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{
"id": "mp-1202667",
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"structure_string": "Ni4 P8 H104 C32 S16 N8 O8\n1.0\n10.278453 0.000000 -1.801770\n0.000000 13.815360 0.000000\n-0.183528 0.000000 15.015934\nNi P H C S N O\n4 8 104 32 16 8 8\ndirect\n0.006747 0.290434 0.279462 Ni\n0.506747 0.209566 0.779462 Ni\n0.993253 0.709566 0.720538 Ni\n0.493253 0.790434 0.220538 Ni\n0.958553 0.087507 0.204134 P\n0.458553 0.412493 0.704134 P\n0.041447 0.912493 0.795866 P\n0.541447 0.587507 0.295866 P\n0.043178 0.502134 0.325224 P\n0.543178 0.997866 0.825224 P\n0.956822 0.497866 0.674776 P\n0.456822 0.002134 0.174776 P\n0.124654 0.045282 0.961629 H\n0.624654 0.454718 0.461629 H\n0.875346 0.954718 0.038371 H\n0.375346 0.545282 0.538371 H\n0.112915 0.103030 0.059659 H\n0.612915 0.396970 0.559659 H\n0.887085 0.896970 0.940341 H\n0.387085 0.603030 0.440341 H\n0.260023 0.089700 0.031589 H\n0.760023 0.410300 0.531589 H\n0.739977 0.910300 0.968411 H\n0.239977 0.589700 0.468411 H\n0.767509 0.621323 0.425749 H\n0.267509 0.878677 0.925749 H\n0.232491 0.378677 0.574251 H\n0.732491 0.121323 0.074251 H\n0.934273 0.613623 0.445196 H\n0.434273 0.886377 0.945196 H\n0.065727 0.386377 0.554804 H\n0.565727 0.113623 0.054804 H\n0.849100 0.623516 0.532466 H\n0.349100 0.876484 0.032466 H\n0.150900 0.376484 0.467534 H\n0.650900 0.123516 0.967534 H\n0.051195 0.932810 0.246389 H\n0.551195 0.567190 0.746389 H\n0.948805 0.067190 0.753611 H\n0.448805 0.432810 0.253611 H\n0.885003 0.943126 0.260059 H\n0.385003 0.556874 0.760059 H\n0.114997 0.056874 0.739941 H\n0.614997 0.443126 0.239941 H\n0.127699 0.020110 0.390918 H\n0.627699 0.479890 0.890918 H\n0.872301 0.979890 0.609082 H\n0.372301 0.520110 0.109082 H\n0.018876 0.928336 0.413472 H\n0.518876 0.571664 0.913472 H\n0.981124 0.071664 0.586528 H\n0.481124 0.428336 0.086528 H\n0.965032 0.050304 0.400622 H\n0.465032 0.449696 0.900622 H\n0.034968 0.949696 0.599378 H\n0.534968 0.550304 0.099378 H\n0.037569 0.212477 0.941288 H\n0.537569 0.287523 0.441288 H\n0.962431 0.787523 0.058712 H\n0.462431 0.712477 0.558712 H\n0.177838 0.189420 0.893001 H\n0.677838 0.310580 0.393001 H\n0.822162 0.810580 0.106999 H\n0.322162 0.689420 0.606999 H\n0.198168 0.347765 0.977143 H\n0.698168 0.152235 0.477143 H\n0.801832 0.652235 0.022857 H\n0.301832 0.847765 0.522857 H\n0.321360 0.265134 0.026678 H\n0.821360 0.234866 0.526678 H\n0.678640 0.734866 0.973322 H\n0.178640 0.765134 0.473322 H\n0.184627 0.286083 0.079359 H\n0.684627 0.213917 0.579359 H\n0.815373 0.713917 0.920641 H\n0.315373 0.786083 0.420641 H\n0.108469 0.618482 0.227526 H\n0.608469 0.881518 0.727526 H\n0.891531 0.381518 0.772474 H\n0.391531 0.118482 0.272474 H\n0.935899 0.619708 0.223120 H\n0.435899 0.880292 0.723120 H\n0.064101 0.380292 0.776880 H\n0.564101 0.119708 0.276880 H\n0.997933 0.561640 0.074274 H\n0.497933 0.938360 0.574274 H\n0.002067 0.438360 0.925726 H\n0.502067 0.061640 0.425726 H\n0.909928 0.472500 0.123714 H\n0.409928 0.027500 0.623714 H\n0.090072 0.527500 0.876286 H\n0.590072 0.972500 0.376286 H\n0.081836 0.462500 0.133599 H\n0.581836 0.037500 0.633599 H\n0.918164 0.537500 0.866401 H\n0.418164 0.962500 0.366401 H\n0.874165 0.773506 0.395156 H\n0.374165 0.726494 0.895156 H\n0.125835 0.226494 0.604844 H\n0.625835 