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{
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"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
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"updated_at": "2021-11-28T01:37:14.938000Z",
"spacegroup": 43
},
{
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"formula_full": "P12 H84 C36 S8 O24 F24",
"formula_reduced": "P3H21C9S2(OF)6",
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{
"id": "mp-721193",
"created_at": "2022-09-04T14:42:20.211982Z",
"structure_string": "H8 Ru16 C52 O52\n1.0\n-9.151078 0.000000 0.000000\n3.474695 8.570409 0.000000\n-0.855588 -3.762539 -26.604479\nH Ru C O\n8 16 52 52\ndirect\n0.097078 0.582162 0.077349 H\n0.902922 0.417838 0.922651 H\n0.108207 0.802813 0.144671 H\n0.891793 0.197187 0.855329 H\n0.626058 0.297119 0.378632 H\n0.373942 0.702881 0.621368 H\n0.669239 0.056698 0.322540 H\n0.330761 0.943302 0.677460 H\n0.097574 0.607643 0.144235 Ru\n0.902426 0.392357 0.855765 Ru\n0.283025 0.680438 0.049408 Ru\n0.716975 0.319562 0.950592 Ru\n0.432369 0.721999 0.143371 Ru\n0.567631 0.278001 0.856629 Ru\n0.293929 0.938682 0.126288 Ru\n0.706071 0.061318 0.873712 Ru\n0.590908 0.098455 0.381516 Ru\n0.409092 0.901545 0.618484 Ru\n0.865659 0.182516 0.311676 Ru\n0.134341 0.817484 0.688324 Ru\n0.907372 0.194499 0.416079 Ru\n0.092628 0.805501 0.583921 Ru\n0.824891 0.431481 0.381880 Ru\n0.175109 0.568519 0.618120 Ru\n0.107395 0.645268 0.215938 C\n0.892605 0.354732 0.784062 C\n0.873523 0.557440 0.138412 C\n0.126477 0.442560 0.861588 C\n0.077970 0.394341 0.142612 C\n0.922030 0.605659 0.857388 C\n0.164807 0.739544 0.004908 C\n0.835193 0.260456 0.995092 C\n0.258219 0.493193 0.004138 C\n0.741781 0.506807 0.995862 C\n0.481268 0.807732 0.025710 C\n0.518732 0.192268 0.974290 C\n0.402844 0.530140 0.095390 C\n0.597156 0.469860 0.904610 C\n0.653096 0.828798 0.131785 C\n0.346904 0.171202 0.868215 C\n0.456176 0.616812 0.197270 C\n0.543824 0.383188 0.802730 C\n0.425248 0.896861 0.195045 C\n0.574752 0.103139 0.804955 C\n0.265501 0.083461 0.180562 C\n0.734499 0.916539 0.819438 C\n0.488599 0.082910 0.105519 C\n0.511401 0.917090 0.894481 C\n0.168254 0.987347 0.080381 C\n0.831746 0.012653 0.919619 C\n0.520781 0.129760 0.448143 C\n0.479219 0.870240 0.551857 C\n0.393539 0.065328 0.348706 C\n0.606461 0.934672 0.651294 C\n0.551926 0.880796 0.380885 C\n0.448074 0.119204 0.619115 C\n0.871419 0.998162 0.271361 C\n0.128581 0.001838 0.728639 C\n0.802063 0.245723 0.254807 C\n0.197937 0.754277 0.745193 C\n0.083623 0.312303 0.308144 C\n0.916377 0.687697 0.691856 C\n0.036706 0.578619 0.381331 C\n0.963294 0.421381 0.618669 C\n0.756081 0.574892 0.426357 C\n0.243919 0.425108 0.573643 C\n0.767247 0.494126 0.323064 C\n0.232753 0.505874 0.676936 C\n0.848738 0.359866 0.459630 C\n0.151262 0.640134 0.540370 C\n0.133858 0.291788 0.422336 C\n0.866142 0.708212 0.577664 C\n0.875417 0.099865 0.476376 C\n0.124583 0.900135 0.523624 C\n0.908236 0.004366 0.374239 C\n0.091764 0.995634 0.625761 C\n0.110666 0.667621 0.259518 O\n0.889334 0.332379 0.740482 O\n0.738184 0.523755 0.138237 O\n0.261816 0.476245 0.861763 O\n0.060387 0.263361 0.142296 O\n0.939613 0.736639 0.857704 O\n0.095634 0.766384 0.974407 O\n0.904366 0.233616 0.025593 O\n0.246807 0.382272 0.975898 O\n0.753193 0.617728 0.024102 O\n0.601414 0.884458 0.010593 O\n0.398586 0.115542 0.989407 O\n0.410139 0.407178 0.080805 O\n0.589861 0.592822 0.919195 O\n0.786612 0.895083 0.125860 O\n0.213388 0.104917 0.874140 O\n0.469957 0.553645 0.229930 O\n0.530043 0.446355 0.770070 O\n0.454332 0.968426 0.235753 O\n0.545668 0.031574 0.764247 O\n0.249776 0.170012 0.213892 O\n0.750224 0.829988 0.786108 O\n0.607914 0.172566 0.094085 O\n0.392086 0.827434 0.905915 O\n0.093674 0.027783 0.055713 O\n0.906326 0.972217 0.944287 O\n0.479851 0.151654 0.488774 O\n0.520149 0.848346 0.511226 O\n0.271553 0.044069 0.331391 O\n0.728447 0.955931 0.668609 O\n0.527197 0.747566 0.378282 O\n0.472803 0.252434 0.621718 O\n0.874891 0.887349 0.245872 O\n0.125109 0.112651 0.754128 O\n0.767690 0.276575 0.217521 O\n0.232310 0.723425 0.782479 O\n0.216350 0.388283 0.305512 O\n0.783650 0.611717 0.694488 O\n0.163924 0.671328 0.381481 O\n0.836076 0.328672 0.618519 O\n0.719290 0.663591 0.453226 O\n0.280710 0.336409 0.546774 O\n0.730535 0.544673 0.290718 O\n0.269465 0.455327 0.709282 O\n0.824559 0.412838 0.500191 O\n0.175441 0.587162 0.499809 O\n0.270581 0.344686 0.425124 O\n0.729419 0.655314 0.574876 O\n0.859758 0.050155 0.514301 O\n0.140242 0.949845 0.485699 O\n0.914023 0.879661 0.362928 O\n0.085977 0.120339 0.637072 O\n",
