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{
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"results": [
{
"id": "mp-510635",
"created_at": "2022-09-04T14:39:18.078520Z",
"structure_string": "K2 Na4 Li2 Ti4 Fe4 Si16 O48\n1.0\n6.404942 8.293112 0.000000\n-6.404942 8.293112 0.000000\n0.000000 4.328299 9.125070\nK Na Li Ti Fe Si O\n2 4 2 4 4 16 48\ndirect\n0.584019 0.418172 0.254871 K\n0.418172 0.584019 0.754871 K\n0.534903 0.938247 0.311954 Na\n0.938247 0.534903 0.811954 Na\n0.463021 0.058922 0.710547 Na\n0.058922 0.463021 0.210547 Na\n0.061454 0.933076 0.265074 Li\n0.933076 0.061454 0.765074 Li\n0.330805 0.983207 0.110374 Ti\n0.983207 0.330805 0.610374 Ti\n0.860198 0.962153 0.122307 Ti\n0.962153 0.860198 0.622307 Ti\n0.656337 0.020967 0.907218 Fe\n0.020967 0.656337 0.407218 Fe\n0.147901 0.029420 0.892753 Fe\n0.029420 0.147901 0.392753 Fe\n0.448257 0.260249 0.066393 Si\n0.260249 0.448257 0.566393 Si\n0.548772 0.740601 0.947583 Si\n0.740601 0.548772 0.447583 Si\n0.248952 0.705162 0.088234 Si\n0.705162 0.248952 0.588234 Si\n0.754126 0.289508 0.921589 Si\n0.289508 0.754126 0.421589 Si\n0.756909 0.703450 0.116442 Si\n0.703450 0.756909 0.616442 Si\n0.248928 0.294454 0.895193 Si\n0.294454 0.248928 0.395193 Si\n0.958978 0.253854 0.084637 Si\n0.253854 0.958978 0.584637 Si\n0.040566 0.748866 0.922880 Si\n0.748866 0.040566 0.422880 Si\n0.992747 0.093040 0.077200 O\n0.093040 0.992747 0.577200 O\n0.992665 0.906404 0.935308 O\n0.906404 0.992665 0.435308 O\n0.222286 0.870801 0.075539 O\n0.870801 0.222286 0.575539 O\n0.787182 0.125529 0.938850 O\n0.125529 0.787182 0.438850 O\n0.728318 0.055248 0.264775 O\n0.055248 0.728318 0.764775 O\n0.279330 0.945215 0.736564 O\n0.945215 0.279330 0.236564 O\n0.197448 0.060436 0.229281 O\n0.060436 0.197448 0.729281 O\n0.826347 0.928836 0.747057 O\n0.928836 0.826347 0.247057 O\n0.722309 0.866404 0.106488 O\n0.866404 0.722309 0.606488 O\n0.290408 0.130858 0.914226 O\n0.130858 0.290408 0.414226 O\n0.921482 0.653308 0.044278 O\n0.653308 0.921482 0.544278 O\n0.082112 0.340095 0.956597 O\n0.340095 0.082112 0.456597 O\n0.475489 0.095842 0.084238 O\n0.095842 0.475489 0.584238 O\n0.510960 0.901428 0.939526 O\n0.901428 0.510960 0.439526 O\n0.670466 0.662459 0.031334 O\n0.662459 0.670466 0.531334 O\n0.328898 0.343017 0.981473 O\n0.343017 0.328898 0.481473 O\n0.392528 0.292116 0.226671 O\n0.292116 0.392528 0.726671 O\n0.607298 0.713144 0.784673 O\n0.713144 0.607298 0.284673 O\n0.387104 0.820697 0.257926 O\n0.820697 0.387104 0.757926 O\n0.606581 0.185819 0.745699 O\n0.185819 0.606581 0.245699 O\n0.417662 0.656768 0.027975 O\n0.656768 0.417662 0.527975 O\n0.585207 0.336063 0.980231 O\n0.336063 0.585207 0.480231 O\n0.818272 0.329953 0.030291 O\n0.329953 0.818272 0.530291 O\n0.184592 0.679997 0.968905 O\n0.679997 0.184592 0.468905 O\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Na",
"Li",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-Li-Na-O-Si-Ti",
"density": 3.111141651106303,
"density_atomic": 0.0825260492343658,
"volume": 969.3908861771383,
"volume_molar": 7.297260460024831,
"formula_full": "K2 Na4 Li2 Ti4 Fe4 Si16 O48",
"formula_reduced": "KNa2LiTi2Fe2(SiO3)8",
