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{
"id": "mp-1210468",
"created_at": "2022-09-04T14:47:07.443482Z",
"structure_string": "Sr4 Ca4 B56 H20 O104\n1.0\n-12.654181 0.000000 2.519741\n-0.032036 0.000000 -12.918823\n0.000000 -14.477282 0.000000\nSr Ca B H O\n4 4 56 20 104\ndirect\n0.767875 0.886094 0.333844 Sr\n0.232125 0.113906 0.666156 Sr\n0.232125 0.613906 0.833844 Sr\n0.767875 0.386094 0.166156 Sr\n0.739714 0.626588 0.741009 Ca\n0.260286 0.373412 0.258991 Ca\n0.260286 0.873412 0.241009 Ca\n0.739714 0.126588 0.758991 Ca\n0.959256 0.577192 0.204925 B\n0.040744 0.422808 0.795075 B\n0.040744 0.922808 0.704925 B\n0.959256 0.077192 0.295075 B\n0.453304 0.572342 0.742688 B\n0.546696 0.427658 0.257312 B\n0.546696 0.927658 0.242688 B\n0.453304 0.072342 0.757312 B\n0.422435 0.807102 0.553871 B\n0.577565 0.192897 0.446129 B\n0.577565 0.692898 0.053871 B\n0.422435 0.307103 0.946129 B\n0.955081 0.569406 0.744748 B\n0.044919 0.430594 0.255252 B\n0.044919 0.930594 0.244748 B\n0.955081 0.069406 0.755252 B\n0.691656 0.839996 0.759756 B\n0.308344 0.160004 0.240244 B\n0.308344 0.660004 0.259756 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B\n0.550667 0.933639 0.799499 B\n0.449333 0.066361 0.200501 B\n0.449333 0.566361 0.299499 B\n0.550667 0.433639 0.700501 B\n0.908445 0.545535 0.475061 H\n0.091555 0.454465 0.524939 H\n0.091555 0.954465 0.975061 H\n0.908445 0.045535 0.024939 H\n0.635502 0.757511 0.459303 H\n0.364497 0.242489 0.540697 H\n0.364497 0.742489 0.959303 H\n0.635502 0.257511 0.040697 H\n0.776552 0.662941 0.557098 H\n0.223448 0.337059 0.442902 H\n0.223448 0.837059 0.057098 H\n0.776552 0.162941 0.942902 H\n0.779476 0.887570 0.141561 H\n0.220524 0.112430 0.858439 H\n0.220524 0.612430 0.641561 H\n0.779476 0.387570 0.358439 H\n0.632191 0.482408 0.458798 H\n0.367809 0.517592 0.541202 H\n0.367809 0.017592 0.958798 H\n0.632191 0.982408 0.041202 H\n0.626514 0.999850 0.281863 O\n0.373486 0.000150 0.718137 O\n0.373486 0.500150 0.781863 O\n0.626514 0.499850 0.218137 O\n0.588749 0.704170 0.958768 O\n0.411251 0.295830 0.041232 O\n0.411251 0.795830 0.458768 O\n0.588749 0.204170 0.541232 O\n0.873934 0.862778 0.486525 O\n0.126066 0.137222 0.513474 O\n0.126066 0.637222 0.986526 O\n0.873934 0.362778 0.013475 O\n0.980422 0.860490 0.783803 O\n0.019578 0.139510 0.216197 O\n0.019578 0.639510 0.283803 O\n0.980422 0.360490 0.716197 O\n0.937543 0.670558 0.755333 O\n0.062457 0.329442 0.244667 O\n0.062457 0.829442 0.255333 O\n0.937543 0.170558 0.744667 O\n0.543185 0.543515 0.707627 O\n0.456815 0.456485 0.292373 O\n0.456815 0.956485 0.207627 O\n0.543185 0.043515 0.792373 O\n0.495754 0.757772 0.595257 O\n0.504246 0.242228 0.404743 O\n0.504246 0.742228 0.095257 O\n0.495754 0.257772 0.904743 O\n0.996108 0.884510 0.615355 O\n0.003892 0.115489 0.384645 O\n0.003892 0.615490 0.115355 O\n0.996108 0.384510 0.884645 O\n0.728198 0.591990 0.890665 O\n0.271802 