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{
"id": "mp-1195191",
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"structure_string": "Mo4 H66 C26 S4 N8 Cl6 O10\n1.0\n9.137122 0.000000 0.000000\n2.532176 12.228904 0.000000\n3.713647 3.676626 14.037422\nMo H C S N Cl O\n4 66 26 4 8 6 10\ndirect\n0.241223 0.797855 0.747021 Mo\n0.758777 0.202145 0.252979 Mo\n0.289444 0.542965 0.692947 Mo\n0.710556 0.457035 0.307053 Mo\n0.974693 0.901322 0.916718 H\n0.025307 0.098678 0.083282 H\n0.760808 0.955262 0.002284 H\n0.239192 0.044738 0.997716 H\n0.597562 0.911345 0.984221 H\n0.402438 0.088655 0.015779 H\n0.672793 0.842254 0.088983 H\n0.327207 0.157746 0.911017 H\n0.724982 0.645729 0.037641 H\n0.275018 0.354271 0.962359 H\n0.630230 0.727120 0.943265 H\n0.369770 0.272880 0.056735 H\n0.821731 0.656905 0.915937 H\n0.178269 0.343095 0.084063 H\n0.139012 0.304138 0.774641 H\n0.860988 0.695862 0.225359 H\n0.840214 0.489234 0.888123 H\n0.159786 0.510766 0.111877 H\n0.699165 0.422883 0.867376 H\n0.300835 0.577117 0.132624 H\n0.770536 0.368542 0.975303 H\n0.229464 0.631458 0.024697 H\n0.990147 0.176291 0.821595 H\n0.009853 0.823709 0.178405 H\n0.849650 0.179201 0.929345 H\n0.150350 0.820799 0.070655 H\n0.796467 0.236630 0.816073 H\n0.203533 0.763370 0.183927 H\n0.309798 0.529043 0.476964 H\n0.690202 0.470957 0.523036 H\n0.029310 0.336641 0.600134 H\n0.970690 0.663359 0.399866 H\n0.024994 0.304744 0.490963 H\n0.975006 0.695256 0.509037 H\n0.171223 0.233328 0.556008 H\n0.828777 0.766672 0.443992 H\n0.320896 0.336604 0.366029 H\n0.679104 0.663396 0.633971 H\n0.142377 0.421161 0.347019 H\n0.857623 0.578839 0.652981 H\n0.303270 0.485644 0.345090 H\n0.696730 0.514356 0.654910 H\n0.170313 0.051949 0.398508 H\n0.829687 0.948051 0.601492 H\n0.270958 0.986269 0.494462 H\n0.729042 0.013731 0.505538 H\n0.356206 0.086673 0.390889 H\n0.643794 0.913327 0.609111 H\n0.321943 0.763539 0.370784 H\n0.678057 0.236461 0.629216 H\n0.258335 0.797927 0.484467 H\n0.741665 0.202073 0.515533 H\n0.150129 0.861700 0.391940 H\n0.849871 0.138300 0.608060 H\n0.581581 0.955174 0.361145 H\n0.418419 0.044826 0.638855 H\n0.503937 0.853434 0.467013 H\n0.496063 0.146566 0.532987 H\n0.564823 0.815970 0.354550 H\n0.435177 0.184030 0.645450 H\n0.250069 0.999141 0.251587 H\n0.749931 0.000859 0.748413 H\n0.437037 0.037936 0.236775 H\n0.562963 0.962064 0.763225 H\n0.419920 0.899217 0.231404 H\n0.580080 0.100783 0.768596 H\n0.942887 0.821329 0.915216 C\n0.057113 0.178671 0.084784 C\n0.056782 0.367576 0.806056 C\n0.943218 0.632424 0.193944 C\n0.232520 0.468714 0.522846 C\n0.767480 0.531286 0.477154 C\n0.703157 0.882366 0.012376 C\n0.296843 0.117634 0.987624 C\n0.741204 0.701495 0.965124 C\n0.258796 0.298505 0.034876 C\n0.800546 0.408681 0.898696 C\n0.199454 0.591319 0.101304 C\n0.888367 0.225144 0.855052 C\n0.111633 0.774856 0.144948 C\n0.098280 0.314438 0.535311 C\n0.901720 0.685562 0.464689 C\n0.242213 0.412468 0.378407 C\n0.757787 0.587532 0.621593 C\n0.282674 0.020061 0.417174 C\n0.717326 0.979939 0.582826 C\n0.264568 0.829839 0.407328 C\n0.735432 0.170161 0.592672 C\n0.514705 0.884620 0.389618 C\n0.485295 0.115380 0.610382 C\n0.366541 0.969409 0.264077 C\n0.633459 0.030591 0.735923 C\n0.351479 0.606894 0.811409 