0.273506 0.104844 H\n0.948961 0.774792 0.512184 H\n0.448961 0.725208 0.012184 H\n0.051039 0.225208 0.487816 H\n0.551039 0.274792 0.987816 H\n0.750602 0.879974 0.484656 H\n0.250602 0.620026 0.984656 H\n0.249398 0.120026 0.515344 H\n0.749398 0.379974 0.015344 H\n0.726151 0.780957 0.554955 H\n0.226151 0.719043 0.054955 H\n0.273849 0.219043 0.445045 H\n0.773849 0.280957 0.945045 H\n0.653661 0.780292 0.436904 H\n0.153661 0.719708 0.936904 H\n0.346339 0.219708 0.563096 H\n0.846339 0.280292 0.063096 H\n0.981408 0.978535 0.274177 C\n0.481408 0.521465 0.774177 C\n0.018592 0.021465 0.725823 C\n0.518592 0.478535 0.225823 C\n0.026028 0.995522 0.375608 C\n0.526028 0.504478 0.875608 C\n0.973972 0.004478 0.624392 C\n0.473972 0.495522 0.124392 C\n0.143007 0.198283 0.957158 C\n0.643007 0.301717 0.457158 C\n0.856993 0.801717 0.042842 C\n0.356993 0.698283 0.542842 C\n0.215938 0.279005 0.013767 C\n0.715938 0.220995 0.513767 C\n0.784062 0.720995 0.986233 C\n0.284062 0.779005 0.486233 C\n0.020663 0.572746 0.220561 C\n0.520663 0.927254 0.720561 C\n0.979337 0.427254 0.779439 C\n0.479337 0.072746 0.279439 C\n0.001299 0.513851 0.133141 C\n0.501299 0.986149 0.633141 C\n0.998701 0.486149 0.866859 C\n0.498701 0.013851 0.366859 C\n0.861166 0.753695 0.463692 C\n0.361166 0.746305 0.963692 C\n0.138834 0.246305 0.536308 C\n0.638834 0.253695 0.036308 C\n0.740102 0.801043 0.486645 C\n0.240102 0.698957 0.986645 C\n0.259898 0.198957 0.513355 C\n0.759898 0.301043 0.013355 C\n0.830626 0.177554 0.252001 S\n0.330626 0.322446 0.752001 S\n0.169374 0.822446 0.747999 S\n0.669374 0.677554 0.247999 S\n0.127576 0.168403 0.226096 S\n0.627576 0.331597 0.726096 S\n0.872424 0.831597 0.773904 S\n0.372424 0.668403 0.273904 S\n0.881003 0.416188 0.320849 S\n0.381003 0.083812 0.820849 S\n0.118997 0.583812 0.679151 S\n0.618997 0.916188 0.179151 S\n0.187566 0.401426 0.322666 S\n0.687566 0.098574 0.822666 S\n0.812434 0.598574 0.677334 S\n0.312434 0.901426 0.177334 S\n0.160987 0.102773 0.005175 N\n0.660987 0.397227 0.505175 N\n0.839013 0.897227 0.994825 N\n0.339013 0.602773 0.494825 N\n0.852827 0.645836 0.466452 N\n0.352827 0.854164 0.966452 N\n0.147173 0.354164 0.533548 N\n0.647173 0.145836 0.033548 N\n0.915874 0.057431 0.104475 O\n0.415874 0.442569 0.604475 O\n0.084126 0.942569 0.895525 O\n0.584126 0.557431 0.395525 O\n0.070518 0.571435 0.406294 O\n0.570518 0.928565 0.906294 O\n0.929482 0.428565 0.593706 O\n0.429482 0.071435 0.093706 O\n",
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"elements": [
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"P",
"H",
"C",
"S",
"N",
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],
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"density": 1.3461151324100342,
"density_atomic": 0.08459830653148935,
"volume": 2127.702165444648,
"volume_molar": 7.118512186480266,
"formula_full": "Ni4 P8 H104 C32 S16 N8 O8",
"formula_reduced": "NiP2H26C8S4(NO)2",
"formula_anonymous": "AB2C2D2E4F8G26",
"energy": -963.65231336,
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"updated_at": "2021-11-28T01:35:08.728000Z",
"spacegroup": 14
},
{
"id": "mp-1223590",
"created_at": "2022-09-04T14:41:02.748060Z",