"nsites": 128,
"nelements": 4,
"elements": [
"H",
"Ru",
"C",
"O"
],
"chemical_system": "C-H-O-Ru",
"density": 2.452517534817598,
"density_atomic": 0.06134531573984714,
"volume": 2086.548882441516,
"volume_molar": 9.816789900533987,
"formula_full": "H8 Ru16 C52 O52",
"formula_reduced": "H2Ru4(CO)13",
"formula_anonymous": "A2B4C13D13",
"energy": -1026.87496755,
"energy_per_atom": -8.022460683984376,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -991.15096755,
"band_gap": 1.7978999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0176805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.630000Z",
"spacegroup": 2
},
{
"id": "mp-686087",
"created_at": "2022-09-04T14:40:57.941809Z",
"structure_string": "Li9 Nb48 Cl120\n1.0\n17.156129 0.015961 -6.075478\n-8.554104 14.813155 -6.046733\n-0.009026 0.019514 18.200851\nLi Nb Cl\n9 48 120\ndirect\n0.249699 0.414127 0.163926 Li\n0.585625 0.249848 0.835515 Li\n0.413360 0.163574 0.249497 Li\n0.807664 0.750895 0.558117 Li\n0.943565 0.750624 0.693841 Li\n0.750296 0.192725 0.443061 Li\n0.807323 0.556913 0.249509 Li\n0.943343 0.693085 0.249843 Li\n0.749948 0.056911 0.306789 Li\n0.025515 0.482813 0.891999 Nb\n0.109880 0.976882 0.518942 Nb\n0.020184 0.475543 0.609831 Nb\n0.109859 0.633122 0.590924 Nb\n0.091503 0.457225 0.483943 Nb\n0.392033 0.908948 0.866255 Nb\n0.091521 0.134472 0.607739 Nb\n0.020444 0.044640 0.410350 Nb\n0.390998 0.980651 0.523812 Nb\n0.132298 0.608730 0.089501 Nb\n0.041907 0.411701 0.016306 Nb\n0.366510 0.410218 0.890887 Nb\n0.589454 0.980671 0.956422 Nb\n0.024088 0.042377 0.132901 Nb\n0.041214 0.130321 0.025548 Nb\n0.408878 0.890960 0.367100 Nb\n0.516132 0.908678 0.542087 Nb\n0.366797 0.457684 0.476408 Nb\n0.522142 0.393526 0.981217 Nb\n0.540937 0.517821 0.908562 Nb\n0.129533 0.023890 0.042279 Nb\n0.522606 0.632639 0.542815 Nb\n0.542067 0.525644 0.633606 Nb\n0.516574 0.104441 0.974068 Nb\n0.481002 0.890044 0.022170 Nb\n0.458445 0.476725 0.371087 Nb\n0.474403 0.369923 0.459151 Nb\n0.866924 0.974887 0.958457 Nb\n0.457258 0.482880 0.087346 Nb\n0.473995 0.607617 0.016428 Nb\n0.628543 0.542007 0.525824 Nb\n0.480849 0.087526 0.458511 Nb\n0.587742 0.104655 0.629687 Nb\n0.957830 0.868090 0.977466 Nb\n0.974636 0.958451 0.871816 Nb\n0.410615 0.015476 0.040229 Nb\n0.628079 0.587506 0.102778 Nb\n0.958520 0.590662 0.980808 Nb\n0.869804 0.395041 0.910692 Nb\n0.602948 0.015225 0.474510 Nb\n0.985300 0.958674 0.588170 Nb\n0.913960 0.871662 0.395722 Nb\n0.603742 0.086264 0.127413 Nb\n0.914089 0.542711 0.518423 Nb\n0.897591 0.370462 0.413925 Nb\n0.985287 0.526521 0.397351 Nb\n0.897520 0.026960 0.483724 Nb\n0.975935 0.517343 0.103879 Nb\n0.125009 0.984296 0.895869 Cl\n0.023681 0.709360 0.627639 Cl\n0.106126 0.921399 0.626298 Cl\n0.023512 0.814765 0.396172 Cl\n0.051419 0.448667 0.749883 Cl\n0.078307 0.374319 0.894875 Cl\n0.183675 0.605817 0.979373 Cl\n0.269630 0.910681 0.895858 Cl\n0.141925 0.627162 0.730458 Cl\n0.014776 0.103370 0.873931 Cl\n0.106010 0.684651 0.479666 Cl\n0.250223 0.948764 0.551046 Cl\n0.249740 0.800895 0.698438 Cl\n0.127443 0.420876 0.606196 Cl\n0.088380 0.485273 0.359458 Cl\n0.103504 0.873034 0.014910 Cl\n0.088529 0.103249 0.729285 Cl\n0.357328 0.768232 0.872239 Cl\n0.014907 0.411669 0.141112 Cl\n0.103720 0.731456 0.088935 Cl\n0.230623 0.603612 0.588538 Cl\n0.125635 0.641303 0.229983 Cl\n0.295707 0.373495 0.978618 Cl\n0.316210 0.521071 0.894352 Cl\n0.199021 0.301859 0.750325 Cl\n0.268803 0.857825 0.372690 Cl\n0.127399 0.206402 0.521342 Cl\n0.394247 0.873561 0.578113 Cl\n0.199637 0.397516 0.448903 Cl\n0.051337 0.102691 0.301652 Cl\n0.479025 0.873409 0.795416 Cl\n0.373524 0.979156 0.295896 Cl\n0.077978 0.204075 0.183530 Cl\n0.589106 0.857777 0.985456 Cl\n0.230969 0.127242 0.642288 Cl\n0.103490 0.302112 0.051033 Cl\n0.300857 0.749896 0.198626 Cl\n0.206293 0.521583 0.127236 Cl\n0.372778 0.269354 0.857827 Cl\n0.514903 0.642301 0.911002 Cl\n0.371965 0.603627 0.514550 Cl\n0.142324 0.014647 0.411398 Cl\n0.396042 0.410796 0.768816 Cl\n0.410830 0.768858 0.396142 Cl\n0.396009 0.485072 0.627156 Cl\n0.293834 0.421182 0.315243 Cl\n0.374197 0.894240 0.077956 Cl\n0.316354 0.295935 0.421782 Cl\n0.698304 0.948660 0.897474 Cl\n0.551023 0.800617 0.602482 Cl\n0.183027 0.077658 0.204365 Cl\n0.577996 0.683881 0.704423 Cl\n0.394631 0.020530 0.816488 Cl\n0.520340 0.894641 0.316614 Cl\n0.203732 0.182844 0.077794 Cl\n0.485143 0.627138 0.396620 