S\n0.648521 0.393106 0.188591 S\n0.105306 0.711176 0.672993 S\n0.894694 0.288824 0.327007 S\n0.802373 0.802047 0.962544 N\n0.197627 0.197953 0.037456 N\n0.922239 0.335162 0.852422 N\n0.077761 0.664838 0.147578 N\n0.190621 0.403341 0.480307 N\n0.809379 0.596659 0.519693 N\n0.356921 0.926142 0.369715 N\n0.643079 0.073858 0.630285 N\n0.317255 0.858359 0.871766 Cl\n0.682745 0.141641 0.128234 Cl\n0.066431 0.982841 0.709756 Cl\n0.933569 0.017159 0.290244 Cl\n0.432873 0.349320 0.751341 Cl\n0.567127 0.650680 0.248659 Cl\n0.388060 0.842650 0.653175 O\n0.611940 0.157350 0.346825 O\n0.425910 0.584150 0.591793 O\n0.574090 0.415850 0.408207 O\n0.034170 0.755134 0.871382 O\n0.965830 0.244866 0.128618 O\n0.091635 0.463010 0.797795 O\n0.908365 0.536990 0.202205 O\n0.187907 0.461948 0.610955 O\n0.812093 0.538052 0.389045 O\n",
"nsites": 124,
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"elements": [
"Mo",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-Mo-N-O-S",
"density": 1.456307580180515,
"density_atomic": 0.0790564611163521,
"volume": 1568.4992503965213,
"volume_molar": 7.617518764388982,
"formula_full": "Mo4 H66 C26 S4 N8 Cl6 O10",
"formula_reduced": "Mo2H33C13S2N4Cl3O5",
"formula_anonymous": "A2B2C3D4E5F13G33",
"energy": -702.58760325,
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"band_gap": 2.2261,
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"is_magnetic": true,
"total_magnetization": 4.2570381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.724000Z",
"spacegroup": 2
},
{
"id": "mp-1195334",
"created_at": "2022-09-04T14:47:17.586488Z",
"structure_string": "K8 Cr4 H20 C16 S16 N16 O12\n1.0\n10.720997 0.000000 0.000000\n2.539154 12.733563 0.000000\n1.074910 5.041417 12.042690\nK Cr H C S N O\n8 4 20 16 16 16 12\ndirect\n0.820004 0.075372 0.858928 K\n0.179996 0.924628 0.141072 K\n0.276788 0.807585 0.673307 K\n0.723212 0.192415 0.326693 K\n0.458830 0.389569 0.835551 K\n0.541170 0.610431 0.164449 K\n0.029981 0.276851 0.520204 K\n0.970019 0.723149 0.479796 K\n0.396966 0.096439 0.513640 Cr\n0.603034 0.903561 0.486360 Cr\n0.106937 0.425898 0.958916 Cr\n0.893063 0.574102 0.041084 Cr\n0.522737 0.927334 0.667115 H\n0.477263 0.072666 0.332885 H\n0.896594 0.537965 0.862751 H\n0.103406 0.462035 0.137249 H\n0.043721 0.233895 0.788526 H\n0.956279 0.766105 0.211474 H\n0.921676 0.323823 0.743075 H\n0.078324 0.676177 0.256925 H\n0.992497 0.799493 0.689987 H\n0.007503 0.200507 0.310013 H\n0.023797 0.668122 0.756557 H\n0.976203 0.331878 0.243443 H\n0.485471 0.607032 0.621692 H\n0.514529 0.392968 0.378308 H\n0.359946 0.587883 0.588065 H\n0.640054 0.412117 0.411935 H\n0.602721 0.142455 0.013467 H\n0.397279 0.857545 0.986533 H\n0.520301 0.127580 0.930484 H\n0.479699 0.872420 0.069516 H\n0.289859 0.354041 0.345408 C\n0.710141 0.645959 0.654592 C\n0.177774 0.018283 0.422432 C\n0.822226 0.981717 0.577568 C\n0.283935 0.118100 0.733974 C\n0.716065 0.881900 0.266026 C\n0.576988 0.215220 0.596807 C\n0.423012 0.784780 0.403193 C\n0.949959 0.225424 0.030772 C\n0.050041 0.774576 0.969228 C\n0.316382 0.583930 0.922422 C\n0.683618 0.416070 0.077578 C\n0.162036 0.444873 0.707545 C\n0.837964 0.555127 0.292455 C\n0.307991 0.203259 0.090470 C\n0.692009 0.796741 0.909530 C\n0.249270 