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{
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"formula_full": "Si4 B2 H36 C62 S2 O6 F46",
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"updated_at": "2021-11-28T01:35:56.528000Z",
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{
"id": "mp-1227900",
"created_at": "2022-09-04T14:40:43.358401Z",
"structure_string": "Ba1 Li1 Mg2 Al1 Si3 O10 F2\n1.0\n5.307475 0.000000 0.000000\n-2.645108 4.613770 0.000000\n-0.836582 -1.629474 10.131744\nBa Li Mg Al Si O F\n1 1 2 1 3 10 2\ndirect\n0.991104 0.991399 0.973505 Ba\n0.492289 0.498945 0.505758 Li\n0.168113 0.834958 0.502954 Mg\n0.839019 0.170564 0.502151 Mg\n0.258408 0.591651 0.767534 Al\n0.595715 0.259167 0.778551 Si\n0.741956 0.408174 0.229246 Si\n0.409024 0.745702 0.229362 Si\n0.487280 0.477643 0.844493 O\n0.535521 0.535922 0.164347 O\n0.942411 0.414344 0.846673 O\n0.424416 0.960985 0.847441 O\n0.053265 0.569868 0.162100 O\n0.569648 0.052450 0.160326 O\n0.194219 0.535759 0.599754 O\n0.541388 0.196661 0.619189 O\n0.799007 0.458732 0.385516 O\n0.464952 0.811908 0.385809 O\n0.873975 0.875834 0.603597 F\n0.118288 0.109336 0.391694 F\n",
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},
{
"id": "mp-1235507",
"created_at": "2022-09-04T14:40:31.070442Z",
"structure_string": "Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7\n1.0\n3.946281 0.076258 0.079396\n0.069040 4.345103 0.184971\n0.227390 0.544342 12.284561\nBa Sr Li Nd Tl Cu O\n1 1 1 1 1 2 7\ndirect\n0.510406 0.577640 0.812991 Ba\n0.456666 0.483310 0.220365 Sr\n0.243632 0.170177 0.455943 Li\n0.612849 0.626031 0.523041 Nd\n0.982302 0.074189 0.011995 Tl\n0.033111 0.100841 0.654909 Cu\n0.935676 0.943773 0.327167 Cu\n0.528655 0.114506 0.598434 O\n0.067224 0.607050 0.636691 O\n0.434563 0.919656 0.355472 O\n0.933313 0.412017 0.376297 O\n0.992189 0.033147 0.833821 O\n0.951933 0.829170 0.169002 O\n0.467482 0.356159 0.018665 O\n",
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{
"id": "mp-1199489",
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"structure_string": "Cs2 Ag2 H24 C8 S8 N4 O16\n1.0\n2.851806 10.192353 0.000000\n-2.851806 10.192353 0.000000\n0.000000 7.898483 15.030208\nCs Ag H C S N O\n2 2 24 8 8 4 16\ndirect\n0.835413 0.164587 0.750000 Cs\n0.164587 0.835413 0.250000 Cs\n0.000000 0.000000 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n0.638191 0.752846 0.525962 H\n0.247153 0.361809 0.974038 H\n0.361809 0.247153 0.474038 H\n0.752847 0.638191 0.025962 H\n0.477814 0.724184 0.549784 H\n0.275816 0.522186 0.950216 H\n0.522186 0.275816 0.450216 H\n0.724184 0.477814 0.049784 H\n0.500795 0.851872 0.440132 H\n0.148128 0.499205 0.059868 H\n0.499205 0.148128 0.559868 H\n0.851872 0.500795 0.940132 H\n0.869683 0.494507 0.190062 H\n0.505493 0.130317 0.309938 H\n0.130317 0.505493 0.809938 H\n0.494507 0.869683 0.690062 H\n0.124705 0.207307 0.252594 H\n0.792693 0.875295 0.247406 H\n0.875295 0.792693 0.747406 H\n0.207307 0.124705 0.752594 H\n0.969457 0.487139 0.256259 H\n0.512861 0.030543 0.243741 H\n0.030543 0.512861 0.743741 H\n0.487139 0.969457 0.756259 H\n0.591411 0.720031 0.499346 C\n0.279969 0.408589 0.000654 C\n0.408589 0.279969 0.500654 C\n0.720031 0.591411 0.999346 C\n0.948224 0.407084 0.250633 C\n0.592916 0.051776 0.249367 C\n0.051776 0.592916 0.749367 C\n0.407084 0.948224 0.750633 C\n0.881827 0.419236 