Cl\n0.602174 0.551238 0.801261 Cl\n0.552288 0.251138 0.948937 Cl\n0.578834 0.393821 0.872591 Cl\n0.357738 0.088537 0.485061 Cl\n0.641210 0.911107 0.514785 Cl\n0.421996 0.605385 0.125677 Cl\n0.448669 0.750198 0.051019 Cl\n0.396743 0.447827 0.199019 Cl\n0.514791 0.373595 0.603883 Cl\n0.795751 0.816035 0.922134 Cl\n0.478425 0.105660 0.684650 Cl\n0.603421 0.976678 0.183946 Cl\n0.420923 0.315384 0.294137 Cl\n0.816645 0.921877 0.796332 Cl\n0.447650 0.198356 0.396651 Cl\n0.301942 0.050891 0.103325 Cl\n0.683971 0.707573 0.580733 Cl\n0.626423 0.105253 0.922221 Cl\n0.703543 0.578088 0.683268 Cl\n0.604431 0.515715 0.374941 Cl\n0.588301 0.229678 0.603169 Cl\n0.604181 0.588564 0.229035 Cl\n0.859828 0.984705 0.588219 Cl\n0.625931 0.396848 0.485158 Cl\n0.484949 0.358714 0.088610 Cl\n0.626600 0.730083 0.141090 Cl\n0.796277 0.479951 0.874115 Cl\n0.697954 0.249059 0.801364 Cl\n0.897901 0.698662 0.948990 Cl\n0.771618 0.874982 0.359756 Cl\n0.411634 0.140941 0.014889 Cl\n0.919159 0.792544 0.816045 Cl\n0.625528 0.020256 0.703623 Cl\n0.521383 0.127031 0.206046 Cl\n0.806634 0.613484 0.556730 Cl\n0.943123 0.886355 0.693036 Cl\n0.603178 0.126525 0.419424 Cl\n0.873113 0.791575 0.476695 Cl\n0.729404 0.140477 0.624834 Cl\n0.806773 0.693312 0.249978 Cl\n0.683759 0.476702 0.103088 Cl\n0.703588 0.625635 0.020001 Cl\n0.873663 0.358911 0.769911 Cl\n0.772047 0.396860 0.412077 Cl\n0.896280 0.270481 0.911398 Cl\n0.985420 0.589195 0.857436 Cl\n0.641147 0.229487 0.126211 Cl\n0.911717 0.896373 0.270810 Cl\n0.896334 0.126547 0.985179 Cl\n0.911796 0.515171 0.640664 Cl\n0.873166 0.581815 0.396279 Cl\n0.749876 0.193146 0.306576 Cl\n0.749825 0.056687 0.443170 Cl\n0.896406 0.313993 0.523432 Cl\n0.985067 0.896047 0.127853 Cl\n0.860074 0.375283 0.272064 Cl\n0.729817 0.088506 0.104167 Cl\n0.817214 0.395106 0.020963 Cl\n0.919440 0.626810 0.103337 Cl\n0.943169 0.556759 0.249914 Cl\n0.979720 0.184489 0.605482 Cl\n0.896480 0.081916 0.373220 Cl\n0.979942 0.295147 0.374334 Cl\n0.872957 0.014726 0.104117 Cl\n",
"nsites": 177,
"nelements": 3,
"elements": [
"Li",
"Nb",
"Cl"
],
"chemical_system": "Cl-Li-Nb",
"density": 3.1474695726778537,
"density_atomic": 0.03822720144351396,
"volume": 4630.210774428316,
"volume_molar": 15.753548605692616,
"formula_full": "Li9 Nb48 Cl120",
"formula_reduced": "Li3(Nb2Cl5)8",
"formula_anonymous": "A3B16C40",
"energy": -1026.87184991,
"energy_per_atom": -5.80153587519774,
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"energy_uncorrected": -953.19184991,
"band_gap": 0.0310000000000001,
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"is_magnetic": true,
"total_magnetization": 0.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09Z",
"spacegroup": 1
},
{
"id": "mp-1205238",
"created_at": "2022-09-04T14:44:02.508469Z",
"structure_string": "Mn32 P16 O80\n1.0\n13.285505 0.000000 0.000000\n0.000000 9.653731 0.000000\n0.000000 3.688819 11.771361\nMn P O\n32 16 80\ndirect\n0.011945 0.804340 0.699023 Mn\n0.511945 0.195660 0.800977 Mn\n0.988055 0.195660 0.300977 Mn\n0.488055 0.804340 0.199023 Mn\n0.494377 0.783459 0.695961 Mn\n0.994377 0.216541 0.804039 Mn\n0.505623 0.216541 0.304039 Mn\n0.005623 0.783459 0.195961 Mn\n0.241957 0.286477 0.196667 Mn\n0.741957 0.713523 0.303333 Mn\n0.758043 0.713523 0.803333 Mn\n0.258043 0.286477 0.696667 Mn\n0.758209 0.301028 0.194840 Mn\n0.258209 0.698972 0.305160 Mn\n0.241791 0.698972 0.805160 Mn\n0.741791 0.301028 0.694840 Mn\n0.428229 0.528079 0.604671 Mn\n0.928229 0.471921 0.895329 Mn\n0.571771 0.471921 0.395329 Mn\n0.071771 0.528079 0.104671 Mn\n0.928826 0.545441 0.598918 Mn\n0.428826 0.454559 0.901082 Mn\n0.071174 0.454559 0.401082 Mn\n0.571174 0.545441 0.098918 Mn\n0.177584 0.026324 0.116904 Mn\n0.677584 0.973676 0.383096 Mn\n0.822416 0.973676 0.883096 Mn\n0.322416 0.026324 0.616904 Mn\n0.679485 0.040835 0.086530 Mn\n0.179485 0.959165 0.413470 Mn\n0.320515 0.959165 0.913470 Mn\n0.820515 0.040835 0.586530 Mn\n0.174926 0.370836 0.925046 P\n0.674926 0.629164 0.574954 P\n0.825074 0.629164 0.074954 P\n0.325074 0.370836 0.425046 P\n0.670654 0.386634 0.923114 P\n0.170654 0.613366 0.576886 P\n0.329346 0.613366 0.076886 P\n0.829346 0.386634 0.423114 P\n0.418819 0.884759 0.426871 P\n0.918819 0.115241 0.073129 P\n0.581181 0.115241 0.573129 P\n0.081181 0.884759 0.926871 P\n0.925483 0.877838 0.422796 P\n0.425483 0.122162 0.077204 P\n0.074517 0.122162 0.577204 P\n0.574517 0.877838 0.922796 P\n0.080899 0.529312 0.548130 O\n0.580899 0.470688 0.951870 O\n0.919101 0.470688 