0.483720 0.257133 S\n0.750730 0.516280 0.742867 S\n0.068680 0.993524 0.361296 S\n0.931320 0.006476 0.638704 S\n0.270549 0.135545 0.849925 S\n0.729451 0.864455 0.150075 S\n0.647963 0.290637 0.638508 S\n0.352037 0.709363 0.361492 S\n0.886699 0.112066 0.088739 S\n0.113301 0.887934 0.911261 S\n0.431086 0.654132 0.902773 S\n0.568914 0.345868 0.097227 S\n0.181860 0.466808 0.577271 S\n0.818140 0.533192 0.422729 S\n0.389428 0.080259 0.163949 S\n0.610572 0.919741 0.836051 S\n0.320209 0.258997 0.410105 N\n0.679791 0.741003 0.589895 N\n0.256140 0.038444 0.467315 N\n0.743860 0.961556 0.532685 N\n0.290832 0.106628 0.647707 N\n0.709168 0.893372 0.352293 N\n0.527263 0.161600 0.562132 N\n0.472737 0.838400 0.437868 N\n0.995356 0.308530 0.986938 N\n0.004644 0.691470 0.013062 N\n0.232938 0.532037 0.933806 N\n0.767062 0.467963 0.066194 N\n0.150505 0.428361 0.803375 N\n0.849495 0.571639 0.196625 N\n0.249862 0.293090 0.034064 N\n0.750138 0.706910 0.965936 N\n0.478824 0.932541 0.601699 O\n0.521176 0.067459 0.398301 O\n0.961281 0.558738 0.896776 O\n0.038719 0.441262 0.103224 O\n0.965665 0.249028 0.746737 O\n0.034335 0.750972 0.253263 O\n0.040448 0.728875 0.684785 O\n0.959552 0.271125 0.315215 O\n0.400692 0.593172 0.649804 O\n0.599308 0.406828 0.350196 O\n0.589412 0.165683 0.933768 O\n0.410588 0.834317 0.066232 O\n",
"nsites": 92,
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"elements": [
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],
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"density": 1.6789370483172987,
"density_atomic": 0.05596019311274628,
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"volume_molar": 10.76147244143143,
"formula_full": "K8 Cr4 H20 C16 S16 N16 O12",
"formula_reduced": "K2CrH5C4S4N4O3",
"formula_anonymous": "AB2C3D4E4F4G5",
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"updated_at": "2021-11-28T01:38:05.126000Z",
"spacegroup": 2
},
{
"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",
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"elements": [
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],
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"density": 2.4729287920563325,
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"volume_molar": 7.4980691173085745,
"formula_full": "Ca2 Mn2 Al8 Si2 P6 H10 O40",
"formula_reduced": "CaMnAl4SiP3(HO4)5",
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"energy": -466.44421346,
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"updated_at": "2021-11-28T01:37:54.947000Z",
"spacegroup": 12
},
{
"id": "mp-1204389",
"created_at": "2022-09-04T14:46:17.799030Z",
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"formula_full": "P4 H36 C12 S8 N4 Cl4 O16",
"formula_reduced": "PH9C3S2NClO4",
"formula_anonymous": "ABCD2E3F4G9",
"energy": -459.48058203,
"energy_per_atom": -5.470006928928571,
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"energy_uncorrected": -444.58858203000005,
"band_gap": 4.0199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0093423,
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"updated_at": "2021-11-28T01:35:43.972000Z",
"spacegroup": 14
},
{
"id": "mp-1225303",
"created_at": "2022-09-04T14:42:13.235582Z",