0.408010 0.109335 O\n0.271802 0.908010 0.390665 O\n0.728198 0.091990 0.609335 O\n0.151651 0.914761 0.709505 O\n0.848349 0.085239 0.290495 O\n0.848349 0.585239 0.209505 O\n0.151651 0.414761 0.790495 O\n0.904083 0.278715 0.447724 O\n0.095917 0.721285 0.552276 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O\n0.289268 0.320726 0.748259 O\n0.791555 0.821258 0.770557 O\n0.208445 0.178742 0.229443 O\n0.208445 0.678742 0.270557 O\n0.791555 0.321258 0.729443 O\n0.871054 0.868164 0.919236 O\n0.128946 0.131836 0.080764 O\n0.128946 0.631836 0.419236 O\n0.871054 0.368164 0.580764 O\n0.439799 0.674376 0.740977 O\n0.560201 0.325624 0.259023 O\n0.560201 0.825624 0.240977 O\n0.439799 0.174376 0.759023 O\n0.501801 0.882671 0.882046 O\n0.498199 0.117329 0.117954 O\n0.498199 0.617329 0.382046 O\n0.501801 0.382671 0.617954 O\n0.661533 0.931162 0.788566 O\n0.338467 0.068838 0.211434 O\n0.338467 0.568838 0.288566 O\n0.661533 0.431162 0.711434 O\n0.363323 0.867030 0.601197 O\n0.636677 0.132970 0.398803 O\n0.636677 0.632970 0.101197 O\n0.363323 0.367030 0.898803 O\n0.978992 0.735003 0.909632 O\n0.021008 0.264997 0.090368 O\n0.021008 0.764997 0.409632 O\n0.978992 0.235003 0.590368 O\n",
"nsites": 188,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Sr",
"density": 1.963793965895021,
"density_atomic": 0.07939614756827601,
"volume": 2367.8730739212638,
"volume_molar": 7.5849281664722,
"formula_full": "Sr4 Ca4 B56 H20 O104",
"formula_reduced": "SrCaB14H5O26",
"formula_anonymous": "ABC5D14E26",
"energy": -1360.12645578,
"energy_per_atom": -7.234715190319149,
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"band_gap": 0.0096999999999998,
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"total_magnetization": 42.9517493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.872000Z",
"spacegroup": 14
},
{
"id": "mp-720469",
"created_at": "2022-09-04T14:45:40.215331Z",
"structure_string": "H24 Os20 Pt8 C68 O68\n1.0\n16.410711 0.000000 0.000000\n0.000000 9.701483 0.000000\n0.000000 0.402680 19.553079\nH Os Pt C O\n24 20 8 68 68\ndirect\n0.595028 0.559000 0.086797 H\n0.904972 0.059000 0.586797 H\n0.404972 0.441000 0.913203 H\n0.095028 0.941000 0.413203 H\n0.452681 0.482789 0.130580 H\n0.047319 0.982789 0.630580 H\n0.547319 0.517211 0.869420 H\n0.952681 0.017211 0.369420 H\n0.562851 0.299364 0.080612 H\n0.937149 0.799364 0.580612 H\n0.437149 0.700636 0.919388 H\n0.062851 0.200636 0.419388 H\n0.631332 0.230836 0.261281 H\n0.868668 0.730836 0.761281 H\n0.368668 0.769164 0.738719 H\n0.131332 0.269164 0.238719 H\n0.654804 0.522318 0.276257 H\n0.845196 0.022318 0.776257 H\n0.345196 0.477682 0.723743 H\n0.154804 0.977682 0.223743 H\n0.714240 0.312951 0.340197 H\n0.785760 0.812951 0.840197 H\n0.285760 0.687049 0.659803 H\n0.214240 0.187049 0.159803 H\n0.647996 0.399587 0.111434 Os\n0.852004 0.899587 0.611434 Os\n0.352004 0.600413 0.888566 Os\n0.147996 0.100413 0.388566 