0.451870 O\n0.419101 0.529312 0.048130 O\n0.591705 0.527329 0.548852 O\n0.091705 0.472671 0.951148 O\n0.408295 0.472671 0.451148 O\n0.908295 0.527329 0.048852 O\n0.340877 0.012928 0.070991 O\n0.840877 0.987072 0.429009 O\n0.659123 0.987072 0.929009 O\n0.159123 0.012928 0.570991 O\n0.833617 0.030220 0.032240 O\n0.333617 0.969780 0.467760 O\n0.166383 0.969780 0.967760 O\n0.666383 0.030220 0.532240 O\n0.454404 0.753614 0.526121 O\n0.954404 0.246386 0.973879 O\n0.545596 0.246386 0.473879 O\n0.045596 0.753614 0.026121 O\n0.943796 0.772848 0.543997 O\n0.443796 0.227152 0.956003 O\n0.056204 0.227152 0.456003 O\n0.556204 0.772848 0.043997 O\n0.202588 0.246750 0.033578 O\n0.702588 0.753250 0.466422 O\n0.797412 0.753250 0.966422 O\n0.297412 0.246750 0.533578 O\n0.704814 0.269034 0.033002 O\n0.204814 0.730966 0.466998 O\n0.295186 0.730966 0.966998 O\n0.795186 0.269034 0.533002 O\n0.143188 0.302797 0.831047 O\n0.643188 0.697203 0.668953 O\n0.856812 0.697203 0.168953 O\n0.356812 0.302797 0.331047 O\n0.641366 0.318194 0.828978 O\n0.141366 0.681806 0.671022 O\n0.358634 0.681806 0.171022 O\n0.858634 0.318194 0.328978 O\n0.381887 0.831290 0.327189 O\n0.881887 0.168710 0.172811 O\n0.618113 0.168710 0.672811 O\n0.118113 0.831290 0.827189 O\n0.900011 0.791849 0.338665 O\n0.400011 0.208151 0.161335 O\n0.099989 0.208151 0.661335 O\n0.599989 0.791849 0.838665 O\n0.268493 0.469472 0.881939 O\n0.768493 0.530528 0.618061 O\n0.731507 0.530528 0.118061 O\n0.231507 0.469472 0.381939 O\n0.759174 0.494474 0.879467 O\n0.259174 0.505526 0.620533 O\n0.240826 0.505526 0.120533 O\n0.740826 0.494474 0.379467 O\n0.022029 0.970321 0.381070 O\n0.522029 0.029679 0.118930 O\n0.977971 0.029679 0.618930 O\n0.477971 0.970321 0.881070 O\n0.506821 0.992604 0.382189 O\n0.006821 0.007396 0.117811 O\n0.493179 0.007396 0.617811 O\n0.993179 0.992604 0.882189 O\n0.405623 0.333173 0.705620 O\n0.905623 0.666827 0.794380 O\n0.594377 0.666827 0.294380 O\n0.094377 0.333173 0.205620 O\n0.952563 0.415854 0.758470 O\n0.452563 0.584146 0.741530 O\n0.047437 0.584146 0.241530 O\n0.547437 0.415854 0.258470 O\n0.149479 0.832908 0.214220 O\n0.649479 0.167092 0.285780 O\n0.850521 0.167092 0.785780 O\n0.350521 0.832908 0.714220 O\n0.704925 0.913424 0.248472 O\n0.204925 0.086576 0.251528 O\n0.295075 0.086576 0.751528 O\n0.795075 0.913424 0.748472 O\n",
"nsites": 128,
"nelements": 3,
"elements": [
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"P",
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],
"chemical_system": "Mn-O-P",
"density": 3.8865150541983833,
"density_atomic": 0.08478324420157007,
"volume": 1509.732273227044,
"volume_molar": 7.10298457756878,
"formula_full": "Mn32 P16 O80",
"formula_reduced": "Mn2PO5",
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"updated_at": "2021-11-28T01:36:34.543000Z",
"spacegroup": 14
},
{
"id": "mp-706302",
"created_at": "2022-09-04T14:39:11.083435Z",
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"elements": [
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"P",
"H",
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],
"chemical_system": "Al-H-O-P",
"density": 2.0639493723149576,
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"formula_full": "Al16 P16 H32 O88",
"formula_reduced": "Al2P2H4O11",
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"energy": -1026.6302424,
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"updated_at": "2021-11-28T01:34:32.472000Z",
"spacegroup": 61
},
{
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"structure_string": "Sr20 Ca12 Fe16 Co16 O80\n1.0\n-0.008749 -0.008061 10.797821\n11.247176 0.006548 -0.008561\n-5.610154 15.828867 -5.405059\nSr Ca Fe Co O\n20 12 16 16 80\ndirect\n0.305926 0.061148 0.609036 Sr\n0.310001 0.562025 0.609272 Sr\n0.808011 0.068428 0.610018 Sr\n0.808856 0.562537 0.610144 Sr\n0.199117 0.434423 0.386328 Sr\n0.198149 0.440028 0.894118 Sr\n0.697426 0.435941 0.388297 Sr\n0.694784 0.937817 0.386485 Sr\n0.700747 0.935796 0.894082 Sr\n0.055843 0.295992 0.610686 Sr\n0.058344 0.797321 0.610353 Sr\n0.559612 0.298998 0.610631 Sr\n0.558193 0.792839 0.610255 Sr\n0.448754 0.203636 0.387101 Sr\n0.451247 0.208021 0.893154 Sr\n0.445788 0.699790 0.386061 Sr\n0.446772 0.706686 0.894078 Sr\n0.942269 0.202597 0.386766 Sr\n0.951147 0.205459 0.893648 Sr\n0.946076 0.702959 0.385962 Sr\n0.303650 0.066721 0.105712 Ca\n0.299128 0.570787 0.105754 Ca\n0.805239 0.065328 0.106058 Ca\n0.802460 0.569026 0.105309 Ca\n0.194330 0.927893 