"formula_anonymous": "ABC2D2E2F8G24",
"energy": -641.33223616,
"energy_per_atom": -8.016652952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.33223616,
"band_gap": 2.0557,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.126000Z",
"spacegroup": 9
},
{
"id": "mp-1202327",
"created_at": "2022-09-04T14:39:42.906468Z",
"structure_string": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26\n1.0\n3.604819 9.417895 0.000000\n-3.604819 9.417895 0.000000\n0.000000 4.756056 9.529689\nAl Cu Sb Pb S Cl O\n1 4 1 6 2 4 26\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.112126 0.112126 0.609956 Cu\n0.887874 0.887874 0.390044 Cu\n0.000000 0.000000 0.000000 Sb\n0.190466 0.190466 0.823951 Pb\n0.809534 0.809534 0.176049 Pb\n0.174888 0.699218 0.790709 Pb\n0.699218 0.174888 0.790709 Pb\n0.825112 0.300782 0.209291 Pb\n0.300782 0.825112 0.209291 Pb\n0.265219 0.265219 0.076619 S\n0.734781 0.734781 0.923381 S\n0.342242 0.342242 0.656672 Cl\n0.657758 0.657758 0.343328 Cl\n0.466693 0.466693 0.201205 Cl\n0.533307 0.533307 0.798795 Cl\n0.980463 0.980463 0.198943 O\n0.019537 0.019537 0.801057 O\n0.232193 0.232193 0.449627 O\n0.767807 0.767807 0.550373 O\n0.092336 0.092336 0.309708 O\n0.907664 0.907664 0.690292 O\n0.899657 0.271612 0.972462 O\n0.271612 0.899657 0.972462 O\n0.100343 0.728388 0.027538 O\n0.728388 0.100343 0.027538 O\n0.878248 0.225783 0.561474 O\n0.225783 0.878248 0.561474 O\n0.121752 0.774217 0.438526 O\n0.774217 0.121752 0.438526 O\n0.980597 0.350862 0.666764 O\n0.350862 0.980597 0.666764 O\n0.019403 0.649138 0.333236 O\n0.649138 0.019403 0.333236 O\n0.197864 0.197864 0.031640 O\n0.802136 0.802136 0.968360 O\n0.342572 0.342572 0.943110 O\n0.657428 0.657428 0.056890 O\n0.086747 0.426272 0.156671 O\n0.426272 0.086747 0.156671 O\n0.913253 0.573728 0.843329 O\n0.573728 0.913253 0.843329 O\n",
"nsites": 44,
"nelements": 7,
"elements": [
"Al",
"Cu",
"Sb",
"Pb",
"S",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Cu-O-Pb-S-Sb",
"density": 5.82044329016386,
"density_atomic": 0.0679996450063396,
"volume": 647.0622015144032,
"volume_molar": 8.856135586352776,
"formula_full": "Al1 Cu4 Sb1 Pb6 S2 Cl4 O26",
"formula_reduced": "AlCu4SbPb6S2(Cl2O13)2",
"formula_anonymous": "ABC2D4E4F6G26",
"energy": -245.99467706,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.695000Z",
"spacegroup": 12
},
{
"id": "mp-1233282",
"created_at": "2022-09-04T14:40:06.856584Z",
"structure_string": "Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.565705 0.009201 -0.003082\n0.009840 -7.988400 -0.008776\n3.781004 3.995037 7.338216\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.391655 0.891074 0.782748 Mg\n0.008042 0.508495 0.016255 Zn\n0.454132 0.747268 0.128180 H\n0.675182 0.383482 0.130248 H\n0.292255 0.234860 0.803817 H\n0.510134 0.565555 0.800105 H\n0.656520 0.888817 0.311176 H\n0.656180 0.424392 0.312959 H\n0.301903 0.113846 0.614424 H\n0.308869 0.500083 0.612696 H\n0.674721 0.747817 0.127648 H\n0.454227 0.382458 0.130021 H\n0.507767 0.233863 0.798453 H\n0.290878 0.563595 0.798093 H\n0.948138 0.788965 0.898098 H\n0.950369 0.109463 0.898490 H\n0.059151 0.209562 0.115626 H\n0.056293 0.906740 0.115278 