Os\n0.531025 0.599049 0.158998 Os\n0.968975 0.099049 0.658998 Os\n0.468975 0.400951 0.841002 Os\n0.031025 0.900951 0.341002 Os\n0.485505 0.304301 0.147294 Os\n0.014495 0.804301 0.647294 Os\n0.514495 0.695699 0.852706 Os\n0.985505 0.195699 0.352706 Os\n0.631848 0.190504 0.351832 Os\n0.868152 0.690504 0.851832 Os\n0.368152 0.809496 0.648168 Os\n0.131848 0.309496 0.148168 Os\n0.682506 0.483417 0.365944 Os\n0.817494 0.983417 0.865944 Os\n0.317494 0.516583 0.634056 Os\n0.182506 0.016583 0.134056 Os\n0.592275 0.395608 0.244381 Pt\n0.907725 0.895608 0.744381 Pt\n0.407725 0.604392 0.755619 Pt\n0.092275 0.104392 0.255619 Pt\n0.527198 0.394540 0.390374 Pt\n0.972802 0.894540 0.890374 Pt\n0.472802 0.605460 0.609626 Pt\n0.027198 0.105460 0.109626 Pt\n0.436324 0.279242 0.413393 C\n0.063676 0.779242 0.913393 C\n0.563676 0.720758 0.586607 C\n0.936324 0.220758 0.086607 C\n0.487576 0.573465 0.412463 C\n0.012424 0.073465 0.912463 C\n0.512424 0.426535 0.587537 C\n0.987576 0.926535 0.087537 C\n0.683916 0.402196 0.018955 C\n0.816084 0.902196 0.518955 C\n0.316084 0.597804 0.981045 C\n0.183916 0.097804 0.481045 C\n0.698690 0.225370 0.130258 C\n0.801310 0.725370 0.630258 C\n0.301310 0.774630 0.869742 C\n0.198690 0.274630 0.369742 C\n0.741919 0.499565 0.140823 C\n0.758081 0.999565 0.640823 C\n0.258081 0.500435 0.859177 C\n0.241919 0.000435 0.359177 C\n0.483573 0.727012 0.094741 C\n0.016427 0.227012 0.594741 C\n0.516427 0.272988 0.905259 C\n0.983573 0.772988 0.405259 C\n0.456863 0.641891 0.231021 C\n0.043137 0.141891 0.731021 C\n0.543137 0.358109 0.768979 C\n0.956863 0.858109 0.268979 C\n0.611960 0.724535 0.189833 C\n0.888040 0.224535 0.689833 C\n0.388040 0.275465 0.810167 C\n0.111960 0.775465 0.310167 C\n0.517438 0.116756 0.160302 C\n0.982562 0.616756 0.660302 C\n0.482562 0.883244 0.839698 C\n0.017438 0.383244 0.339698 C\n0.408860 0.289719 0.220424 C\n0.091140 0.789719 0.720424 C\n0.591140 0.710281 0.779576 C\n0.908860 0.210281 0.279576 C\n0.408689 0.271059 0.075743 C\n0.091311 0.771059 0.575743 C\n0.591311 0.728941 0.924257 C\n0.908689 0.228941 0.424257 C\n0.641785 0.139085 0.446812 C\n0.858215 0.639085 0.946812 C\n0.358215 0.860915 0.553188 C\n0.141785 0.360915 0.053188 C\n0.714027 0.063161 0.322887 C\n0.785973 0.563161 0.822887 C\n0.285973 0.936839 0.677113 C\n0.214027 0.436839 0.177113 C\n0.544089 0.065658 0.338409 C\n0.955911 0.565658 0.838409 C\n0.455911 0.934342 0.661591 C\n0.044089 0.434342 0.161591 C\n0.651602 0.671265 0.372635 C\n0.848398 0.171265 0.872635 C\n0.348398 0.328735 0.627365 C\n0.151602 0.828735 0.127365 C\n0.702114 0.463961 0.462442 C\n0.797886 0.963961 0.962442 C\n0.297886 0.536039 0.537558 C\n0.202114 0.036039 0.037558 C\n0.792265 0.525784 0.339294 C\n0.707735 0.025784 0.839294 C\n0.207735 0.474216 0.660706 C\n0.292265 0.974216 0.160706 C\n0.382275 0.216189 0.435750 O\n0.117725 0.716189 0.935750 O\n0.617725 0.783811 0.564250 O\n0.882275 