0.389526 Ca\n0.198696 0.933190 0.896198 Ca\n0.699241 0.433557 0.895800 Ca\n0.057380 0.286242 0.107330 Ca\n0.051794 0.788217 0.106243 Ca\n0.553341 0.288360 0.106195 Ca\n0.548611 0.790399 0.106530 Ca\n0.949686 0.710732 0.896658 Ca\n0.104301 0.085564 0.247318 Fe\n0.111372 0.090819 0.754633 Fe\n0.102072 0.588679 0.242199 Fe\n0.106640 0.596137 0.753098 Fe\n0.601267 0.085983 0.241537 Fe\n0.608692 0.093705 0.750645 Fe\n0.603457 0.587934 0.243803 Fe\n0.612604 0.591404 0.755767 Fe\n0.353318 0.405862 0.242052 Fe\n0.360250 0.409522 0.751329 Fe\n0.350691 0.907652 0.247411 Fe\n0.358106 0.909892 0.755080 Fe\n0.853944 0.407572 0.244316 Fe\n0.858002 0.415437 0.758073 Fe\n0.853757 0.905646 0.242648 Fe\n0.861838 0.907215 0.751775 Fe\n0.011464 0.000864 0.006076 Co\n0.002365 0.998477 0.496300 Co\n0.006874 0.502141 0.004045 Co\n0.005021 0.499489 0.498702 Co\n0.508320 0.001757 0.005757 Co\n0.505202 0.999447 0.498614 Co\n0.509492 0.505005 0.007560 Co\n0.505338 0.498915 0.498372 Co\n0.260951 0.251397 0.005650 Co\n0.253393 0.248578 0.496475 Co\n0.256954 0.754375 0.006341 Co\n0.254516 0.748052 0.499031 Co\n0.760692 0.257089 0.009562 Co\n0.753401 0.251733 0.498916 Co\n0.756775 0.750951 0.002949 Co\n0.753893 0.749645 0.499471 Co\n0.118171 0.110069 0.488554 O\n0.130160 0.115584 0.991714 O\n0.131041 0.627322 0.491861 O\n0.122470 0.630623 0.991211 O\n0.623091 0.125457 0.490522 O\n0.637048 0.134207 0.996613 O\n0.622674 0.620163 0.491036 O\n0.623452 0.616324 0.993337 O\n0.137422 0.383515 0.018594 O\n0.134898 0.369544 0.504472 O\n0.132186 0.883490 0.013655 O\n0.130869 0.876091 0.504189 O\n0.641238 0.384820 0.019178 O\n0.633450 0.377217 0.506980 O\n0.637293 0.883806 0.016415 O\n0.627235 0.881044 0.505516 O\n0.367907 0.113643 0.488815 O\n0.379251 0.117601 0.993381 O\n0.374917 0.617484 0.489780 O\n0.374009 0.623747 0.995582 O\n0.871599 0.122526 0.490812 O\n0.886004 0.115232 0.995858 O\n0.876525 0.622488 0.490820 O\n0.873238 0.613268 0.989410 O\n0.392934 0.390737 0.015583 O\n0.385737 0.379362 0.506571 O\n0.384103 0.883900 0.019040 O\n0.373377 0.870715 0.503710 O\n0.881596 0.376224 0.014555 O\n0.882132 0.377399 0.507097 O\n0.890008 0.883483 0.016583 O\n0.885013 0.886793 0.504483 O\n0.095185 0.103720 0.142580 O\n0.085929 0.093683 0.644801 O\n0.086684 0.604686 0.137197 O\n0.081397 0.594448 0.642570 O\n0.591508 0.104279 0.137992 O\n0.578721 0.092865 0.639010 O\n0.592232 0.608158 0.140642 O\n0.588481 0.594945 0.646851 O\n0.435937 0.404641 0.351559 O\n0.449388 0.406166 0.860051 O\n0.437572 0.909155 0.358269 O\n0.447493 0.907768 0.864017 O\n0.939105 0.408340 0.354463 O\n0.944427 0.405378 0.865633 O\n0.941675 0.906500 0.353267 O\n0.948297 0.895752 0.860096 O\n0.342513 0.282784 0.139449 O\n0.330620 0.296424 0.640241 O\n0.338037 0.786102 0.144390 O\n0.331931 0.798483 0.644592 O\n0.845126 0.283398 0.141096 O\n0.835625 0.304081 0.649350 O\n0.840819 0.784031 0.138894 O\n0.832819 0.798294 0.641030 O\n0.188276 0.199562 0.357403 O\n0.194908 0.209502 0.861611 O\n0.185234 0.704151 0.351440 O\n0.193966 0.715389 0.858839 O\n0.685049 0.197221 0.350010 O\n0.691792 0.213864 0.857481 O\n0.686668 0.698518 0.354017 O\n0.700112 0.707749 0.863458 O\n0.420513 0.059913 0.239262 O\n0.431693 0.063683 0.752163 O\n0.421120 0.561446 0.237784 O\n0.432595 0.566392 0.752025 O\n0.921420 0.062312 0.239335 O\n0.932256 0.064517 0.752392 O\n0.921596 0.562231 0.238597 O\n0.930688 0.573866 0.760617 O\n0.171833 0.429910 0.238814 O\n0.182980 0.440803 0.753049 O\n0.169555 0.926178 0.246885 O\n0.181820 0.935067 0.760133 O\n0.672445 0.428337 0.239551 O\n0.679861 0.434188 0.760119 O\n0.672393 0.927868 0.238936 O\n0.685075 0.939539 0.752824 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Fe",
"Co",
"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 4.621400841799303,
"density_atomic": 0.07491252395450353,
"volume": 1922.2420017172994,
"volume_molar": 8.038897159115097,
"formula_full": "Sr20 Ca12 Fe16 Co16 O80",
"formula_reduced": "Sr5Ca3Fe4(CoO5)4",
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"total_magnetization": 129.9412232,
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"updated_at": "2021-11-28T01:38:29.926000Z",
"spacegroup": 1
},
{
"id": "mp-1204100",
"created_at": "2022-09-04T14:46:55.478986Z",
