0.683812 0.195596 0.732282 H\n0.316188 0.695596 0.767718 H\n0.816188 0.804404 0.232282 H\n0.183812 0.304404 0.267718 H\n0.428854 0.789355 0.341688 H\n0.571146 0.289355 0.158312 H\n0.071146 0.210645 0.841688 H\n0.928854 0.710645 0.658312 H\n0.571146 0.210645 0.658312 H\n0.428854 0.710645 0.841688 H\n0.928854 0.789355 0.158312 H\n0.071146 0.289355 0.341688 H\n0.247982 0.763518 0.080594 H\n0.752018 0.263518 0.419406 H\n0.252018 0.236482 0.580594 H\n0.747982 0.736482 0.919406 H\n0.752018 0.236482 0.919406 H\n0.247982 0.736482 0.580594 H\n0.747982 0.763518 0.419406 H\n0.252018 0.263518 0.080594 H\n0.015968 0.943755 0.047220 H\n0.984032 0.443755 0.452780 H\n0.484032 0.056245 0.547220 H\n0.515968 0.556245 0.952780 H\n0.984032 0.056245 0.952780 H\n0.015968 0.556245 0.547220 H\n0.515968 0.943755 0.452780 H\n0.484032 0.443755 0.047220 H\n0.503528 0.872166 0.127281 H\n0.496472 0.372166 0.372719 H\n0.996472 0.127834 0.627281 H\n0.003528 0.627834 0.872719 H\n0.496472 0.127834 0.872719 H\n0.503528 0.627834 0.627281 H\n0.003528 0.872166 0.372719 H\n0.996472 0.372166 0.127281 H\n0.205897 0.017128 0.868226 H\n0.794103 0.517128 0.631774 H\n0.294103 0.982872 0.368226 H\n0.705897 0.482872 0.131774 H\n0.794103 0.982872 0.131774 H\n0.205897 0.482872 0.368226 H\n0.705897 0.017128 0.631774 H\n0.294103 0.517128 0.868226 H\n0.288582 0.544426 0.301744 H\n0.711418 0.044426 0.198256 H\n0.211418 0.455574 0.801744 H\n0.788582 0.955574 0.698256 H\n0.711418 0.455574 0.698256 H\n0.288582 0.955574 0.801744 H\n0.788582 0.544426 0.198256 H\n0.211418 0.044426 0.301744 H\n0.381159 0.631711 0.193207 H\n0.618841 0.131711 0.306793 H\n0.118841 0.368289 0.693207 H\n0.881159 0.868289 0.806793 H\n0.618841 0.368289 0.806793 H\n0.381159 0.868289 0.693207 H\n0.881159 0.631711 0.306793 H\n0.118841 0.131711 0.193207 H\n0.383097 0.535006 0.381577 H\n0.616903 0.035006 0.118423 H\n0.116903 0.464994 0.881577 H\n0.883097 0.964994 0.618423 H\n0.616903 0.464994 0.618423 H\n0.383097 0.964994 0.881577 H\n0.883097 0.535006 0.118423 H\n0.116903 0.035006 0.381577 H\n0.388676 0.462786 0.324753 H\n0.611324 0.962786 0.175247 H\n0.111324 0.537214 0.824753 H\n0.888676 0.037214 0.675247 H\n0.611324 0.537214 0.675247 H\n0.388676 0.037214 0.824753 H\n0.888676 0.462786 0.175247 H\n0.111324 0.962786 0.324753 H\n0.238000 0.608538 0.010907 W\n0.762000 0.108538 0.489093 W\n0.262000 0.391462 0.510907 W\n0.738000 0.891462 0.989093 W\n0.762000 0.391462 0.989093 W\n0.238000 0.891462 0.510907 W\n0.738000 0.608538 0.489093 W\n0.262000 0.108538 0.010907 W\n0.333798 0.768144 0.309912 N\n0.666202 0.268144 0.190088 N\n0.166202 0.231856 0.809912 N\n0.833798 0.731856 0.690088 N\n0.666202 0.231856 0.690088 N\n0.333798 0.731856 0.809912 N\n0.833798 