H\n0.923545 0.817527 0.635284 H\n0.712076 0.818054 0.635246 H\n0.292228 0.184354 0.369841 H\n0.077720 0.184284 0.369668 H\n0.567897 0.068379 0.135487 Pt\n0.926892 0.321069 0.643949 C\n0.717082 0.320637 0.643627 C\n0.300967 0.697807 0.394701 C\n0.093912 0.696747 0.394583 C\n0.586448 0.832044 0.171871 N\n0.586540 0.341970 0.173579 N\n0.373051 0.148035 0.749103 N\n0.375185 0.599731 0.747864 N\n0.079841 0.403049 0.802779 O\n0.722626 0.399226 0.802249 O\n0.300828 0.621930 0.241331 O\n0.940564 0.620167 0.241081 O\n0.933228 0.244544 0.495397 O\n0.562256 0.246761 0.494823 O\n0.452861 0.775471 0.550170 O\n0.097456 0.773597 0.549925 O\n0.001749 0.775752 0.009954 O\n0.008102 0.234931 0.010376 O\n0.857887 0.857886 0.715287 O\n0.145974 0.146073 0.291795 O\n",
"nsites": 43,
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"elements": [
"Mg",
"Zn",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mg-N-O-Pt-Zn",
"density": 2.252111355245097,
"density_atomic": 0.09703331582521695,
"volume": 443.14676494673796,
"volume_molar": 6.206260920576489,
"formula_full": "Mg1 Zn1 H20 Pt1 C4 N4 O12",
"formula_reduced": "MgZnH20PtC4(NO3)4",
"formula_anonymous": "ABCD4E4F12G20",
"energy": -252.05377987,
"energy_per_atom": -5.8617158109302325,
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"band_gap": 1.2155,
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"updated_at": "2021-11-28T01:34:54.207000Z",
"spacegroup": 44
},
{
"id": "mp-1182654",
"created_at": "2022-09-04T14:47:10.635066Z",
"structure_string": "Ca2 Mn2 Al8 Si2 P6 H10 O40\n1.0\n6.337300 10.129565 0.000000\n-6.337300 10.129565 0.000000\n0.000000 1.853288 6.788464\nCa Mn Al Si P H O\n2 2 8 2 6 10 40\ndirect\n0.730353 0.269647 0.000000 Ca\n0.269647 0.730353 0.000000 Ca\n0.240488 0.240488 0.170712 Mn\n0.759512 0.759512 0.829288 Mn\n0.793891 0.585345 0.476486 Al\n0.585345 0.793891 0.476486 Al\n0.206109 0.414655 0.523514 Al\n0.414655 0.206109 0.523514 Al\n0.983123 0.192205 0.241142 Al\n0.192205 0.983123 0.241142 Al\n0.016877 0.807795 0.758858 Al\n0.807795 0.016877 0.758858 Al\n0.046441 0.046441 0.688368 Si\n0.953559 0.953559 0.311632 Si\n0.534693 0.534693 0.606946 P\n0.465307 0.465307 0.393054 P\n0.936173 0.451676 0.793182 P\n0.451676 0.936173 0.793182 P\n0.063827 0.548324 0.206818 P\n0.548324 0.063827 0.206818 P\n0.810583 0.810583 0.099003 H\n0.189417 0.189417 0.900997 H\n0.891204 0.891204 0.240678 H\n0.108796 0.108796 0.759322 H\n0.064340 0.271788 0.262526 H\n0.271788 0.064340 0.262526 H\n0.935660 0.728212 0.737474 H\n0.728212 0.935660 0.737474 H\n0.104721 0.104721 0.083322 H\n0.895279 0.895279 0.916678 H\n0.378803 0.378803 0.533608 O\n0.621197 0.621197 0.466392 O\n0.581974 0.581974 0.988606 O\n0.418026 0.418026 0.011394 O\n0.112020 0.893079 0.760964 O\n0.893079 0.112020 0.760964 O\n0.887980 0.106921 0.239036 O\n0.106921 0.887980 0.239036 O\n0.070347 0.427856 0.693472 O\n0.427856 0.070347 0.693472 O\n0.929653 0.572144 0.306528 O\n0.572144 0.929653 0.306528 O\n0.868252 0.563736 0.898694 O\n0.563736 0.868252 0.898694 O\n0.131748 0.436264 0.101306 O\n0.436264 0.131748 0.101306 O\n0.857748 0.449384 0.645489 O\n0.449384 0.857748 0.645489 O\n0.142252 0.550616 0.354511 