0.283811 0.064250 O\n0.463373 0.681197 0.426642 O\n0.036627 0.181197 0.926642 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O\n0.864417 0.226277 0.233977 O\n0.361774 0.250113 0.032585 O\n0.138226 0.750113 0.532585 O\n0.638226 0.749887 0.967415 O\n0.861774 0.249887 0.467415 O\n0.648579 0.101205 0.503350 O\n0.851421 0.601205 0.003350 O\n0.351421 0.898795 0.496650 O\n0.148579 0.398795 0.996650 O\n0.764492 0.987440 0.305757 O\n0.735508 0.487440 0.805757 O\n0.235508 0.012560 0.694243 O\n0.264492 0.512560 0.194243 O\n0.489791 0.992245 0.328025 O\n0.010209 0.492245 0.828025 O\n0.510209 0.007755 0.671975 O\n0.989791 0.507755 0.171975 O\n0.630964 0.785874 0.374153 O\n0.869036 0.285874 0.874153 O\n0.369036 0.214126 0.625847 O\n0.130964 0.714126 0.125847 O\n0.712253 0.460220 0.521268 O\n0.787747 0.960220 0.021268 O\n0.287747 0.539780 0.478732 O\n0.212253 0.039780 0.978732 O\n0.858182 0.554497 0.322390 O\n0.641818 0.054497 0.822390 O\n0.141818 0.445503 0.677610 O\n0.358182 0.945503 0.177610 O\n",
"nsites": 188,
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"elements": [
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"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.8908372948866976,
"density_atomic": 0.06039168816755043,
"volume": 3113.011172637096,
"volume_molar": 9.971803972911305,
"formula_full": "H24 Os20 Pt8 C68 O68",
"formula_reduced": "H6Os5Pt2(CO)17",
"formula_anonymous": "A2B5C6D17E17",
"energy": -1468.99826412,
"energy_per_atom": -7.813820553829787,
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"updated_at": "2021-11-28T01:37:16.440000Z",
"spacegroup": 14
},
{
"id": "mp-1202054",
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{
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0.599481 0.967427 H\n0.951824 0.659135 0.688537 H\n0.451824 0.840865 0.811463 H\n0.048176 0.340865 0.311463 H\n0.548176 0.159135 0.188537 H\n0.977014 0.456490 0.727170 H\n0.477014 0.043510 0.772830 H\n0.022986 0.543510 0.272830 H\n0.522986 0.956490 0.227170 H\n0.050373 0.339540 0.628555 H\n0.550373 0.160460 0.871445 H\n0.949627 0.660460 0.371445 H\n0.449627 0.839540 0.128555 H\n0.089344 0.478110 0.539045 H\n0.589344 0.021890 0.960955 H\n0.910656 0.521890 0.460955 H\n0.410656 0.978110 0.039045 H\n0.006143 0.832321 0.565616 H\n0.506143 0.667679 0.934384 H\n0.993857 0.167679 0.434384 H\n0.493857 0.332321 0.065616 H\n0.058922 0.741954 0.497021 H\n0.558922 0.758046 0.002979 H\n0.941078 0.258046 0.502979 H\n0.441078 0.241954 0.997021 H\n0.939454 0.092152 0.009682 H\n0.439454 0.407848 0.490318 H\n0.060546 0.907848 0.990318 H\n0.560546 0.592152 0.509682 H\n0.972124 0.973431 0.111775 H\n0.472124 0.526569 0.388225 H\n0.027876 0.026569 0.888225 H\n0.527876 0.473431 0.611775 H\n0.817182 0.787353 0.191675 H\n0.317182 0.712647 0.308325 H\n0.182818 0.212647 0.808325 H\n0.682818 0.287353 0.691675 H\n0.891237 0.871030 0.226485 H\n0.391237 