0.768144 0.190088 N\n0.166202 0.268144 0.309912 N\n0.393493 0.623261 0.248104 N\n0.606507 0.123261 0.251896 N\n0.106507 0.376739 0.748104 N\n0.893493 0.876739 0.751896 N\n0.606507 0.376739 0.751896 N\n0.393493 0.876739 0.748104 N\n0.893493 0.623261 0.251896 N\n0.106507 0.123261 0.248104 N\n0.311975 0.505992 0.343778 N\n0.688025 0.005992 0.156222 N\n0.188025 0.494008 0.843778 N\n0.811975 0.994008 0.656222 N\n0.688025 0.494008 0.656222 N\n0.311975 0.994008 0.843778 N\n0.811975 0.505992 0.156222 N\n0.188025 0.005992 0.343778 N\n0.098778 0.638826 0.941093 O\n0.901222 0.138826 0.558907 O\n0.401222 0.361174 0.441093 O\n0.598778 0.861174 0.058907 O\n0.901222 0.361174 0.058907 O\n0.098778 0.861174 0.441093 O\n0.598778 0.638826 0.558907 O\n0.401222 0.138826 0.941093 O\n0.405483 0.578165 0.940079 O\n0.594517 0.078165 0.559921 O\n0.094517 0.421835 0.440079 O\n0.905483 0.921835 0.059921 O\n0.594517 0.421835 0.059921 O\n0.405483 0.921835 0.440079 O\n0.905483 0.578165 0.559921 O\n0.094517 0.078165 0.940079 O\n0.327647 0.686933 0.053520 O\n0.672353 0.186933 0.446480 O\n0.172353 0.313067 0.553520 O\n0.827647 0.813067 0.946480 O\n0.672353 0.313067 0.946480 O\n0.327647 0.813067 0.553520 O\n0.827647 0.686933 0.446480 O\n0.172353 0.186933 0.053520 O\n0.046545 0.588943 0.075602 F\n0.953455 0.088943 0.424398 F\n0.453455 0.411057 0.575602 F\n0.546545 0.911057 0.924398 F\n0.953455 0.411057 0.924398 F\n0.046545 0.911057 0.575602 F\n0.546545 0.588943 0.424398 F\n0.453455 0.088943 0.075602 F\n0.074841 0.606612 0.247034 F\n0.925159 0.106612 0.252966 F\n0.425159 0.393388 0.747034 F\n0.574841 0.893388 0.752966 F\n0.925159 0.393388 0.752966 F\n0.074841 0.893388 0.747034 F\n0.574841 0.606612 0.252966 F\n0.425159 0.106612 0.247034 F\n0.189260 0.805652 0.102289 F\n0.810740 0.305652 0.397711 F\n0.310740 0.194348 0.602289 F\n0.689260 0.694348 0.897711 F\n0.810740 0.194348 0.897711 F\n0.189260 0.694348 0.602289 F\n0.689260 0.805652 0.397711 F\n0.310740 0.305652 0.102289 F\n0.312337 0.514826 0.058804 F\n0.687663 0.014826 0.441196 F\n0.187663 0.485174 0.558804 F\n0.812337 0.985174 0.941196 F\n0.687663 0.485174 0.941196 F\n0.312337 0.985174 0.558804 F\n0.812337 0.514826 0.441196 F\n0.187663 0.014826 0.058804 F\n0.969716 0.887969 0.322760 F\n0.030284 0.387969 0.177240 F\n0.530284 0.112031 0.822760 F\n0.469716 0.612031 0.677240 F\n0.030284 0.112031 0.677240 F\n0.969716 0.612031 0.822760 F\n0.469716 0.887969 0.177240 F\n0.530284 0.387969 0.322760 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"H",
"W",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-W",
"density": 1.940890506879866,
"density_atomic": 0.07363770129244934,
"volume": 2607.3600428872605,
"volume_molar": 8.17806728659725,