O\n0.550616 0.142252 0.354511 O\n0.070216 0.070216 0.443421 O\n0.929784 0.929784 0.556579 O\n0.628186 0.420020 0.714660 O\n0.420020 0.628186 0.714660 O\n0.371814 0.579980 0.285340 O\n0.579980 0.371814 0.285340 O\n0.954002 0.321232 0.943324 O\n0.321232 0.954002 0.943324 O\n0.045998 0.678768 0.056676 O\n0.678768 0.045998 0.056676 O\n0.269057 0.269057 0.428424 O\n0.730943 0.730943 0.571576 O\n0.763286 0.763286 0.090358 O\n0.236714 0.236714 0.909642 O\n0.660320 0.142954 0.874707 O\n0.142954 0.660320 0.874707 O\n0.339680 0.857046 0.125293 O\n0.857046 0.339680 0.125293 O\n0.370947 0.370947 0.930570 O\n0.629053 0.629053 0.069430 O\n",
"nsites": 70,
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"elements": [
"Ca",
"Mn",
"Al",
"Si",
"P",
"H",
"O"
],
"chemical_system": "Al-Ca-H-Mn-O-P-Si",
"density": 2.4729287920563325,
"density_atomic": 0.08031588754094657,
"volume": 871.5585688362427,
"volume_molar": 7.4980691173085745,
"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
"formula_anonymous": "ABCD3E4F5G20",
"energy": -466.44421346,
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"updated_at": "2021-11-28T01:37:54.947000Z",
"spacegroup": 12
},
{
"id": "mp-720928",
"created_at": "2022-09-04T14:45:17.111070Z",
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"updated_at": "2021-11-28T01:36:56.584000Z",
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{
"id": "mp-1221913",
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"structure_string": "Na6 Mg4 Mn8 Be12 Si18 Sn6 O78\n1.0\n-0.001022 0.000000 -6.913751\n0.000000 13.433944 0.000000\n16.360366 -6.716972 -3.454467\nNa Mg Mn Be Si Sn O\n6 4 8 12 18 6 78\ndirect\n0.499195 0.500437 0.001393 Na\n0.833775 0.167309 0.333723 Na\n0.166903 0.833719 0.667099 Na\n0.499558 0.000252 0.999610 Na\n0.834138 0.665711 0.331940 Na\n0.166431 0.333287 0.666235 Na\n0.666667 0.712681 0.166667 Mg\n0.000309 0.380320 0.500083 Mg\n0.333024 0.046904 0.833250 Mg\n0.166667 0.453928 0.166667 Mg\n0.499994 0.121706 0.499949 Mn\n0.833339 0.788423 0.833384 Mn\n0.833845 0.545844 0.833678 Mn\n0.166667 0.214778 0.166667 Mn\n0.499488 0.878833 0.499655 Mn\n0.334023 0.286276 0.834068 Mn\n0.666667 0.952510 0.166667 Mn\n0.999310 0.618875 0.499265 Mn\n0.569653 0.204519 0.912795 Be\n0.904672 0.870656 0.245466 Be\n0.235673 0.538002 0.579335 Be\n0.514974 0.707743 0.913265 Be\n0.851423 0.376246 0.246107 Be\n0.181602 0.041078 0.579949 Be\n0.428661 0.791856 0.087867 Be\n0.763680 0.458392 0.420538 Be\n0.097661 0.125334 0.753999 Be\n0.481910 0.296805 0.087226 Be\n0.818359 0.961144 0.420068 Be\n0.151732 0.627797 0.753385 Be\n0.332972 0.501534 0.833795 Si\n0.666667 0.168336 0.166667 Si\n0.000361 0.834405 0.499538 Si\n0.833828 0.331332 0.833614 Si\n0.166667 0.998127 0.166667 Si\n0.499505 0.664384 0.499719 Si\n0.166667 0.666877 0.166667 Si\n0.500001 0.336080 0.500016 Si\n0.833332 0.002731 0.833317 Si\n0.666667 0.499903 0.166667 Si\n0.999946 0.167384 0.500028 Si\n0.333387 0.834023 0.833305 Si\n0.865104 0.750338 0.000787 Si\n0.198458 0.416997 0.333168 Si\n0.531485 0.083241 0.667337 Si\n0.134875 0.250495 0.000165 Si\n0.468229 0.916218 0.332546 Si\n0.801849 0.582572 0.665997 Si\n0.999215 