0.628970 0.273515 H\n0.108763 0.128970 0.773515 H\n0.608763 0.371030 0.726485 H\n0.831473 0.012784 0.962366 H\n0.331473 0.487216 0.537634 H\n0.168527 0.987216 0.037634 H\n0.668527 0.512784 0.462366 H\n0.771718 0.940468 0.048631 H\n0.271718 0.559532 0.451369 H\n0.228282 0.059532 0.951369 H\n0.728282 0.440468 0.548631 H\n0.166748 0.411182 0.986557 H\n0.666748 0.088818 0.513443 H\n0.833252 0.588818 0.013443 H\n0.333252 0.911182 0.486557 H\n0.217408 0.504511 0.894313 H\n0.717408 0.995489 0.605687 H\n0.782592 0.495489 0.105687 H\n0.282592 0.004511 0.394313 H\n0.169522 0.699510 0.778409 H\n0.669522 0.800490 0.721591 H\n0.830478 0.300490 0.221591 H\n0.330478 0.199510 0.278409 H\n0.082371 0.732075 0.768676 H\n0.582371 0.767925 0.731324 H\n0.917629 0.267925 0.231324 H\n0.417629 0.232075 0.268676 H\n0.051992 0.434162 0.977537 H\n0.551992 0.065838 0.522463 H\n0.948008 0.565838 0.022463 H\n0.448008 0.934162 0.477537 H\n0.012666 0.593569 0.896452 H\n0.512666 0.906431 0.603548 H\n0.987334 0.406431 0.103548 H\n0.487334 0.093569 0.396452 H\n0.759953 0.003472 0.368159 C\n0.259953 0.496528 0.131841 C\n0.240047 0.996528 0.631841 C\n0.740047 0.503472 0.868159 C\n0.024779 0.585275 0.611896 C\n0.524779 0.914725 0.888104 C\n0.975221 0.414725 0.388104 C\n0.475221 0.085275 0.111896 C\n0.869597 0.951343 0.091877 C\n0.369597 0.548657 0.408123 C\n0.130403 0.048657 0.908123 C\n0.630403 0.451343 0.591877 C\n0.116034 0.566062 0.883888 C\n0.616034 0.933938 0.616112 C\n0.883966 0.433938 0.116112 C\n0.383966 0.066062 0.383888 C\n0.252119 0.963103 0.201151 Br\n0.752119 0.536897 0.298849 Br\n0.747881 0.036897 0.798849 Br\n0.247881 0.463103 0.701151 Br\n0.977641 0.949949 0.325126 Br\n0.477641 0.550051 0.174874 Br\n0.022359 0.050051 0.674874 Br\n0.522359 0.449949 0.825126 Br\n0.091061 0.244977 0.127554 Br\n0.591061 0.255023 0.372446 Br\n0.908939 0.755023 0.872446 Br\n0.408939 0.744977 0.627554 Br\n0.155789 0.662021 0.401817 Br\n0.655789 0.837979 0.098183 Br\n0.844211 0.337979 0.598183 Br\n0.344211 0.162021 0.901817 Br\n0.076455 0.757053 0.148646 Br\n0.576455 0.742947 0.351354 Br\n0.923545 0.242947 0.851354 Br\n0.423545 0.257053 0.648646 Br\n0.148019 0.142376 0.385713 Br\n0.648019 0.357624 0.114287 Br\n0.851981 0.857624 0.614287 Br\n0.351981 0.642376 0.885713 Br\n0.784166 0.852866 0.402903 N\n0.284166 0.647134 0.097097 N\n0.215834 0.147134 0.597097 N\n0.715834 0.352866 0.902903 N\n0.725268 0.037089 0.290049 N\n0.225268 0.462911 0.209951 N\n0.274732 0.962911 0.709951 N\n0.774732 0.537089 0.790049 N\n0.772683 0.124124 0.410998 N\n0.272683 0.375876 0.089002 N\n0.227317 0.875876 0.589002 N\n0.727317 0.624124 0.910998 N\n0.986789 0.569776 0.686817 N\n0.486789 0.930224 0.813183 N\n0.013211 0.430224 0.313183 N\n0.513211 0.069776 0.186817 N\n0.061500 0.458637 0.597228 N\n0.561500 0.041363 0.902772 N\n0.938500 0.541363 0.402772 N\n0.438500 0.958637 0.097228 N\n0.028780 0.730563 0.552821 