"formula_full": "H96 W8 N24 O24 F40",
"formula_reduced": "H12WN3O3F5",
"formula_anonymous": "AB3C3D5E12",
"energy": -1055.20597259,
"energy_per_atom": -5.495864440572917,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -976.06997259,
"band_gap": 3.0708,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.987000Z",
"spacegroup": 61
},
{
"id": "mp-1195969",
"created_at": "2022-09-04T14:42:48.400442Z",
"structure_string": "Ca8 H112 I16 O56\n1.0\n-9.848422 0.000000 0.460556\n0.112655 0.000000 -15.038318\n0.000000 -16.626206 0.000000\nCa H I O\n8 112 16 56\ndirect\n0.962873 0.746759 0.603090 Ca\n0.037127 0.753241 0.103090 Ca\n0.037127 0.253241 0.396910 Ca\n0.962873 0.246759 0.896910 Ca\n0.545957 0.767116 0.651811 Ca\n0.454043 0.732884 0.151811 Ca\n0.454043 0.232884 0.348189 Ca\n0.545957 0.267116 0.848189 Ca\n0.462555 0.865177 0.501435 H\n0.537445 0.634823 0.001435 H\n0.537445 0.134823 0.498565 H\n0.462555 0.365177 0.998565 H\n0.766136 0.905012 0.617598 H\n0.233864 0.594988 0.117598 H\n0.233864 0.094988 0.382402 H\n0.766136 0.405012 0.882402 H\n0.733955 0.866139 0.532035 H\n0.266045 0.633861 0.032035 H\n0.266045 0.133861 0.467965 H\n0.733955 0.366139 0.967965 H\n0.887019 0.701888 0.428054 H\n0.112981 0.798112 0.928054 H\n0.112981 0.298112 0.571946 H\n0.887019 0.201888 0.071946 H\n0.468983 0.564136 0.637938 H\n0.531017 0.935864 0.137938 H\n0.531017 0.435864 0.362062 H\n0.468983 0.064136 0.862062 H\n0.200508 0.676474 0.509226 H\n0.799492 0.823526 0.009226 H\n0.799492 0.323526 0.490774 H\n0.200508 0.176474 0.990774 H\n0.309971 0.834525 0.748606 H\n0.690029 0.665475 0.248606 H\n0.690029 0.165475 0.251394 H\n0.309971 0.334525 0.751394 H\n0.029590 0.949335 0.607002 H\n0.970410 0.550665 0.107002 H\n0.970410 0.050665 0.392998 H\n0.029590 0.449335 0.892998 H\n0.778638 0.644599 0.719779 H\n0.221362 0.855401 0.219779 H\n0.221362 0.355401 0.280221 H\n0.778638 0.144599 0.780221 H\n0.619390 0.801654 0.829692 H\n0.380610 0.698346 0.329692 H\n0.380610 0.198346 0.170308 H\n0.619390 0.301654 0.670308 H\n0.738063 0.609051 0.634251 H\n0.261937 0.890949 0.134251 H\n0.261937 0.390949 0.365749 H\n0.738063 0.109051 0.865749 H\n0.381844 0.907799 0.571110 H\n0.618156 0.592201 0.071110 H\n0.618156 0.092201 0.428890 H\n0.381844 0.407799 0.928890 H\n0.521650 0.971251 0.681445 H\n0.478350 0.528749 0.181445 H\n0.478350 0.028749 0.318555 H\n0.521650 0.471251 0.818555 H\n0.038070 0.652495 0.757392 H\n0.961930 0.847505 0.257392 H\n0.961930 0.347505 0.242608 H\n0.038070 0.152495 0.742608 H\n0.120706 0.606071 0.691251 H\n0.879294 0.893929 0.191251 H\n0.879294 0.393929 0.308749 H\n0.120706 0.106071 0.808749 H\n0.527785 0.651535 0.492267 H\n0.472215 0.848465 0.992267 H\n0.472215 0.348465 0.507733 H\n0.527785 