0.469785 S\n0.580764 0.118173 0.030215 S\n0.118173 0.580764 0.530215 S\n0.419236 0.881827 0.969785 S\n0.730141 0.473240 0.340373 S\n0.526760 0.269859 0.159627 S\n0.269859 0.526760 0.659627 S\n0.473240 0.730141 0.840373 S\n0.837499 0.338799 0.433904 N\n0.661201 0.162501 0.066096 N\n0.162501 0.661201 0.566096 N\n0.338799 0.837499 0.933904 N\n0.987211 0.251722 0.551614 O\n0.748278 0.012789 0.948386 O\n0.012789 0.748278 0.448386 O\n0.251722 0.987211 0.051614 O\n0.021208 0.426451 0.400552 O\n0.573549 0.978792 0.099448 O\n0.978792 0.573549 0.599448 O\n0.426451 0.021208 0.900552 O\n0.718457 0.352697 0.331052 O\n0.647303 0.281543 0.168948 O\n0.281543 0.647303 0.668948 O\n0.352697 0.718457 0.831052 O\n0.501090 0.739774 0.337488 O\n0.260226 0.498910 0.162512 O\n0.498910 0.260226 0.662512 O\n0.739774 0.501090 0.837488 O\n",
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"formula_full": "Cs2 Ag2 H24 C8 S8 N4 O16",
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"spacegroup": 15
},
{
"id": "mp-1223113",
"created_at": "2022-09-04T14:39:16.659975Z",
"structure_string": "Na4 Nb4 C16 S8 N6 Cl2 O38\n1.0\n10.748706 0.000000 0.000000\n-5.292217 10.078963 0.000000\n-0.890695 -2.652333 13.033735\nNa Nb C S N Cl O\n4 4 16 8 6 2 38\ndirect\n0.174329 0.775241 0.334851 Na\n0.825671 0.224759 0.665149 Na\n0.165460 0.570790 0.716893 Na\n0.834540 0.429210 0.283107 Na\n0.463892 0.634156 0.014934 Nb\n0.536108 0.365844 0.985066 Nb\n0.323932 0.411317 0.505304 Nb\n0.676068 0.588683 0.494696 Nb\n0.556973 0.879070 0.923168 C\n0.443027 0.120930 0.076832 C\n0.435426 0.763246 0.841469 C\n0.564574 0.236754 0.158531 C\n0.408240 0.743378 0.214721 C\n0.591760 0.256622 0.785279 C\n0.138840 0.255269 0.642860 C\n0.861160 0.744731 0.357140 C\n0.179180 0.154773 0.580981 C\n0.820820 0.845227 0.419019 C\n0.062999 0.356012 0.372723 C\n0.937001 0.643988 0.627277 C\n0.269824 0.688097 0.136635 C\n0.730176 0.311903 0.863365 C\n0.125564 0.506076 0.426806 C\n0.874436 0.493924 0.573194 C\n0.522335 0.628605 0.620620 S\n0.477665 0.371395 0.379380 S\n0.636861 0.585703 0.908230 S\n0.363139 0.414297 0.091770 S\n0.692815 0.621762 0.063267 S\n0.307185 0.378238 0.936733 S\n0.546203 0.462382 0.632978 S\n0.453797 0.537618 0.367022 S\n0.061175 0.813230 0.964019 N\n0.938825 0.186770 0.035981 N\n0.620315 0.956847 0.557881 N\n0.379685 0.043153 0.442119 N\n0.096268 0.045532 0.238122 N\n0.903732 0.954468 0.761878 N\n0.225993 0.972656 0.815751 Cl\n0.774007 0.027344 0.184249 Cl\n0.392143 0.781151 0.760799 O\n0.607857 0.218849 0.239201 O\n0.162446 0.686416 0.164840 O\n0.837554 0.313584 0.835160 O\n0.506718 0.725880 0.173928 O\n0.493282 0.274120 0.826072 O\n0.041764 0.531906 0.873919 O\n0.958236 0.468094 0.126081 O\n0.269849 0.214074 0.518158 O\n0.730151 0.785926 0.481842 O\n0.619647 0.995867 0.914353 O\n0.380353 0.004133 0.085647 O\n0.044000 0.223164 0.695429 O\n0.956000 0.776836 0.304571 O\n0.129279 0.037511 0.589405 O\n0.870721 0.962489 0.410595 O\n0.070935 0.574731 0.401186 O\n0.929065 0.425269 0.598814 O\n0.234481 0.547546 0.496559 O\n0.765519 0.452454 0.503441 O\n0.280077 0.639228 0.044001 O\n0.719923 0.360772 0.955999 O\n0.628016 0.953409 0.648422 O\n0.371984 0.046591 0.351578 O\n0.383963 0.644204 0.868163 O\n0.616037 0.355796 0.131837 O\n0.144132 0.303218 0.398099 O\n0.855868 0.696782 0.601901 O\n0.580220 0.830434 0.005125 O\n0.419780 0.169566 0.994875 O\n0.315013 0.955257 0.489331 O\n0.684987 0.044743 0.510669 O\n0.412038 0.788373 0.305462 O\n0.587962 0.211627 0.694538 O\n0.950243 0.297457 0.313988 O\n0.049757 0.702543 0.686012 O\n0.215549 0.382781 0.628861 O\n0.784451 0.617219 0.371139 O\n",