0.500667 0.001700 Sn\n0.331562 0.167238 0.333828 Sn\n0.665356 0.833490 0.667112 Sn\n0.001771 0.000076 0.999505 Sn\n0.334118 0.665634 0.331633 Sn\n0.667978 0.333046 0.666222 Sn\n0.372096 0.718321 0.143397 O\n0.706262 0.385901 0.476926 O\n0.039602 0.052400 0.810071 O\n0.484848 0.425113 0.143400 O\n0.822036 0.090148 0.475137 O\n0.155276 0.756855 0.808527 O\n0.154350 0.552208 0.807939 O\n0.486754 0.218985 0.141302 O\n0.820535 0.885995 0.475075 O\n0.038184 0.255237 0.808192 O\n0.370678 0.921918 0.141498 O\n0.704544 0.588589 0.474637 O\n0.628789 0.280618 0.858696 O\n0.962655 0.947087 0.191835 O\n0.295150 0.613712 0.525142 O\n0.512798 0.577585 0.858258 O\n0.846579 0.244350 0.192031 O\n0.178984 0.910936 0.525395 O\n0.848485 0.448380 0.189933 O\n0.178058 0.114995 0.524807 O\n0.511297 0.781677 0.858196 O\n0.961237 0.741591 0.189936 O\n0.293731 0.408996 0.523263 O\n0.627071 0.075641 0.856407 O\n0.991169 0.851077 0.000218 O\n0.325827 0.518127 0.335052 O\n0.657603 0.184118 0.666844 O\n0.008573 0.149903 0.001227 O\n0.341462 0.816478 0.334681 O\n0.673560 0.483068 0.668229 O\n0.007506 0.349740 0.998281 O\n0.342164 0.017526 0.333115 O\n0.675731 0.683941 0.666490 O\n0.991871 0.648463 0.998652 O\n0.324760 0.315343 0.332106 O\n0.659774 0.981506 0.665105 O\n0.168214 0.545540 0.091667 O\n0.502536 0.214633 0.424311 O\n0.836042 0.881155 0.757658 O\n0.740093 0.546139 0.091631 O\n0.074560 0.213197 0.425192 O\n0.408111 0.879701 0.758389 O\n0.407777 0.380507 0.758307 O\n0.741102 0.047544 0.091306 O\n0.075581 0.714765 0.423897 O\n0.834614 0.375294 0.757589 O\n0.167727 0.042575 0.090969 O\n0.500481 0.708953 0.424177 O\n0.832852 0.451443 0.909156 O\n0.165607 0.118273 0.242365 O\n0.498719 0.784371 0.575744 O\n0.257752 0.457535 0.909436 O\n0.592232 0.122905 0.242028 O\n0.925556 0.788866 0.575026 O\n0.593241 0.621175 0.241703 O\n0.925222 0.287978 0.574944 O\n0.258773 0.954672 0.908141 O\n0.165120 0.620540 0.241667 O\n0.497291 0.290162 0.575675 O\n0.830797 0.956989 0.909022 O\n0.763976 0.710756 0.918068 O\n0.098665 0.379434 0.250921 O\n0.430930 0.043566 0.584469 O\n0.316798 0.206352 0.917070 O\n0.649993 0.872861 0.250008 O\n0.983132 0.538628 0.583906 O\n0.234669 0.295180 0.082413 O\n0.569357 0.959353 0.415265 O\n0.902403 0.625764 0.748864 O\n0.683341 0.789520 0.083326 O\n0.016535 0.455949 0.416263 O\n0.350201 0.121389 0.749427 O\n0.386424 0.748867 0.000399 O\n0.720878 0.415782 0.333398 O\n0.052590 0.082392 0.666968 O\n0.612455 0.249050 0.999935 O\n0.946909 0.915135 0.332934 O\n0.280744 0.582091 0.666366 O\n",
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{
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{
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{
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{
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{
"id": "mp-555067",
"created_at": "2022-09-04T14:47:27.317795Z",
