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{
"id": "mp-1203951",
"created_at": "2022-09-04T14:44:22.598926Z",
"structure_string": "Mo8 H72 C24 N4 Cl4 O28\n1.0\n9.124415 0.000000 0.000000\n0.000000 11.482364 0.000000\n-2.302868 0.000000 15.713140\nMo H C N Cl O\n8 72 24 4 4 28\ndirect\n0.851049 0.213394 0.545016 Mo\n0.148951 0.713394 0.954984 Mo\n0.148951 0.786606 0.454984 Mo\n0.851049 0.286606 0.045016 Mo\n0.072688 0.991959 0.619138 Mo\n0.927312 0.491959 0.880862 Mo\n0.927312 0.008041 0.380862 Mo\n0.072688 0.508041 0.119138 Mo\n0.761608 0.853342 0.517842 H\n0.238392 0.353342 0.982158 H\n0.238392 0.146658 0.482158 H\n0.761608 0.646658 0.017842 H\n0.692447 0.964556 0.580982 H\n0.307553 0.464556 0.919018 H\n0.307553 0.035444 0.419018 H\n0.692447 0.535444 0.080982 H\n0.638500 0.963393 0.467904 H\n0.361500 0.463393 0.032096 H\n0.361500 0.036607 0.532096 H\n0.638500 0.536607 0.967904 H\n0.887846 0.278147 0.312126 H\n0.112154 0.778147 0.187874 H\n0.112154 0.721853 0.687874 H\n0.887846 0.221853 0.812126 H\n0.983941 0.353058 0.402932 H\n0.016059 0.853058 0.097068 H\n0.016059 0.646942 0.597068 H\n0.983941 0.146942 0.902932 H\n0.080849 0.252393 0.344172 H\n0.919151 0.752393 0.155828 H\n0.919151 0.747607 0.655828 H\n0.080849 0.247607 0.844172 H\n0.575844 0.733605 0.848342 H\n0.424156 0.233605 0.651658 H\n0.424156 0.266395 0.151658 H\n0.575844 0.766395 0.348342 H\n0.496822 0.796477 0.748611 H\n0.503178 0.296477 0.751389 H\n0.503178 0.203523 0.251389 H\n0.496822 0.703523 0.248611 H\n0.694088 0.777355 0.773390 H\n0.305912 0.277355 0.726610 H\n0.305912 0.222645 0.226610 H\n0.694088 0.722645 0.273390 H\n0.476970 0.032686 0.901544 H\n0.523030 0.532686 0.598456 H\n0.523030 0.967314 0.098456 H\n0.476970 0.467314 0.401544 H\n0.371667 0.940276 0.823901 H\n0.628333 0.440276 0.676099 H\n0.628333 0.059724 0.176099 H\n0.371667 0.559724 0.323901 H\n0.452038 0.881054 0.924645 H\n0.547962 0.381054 0.575355 H\n0.547962 0.118946 0.075355 H\n0.452038 0.618946 0.424645 H\n0.746974 0.492877 0.435386 H\n0.253026 0.992877 0.064614 H\n0.253026 0.507123 0.564614 H\n0.746974 0.007123 0.935386 H\n0.836096 0.604278 0.381651 H\n0.163904 0.104278 0.118349 H\n0.163904 0.395722 0.618349 H\n0.836096 0.895722 0.881651 H\n0.716642 0.643609 0.456952 H\n0.283358 0.143609 0.043048 H\n0.283358 0.356391 0.543048 H\n0.716642 0.856391 0.956952 H\n0.730604 0.988591 0.747012 H\n0.269396 0.488591 0.752988 H\n0.269396 0.011409 0.252988 H\n0.730604 0.511409 0.247012 H\n0.531910 0.000074 0.720734 H\n0.468090 0.500074 0.779266 H\n0.468090 0.999926 0.279266 H\n0.531910 0.499926 0.220734 H\n0.630421 0.091799 0.801353 H\n0.369579 0.591799 0.698647 H\n0.369579 0.908201 0.198647 H\n0.630421 0.408201 0.301353 H\n0.729055 0.945326 0.519717 C\n0.270945 0.445326 0.980283 C\n0.270945 0.054674 0.480283 C\n0.729055 0.554674 0.019717 C\n0.975447 0.270933 0.367259 C\n0.024553 0.770933 0.132741 C\n0.024553 0.729067 0.632741 C\n0.975447 0.229067 0.867259 C\n0.592091 0.797244 0.799243 C\n0.407909 0.297244 0.700757 C\n0.407909 0.202756 0.200757 C\n0.592091 0.702756 0.299243 C\n0.466111 0.944533 0.874945 C\n0.533889 0.444533 0.625055 C\n0.533889 0.055467 0.125055 C\n0.466111 0.555467 0.374945 C\n0.735830 0.580544 0.408005 C\n0.264170 0.080544 0.091995 C\n0.264170 0.419456 0.591995 C\n0.735830 0.919456 0.908005 C\n0.626500 0.005565 0.771638 C\n0.373500 0.505565 0.728362 C\n0.373500 0.994435 0.228362 C\n0.626500 0.494435 0.271638 C\n0.605249 0.916576 0.838474 