"structure_string": "Na4 Ca4 Al12 Si18 H32 O76\n1.0\n0.000000 -0.000000 6.644353\n9.366842 -0.000000 3.322177\n0.000000 28.610926 3.322177\nNa Ca Al Si H O\n4 4 12 18 32 76\ndirect\n0.174293 0.436811 0.977185 Na\n0.588289 0.563189 0.022815 Na\n0.361104 0.063189 0.477185 Na\n0.901478 0.936811 0.522815 Na\n0.232974 0.956588 0.846121 Ca\n0.035683 0.043412 0.153879 Ca\n0.939562 0.543412 0.346121 Ca\n0.829094 0.456588 0.653879 Ca\n0.361027 0.075975 0.939082 Al\n0.376084 0.924025 0.060918 Al\n0.187003 0.424025 0.439082 Al\n0.050109 0.575975 0.560918 Al\n0.554248 0.408865 0.774482 Al\n0.737596 0.591135 0.225518 Al\n0.713113 0.091135 0.274482 Al\n0.078730 0.908865 0.725518 Al\n0.409716 0.578130 0.895440 Al\n0.883287 0.421870 0.104560 Al\n0.737846 0.921870 0.395440 Al\n0.055157 0.078130 0.604560 Al\n0.756313 0.000000 0.000000 Si\n0.506313 0.500000 0.500000 Si\n0.856946 0.508350 0.837262 Si\n0.202558 0.491650 0.162738 Si\n0.115295 0.991650 0.337262 Si\n0.444208 0.008350 0.662738 Si\n0.238201 0.810843 0.971296 Si\n0.020340 0.189157 0.028704 Si\n0.799044 0.689157 0.471296 Si\n0.959497 0.310843 0.528704 Si\n0.162075 0.684022 0.805945 Si\n0.652042 0.315978 0.194055 Si\n0.596096 0.815978 0.305945 Si\n0.718020 0.184022 0.694055 Si\n0.320350 0.306752 0.860664 Si\n0.487766 0.693248 0.139336 Si\n0.377102 0.193248 0.360664 Si\n0.931014 0.806752 0.639336 Si\n0.791163 0.061716 0.908927 H\n0.761807 0.938284 0.091073 H\n0.602879 0.438284 0.408927 H\n0.450091 0.561716 0.591073 H\n0.803884 0.154346 0.863563 H\n0.821792 0.845654 0.136437 H\n0.708229 0.345654 0.363563 H\n0.417446 0.654346 0.636437 H\n0.705269 0.792311 0.806814 H\n0.304395 0.207689 0.193186 H\n0.247581 0.707689 0.306814 H\n0.262084 0.292311 0.693186 H\n0.614435 0.934325 0.778109 H\n0.326868 0.065675 0.221891 H\n0.298760 0.565675 0.278109 H\n0.142544 0.434325 0.721891 H\n0.785584 0.609309 0.933795 H\n0.328688 0.390690 0.066205 H\n0.144893 0.890691 0.433795 H\n0.469378 0.109310 0.566205 H\n0.867094 0.703085 0.966263 H\n0.536442 0.296915 0.033737 H\n0.320179 0.796915 0.466263 H\n0.583357 0.203085 0.533737 H\n0.055293 0.243460 0.803772 H\n0.102525 0.756540 0.196228 H\n0.048754 0.256540 0.303772 H\n0.609065 0.743460 0.696228 H\n0.002473 0.143728 0.769034 H\n0.915235 0.856272 0.230966 H\n0.896201 0.356272 0.269034 H\n0.521507 0.643728 0.730966 H\n0.683113 0.565274 0.883172 O\n0.131559 0.434726 0.116828 O\n0.998387 0.934726 0.383172 O\n0.316285 0.065274 0.616828 O\n0.760151 0.450021 0.796751 O\n0.006923 0.549979 0.203249 O\n0.960172 0.049979 0.296751 O\n0.306902 0.950021 0.703249 O\n0.621203 0.043274 0.955085 O\n0.619562 0.956726 0.044915 O\n0.414477 0.456726 0.455085 O\n0.326288 0.543274 0.544915 O\n0.347650 0.148076 0.882628 O\n0.378354 0.851924 0.117372 O\n0.245725 0.351924 0.382628 O\n0.980278 0.648076 0.617372 O\n0.100309 0.843891 0.783482 O\n0.727682 0.156109 0.216518 O\n0.694200 0.656109 0.283482 O\n0.633791 0.343891 0.716518 O\n0.317362 0.646857 0.952595 O\n0.916815 0.353143 0.047405 O\n0.714220 0.853143 0.452595 O\n0.019957 0.146857 0.547405 O\n0.257612 0.699033 0.855022 O\n0.811667 0.300967 0.144978 O\n0.706645 0.800967 0.355022 O\n0.862634 0.199033 0.644978 O\n0.473409 0.289977 0.811880 O\n0.575266 0.710023 0.188120 O\n0.513386 0.210023 0.311880 O\n0.035289 0.789977 0.688120 O\n0.177844 0.188753 0.981068 O\n0.347665 0.811247 0.018932 O\n0.116597 0.311247 0.481068 O\n0.908912 0.688753 0.518932 O\n0.301605 0.916973 0.931329 O\n0.149907 0.083027 0.068671 O\n0.968578 0.583027 0.431329 O\n0.982935 0.416973 0.568671 O\n0.335155 0.568092 0.770331 O\n0.673577 0.431908 0.229669 O\n0.653247 0.931908 0.270331 O\n0.855486 0.068092 0.729669 O\n0.365806 0.412133 0.897513 O\n0.675452 0.587867 0.102487 O\n0.527939 0.087867 0.397513 O\n0.013319 0.912133 0.602487 O\n0.064701 0.375827 0.851338 O\n0.291866 0.624173 0.148662 O\n0.190528 0.124173 0.351338 O\n0.666040 0.875827 0.648662 O\n0.938202 0.643427 0.817763 O\n0.399391 0.356573 0.182237 O\n0.331628 0.856573 0.317763 O\n0.505964 0.143427 0.682237 O\n0.972561 0.863238 0.983550 O\n0.819349 0.136762 0.016450 O\n0.585799 0.636762 0.483550 O\n0.706111 0.363238 0.516450 O\n0.890786 0.078876 0.882490 O\n0.852153 0.921124 0.117510 O\n0.719662 0.421124 0.382490 O\n0.523277 0.578876 0.617510 O\n0.572674 0.872331 0.801414 O\n0.246419 0.127669 0.198586 O\n0.195005 0.627669 0.301414 O\n0.124088 0.372331 0.698586 O\n0.839291 0.612277 0.964496 O\n0.416065 0.387723 0.035504 O\n0.201568 0.887723 0.464496 O\n0.553788 0.112277 0.535504 O\n0.097700 0.144663 0.792697 O\n0.035060 0.855337 0.207303 O\n0.992363 0.355337 0.292697 O\n0.640398 0.644663 0.707303 O\n",
"nsites": 146,
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"elements": [