"structure_string": "K1 Mg1 Mn2 Al1 Ge3 O10 F2\n1.0\n2.740366 4.811248 -0.502866\n2.738288 -4.808884 -0.491316\n0.014449 0.012710 -10.701754\nK Mg Mn Al Ge O F\n1 1 2 1 3 10 2\ndirect\n0.493631 0.489632 0.024963 K\n0.331234 0.672439 0.494090 Mg\n0.997470 0.995232 0.489783 Mn\n0.678373 0.340670 0.489804 Mn\n0.095606 0.757422 0.223919 Al\n0.757215 0.089303 0.219228 Ge\n0.913996 0.243865 0.773417 Ge\n0.245798 0.907419 0.773069 Ge\n0.019182 0.016418 0.166253 O\n0.992666 0.989135 0.839491 O\n0.872118 0.443829 0.166857 O\n0.447786 0.875314 0.159461 O\n0.115750 0.551719 0.842662 O\n0.556338 0.117171 0.838524 O\n0.048694 0.703632 0.393456 O\n0.688752 0.024133 0.391142 O\n0.975028 0.306166 0.607208 O\n0.298969 0.957498 0.606700 O\n0.365529 0.386999 0.400800 F\n0.605862 0.632006 0.599176 F\n",
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"elements": [
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],
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"formula_full": "K1 Mg1 Mn2 Al1 Ge3 O10 F2",
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},
{
"id": "mp-1223617",
"created_at": "2022-09-04T14:41:07.449997Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 H8 O48\n1.0\n5.292368 0.002345 -0.962987\n0.005840 -18.629082 0.074575\n-0.064172 0.042674 -10.694791\nK Mg Al Fe Si H O\n4 8 4 4 12 8 48\ndirect\n0.994240 0.248771 0.024075 K\n0.494426 0.498717 0.024215 K\n0.994339 0.749266 0.024148 K\n0.494273 0.999249 0.024027 K\n0.504152 0.084419 0.494840 Mg\n0.004208 0.334232 0.494863 Mg\n0.504010 0.584318 0.494760 Mg\n0.004137 0.834496 0.494776 Mg\n0.003509 0.166235 0.495111 Mg\n0.503612 0.416235 0.495024 Mg\n0.003412 0.666365 0.495099 Mg\n0.503465 0.916386 0.495121 Mg\n0.424689 0.166337 0.233346 Al\n0.924891 0.416253 0.233347 Al\n0.424769 0.666394 0.233378 Al\n0.924722 0.916460 0.233301 Al\n0.995432 0.499113 0.493626 Fe\n0.495441 0.749286 0.493714 Fe\n0.495730 0.249154 0.493721 Fe\n0.995560 0.999262 0.493668 Fe\n0.925872 0.083912 0.229189 Si\n0.426042 0.333787 0.229186 Si\n0.925962 0.583853 0.229279 Si\n0.425909 0.833964 0.229235 Si\n0.076939 0.083212 0.762981 Si\n0.576860 0.333168 0.762923 Si\n0.076807 0.583190 0.762892 Si\n0.577004 0.833253 0.762934 Si\n0.579270 0.165724 0.763012 Si\n0.079207 0.415690 0.762903 Si\n0.579182 0.665751 0.762934 Si\n0.079321 0.915789 0.763014 Si\n0.391880 0.001257 0.310939 H\n0.891854 0.251046 0.310914 H\n0.392240 0.500972 0.310789 H\n0.891908 0.751205 0.310989 H\n0.605579 0.001695 0.692858 H\n0.105579 0.251536 0.692872 H\n0.605462 0.501664 0.692696 H\n0.105867 0.751791 0.692735 H\n0.874527 0.250062 0.402464 O\n0.374624 0.500044 0.402339 O\n0.874406 0.750255 0.402529 O\n0.374416 0.000244 0.402489 O\n0.617279 0.001487 0.601656 O\n0.117309 0.251319 0.601666 O\n0.617174 0.501376 0.601512 O\n0.117242 0.751522 0.601564 O\n0.365084 0.164649 0.400306 O\n0.865408 0.414531 0.400336 O\n0.365114 0.664685 0.400380 O\n0.865001 0.914751 0.400284 O\n0.868270 0.086435 0.386988 O\n0.368387 0.336292 0.386991 O\n0.868416 0.586405 0.387140 O\n0.368370 0.836550 0.387064 O\n0.126927 0.084545 0.609920 O\n0.626926 0.334459 0.609873 O\n0.126752 0.584519 0.609826 O\n0.626970 0.834656 0.609873 O\n0.637136 0.163154 0.610313 O\n0.137076 0.413082 0.610213 O\n0.637038 0.663196 0.610230 O\n0.137145 0.913275 0.610310 O\n0.019207 0.003296 0.177426 O\n0.519302 0.253139 0.177425 O\n0.018904 0.503164 0.177648 O\n0.518843 0.753301 0.177617 O\n0.553288 0.249682 0.819238 O\n0.053282 0.499679 