N\n0.528780 0.769437 0.947179 N\n0.971220 0.269437 0.447179 N\n0.471220 0.230563 0.052821 N\n0.931361 0.015779 0.071614 N\n0.431361 0.484221 0.428386 N\n0.068639 0.984221 0.928386 N\n0.568639 0.515779 0.571614 N\n0.857051 0.866319 0.176418 N\n0.357051 0.633681 0.323582 N\n0.142949 0.133681 0.823582 N\n0.642949 0.366319 0.676418 N\n0.820343 0.974989 0.029516 N\n0.320343 0.525011 0.470484 N\n0.179657 0.025011 0.970484 N\n0.679657 0.474989 0.529516 N\n0.171325 0.491884 0.925405 N\n0.671325 0.008116 0.574595 N\n0.828675 0.508116 0.074595 N\n0.328675 0.991884 0.425405 N\n0.122625 0.676606 0.805326 N\n0.622625 0.823394 0.694674 N\n0.877375 0.323394 0.194674 N\n0.377375 0.176606 0.305326 N\n0.055337 0.529432 0.922079 N\n0.555337 0.970568 0.577921 N\n0.944663 0.470568 0.077921 N\n0.444663 0.029432 0.422079 N\n",
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"elements": [
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],
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"density": 2.270850474333187,
"density_atomic": 0.07723894423461468,
"volume": 2434.005304745578,
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"formula_full": "Cd4 H96 C16 Br24 N48",
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"updated_at": "2021-11-28T01:37:11.893000Z",
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},
{
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N\n0.200510 0.240354 0.795517 N\n0.783445 0.335257 0.059935 N\n0.716555 0.335257 0.559935 N\n0.261255 0.392732 0.003128 N\n0.801016 0.395511 0.169269 N\n0.238745 0.392732 0.503128 N\n0.698984 0.395511 0.669269 N\n0.836387 0.470947 0.274908 N\n0.663613 0.470947 0.774908 N\n0.336387 0.529053 0.225092 N\n0.163613 0.529053 0.725092 N\n0.301016 0.604489 0.330731 N\n0.761255 0.607268 0.496872 N\n0.198984 0.604489 0.830731 N\n0.738745 0.607268 0.996872 N\n0.283445 0.664743 0.440065 N\n0.216555 0.664743 0.940065 N\n0.799490 0.759646 0.204483 N\n0.700510 0.759646 0.704483 N\n0.772312 0.824065 0.301918 N\n0.276827 0.866161 0.262522 N\n0.727688 0.824065 0.801918 N\n0.760714 0.871485 0.418285 N\n0.223173 0.866161 0.762522 N\n0.739286 0.871485 0.918285 N\n0.762253 0.955390 0.029800 N\n0.255174 0.956505 0.364108 N\n0.737747 0.955390 0.529800 N\n0.244826 0.956505 0.864108 N\n",
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"elements": [
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],
"chemical_system": "H-N-Na-S-Sb",
"density": 1.4480715610920765,
"density_atomic": 0.08964055455125781,
"volume": 2097.2650263168416,
"volume_molar": 6.718098510375066,
"formula_full": "Na12 Sb4 H120 S12 N40",
"formula_reduced": "Na3SbH30S3N10",
"formula_anonymous": "AB3C3D10E30",
"energy": -920.25522889,
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"updated_at": "2021-11-28T01:39:48.750000Z",
"spacegroup": 14
},
{
"id": "mp-680169",
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