"structure_string": "K1 Fe8 P8 H16 N7 O32 F8\n1.0\n-0.043291 6.364449 0.007588\n-0.072242 0.013519 10.941484\n13.202947 -0.082035 -0.091547\nK Fe P H N O F\n1 8 8 16 7 32 8\ndirect\n0.738754 0.118944 0.615950 K\n0.028469 0.407986 0.620164 Fe\n0.983740 0.923630 0.381032 Fe\n0.527257 0.909768 0.874262 Fe\n0.474171 0.412764 0.126973 Fe\n0.270895 0.161920 0.744284 Fe\n0.732139 0.667694 0.254105 Fe\n0.777885 0.658992 0.752350 Fe\n0.229841 0.164061 0.249310 Fe\n0.524725 0.412131 0.688665 P\n0.484001 0.917405 0.311756 P\n0.022690 0.914073 0.808968 P\n0.978653 0.416971 0.189620 P\n0.323692 0.181938 0.999577 P\n0.679340 0.681139 0.998663 P\n0.822712 0.681713 0.498877 P\n0.176247 0.168255 0.495495 P\n0.892359 0.436632 0.878241 H\n0.109405 0.936836 0.125560 H\n0.353027 0.926629 0.626985 H\n0.608239 0.443541 0.369069 H\n0.965441 0.290667 0.897610 H\n0.036975 0.790367 0.106683 H\n0.457043 0.785583 0.608430 H\n0.530402 0.298629 0.391583 H\n0.708763 0.327984 0.883193 H\n0.293409 0.827564 0.122306 H\n0.194135 0.809307 0.607365 H\n0.789115 0.332207 0.375017 H\n0.838557 0.370798 0.991426 H\n0.164294 0.866485 0.013594 H\n0.336674 0.860659 0.509038 H\n0.664549 0.379187 0.482095 H\n0.852313 0.356223 0.912389 N\n0.150400 0.855006 0.091698 N\n0.338038 0.845053 0.588035 N\n0.648186 0.363262 0.404238 N\n0.177268 0.569293 0.446295 N\n0.321906 0.571911 0.947122 N\n0.677759 0.070981 0.053373 N\n0.327898 0.437524 0.622655 O\n0.677145 0.946007 0.380497 O\n0.828416 0.941759 0.874879 O\n0.172433 0.441788 0.122915 O\n0.210529 0.171793 0.897644 O\n0.795788 0.674043 0.098995 O\n0.710918 0.669630 0.599241 O\n0.309623 0.187007 0.400351 O\n0.067422 0.021135 0.735799 O\n0.926733 0.525420 0.260991 O\n0.579696 0.519742 0.760376 O\n0.426696 0.024656 0.241329 O\n0.456218 0.296993 0.010084 O\n0.545459 0.795996 0.987098 O\n0.956445 0.795765 0.491186 O\n0.035127 0.283124 0.514710 O\n0.488562 0.294735 0.752625 O\n0.526506 0.802888 0.243236 O\n0.983267 0.796195 0.744938 O\n0.018577 0.300860 0.253536 O\n0.317761 0.147562 0.591469 O\n0.688501 0.648808 0.407207 O\n0.808554 0.646674 0.906807 O\n0.194961 0.148265 0.090356 O\n0.512390 0.066512 0.987967 O\n0.492083 0.567067 0.009342 O\n0.008519 0.563332 0.507681 O\n0.025810 0.058115 0.481514 O\n0.713347 0.388106 0.615297 O\n0.295752 0.892071 0.383456 O\n0.217027 0.898001 0.881301 O\n0.785433 0.397454 0.115445 O\n0.497947 0.037508 0.765632 F\n0.504369 0.544350 0.229520 F\n0.000676 0.536844 0.727828 F\n0.007670 0.040969 0.265938 F\n0.036282 0.279303 0.726446 F\n0.959561 0.787197 0.276115 F\n0.545137 0.781876 0.769712 F\n0.461296 0.284295 0.226487 F\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Fe",
"P",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Fe-H-K-N-O-P",
"density": 2.7306848549805425,
"density_atomic": 0.0870203646816313,
"volume": 919.325037221854,
"volume_molar": 6.920380972927806,
"formula_full": "K1 Fe8 P8 H16 N7 O32 F8",
"formula_reduced": "KFe8P8H16N7(O4F)8",
"formula_anonymous": "AB7C8D8E8F16G32",
"energy": -537.84826975,
"energy_per_atom": -6.723103371875,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -494.12026975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 46.0002267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.559000Z",
"spacegroup": 1
}
]
}