N\n0.394751 0.416576 0.661526 N\n0.394751 0.083424 0.161526 N\n0.605249 0.583424 0.338474 N\n0.620491 0.226225 0.443815 Cl\n0.379509 0.726225 0.056185 Cl\n0.379509 0.773775 0.556185 Cl\n0.620491 0.273775 0.943815 Cl\n0.889554 0.361216 0.543987 O\n0.110446 0.861216 0.956013 O\n0.110446 0.638784 0.456013 O\n0.889554 0.138784 0.043987 O\n0.751959 0.191915 0.628931 O\n0.248041 0.691915 0.871069 O\n0.248041 0.808085 0.371069 O\n0.751959 0.308085 0.128931 O\n0.248443 0.994515 0.678422 O\n0.751557 0.494515 0.821578 O\n0.751557 0.005485 0.321578 O\n0.248443 0.505485 0.178422 O\n0.952909 0.963105 0.691957 O\n0.047091 0.463105 0.808043 O\n0.047091 0.036895 0.308043 O\n0.952909 0.536895 0.191957 O\n0.043950 0.156763 0.598272 O\n0.956050 0.656763 0.901728 O\n0.956050 0.843237 0.401728 O\n0.043950 0.343237 0.098272 O\n0.855008 0.017378 0.510097 O\n0.144992 0.517378 0.989903 O\n0.144992 0.982622 0.489903 O\n0.855008 0.482622 0.010097 O\n0.942649 0.178590 0.422784 O\n0.057351 0.678590 0.077216 O\n0.057351 0.821410 0.577216 O\n0.942649 0.321410 0.922784 O\n",
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"elements": [
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"N",
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],
"chemical_system": "C-Cl-H-Mo-N-O",
"density": 1.7895553124339918,
"density_atomic": 0.08504106995518596,
"volume": 1646.2633886635683,
"volume_molar": 7.081449896118999,
"formula_full": "Mo8 H72 C24 N4 Cl4 O28",
"formula_reduced": "Mo2H18C6NClO7",
"formula_anonymous": "ABC2D6E7F18",
"energy": -827.2419971900001,
"energy_per_atom": -5.9088714085000005,
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"band_gap": 3.1916,
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"total_magnetization": 0.0854688,
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"updated_at": "2021-11-28T01:36:36.007000Z",
"spacegroup": 14
},
{
"id": "mp-1201227",
"created_at": "2022-09-04T14:44:21.924941Z",
"structure_string": "H48 Au2 C32 S4 N6 O8\n1.0\n10.707913 0.000000 0.000000\n-2.406938 10.887318 0.000000\n-1.040997 -4.706481 10.377566\nH Au C S N O\n48 2 32 4 6 8\ndirect\n0.973121 0.619529 0.312710 H\n0.026879 0.380471 0.687290 H\n0.859356 0.455705 0.241041 H\n0.140644 0.544295 0.758959 H\n0.993628 0.491208 0.364456 H\n0.006372 0.508792 0.635544 H\n0.089780 0.299305 0.054819 H\n0.910220 0.700695 0.945181 H\n0.044866 0.285010 0.197475 H\n0.955134 0.714990 0.802525 H\n0.922169 0.270169 0.071432 H\n0.077831 0.729831 0.928568 H\n0.510404 0.514944 0.133030 H\n0.489596 0.485056 0.866970 H\n0.644790 0.546928 0.254859 H\n0.355210 0.453072 0.745141 H\n0.522223 0.388398 0.190450 H\n0.477777 0.611602 0.809550 H\n0.436075 0.730419 0.447403 H\n0.563925 0.269581 0.552597 H\n0.600770 0.742857 0.422969 H\n0.399230 0.257143 0.577031 H\n0.477992 0.735004 0.300379 H\n0.522008 0.264996 0.699621 H\n0.327668 0.013492 0.591244 H\n0.672332 0.986508 0.408756 H\n0.457442 0.030203 0.713252 H\n0.542558 0.969797 0.286748 H\n0.352365 0.865810 0.607973 H\n0.647635 0.134190 0.392027 H\n0.063670 0.920193 0.746523 H\n0.936330 0.079807 0.253477 H\n0.107090 0.942100 0.607292 H\n0.892910 0.057900 0.392708 H\n0.129226 0.798323 0.632185 H\n0.870774 0.201677 0.367815 H\n0.196202 0.134618 0.884973 H\n0.803798 0.865382 0.115027 H\n0.365835 0.187089 0.880516 H\n0.634165 0.812911 0.119484 H\n0.242833 0.168519 0.752066 H\n0.757167 0.831481 0.247934 H\n0.311029 0.827773 0.794927 H\n0.688971 0.172227 0.205073 H\n0.411679 0.994704 