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"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-Na-O-Si",
"density": 2.172648033213872,
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"volume": 1780.646892799688,
"volume_molar": 7.344730296093392,
"formula_full": "Na4 Ca4 Al12 Si18 H32 O76",
"formula_reduced": "Na2Ca2Al6Si9(H8O19)2",
"formula_anonymous": "A2B2C6D9E16F38",
"energy": -1025.96273673,
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"updated_at": "2021-11-28T01:37:47.377000Z",
"spacegroup": 43
},
{
"id": "mp-579214",
"created_at": "2022-09-04T14:39:44.107643Z",
"structure_string": "Rb12 Mo16 P16 O88\n1.0\n7.247641 -7.282635 0.000000\n7.247641 7.282635 0.000000\n0.000000 0.000000 19.603163\nRb Mo P O\n12 16 16 88\ndirect\n0.791938 0.791938 0.000000 Rb\n0.013261 0.112887 0.875373 Rb\n0.387987 0.513361 0.629486 Rb\n0.112887 0.013261 0.124627 Rb\n0.612013 0.486639 0.129486 Rb\n0.887113 0.986739 0.624627 Rb\n0.710785 0.289215 0.750000 Rb\n0.486639 0.612013 0.870514 Rb\n0.986739 0.887113 0.375373 Rb\n0.289215 0.710785 0.250000 Rb\n0.208062 0.208062 0.500000 Rb\n0.513361 0.387987 0.370514 Rb\n0.017373 0.633474 0.560704 Mo\n0.982627 0.366526 0.060704 Mo\n0.391665 0.755770 0.434684 Mo\n0.896196 0.744823 0.814306 Mo\n0.255177 0.103804 0.685694 Mo\n0.516513 0.862170 0.689535 Mo\n0.755770 0.391665 0.565316 Mo\n0.744823 0.896196 0.185694 Mo\n0.137830 0.483487 0.810465 Mo\n0.608335 0.244230 0.934684 Mo\n0.633474 0.017373 0.439296 Mo\n0.103804 0.255177 0.314306 Mo\n0.483487 0.137830 0.189535 Mo\n0.366526 0.982627 0.939296 Mo\n0.244230 0.608335 0.065316 Mo\n0.862170 0.516513 0.310465 Mo\n0.738582 0.156329 0.080097 P\n0.453326 0.857827 0.090443 P\n0.644323 0.952712 0.840871 P\n0.764069 0.656492 0.669151 P\n0.355677 0.047288 0.340871 P\n0.843671 0.261418 0.419903 P\n0.857827 0.453326 0.909557 P\n0.343508 0.235931 0.830849 P\n0.261418 0.843671 0.580097 P\n0.142173 0.546674 0.409557 P\n0.546674 0.142173 0.590443 P\n0.656492 0.764069 0.330849 P\n0.235931 0.343508 0.169151 P\n0.156329 0.738582 0.919903 P\n0.047288 0.355677 0.659129 P\n0.952712 0.644323 0.159129 P\n0.814282 0.399163 0.393406 O\n0.766583 0.677715 0.358192 O\n0.977069 0.207260 0.396114 O\n0.885826 0.523096 0.535931 O\n0.637667 0.950063 0.761702 O\n0.230675 0.021838 0.986967 O\n0.683304 0.905037 0.358473 O\n0.480924 0.721540 0.734561 O\n0.730351 0.170621 0.395014 O\n0.476904 0.114174 0.964069 O\n0.135938 0.554575 0.490225 O\n0.677715 0.766583 0.641808 O\n0.738047 0.155878 0.000662 O\n0.021838 0.230675 0.013033 O\n0.355082 0.749655 0.114023 O\n0.318052 0.907465 0.364030 O\n0.286619 0.480381 0.145826 O\n0.170622 0.730351 0.604986 O\n0.269649 0.829378 0.895014 O\n0.656155 0.764962 0.251865 O\n0.407094 0.181202 0.609782 O\n0.094963 0.316696 0.141527 O\n0.519619 0.713381 0.354174 O\n0.864062 0.445425 0.990225 O\n0.905037 0.683304 0.641527 O\n0.485451 0.091744 0.374076 O\n0.480381 0.286619 0.854174 O\n0.792740 0.022931 0.103886 O\n0.362333 0.049937 0.261702 O\n0.022932 0.792740 0.896114 O\n0.181202 0.407094 0.390218 O\n0.399163 0.814282 0.606594 O\n0.681948 0.092535 0.864030 O\n0.343845 0.235038 0.751865 O\n0.322285 0.233417 0.141808 O\n0.930938 0.878992 0.764816 O\n0.749392 0.854015 0.865220 O\n0.445425 0.864062 0.009775 O\n0.145985 0.250608 0.634780 O\n0.612918 0.013665 0.215821 O\n0.566588 0.372252 0.986394 O\n0.978162 0.769325 0.513033 O\n0.372252 0.566588 0.013606 O\n0.278460 0.519076 0.765439 O\n0.986335 0.387082 0.284179 O\n0.114174 0.476904 0.035931 O\n0.627748 0.433412 0.513606 O\n0.985959 0.407450 0.878168 O\n0.049937 0.362333 0.738298 O\n0.721540 0.480924 0.265439 O\n0.749655 0.355082 0.885977 O\n0.908256 0.514549 0.125924 O\n0.907465 0.318052 0.635970 O\n0.644918 0.250345 0.614023 O\n0.091744 0.485451 0.625924 O\n0.013665 0.612918 0.784179 O\n0.844122 0.261953 0.499338 O\n0.950063 0.637667 0.238298 O\n0.185718 0.600837 0.893406 O\n0.554575 0.135938 0.509775 O\n0.592906 0.818798 0.109782 O\n0.713381 0.519619 0.645826 O\n0.407450 0.985959 0.121832 O\n0.433412 0.627748 0.486394 O\n0.854015 0.749392 0.134780 O\n0.818798 0.592906 0.890218 O\n0.592550 0.014041 0.621832 O\n0.519076 0.278460 0.234561 O\n0.829378 0.269649 0.104986 O\n0.387082 0.986335 0.715821 O\n0.769325 0.978162 0.486967 O\n0.261953 0.844122 0.500662 O\n0.514549 0.908256 0.874076 O\n0.233417 0.322285 0.858192 O\n0.316696 0.094963 0.858473 O\n0.207260 0.977068 0.603886 O\n0.092535 0.681948 0.135970 O\n0.121008 0.069062 0.735184 O\n0.250345 0.644918 0.385977 O\n0.250608 0.145985 0.365220 O\n0.235038 0.343845 0.248135 O\n0.014041 0.592550 0.378168 O\n0.600837 0.185718 0.106594 O\n0.069062 0.121008 0.264816 O\n0.878992 0.930938 0.235184 O\n0.523096 0.885826 0.464069 O\n0.764962 0.656155 0.748135 O\n0.155878 0.738047 0.999338 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb",
