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{
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{
"id": "mp-1222063",
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"structure_string": "Na15 Y2 C9 S1 Cl1 O30 F1\n1.0\n4.450906 -7.709195 0.000000\n4.450906 7.709195 0.000000\n0.000000 0.000000 10.829827\nNa Y C S Cl O F\n15 2 9 1 1 30 1\ndirect\n0.333333 0.666667 0.800884 Na\n0.333333 0.666667 0.200418 Na\n0.000000 0.000000 0.499786 Na\n0.905443 0.559679 0.733731 Na\n0.654236 0.094557 0.733731 Na\n0.440321 0.345764 0.733731 Na\n0.912219 0.563106 0.258369 Na\n0.650887 0.087781 0.258369 Na\n0.436894 0.349113 0.258369 Na\n0.127745 0.681896 0.500902 Na\n0.554150 0.872255 0.500902 Na\n0.318104 0.445850 0.500902 Na\n0.975787 0.358682 0.997928 Na\n0.382895 0.024213 0.997928 Na\n0.641318 0.617105 0.997928 Na\n0.000000 0.000000 0.822200 Y\n0.000000 0.000000 0.176875 Y\n0.250399 0.934362 0.299147 C\n0.683962 0.749601 0.299147 C\n0.065638 0.316038 0.299147 C\n0.245947 0.929932 0.701301 C\n0.683986 0.754053 0.701301 C\n0.070068 0.316014 0.701301 C\n0.643512 0.928311 0.000075 C\n0.284798 0.356488 0.000075 C\n0.071689 0.715202 0.000075 C\n0.666667 0.333333 0.455594 S\n0.666667 0.333333 0.050785 Cl\n0.809925 0.971093 0.001261 O\n0.161167 0.190075 0.001261 O\n0.028907 0.838833 0.001261 O\n0.490422 0.302844 0.484960 O\n0.812422 0.509578 0.484960 O\n0.697156 0.187578 0.484960 O\n0.753685 0.705846 0.209649 O\n0.952161 0.246315 0.209649 O\n0.294154 0.047839 0.209649 O\n0.752990 0.715039 0.793888 O\n0.962049 0.247010 0.793888 O\n0.284961 0.037951 0.793888 O\n0.339430 0.438431 0.102789 O\n0.099001 0.660570 0.102789 O\n0.561569 0.900999 0.102789 O\n0.345858 0.433573 0.896577 O\n0.087715 0.654142 0.896577 O\n0.566427 0.912285 0.896577 O\n0.534734 0.643417 0.345043 O\n0.108683 0.465266 0.345043 O\n0.356583 0.891317 0.345043 O\n0.534964 0.646925 0.655734 O\n0.111962 0.465036 0.655734 O\n0.353075 0.888038 0.655734 O\n0.774249 0.910549 0.338581 O\n0.136300 0.225751 0.338581 O\n0.089451 0.863700 0.338581 O\n0.775605 0.913273 0.658021 O\n0.137668 0.224395 0.658021 O\n0.086727 0.862332 0.658021 O\n0.666667 0.333333 0.706290 F\n",
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"formula_full": "Na15 Y2 C9 S1 Cl1 O30 F1",
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"updated_at": "2021-11-28T01:34:28.453000Z",
"spacegroup": 143
},
{
"id": "mp-1201766",
"created_at": "2022-09-04T14:39:59.327903Z",
"structure_string": "Na2 Cu2 H56 C2 S12 N8 O28\n1.0\n15.644135 0.000000 0.000000\n0.000000 6.718798 0.000000\n0.000000 6.063126 10.994284\nNa Cu H C S N O\n2 2 56 2 12 8 28\ndirect\n0.878695 0.198557 0.044479 Na\n0.121305 0.198557 0.544479 Na\n0.694422 0.498522 0.500226 Cu\n0.305578 0.498522 0.000226 Cu\n0.910795 0.606143 0.798821 H\n0.089205 0.606143 0.298821 H\n0.955945 0.633945 0.914641 H\n0.044055 0.633945 0.414641 H\n0.917131 0.865839 0.788287 H\n0.082869 0.865839 0.288287 H\n0.006956 0.731370 