0.151535 0.007733 H\n0.250035 0.742807 0.714375 H\n0.749965 0.757193 0.214375 H\n0.749965 0.257193 0.285625 H\n0.250035 0.242807 0.785625 H\n0.991331 0.541276 0.581553 H\n0.008669 0.958724 0.081553 H\n0.008669 0.458724 0.418447 H\n0.991331 0.041276 0.918447 H\n0.898288 0.566327 0.508751 H\n0.101712 0.933673 0.008751 H\n0.101712 0.433673 0.491249 H\n0.898288 0.066327 0.991249 H\n0.260594 0.769015 0.543117 H\n0.739406 0.730985 0.043117 H\n0.739406 0.230985 0.456883 H\n0.260594 0.269015 0.956883 H\n0.922111 0.804715 0.432732 H\n0.077889 0.695285 0.932732 H\n0.077889 0.195285 0.567268 H\n0.922111 0.304715 0.067268 H\n0.840363 0.803973 0.765769 H\n0.159637 0.696027 0.265769 H\n0.159637 0.196027 0.234231 H\n0.840363 0.303973 0.734231 H\n0.982827 0.857323 0.764211 H\n0.017173 0.642677 0.264211 H\n0.017173 0.142677 0.235789 H\n0.982827 0.357323 0.735789 H\n0.615763 0.697870 0.818285 H\n0.384237 0.802130 0.318285 H\n0.384237 0.302130 0.181715 H\n0.615763 0.197870 0.681715 H\n0.591023 0.936473 0.760777 H\n0.408977 0.563527 0.260777 H\n0.408977 0.063527 0.239223 H\n0.591023 0.436473 0.739223 H\n0.101634 0.910081 0.531289 H\n0.898366 0.589919 0.031289 H\n0.898366 0.089919 0.468711 H\n0.101634 0.410081 0.968711 H\n0.396862 0.599425 0.715305 H\n0.603138 0.900575 0.215305 H\n0.603138 0.400575 0.284695 H\n0.396862 0.099425 0.784695 H\n0.653264 0.719752 0.483476 H\n0.346736 0.780248 0.983476 H\n0.346736 0.280248 0.516524 H\n0.653264 0.219752 0.016524 H\n0.872223 0.083756 0.638326 I\n0.127777 0.416244 0.138326 I\n0.127777 0.916244 0.361674 I\n0.872223 0.583756 0.861674 I\n0.649442 0.938954 0.910606 I\n0.350558 0.561046 0.410606 I\n0.350558 0.061046 0.089394 I\n0.649442 0.438954 0.589394 I\n0.840249 0.060832 0.152863 I\n0.159751 0.439168 0.652863 I\n0.159751 0.939168 0.847137 I\n0.840249 0.560832 0.347137 I\n0.628021 0.420570 0.107196 I\n0.371979 0.079430 0.607196 I\n0.371979 0.579430 0.892804 I\n0.628021 0.920570 0.392804 I\n0.757772 0.664420 0.664775 O\n0.242228 0.835580 0.164775 O\n0.242228 0.335580 0.335225 O\n0.757772 0.164420 0.835225 O\n0.751284 0.848423 0.588157 O\n0.248716 0.651577 0.088157 O\n0.248716 0.151577 0.411843 O\n0.751284 0.348423 0.911843 O\n0.564711 0.919695 0.705400 O\n0.435289 0.580305 0.205400 O\n0.435289 0.080305 0.294600 O\n0.564711 0.419695 0.794600 O\n0.410733 0.849783 0.551409 O\n0.589267 0.650217 0.051409 O\n0.589267 0.150217 0.448591 O\n0.410733 0.349783 0.948591 O\n0.180315 0.726771 0.543784 O\n0.819685 0.773229 0.043784 O\n0.819685 0.273229 0.456216 O\n0.180315 0.226771 0.956216 O\n0.447606 0.618373 0.667129 O\n0.552394 0.881627 0.167129 O\n0.552394 0.381627 0.332871 O\n0.447606 0.118373 0.832871 O\n0.332196 0.783366 0.715835 O\n0.667804 0.716634 0.215835 