0.895205 H\n0.588321 0.005296 0.104795 H\n0.248451 0.944009 0.918354 H\n0.751549 0.055991 0.081646 H\n0.236613 0.013036 0.253229 Au\n0.763387 0.986964 0.746771 Au\n0.163745 0.691003 0.183402 C\n0.836255 0.308997 0.816598 C\n0.123512 0.548937 0.149764 C\n0.876488 0.451063 0.850236 C\n0.331653 0.339136 0.328055 C\n0.668347 0.660864 0.671945 C\n0.382673 0.479686 0.358846 C\n0.617327 0.520314 0.641154 C\n0.257889 0.674257 0.095876 C\n0.742111 0.325743 0.904124 C\n0.214515 0.523554 0.056922 C\n0.785485 0.476446 0.943078 C\n0.249744 0.368102 0.427137 C\n0.750256 0.631898 0.572863 C\n0.301423 0.517060 0.459789 C\n0.698577 0.482940 0.540211 C\n0.962423 0.511561 0.281173 C\n0.037577 0.488439 0.718827 C\n0.023637 0.321244 0.122888 C\n0.976363 0.678756 0.877112 C\n0.540136 0.496785 0.218009 C\n0.459864 0.503215 0.781991 C\n0.497261 0.699542 0.375965 C\n0.502739 0.300458 0.624035 C\n0.358441 0.973003 0.659045 C\n0.641559 0.026997 0.340955 C\n0.131597 0.904804 0.679606 C\n0.868403 0.095196 0.320394 C\n0.268446 0.129708 0.822810 C\n0.731554 0.870292 0.177190 C\n0.312094 0.933295 0.847385 C\n0.687906 0.066705 0.152615 C\n0.121058 0.827833 0.282524 S\n0.878942 0.172167 0.717476 S\n0.353019 0.194408 0.219040 S\n0.646981 0.805592 0.780960 S\n0.040487 0.466484 0.183343 N\n0.959513 0.533516 0.816657 N\n0.467764 0.552911 0.318142 N\n0.532236 0.447089 0.681858 N\n0.267166 0.985061 0.752421 N\n0.732834 0.014939 0.247579 N\n0.338578 0.751821 0.067925 O\n0.661422 0.248179 0.932075 O\n0.241276 0.422957 0.981581 O\n0.758724 0.577043 0.018419 O\n0.172215 0.298975 0.465550 O\n0.827785 0.701025 0.534450 O\n0.283381 0.623233 0.535231 O\n0.716619 0.376767 0.464769 O\n",
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"formula_full": "H48 Au2 C32 S4 N6 O8",
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"updated_at": "2021-11-28T01:36:33.385000Z",
"spacegroup": 2
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{
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"structure_string": "Na2 Ca2 Sc2 Zn2 Si8 O24\n1.0\n9.106773 0.000000 0.000000\n0.000000 5.360913 0.000000\n0.000000 2.558416 9.557819\nNa Ca Sc Zn Si O\n2 2 2 2 8 24\ndirect\n0.552873 0.000000 0.750000 Na\n0.447127 0.000000 0.250000 Na\n0.049537 0.500000 0.250000 Ca\n0.950463 0.500000 0.750000 Ca\n0.646379 0.500000 0.250000 Sc\n0.353621 0.500000 0.750000 Sc\n0.151624 0.000000 0.750000 Zn\n0.848376 0.000000 0.250000 Zn\n0.840724 0.197472 0.539169 Si\n0.840724 0.802528 0.960831 Si\n0.339273 0.700013 0.036816 Si\n0.159276 0.197472 0.039169 Si\n0.339273 0.299987 0.463184 Si\n0.159276 0.802528 0.460831 Si\n0.660727 0.700013 0.536816 Si\n0.660727 0.299987 0.963184 Si\n0.766498 0.095458 0.902241 O\n0.997374 0.209196 0.612357 O\n0.835927 0.283156 0.367888 O\n0.260273 0.589964 0.400378 O\n0.835927 0.716844 0.132112 O\n0.497061 0.700221 0.110110 O\n0.233502 0.095458 0.402241 O\n0.997374 0.790804 0.887643 O\n0.334653 0.775999 0.866909 O\n0.002626 0.209196 0.112357 O\n0.766498 0.904542 0.597759 O\n0.164073 0.283156 0.867888 O\n0.334653 0.224001 0.633091 O\n0.739727 0.589964 0.900378 O\n0.497061 0.299779 0.389890 O\n0.164073 0.716844 0.632112 O\n0.502939 0.700221 0.610110 O\n0.260273 0.410036 0.099622 O\n0.002626 0.790804 0.387643 O\n0.665347 0.775999 0.366909 O\n0.233502 0.904542 0.097759 O\n0.665347 0.224001 0.133091 O\n0.502939 0.299779 0.889890 O\n0.739727 0.410036 0.599622 O\n",
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"formula_full": "Na2 Ca2 Sc2 Zn2 Si8 O24",