0.819106 O\n0.553326 0.749741 0.819159 O\n0.053320 0.999739 0.819320 O\n0.149023 0.141545 0.173664 O\n0.649273 0.391380 0.173703 O\n0.149166 0.641455 0.173745 O\n0.649107 0.891581 0.173626 O\n0.668725 0.104781 0.173530 O\n0.168999 0.354713 0.173494 O\n0.668841 0.604796 0.173692 O\n0.168806 0.854893 0.173600 O\n0.309598 0.123899 0.821018 O\n0.809469 0.373896 0.820927 O\n0.309433 0.623931 0.820904 O\n0.809682 0.873927 0.821014 O\n0.808962 0.125644 0.823648 O\n0.308846 0.375593 0.823561 O\n0.808818 0.625629 0.823588 O\n0.309020 0.875692 0.823644 O\n",
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"elements": [
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],
"chemical_system": "Al-Fe-H-K-Mg-O-Si",
"density": 2.8241075505026427,
"density_atomic": 0.08336849260558984,
"volume": 1055.554649600317,
"volume_molar": 7.223521227006348,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 H8 O48",
"formula_reduced": "KMg2AlFeSi3(HO6)2",
"formula_anonymous": "ABCD2E2F3G12",
"energy": -643.29871887,
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"updated_at": "2021-11-28T01:35:11.579000Z",
"spacegroup": 1
},
{
"id": "mp-1197717",
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"structure_string": "Pr2 H16 C4 S4 I6 N8 O18\n1.0\n0.000000 8.085241 0.000000\n-8.160095 4.042620 -5.806044\n-9.139150 4.042620 7.177652\nPr H C S I N O\n2 16 4 4 6 8 18\ndirect\n0.615247 0.250000 0.750000 Pr\n0.384753 0.750000 0.250000 Pr\n0.135820 0.735271 0.758195 H\n0.629286 0.764729 0.741805 H\n0.864180 0.264729 0.241805 H\n0.370714 0.235271 0.258195 H\n0.046501 0.905670 0.771641 H\n0.723812 0.594330 0.728359 H\n0.953499 0.094330 0.228359 H\n0.276188 0.405670 0.271641 H\n0.941736 0.574793 0.904877 H\n0.421407 0.925207 0.595123 H\n0.058264 0.425207 0.095123 H\n0.578593 0.074793 0.404877 H\n0.768473 0.641382 0.019986 H\n0.429840 0.858618 0.480014 H\n0.231527 0.358618 0.980014 H\n0.570160 0.141382 0.519986 H\n0.920450 0.771122 0.900012 C\n0.591583 0.728878 0.599988 C\n0.079550 0.228878 0.099988 C\n0.408417 0.271122 0.400012 C\n0.775455 0.906533 0.981372 S\n0.663359 0.593467 0.518628 S\n0.224545 0.093467 0.018628 S\n0.336641 0.406533 0.481372 S\n0.500000 0.500000 0.000000 I\n0.000000 0.000000 0.500000 I\n0.612487 0.970584 0.238680 I\n0.821751 0.529416 0.261320 I\n0.387513 0.029416 0.761320 I\n0.178249 0.470584 0.738680 I\n0.053131 0.802349 0.807954 N\n0.663434 0.697651 0.692046 N\n0.946869 0.197651 0.192046 N\n0.336566 0.302349 0.307954 N\n0.876849 0.654265 0.944478 N\n0.475593 0.845735 0.555522 N\n0.123151 0.345735 0.055522 N\n0.524407 0.154265 0.444478 N\n0.281184 0.250000 0.750000 O\n0.718816 0.750000 0.250000 O\n0.932485 0.131021 0.600997 O\n0.664503 0.368979 0.899003 O\n0.067515 0.868979 0.399003 O\n0.335497 0.631021 0.100997 O\n0.785531 0.035651 0.874540 O\n0.695722 0.464349 0.625460 O\n0.214469 0.964349 0.125460 O\n0.304278 0.535651 0.374540 O\n0.514132 0.365198 0.517195 O\n0.396525 0.134802 0.982805 O\n0.485868 0.634802 0.482805 O\n0.603475 0.865198 0.017195 O\n0.620403 0.063177 0.668427 O\n0.352007 0.436823 0.831573 O\n0.379597 0.936823 0.331573 O\n0.647993 0.563177 0.168427 O\n",
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],
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},
{
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}