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"updated_at": "2021-11-28T01:37:14.259000Z",
"spacegroup": 14
},
{
"id": "mp-1198643",
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"structure_string": "Zn4 H48 C12 Se4 S12 N24 O16\n1.0\n7.985730 0.000000 0.000000\n0.000000 11.453378 0.000000\n0.000000 0.000000 15.984837\nZn H C Se S N O\n4 48 12 4 12 24 16\ndirect\n0.661095 0.937380 0.921226 Zn\n0.338905 0.062620 0.421226 Zn\n0.661095 0.562620 0.421226 Zn\n0.338905 0.437380 0.921226 Zn\n0.306048 0.149669 0.721452 H\n0.693952 0.850331 0.221452 H\n0.306048 0.350331 0.221452 H\n0.693952 0.649669 0.721452 H\n0.163706 0.034801 0.708983 H\n0.836294 0.965199 0.208983 H\n0.163706 0.465199 0.208983 H\n0.836294 0.534801 0.708983 H\n0.203056 0.857700 0.778260 H\n0.796944 0.142300 0.278260 H\n0.203056 0.642300 0.278260 H\n0.796944 0.357700 0.778260 H\n0.351211 0.853944 0.860975 H\n0.648789 0.146056 0.360975 H\n0.351211 0.646056 0.360975 H\n0.648789 0.353944 0.860975 H\n0.920801 0.087226 0.856732 H\n0.079199 0.912774 0.356732 H\n0.920801 0.412774 0.356732 H\n0.079199 0.587226 0.856732 H\n0.024808 0.218661 0.876262 H\n0.975192 0.781339 0.376262 H\n0.024808 0.281339 0.376262 H\n0.975192 0.718661 0.876262 H\n0.977174 0.215349 0.095793 H\n0.022826 0.784651 0.595793 H\n0.977174 0.284651 0.595793 H\n0.022826 0.715349 0.095793 H\n0.061406 0.288779 0.009691 H\n0.938594 0.711221 0.509691 H\n0.061406 0.211221 0.509691 H\n0.938594 0.788779 0.009691 H\n0.281403 0.880544 0.183884 H\n0.718597 0.119456 0.683884 H\n0.281403 0.619456 0.683884 H\n0.718597 0.380544 0.183884 H\n0.398230 0.755142 0.155637 H\n0.601770 0.244858 0.655637 H\n0.398230 0.744858 0.655637 H\n0.601770 0.255142 0.155637 H\n0.400750 0.035276 0.002271 H\n0.599250 0.964724 0.502271 H\n0.400750 0.464724 0.502271 H\n0.599250 0.535276 0.002271 H\n0.314814 0.048647 0.101727 H\n0.685186 0.951353 0.601727 H\n0.314814 0.451353 0.601727 H\n0.685186 0.548647 0.101727 H\n0.349132 0.005357 0.794757 C\n0.650868 0.994643 0.294757 C\n0.349132 0.494643 0.294757 C\n0.650868 0.505357 0.794757 C\n0.932756 0.138223 0.980892 C\n0.067244 0.861777 0.480892 C\n0.932756 0.361777 0.480892 C\n0.067244 0.638223 0.980892 C\n0.398981 0.884624 0.069296 C\n0.601019 0.115376 0.569296 C\n0.398981 0.615376 0.569296 C\n0.601019 0.384624 0.069296 C\n0.851311 0.873533 0.747351 Se\n0.148689 0.126467 0.247351 Se\n0.851311 0.626467 0.247351 Se\n0.148689 0.373533 0.747351 Se\n0.503258 0.077181 0.851347 S\n0.496742 0.922819 0.351347 S\n0.503258 0.422819 0.351347 S\n0.496742 0.577181 0.851347 S\n0.827475 0.021578 0.025182 S\n0.172525 0.978422 0.525182 S\n0.827475 0.478422 0.525182 S\n0.172525 0.521578 0.025182 S\n0.509576 0.799505 0.998376 S\n0.490424 0.200495 0.498376 S\n0.509576 0.700495 0.498376 S\n0.490424 0.299505 0.998376 S\n0.273390 0.065124 0.733868 N\n0.726610 0.934876 0.233868 N\n0.273390 0.434876 0.233868 N\n0.726610 0.565124 0.733868 N\n0.301776 0.895949 0.810547 N\n0.698224 0.104051 0.310547 N\n0.301776 0.604051 0.310547 N\n0.698224 0.395949 0.810547 N\n0.954075 0.150418 0.898737 N\n0.045925 0.849582 0.398737 N\n0.954075 0.349582 0.398737 