"formula_reduced": "NaCaScZn(SiO3)4",
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{
"id": "mp-773801",
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"structure_string": "Na2 Li10 Fe4 P4 C4 O28\n1.0\n5.018667 0.000000 0.000000\n-0.382278 8.615312 0.000000\n-0.000203 -0.113477 13.089546\nNa Li Fe P C O\n2 10 4 4 4 28\ndirect\n0.754376 0.913770 0.377411 Na\n0.247618 0.745747 0.999132 Na\n0.751690 0.915722 0.868392 Li\n0.239821 0.729903 0.755398 Li\n0.237503 0.733758 0.497955 Li\n0.226538 0.728003 0.261183 Li\n0.761895 0.268920 0.741162 Li\n0.771021 0.269652 0.510432 Li\n0.770762 0.265490 0.244045 Li\n0.756708 0.265801 0.004451 Li\n0.251267 0.092160 0.129605 Li\n0.249394 0.085174 0.625237 Li\n0.787468 0.651543 0.626202 Fe\n0.774145 0.647319 0.126045 Fe\n0.211975 0.346845 0.874271 Fe\n0.223901 0.349888 0.375387 Fe\n0.708330 0.582544 0.375821 P\n0.701937 0.590105 0.871896 P\n0.294362 0.409151 0.626393 P\n0.290352 0.407924 0.125863 P\n0.720198 0.957456 0.623316 C\n0.732573 0.957923 0.127595 C\n0.269879 0.049357 0.375305 C\n0.283509 0.045757 0.869741 C\n0.339042 0.901387 0.859376 O\n0.280542 0.899087 0.376511 O\n0.977336 0.915584 0.126563 O\n0.963445 0.912015 0.622703 O\n0.539597 0.852199 0.132584 O\n0.521818 0.855209 0.621197 O\n0.777746 0.690353 0.967677 O\n0.816936 0.689251 0.781136 O\n0.810271 0.675628 0.471256 O\n0.814623 0.678071 0.283756 O\n0.392735 0.572547 0.862185 O\n0.395010 0.575539 0.375037 O\n0.191104 0.575552 0.626173 O\n0.181633 0.572431 0.133463 O\n0.814210 0.425847 0.875076 O\n0.806372 0.414891 0.374593 O\n0.606140 0.421358 0.626754 O\n0.602292 0.421981 0.123501 O\n0.190715 0.310643 0.719004 O\n0.190655 0.310803 0.533335 O\n0.195740 0.303168 0.216115 O\n0.185889 0.315947 0.029978 O\n0.478808 0.150578 0.876308 O\n0.484897 0.138754 0.375449 O\n0.038056 0.087982 0.873879 O\n0.041401 0.114953 0.374129 O\n0.674524 0.103556 0.124382 O\n0.671240 0.104774 0.625645 O\n",
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"formula_full": "Na2 Li10 Fe4 P4 C4 O28",
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},
{
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"updated_at": "2021-11-28T01:36:38.550000Z",
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},
{
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"structure_string": "Ba2 Ca2 Tb1 Ti3 Cu2 O14\n1.0\n3.913338 0.000000 0.000000\n0.000000 3.913338 0.000000\n0.000000 0.000000 19.692372\nBa Ca Tb Ti Cu O\n2 2 1 3 2 14\ndirect\n0.500000 0.500000 0.307043 Ba\n0.500000 0.500000 0.692957 Ba\n0.500000 0.500000 0.102380 Ca\n0.500000 0.500000 0.897620 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.198948 Ti\n0.000000 0.000000 0.801052 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.412556 Cu\n0.000000 0.000000 0.587444 Cu\n0.000000 0.500000 0.428692 O\n0.000000 0.500000 0.571308 O\n0.500000 0.000000 0.571308 O\n0.500000 0.000000 0.428692 O\n0.000000 0.000000 0.098142 O\n0.000000 0.000000 0.901858 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.297671 O\n0.000000 0.000000 0.702329 O\n0.000000 0.500000 0.193549 O\n0.000000 0.500000 0.806451 O\n0.500000 0.000000 0.806451 O\n0.500000 0.000000 0.193549 O\n",
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{
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{
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{
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{
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}