O\n0.667804 0.216634 0.284165 O\n0.332196 0.283366 0.784165 O\n0.918833 0.819490 0.731324 O\n0.081167 0.680510 0.231324 O\n0.081167 0.180510 0.268676 O\n0.918833 0.319490 0.768676 O\n0.589394 0.693172 0.522848 O\n0.410606 0.806828 0.022848 O\n0.410606 0.306828 0.477152 O\n0.589394 0.193172 0.977152 O\n0.956112 0.591926 0.551947 O\n0.043888 0.908074 0.051947 O\n0.043888 0.408074 0.448053 O\n0.956112 0.091926 0.948053 O\n0.064742 0.894406 0.584467 O\n0.935258 0.605594 0.084467 O\n0.935258 0.105594 0.415533 O\n0.064742 0.394406 0.915533 O\n0.878613 0.754590 0.463045 O\n0.121387 0.745410 0.963045 O\n0.121387 0.245410 0.536955 O\n0.878613 0.254590 0.036955 O\n0.092828 0.665063 0.708333 O\n0.907172 0.834937 0.208333 O\n0.907172 0.334937 0.291667 O\n0.092828 0.165063 0.791667 O\n0.634716 0.754387 0.790003 O\n0.365284 0.745613 0.290003 O\n0.365284 0.245613 0.209997 O\n0.634716 0.254387 0.709997 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Ca",
"H",
"I",
"O"
],
"chemical_system": "Ca-H-I-O",
"density": 2.2666014678743434,
"density_atomic": 0.07799995051973271,
"volume": 2461.540023046901,
"volume_molar": 7.720698179771917,
"formula_full": "Ca8 H112 I16 O56",
"formula_reduced": "CaH14I2O7",
"formula_anonymous": "AB2C7D14",
"energy": -955.90206592,
"energy_per_atom": -4.9786565933333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -911.36606592,
"band_gap": 3.6638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:52.113000Z",
"spacegroup": 14
},
{
"id": "mp-707571",
"created_at": "2022-09-04T14:41:56.859587Z",
"structure_string": "Na24 Si8 H88 O72\n1.0\n10.982417 0.000000 0.000000\n0.000000 11.897651 0.000000\n0.000000 0.000000 13.013596\nNa Si H O\n24 8 88 72\ndirect\n0.636749 0.826840 0.130055 Na\n0.863251 0.326840 0.869945 Na\n0.136749 0.173160 0.369945 Na\n0.363251 0.673160 0.630055 Na\n0.363251 0.173160 0.869945 Na\n0.136749 0.673160 0.130055 Na\n0.863251 0.826840 0.630055 Na\n0.636749 0.326840 0.369945 Na\n0.606640 0.682814 0.917371 Na\n0.893360 0.182814 0.082629 Na\n0.106640 0.317186 0.582629 Na\n0.393360 0.817186 0.417371 Na\n0.393360 0.317186 0.082629 Na\n0.106640 0.817186 0.917371 Na\n0.893360 0.682814 0.417371 Na\n0.606640 0.182814 0.582629 Na\n0.379007 0.842570 0.812370 Na\n0.120993 0.342570 0.187630 Na\n0.879007 0.157430 0.687630 Na\n0.620993 0.657430 0.312370 Na\n0.620993 0.157430 0.187630 Na\n0.879007 0.657430 0.812370 Na\n0.120993 0.842570 0.312370 Na\n0.379007 0.342570 0.687630 Na\n0.622329 0.975566 0.870901 Si\n0.877671 0.475566 0.129099 Si\n0.122329 0.024434 0.629099 Si\n0.377671 0.524434 0.370901 Si\n0.377671 0.024434 0.129099 Si\n0.122329 0.524434 0.870901 Si\n0.877671 0.975566 0.370901 Si\n0.622329 0.475566 0.629099 Si\n0.508733 