"structure_string": "As4 C16 S16 N16 Cl8 O8 F20\n1.0\n11.245732 0.000000 0.000000\n0.000000 12.016668 0.000000\n0.000000 7.453555 12.162174\nAs C S N Cl O F\n4 16 16 16 8 8 20\ndirect\n0.748442 0.445245 0.309242 As\n0.751558 0.445245 0.809242 As\n0.251558 0.554755 0.690758 As\n0.248442 0.554755 0.190758 As\n0.434539 0.733572 0.207521 C\n0.391596 0.115237 0.672608 C\n0.987349 0.239411 0.214152 C\n0.193601 0.009892 0.204097 C\n0.693601 0.990108 0.295903 C\n0.565461 0.266428 0.792479 C\n0.891596 0.884763 0.827392 C\n0.512651 0.239411 0.714152 C\n0.108404 0.115237 0.172608 C\n0.306399 0.009892 0.704097 C\n0.012651 0.760589 0.785848 C\n0.608404 0.884763 0.327392 C\n0.487349 0.760589 0.285848 C\n0.065461 0.733572 0.707521 C\n0.806399 0.990108 0.795903 C\n0.934539 0.266428 0.292479 C\n0.686057 0.925242 0.492451 S\n0.813943 0.925242 0.992451 S\n0.351826 0.577410 0.391356 S\n0.426406 0.195008 0.532090 S\n0.926406 0.804992 0.967910 S\n0.039664 0.297071 0.647763 S\n0.148174 0.577410 0.891356 S\n0.073594 0.195008 0.032090 S\n0.573594 0.804992 0.467910 S\n0.460336 0.297071 0.147763 S\n0.313943 0.074758 0.507549 S\n0.648174 0.422590 0.608644 S\n0.186057 0.074758 0.007549 S\n0.539664 0.702929 0.852237 S\n0.960336 0.702929 0.352237 S\n0.851826 0.422590 0.108644 S\n0.857712 0.365433 0.244896 N\n0.235004 0.983945 0.132542 N\n0.934124 0.858539 0.755622 N\n0.735004 0.016055 0.367458 N\n0.565876 0.858539 0.255622 N\n0.434124 0.141461 0.744378 N\n0.052447 0.678901 0.888505 N\n0.065876 0.141461 0.244378 N\n0.947553 0.321099 0.111495 N\n0.552447 0.321099 0.611495 N\n0.357712 0.634567 0.255104 N\n0.642288 0.365433 0.744896 N\n0.447553 0.678901 0.388505 N\n0.764996 0.016055 0.867458 N\n0.142288 0.634567 0.755104 N\n0.264996 0.983945 0.632542 N\n0.762198 0.082131 0.661632 Cl\n0.966550 0.180368 0.426947 Cl\n0.737802 0.082131 0.161632 Cl\n0.237802 0.917869 0.338368 Cl\n0.466550 0.819632 0.073053 Cl\n0.033450 0.819632 0.573053 Cl\n0.533450 0.180368 0.926947 Cl\n0.262198 0.917869 0.838368 Cl\n0.526202 0.814444 0.741349 O\n0.863308 0.705082 0.418215 O\n0.026202 0.185556 0.758651 O\n0.363308 0.294918 0.081785 O\n0.973798 0.814444 0.241349 O\n0.136692 0.294918 0.581785 O\n0.636692 0.705082 0.918215 O\n0.473798 0.185556 0.258651 O\n0.805400 0.286929 0.901136 F\n0.305400 0.713071 0.598864 F\n0.644424 0.465443 0.208688 F\n0.310957 0.401413 0.287218 F\n0.194600 0.713071 0.098864 F\n0.360710 0.575426 0.096453 F\n0.855576 0.465443 0.708688 F\n0.651348 0.515389 0.360861 F\n0.689043 0.598587 0.712782 F\n0.189043 0.401413 0.787218 F\n0.694600 0.286929 0.401136 F\n0.139290 0.575426 0.596453 F\n0.860710 0.424574 0.403547 F\n0.639290 0.424574 0.903547 F\n0.348652 0.484611 0.639139 F\n0.151348 0.484611 0.139139 F\n0.810957 0.598587 0.212782 F\n0.848652 0.515389 0.860861 F\n0.355576 0.534557 0.791312 F\n0.144424 0.534557 0.291312 F\n",
"nsites": 88,
"nelements": 7,
"elements": [
"As",
"C",
"S",
"N",
"Cl",
"O",
"F"
],
"chemical_system": "As-C-Cl-F-N-O-S",
"density": 2.0414781496698002,
"density_atomic": 0.05354262604102516,
"volume": 1643.550316948838,
"volume_molar": 11.247376539555132,
"formula_full": "As4 C16 S16 N16 Cl8 O8 F20",
"formula_reduced": "AsC4S4N4Cl2O2F5",
"formula_anonymous": "AB2C2D4E4F4G5",
"energy": -538.59222273,
"energy_per_atom": -6.120366167386364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -513.16822273,
"band_gap": 1.4816,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.895000Z",
"spacegroup": 14
}
]
}