0.777857 H\n0.993044 0.731370 0.277857 H\n0.729407 0.043906 0.295463 H\n0.270593 0.043906 0.795463 H\n0.728186 0.293805 0.297333 H\n0.271814 0.293805 0.797333 H\n0.732251 0.046020 0.430671 H\n0.267749 0.046020 0.930671 H\n0.640281 0.122593 0.345880 H\n0.359719 0.122593 0.845880 H\n0.605790 0.862660 0.029628 H\n0.394210 0.862660 0.529628 H\n0.691298 0.982503 0.062394 H\n0.308702 0.982503 0.562394 H\n0.656716 0.091422 0.916693 H\n0.343284 0.091422 0.416693 H\n0.596800 0.119209 0.021055 H\n0.403200 0.119209 0.521055 H\n0.656490 0.872678 0.643540 H\n0.343510 0.872678 0.143540 H\n0.562591 0.000750 0.645305 H\n0.437409 0.000750 0.145305 H\n0.560145 0.761009 0.633451 H\n0.439855 0.761009 0.133451 H\n0.590763 0.747645 0.766166 H\n0.409237 0.747645 0.266166 H\n0.066927 0.289984 0.973660 H\n0.933073 0.289984 0.473660 H\n0.985046 0.994925 0.902683 H\n0.014954 0.994925 0.402683 H\n0.084765 0.923211 0.982031 H\n0.915235 0.923211 0.482031 H\n0.076988 0.166014 0.833388 H\n0.923012 0.166014 0.333388 H\n0.936149 0.561866 0.124884 H\n0.063851 0.561866 0.624884 H\n0.020228 0.444881 0.117867 H\n0.979772 0.444881 0.617867 H\n0.725607 0.523909 0.950791 H\n0.274393 0.523909 0.450791 H\n0.778546 0.548642 0.047243 H\n0.221454 0.548642 0.547243 H\n0.793826 0.768830 0.627025 H\n0.206174 0.768830 0.127025 H\n0.791857 0.004031 0.628350 H\n0.208143 0.004031 0.128350 H\n0.464605 0.316718 0.844350 H\n0.535395 0.316718 0.344350 H\n0.485177 0.197448 0.766430 H\n0.514823 0.197448 0.266430 H\n0.043379 0.064218 0.920182 C\n0.956621 0.064218 0.420182 C\n0.577802 0.603559 0.389377 S\n0.422198 0.603559 0.889377 S\n0.691032 0.320656 0.701324 S\n0.308968 0.320656 0.201324 S\n0.823374 0.567468 0.417851 S\n0.176626 0.567468 0.917851 S\n0.475984 0.505568 0.508793 S\n0.524016 0.505568 0.008793 S\n0.817175 0.265762 0.755665 S\n0.182825 0.265762 0.255665 S\n0.812497 0.722655 0.232480 S\n0.187503 0.722655 0.732480 S\n0.948011 0.709652 0.820843 N\n0.051989 0.709652 0.320843 N\n0.707761 0.125382 0.342659 N\n0.292239 0.125382 0.842659 N\n0.638125 0.013334 0.007128 N\n0.361875 0.013334 0.507128 N\n0.592375 0.846355 0.671708 N\n0.407625 0.846355 0.171708 N\n0.477257 0.628607 0.580296 O\n0.522743 0.628607 0.080296 O\n0.398242 0.565348 0.430673 O\n0.601758 0.565348 0.930673 O\n0.479864 0.254669 0.592174 O\n0.520136 0.254669 0.092174 O\n0.861048 0.491710 0.707166 O\n0.138952 0.491710 0.207166 O\n0.858875 0.132979 0.702644 O\n0.141125 0.132979 0.202644 O\n0.817552 0.139959 0.889498 O\n0.182448 0.139959 0.389498 O\n0.763431 0.579957 0.193597 O\n0.236569 0.579957 0.693597 O\n0.901555 0.761518 0.182114 O\n0.098445 0.761518 0.682114 O\n0.769725 0.948506 0.187734 O\n0.230275 0.948506 0.687734 O\n0.016859 0.202652 0.972240 O\n0.983141 0.202652 0.472240 O\n0.960668 0.469774 0.090207 O\n0.039332 0.469774 0.590207 O\n0.784152 0.510090 0.981276 O\n0.215848 0.510090 0.481276 O\n0.763614 0.915886 0.593702 O\n0.236386 0.915886 0.093702 O\n0.469729 0.165885 0.849096 O\n0.530271 0.165885 0.349096 O\n",