0.922814 0.276827 H\n0.991267 0.422814 0.723173 H\n0.008733 0.077186 0.223173 H\n0.491267 0.577186 0.776827 H\n0.491267 0.077186 0.723173 H\n0.008733 0.577186 0.276827 H\n0.991267 0.922814 0.776827 H\n0.508733 0.422814 0.223173 H\n0.631554 0.907491 0.343655 H\n0.868446 0.407491 0.656345 H\n0.131554 0.092509 0.156345 H\n0.368446 0.592509 0.843655 H\n0.368446 0.092509 0.656345 H\n0.131554 0.592509 0.343655 H\n0.868446 0.907491 0.843655 H\n0.631554 0.407491 0.156345 H\n0.656688 0.811147 0.743352 H\n0.843312 0.311147 0.256648 H\n0.156688 0.188853 0.756648 H\n0.343312 0.688853 0.243352 H\n0.343312 0.188853 0.256648 H\n0.156688 0.688853 0.743352 H\n0.843312 0.811147 0.243352 H\n0.656688 0.311147 0.756648 H\n0.646772 0.689584 0.688458 H\n0.853228 0.189584 0.311542 H\n0.146772 0.310416 0.811542 H\n0.353228 0.810416 0.188458 H\n0.353228 0.310416 0.311542 H\n0.146772 0.810416 0.688458 H\n0.853228 0.689584 0.188458 H\n0.646772 0.189584 0.811542 H\n0.697984 0.829408 0.463384 H\n0.802016 0.329408 0.536616 H\n0.197984 0.170592 0.036616 H\n0.302016 0.670592 0.963384 H\n0.302016 0.170592 0.536616 H\n0.197984 0.670592 0.463384 H\n0.802016 0.829408 0.963384 H\n0.697984 0.329408 0.036616 H\n0.650042 0.716276 0.526457 H\n0.849958 0.216276 0.473543 H\n0.150042 0.283724 0.973543 H\n0.349958 0.783724 0.026457 H\n0.349958 0.283724 0.473543 H\n0.150042 0.783724 0.526457 H\n0.849958 0.716276 0.026457 H\n0.650042 0.216276 0.973543 H\n0.810223 0.983916 0.162972 H\n0.689777 0.483916 0.837028 H\n0.310223 0.016084 0.337028 H\n0.189777 0.516084 0.662972 H\n0.189777 0.016084 0.837028 H\n0.310223 0.516084 0.162972 H\n0.689777 0.983916 0.662972 H\n0.810223 0.483916 0.337028 H\n0.761031 0.993562 0.041798 H\n0.738969 0.493562 0.958202 H\n0.261031 0.006438 0.458202 H\n0.238969 0.506438 0.541798 H\n0.238969 0.006438 0.958202 H\n0.261031 0.506438 0.041798 H\n0.738969 0.993562 0.541798 H\n0.761031 0.493562 0.458202 H\n0.363695 0.928272 0.602844 H\n0.136305 0.428272 0.397156 H\n0.863695 0.071728 0.897156 H\n0.636305 0.571728 0.102844 H\n0.636305 0.071728 0.397156 H\n0.863695 0.571728 0.602844 H\n0.136305 0.928272 0.102844 H\n0.363695 0.428272 0.897156 H\n0.495914 0.896794 0.648025 H\n0.004086 0.396794 0.351975 H\n0.995914 0.103206 0.851975 H\n0.504086 0.603206 0.148025 H\n0.504086 0.103206 0.351975 H\n0.995914 0.603206 0.648025 H\n0.004086 0.896794 0.148025 H\n0.495914 0.396794 0.851975 H\n0.496511 0.893726 0.001342 H\n0.003489 0.393726 0.998658 H\n0.996511 0.106274 0.498658 H\n0.503489 0.606274 0.501342 H\n0.503489 0.106274 0.998658 H\n0.996511 0.606274 0.001342 H\n0.003489 0.893726 0.501342 H\n0.496511 0.393726 0.498658 H\n0.542801 0.875377 0.934006 O\n0.957199 0.375377 0.065994 O\n0.042801 0.124623 0.565994 