N\n0.045925 0.650418 0.898737 N\n0.995168 0.219702 0.032422 N\n0.004832 0.780298 0.532422 N\n0.995168 0.280298 0.532422 N\n0.004832 0.719702 0.032422 N\n0.351946 0.834800 0.140975 N\n0.648054 0.165200 0.640975 N\n0.351946 0.665200 0.640975 N\n0.648054 0.334800 0.140975 N\n0.354111 0.994900 0.053960 N\n0.645889 0.005100 0.553960 N\n0.354111 0.505100 0.553960 N\n0.645889 0.494900 0.053960 N\n0.820075 0.841008 0.851185 O\n0.179925 0.158992 0.351185 O\n0.820075 0.658992 0.351185 O\n0.179925 0.341008 0.851185 O\n0.024682 0.800995 0.719627 O\n0.975318 0.199005 0.219627 O\n0.024682 0.699005 0.219627 O\n0.975318 0.300995 0.719627 O\n0.881896 0.017370 0.739085 O\n0.118104 0.982630 0.239085 O\n0.881896 0.482630 0.239085 O\n0.118104 0.517370 0.739085 O\n0.687086 0.828813 0.691671 O\n0.312914 0.171187 0.191671 O\n0.687086 0.671187 0.191671 O\n0.312914 0.328813 0.691671 O\n",
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],
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"volume_molar": 7.337127820458644,
"formula_full": "Zn4 H48 C12 Se4 S12 N24 O16",
"formula_reduced": "ZnH12C3SeS3(N3O2)2",
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"updated_at": "2021-11-28T01:37:40.405000Z",
"spacegroup": 29
},
{
"id": "mp-1223630",
"created_at": "2022-09-04T14:47:09.735767Z",
"structure_string": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18\n1.0\n-5.389693 0.000000 0.000000\n-0.001191 -7.134547 0.000000\n1.170731 3.549400 10.246633\nK Ba Na Ti Fe Si O\n1 1 2 3 1 4 18\ndirect\n0.738204 0.719069 0.436334 K\n0.259689 0.279229 0.556774 Ba\n0.001155 0.002023 0.001407 Na\n0.500543 0.743992 0.000618 Na\n0.298407 0.865422 0.715921 Ti\n0.700658 0.149804 0.282966 Ti\n0.001765 0.503493 0.001376 Ti\n0.499594 0.277580 0.999581 Fe\n0.804208 0.580534 0.726715 Si\n0.790450 0.142216 0.723789 Si\n0.210689 0.422556 0.277626 Si\n0.195786 0.852555 0.275098 Si\n0.847763 0.646820 0.885808 O\n0.798626 0.221727 0.882899 O\n0.202697 0.343089 0.117617 O\n0.152895 0.760639 0.115061 O\n0.725741 0.501895 0.090664 O\n0.273196 0.408071 0.905288 O\n0.783907 0.331518 0.663599 O\n0.215786 0.668091 0.336563 O\n0.040842 0.644908 0.665952 O\n0.031474 0.021594 0.666109 O\n0.972773 0.351754 0.334707 O\n0.962696 0.984368 0.335478 O\n0.344635 0.977149 0.884289 O\n0.652578 0.095399 0.114279 O\n0.536502 0.647886 0.673499 O\n0.529165 0.016913 0.654508 O\n0.468055 0.359503 0.347433 O\n0.459521 0.980204 0.328041 O\n",
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],
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"formula_full": "K1 Ba1 Na2 Ti3 Fe1 Si4 O18",
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{
"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",
"nsites": 124,
"nelements": 7,
"elements": [
"Mo",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O-S",
"density": 2.271859026623043,
"density_atomic": 0.05820149875534736,
"volume": 2130.5293274532264,
"volume_molar": 10.347054438089888,
"formula_full": "Mo12 H32 C16 S4 N8 Cl24 O28",
"formula_reduced": "Mo3H8C4SN2Cl6O7",
"formula_anonymous": "AB2C3D4E6F7G8",
"energy": -780.22228888,
"energy_per_atom": -6.2921152329032255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -702.92628888,
"band_gap": 3.2427,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0011682,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.206000Z",
"spacegroup": 14
}
]
}