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"volume": 1155.6068049276894,
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"formula_full": "Na2 Cu2 H56 C2 S12 N8 O28",
"formula_reduced": "NaCuH28CS6(N2O7)2",
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"energy": -581.71513342,
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"updated_at": "2021-11-28T01:34:44.477000Z",
"spacegroup": 7
},
{
"id": "mp-698272",
"created_at": "2022-09-04T14:47:22.602220Z",
"structure_string": "Mo12 H32 C16 S4 N8 Cl24 O28\n1.0\n15.309369 0.000000 0.000000\n0.000000 11.035370 0.000000\n0.000000 0.079416 12.610820\nMo H C S N Cl O\n12 32 16 4 8 24 28\ndirect\n0.310691 0.649129 0.572105 Mo\n0.810691 0.350871 0.927895 Mo\n0.689309 0.350871 0.427895 Mo\n0.189309 0.649129 0.072105 Mo\n0.107729 0.758311 0.571086 Mo\n0.607729 0.241689 0.928914 Mo\n0.892271 0.241689 0.428914 Mo\n0.392271 0.758311 0.071086 Mo\n0.281669 0.947849 0.551078 Mo\n0.781669 0.052151 0.948922 Mo\n0.718331 0.052151 0.448922 Mo\n0.218331 0.947849 0.051078 Mo\n0.244055 0.210692 0.753865 H\n0.744055 0.789308 0.746135 H\n0.755945 0.789308 0.246135 H\n0.255945 0.210692 0.253865 H\n0.236839 0.223872 0.892156 H\n0.736839 0.776128 0.607844 H\n0.763161 0.776128 0.107844 H\n0.263161 0.223872 0.392156 H\n0.036608 0.393853 0.878197 H\n0.536608 0.606147 0.621803 H\n0.963392 0.606147 0.121803 H\n0.463392 0.393853 0.378197 H\n0.125198 0.361664 0.961766 H\n0.625198 0.638336 0.538234 H\n0.874802 0.638336 0.038234 H\n0.374802 0.361664 0.461766 H\n0.140765 0.451655 0.392025 H\n0.640765 0.548345 0.107975 H\n0.859235 0.548345 0.607975 H\n0.359235 0.451655 0.892025 H\n0.077850 0.031168 0.351256 H\n0.577850 0.968832 0.148744 H\n0.922150 0.968832 0.648744 H\n0.422150 0.031168 0.851256 H\n0.480512 0.806694 0.366873 H\n0.980512 0.193306 0.133127 H\n0.519488 0.193306 0.633127 H\n0.019488 0.806694 0.866873 H\n0.093064 0.194129 0.660171 H\n0.593064 0.805871 0.839829 H\n0.906936 0.805871 0.339829 H\n0.406936 0.194129 0.160171 H\n0.160876 0.526135 0.445065 C\n0.660876 0.473865 0.054935 C\n0.839124 0.473865 0.554935 C\n0.339124 0.526135 0.945065 C\n0.113018 0.976673 0.411346 C\n0.613018 0.023327 0.088654 C\n0.886982 0.023327 0.588654 C\n0.386982 0.976673 0.911346 C\n0.425165 0.806323 0.422746 C\n0.925165 0.193677 0.077254 C\n0.574835 0.193677 0.577254 C\n0.074835 0.806323 0.922746 C\n0.135879 0.300458 0.808361 C\n0.635879 0.699542 0.691639 C\n0.864121 0.699542 0.191639 C\n0.364121 0.300458 0.308361 C\n0.084279 0.313156 0.683813 S\n0.584279 0.686844 0.816187 S\n0.915721 0.686844 0.316187 S\n0.415721 0.313156 0.183813 S\n0.210578 0.240922 0.819077 N\n0.710578 0.759078 0.680923 N\n0.789422 0.759078 0.180923 N\n0.289422 0.240922 0.319077 N\n0.097106 0.355990 0.888458 N\n0.597106 0.644010 0.611542 N\n0.902894 0.644010 0.111542 N\n0.402894 0.355990 0.388458 N\n0.152512 0.945107 0.678026 Cl\n0.652512 0.054893 