O\n0.457199 0.624623 0.434006 O\n0.457199 0.124623 0.065994 O\n0.042801 0.624623 0.934006 O\n0.957199 0.875377 0.434006 O\n0.542801 0.375377 0.565994 O\n0.766312 0.965570 0.907946 O\n0.733688 0.465570 0.092054 O\n0.266312 0.034430 0.592054 O\n0.233688 0.534430 0.407946 O\n0.233688 0.034430 0.092054 O\n0.266312 0.534430 0.907946 O\n0.733688 0.965570 0.407946 O\n0.766312 0.465570 0.592054 O\n0.567670 0.100651 0.895781 O\n0.932330 0.600651 0.104219 O\n0.067670 0.899349 0.604219 O\n0.432330 0.399349 0.395781 O\n0.432330 0.899349 0.104219 O\n0.067670 0.399349 0.895781 O\n0.932330 0.100651 0.395781 O\n0.567670 0.600651 0.604219 O\n0.598974 0.941087 0.749527 O\n0.901026 0.441087 0.250473 O\n0.098974 0.058913 0.750473 O\n0.401026 0.558913 0.249527 O\n0.401026 0.058913 0.250473 O\n0.098974 0.558913 0.749527 O\n0.901026 0.941087 0.249527 O\n0.598974 0.441087 0.750473 O\n0.562031 0.864813 0.308086 O\n0.937969 0.364813 0.691914 O\n0.062031 0.135187 0.191914 O\n0.437969 0.635187 0.808086 O\n0.437969 0.135187 0.691914 O\n0.062031 0.635187 0.308086 O\n0.937969 0.864813 0.808086 O\n0.562031 0.364813 0.191914 O\n0.695757 0.734266 0.739245 O\n0.804243 0.234266 0.260755 O\n0.195757 0.265734 0.760755 O\n0.304243 0.765734 0.239245 O\n0.304243 0.265734 0.260755 O\n0.195757 0.765734 0.739245 O\n0.804243 0.734266 0.239245 O\n0.695757 0.234266 0.760755 O\n0.716683 0.752204 0.487126 O\n0.783317 0.252204 0.512874 O\n0.216683 0.247796 0.012874 O\n0.283317 0.747796 0.987126 O\n0.283317 0.247796 0.512874 O\n0.216683 0.747796 0.487126 O\n0.783317 0.752204 0.987126 O\n0.716683 0.252204 0.012874 O\n0.744151 0.013828 0.115016 O\n0.755849 0.513828 0.884984 O\n0.244151 0.986172 0.384984 O\n0.255849 0.486172 0.615016 O\n0.255849 0.986172 0.884984 O\n0.244151 0.486172 0.115016 O\n0.755849 0.013828 0.615016 O\n0.744151 0.513828 0.384984 O\n0.426240 0.865631 0.608341 O\n0.073760 0.365631 0.391659 O\n0.926240 0.134369 0.891659 O\n0.573760 0.634369 0.108341 O\n0.573760 0.134369 0.391659 O\n0.926240 0.634369 0.608341 O\n0.073760 0.865631 0.108341 O\n0.426240 0.365631 0.891659 O\n",
"nsites": 192,
"nelements": 4,
"elements": [
"Na",
"Si",
"H",
"O"
],
"chemical_system": "H-Na-O-Si",
"density": 1.9697846825947953,
"density_atomic": 0.11291320981522004,
"volume": 1700.4210606908061,
"volume_molar": 5.333424468098197,
"formula_full": "Na24 Si8 H88 O72",
"formula_reduced": "Na3SiH11O9",
"formula_anonymous": "AB3C9D11",
"energy": -1049.8355149,
"energy_per_atom": -5.467893306770833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1000.3715149,
"band_gap": 4.1942,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0119672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.350000Z",
"spacegroup": 61
}
]
}