0.821974 Cl\n0.847488 0.054893 0.321974 Cl\n0.347488 0.945107 0.178026 Cl\n0.371502 0.818027 0.683518 Cl\n0.871502 0.181973 0.816482 Cl\n0.628498 0.181973 0.316482 Cl\n0.128498 0.818027 0.183518 Cl\n0.190743 0.617999 0.703259 Cl\n0.690743 0.382001 0.796741 Cl\n0.809257 0.382001 0.296741 Cl\n0.309257 0.617999 0.203259 Cl\n0.402792 0.494991 0.645060 Cl\n0.902792 0.505009 0.854940 Cl\n0.597208 0.505009 0.354940 Cl\n0.097208 0.494991 0.145060 Cl\n0.964579 0.734730 0.650046 Cl\n0.464579 0.265270 0.849954 Cl\n0.035421 0.265270 0.349954 Cl\n0.535421 0.734730 0.150046 Cl\n0.329106 0.151585 0.604053 Cl\n0.829106 0.848415 0.895947 Cl\n0.670894 0.848415 0.395947 Cl\n0.170894 0.151585 0.104053 Cl\n0.235567 0.775078 0.516136 O\n0.735567 0.224922 0.983864 O\n0.764433 0.224922 0.483864 O\n0.264433 0.775078 0.016136 O\n0.241591 0.525449 0.473519 O\n0.741591 0.474551 0.026481 O\n0.758409 0.474551 0.526481 O\n0.258409 0.525449 0.973519 O\n0.101589 0.600231 0.470670 O\n0.601589 0.399769 0.029330 O\n0.898411 0.399769 0.529330 O\n0.398411 0.600231 0.970670 O\n0.072125 0.885325 0.448988 O\n0.572125 0.114675 0.051012 O\n0.927875 0.114675 0.551012 O\n0.427875 0.885325 0.948988 O\n0.189048 0.015279 0.435445 O\n0.689048 0.984721 0.064555 O\n0.810952 0.984721 0.564555 O\n0.310952 0.015279 0.935445 O\n0.389621 0.906766 0.444079 O\n0.889621 0.093234 0.055921 O\n0.610379 0.093234 0.555921 O\n0.110379 0.906766 0.944079 O\n0.404392 0.700329 0.459106 O\n0.904392 0.299671 0.040894 O\n0.595608 0.299671 0.540894 O\n0.095608 0.700329 0.959106 O\n",
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"volume_molar": 10.347054438089888,
"formula_full": "Mo12 H32 C16 S4 N8 Cl24 O28",
"formula_reduced": "Mo3H8C4SN2Cl6O7",
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"energy": -780.22228888,
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"updated_at": "2021-11-28T01:38:02.206000Z",
"spacegroup": 14
},
{
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},
{
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{
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{
"id": "mp-1227599",
"created_at": "2022-09-04T14:43:38.681543Z",
"structure_string": "Cd4 H36 C12 S4 Br4 Cl8 O4\n1.0\n6.949878 0.000000 0.000000\n0.000000 10.764870 0.000000\n0.000000 0.000000 13.925994\nCd H C S Br Cl O\n4 36 12 4 4 8 4\ndirect\n0.898363 0.250336 0.999920 Cd\n0.398363 0.249664 0.000080 Cd\n0.101637 0.750336 0.500080 Cd\n0.601637 0.749664 0.499920 Cd\n0.990911 0.119963 0.610437 H\n0.490911 0.380037 0.389563 H\n0.009089 0.619963 0.889563 H\n0.509089 0.880037 0.110437 H\n0.009129 0.880053 0.889360 H\n0.509129 0.619947 0.110640 H\n0.990871 0.380053 0.610640 H\n0.490871 0.119947 0.389360 H\n0.872454 0.125380 0.727221 H\n0.372454 0.374620 0.272779 H\n0.127546 0.625380 0.772779 H\n0.627546 0.874620 0.227221 H\n0.127343 0.874728 0.772750 H\n0.627343 0.625272 0.227250 H\n0.872657 0.374728 0.727250 H\n0.372657 0.125272 0.272750 H\n0.551665 0.249583 0.757144 H\n0.051665 0.250417 0.242856 H\n0.448335 0.749583 0.742856 H\n0.948335 0.750417 0.257144 H\n0.431059 0.165290 0.661423 H\n0.931059 0.334710 0.338577 H\n0.568941 0.665290 0.838577 H\n0.068941 0.834710 0.161423 H\n0.569151 0.833885 0.838684 H\n0.069151 0.666115 0.161316 H\n0.430849 0.333885 0.661316 H\n0.930849 0.166115 0.338684 H\n0.768440 0.036932 0.628722 H\n0.268440 0.463068 0.371278 H\n0.231560 0.536932 0.871278 H\n0.731560 0.963068 0.128722 H\n0.231981 0.962974 0.871442 H\n0.731981 0.537026 0.128558 H\n0.768019 0.462974 0.628558 H\n0.268019 0.037026 0.371442 H\n0.853059 0.118946 0.648852 C\n0.353059 0.381054 0.351148 C\n0.146941 0.618946 0.851148 C\n0.646941 0.881054 0.148852 C\n0.147197 0.881103 0.851071 C\n0.647197 0.618897 0.148929 C\n0.852803 0.381103 0.648929 C\n0.352803 0.118897 0.351071 C\n0.510553 0.249571 0.680579 C\n0.010553 0.250429 0.319421 C\n0.489447 0.749571 0.819421 C\n0.989447 0.750429 0.180579 C\n0.721801 0.249971 0.610799 S\n0.221801 0.250029 0.389201 S\n0.278199 0.749971 0.889201 S\n0.778199 0.750029 0.110799 S\n0.148438 0.428027 0.085233 Br\n0.648438 0.071973 0.914767 Br\n0.851562 0.928027 0.414767 Br\n0.351562 0.571973 0.585233 Br\n0.852477 0.588364 0.420882 Cl\n0.352477 0.911636 0.579118 Cl\n0.147523 0.088364 0.079118 Cl\n0.647523 0.411636 0.920882 Cl\n0.146553 0.251872 0.854855 Cl\n0.646553 0.248128 0.145145 Cl\n0.853447 0.751872 0.645145 Cl\n0.353447 0.748128 0.354855 Cl\n0.683672 0.250317 0.508121 O\n0.183672 0.249683 0.491879 O\n0.316328 0.750317 0.991879 O\n0.816328 0.749683 0.008121 O\n",
"nsites": 72,
"nelements": 7,
"elements": [
"Cd",
"H",
"C",
"S",
"Br",
"Cl",
"O"
],
"chemical_system": "Br-C-Cd-Cl-H-O-S",
"density": 2.2720671199765095,
"density_atomic": 0.06910672662618574,
"volume": 1041.8667402590872,
"volume_molar": 8.714261337503586,
"formula_full": "Cd4 H36 C12 S4 Br4 Cl8 O4",
"formula_reduced": "CdH9C3SBrCl2O",
"formula_anonymous": "ABCDE2F3G9",
"energy": -333.64720125,
"energy_per_atom": -4.63398890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.85120125,
"band_gap": 3.7859,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.439000Z",
"spacegroup": 19
},
{
"id": "mp-1204309",
"created_at": "2022-09-04T14:43:40.751140Z",
"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
"nsites": 84,
"nelements": 7,
"elements": [
"Sb",
"H",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-S-Sb",
"density": 2.2975331064806603,
"density_atomic": 0.054851845698692364,
"volume": 1531.397876042711,
"volume_molar": 10.978920915588377,
"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
"formula_reduced": "SbH8C2S2Br3N4O",
"formula_anonymous": "ABC2D2E3F4G8",
"energy": -438.39017466000007,
"energy_per_atom": -5.218930650714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -419.43417466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9930821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.416000Z",
"spacegroup": 64
}
]
}