"density": 3.582197508920312,
"density_atomic": 0.06378705731451827,
"volume": 2069.3853198014845,
"volume_molar": 9.441007335244057,
"formula_full": "Rb12 Mo16 P16 O88",
"formula_reduced": "Rb3Mo4(P2O11)2",
"formula_anonymous": "A3B4C4D22",
"energy": -1025.74601442,
"energy_per_atom": -7.770803139545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -914.05801442,
"band_gap": 1.1207999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1759415,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.254000Z",
"spacegroup": 20
},
{
"id": "mp-1173646",
"created_at": "2022-09-04T14:46:06.653960Z",
"structure_string": "Nd16 Re22 O76\n1.0\n8.978318 0.000000 0.000000\n0.004077 9.026559 0.000000\n0.024812 0.017949 17.975811\nNd Re O\n16 22 76\ndirect\n0.661282 0.334243 0.172768 Nd\n0.158322 0.155946 0.079107 Nd\n0.841910 0.853705 0.092800 Nd\n0.340095 0.651851 0.174571 Nd\n0.156774 0.844064 0.421799 Nd\n0.660911 0.665231 0.326929 Nd\n0.339786 0.347633 0.325579 Nd\n0.840371 0.147931 0.406623 Nd\n0.685065 0.339980 0.677810 Nd\n0.151490 0.161361 0.581409 Nd\n0.848113 0.843170 0.575339 Nd\n0.345909 0.656339 0.672717 Nd\n0.148917 0.842800 0.925001 Nd\n0.654896 0.656046 0.827416 Nd\n0.314713 0.339431 0.822349 Nd\n0.846169 0.161326 0.918452 Nd\n0.500572 0.132652 0.000257 Re\n0.367045 0.499239 0.999435 Re\n0.501780 0.865175 0.999790 Re\n0.001192 0.501422 0.066643 Re\n0.512054 0.996679 0.181687 Re\n0.987958 0.638236 0.248882 Re\n0.126006 0.000672 0.250161 Re\n0.987380 0.364546 0.251235 Re\n0.512034 0.003666 0.318259 Re\n0.000616 0.497945 0.433178 Re\n0.500699 0.135530 0.500724 Re\n0.634020 0.500230 0.500050 Re\n0.366881 0.501432 0.500060 Re\n0.499589 0.868126 0.499086 Re\n0.996921 0.488037 0.568108 Re\n0.497803 0.000895 0.682745 Re\n0.000136 0.626182 0.749783 Re\n0.136795 0.011257 0.751453 Re\n0.863029 0.011349 0.748646 Re\n0.501860 0.000721 0.817221 Re\n0.003388 0.488548 0.931721 Re\n0.634340 0.500079 0.000469 Re\n0.003751 0.999208 0.002515 O\n0.999974 0.677041 0.000227 O\n0.660544 0.281638 0.014884 O\n0.784587 0.523895 0.080967 O\n0.499412 0.498010 0.090260 O\n0.680816 0.999391 0.999589 O\n0.339475 0.715773 0.014998 O\n0.217215 0.469220 0.081517 O\n0.540104 0.832741 0.109065 O\n0.491368 0.500059 0.250079 O\n0.969735 0.339671 0.143499 O\n0.506718 0.821217 0.248029 O\n0.454546 0.163223 0.108114 O\n0.037532 0.665050 0.140657 O\n0.295158 0.976938 0.177305 O\n0.807669 0.500628 0.249949 O\n0.506900 0.179024 0.251814 O\n0.155530 0.785091 0.263613 O\n0.013878 0.997003 0.164688 O\n0.295101 0.024030 0.322906 O\n0.832448 0.770388 0.226076 O\n0.155131 0.216161 0.236534 O\n0.013859 0.004332 0.335750 O\n0.706273 0.056795 0.159086 O\n0.174196 0.500907 0.249829 O\n0.832206 0.231230 0.273880 O\n0.706163 0.943263 0.340592 O\n0.038463 0.337010 0.358177 O\n0.999806 0.992909 0.497986 O\n0.454473 0.836814 0.391645 O\n0.005651 0.314822 0.495170 O\n0.968821 0.662839 0.357374 O\n0.539824 0.167516 0.390791 O\n0.784177 0.474581 0.418644 O\n0.319176 0.002535 0.500485 O\n0.999227 0.676968 0.499518 O\n0.661864 0.285662 0.512574 O\n0.500169 0.500690 0.409798 O\n0.781553 0.536461 0.581586 O\n0.340181 0.284394 0.485705 O\n0.661286 0.718361 0.484613 O\n0.500644 0.499126 0.590086 O\n0.216986 0.528883 0.418868 O\n0.680308 0.000984 0.499648 O\n0.337264 0.717589 0.515284 O\n0.215024 0.469733 0.580819 O\n0.530681 0.840186 0.608058 O\n0.500357 0.504056 0.750047 O\n0.953498 0.330523 0.633442 O\n0.500184 0.819563 0.749986 O\n0.471922 0.160933 0.608461 O\n0.026129 0.653975 0.641831 O\n0.283004 0.955181 0.667781 O\n0.828410 0.514181 0.747956 O\n0.499947 0.179949 0.750039 O\n0.145269 0.794894 0.761776 O\n0.996126 0.006141 0.660027 O\n0.282049 0.038634 0.833557 O\n0.854772 0.794842 0.738249 O\n0.181009 0.205149 0.721505 O\n0.003445 0.006157 0.840079 O\n0.717891 0.038643 0.666606 O\n0.171545 0.514133 0.751894 O\n0.818754 0.205289 0.778483 O\n0.716860 0.954976 0.832141 O\n0.047661 0.330108 0.867052 O\n0.470106 0.839029 0.891554 O\n0.991456 0.315393 0.004834 O\n0.973717 0.653751 0.857961 O\n0.528925 0.159660 0.891976 O\n0.785475 0.469156 0.919487 O\n0.319912 0.997680 0.000175 O\n0.500235 0.499140 0.910037 O\n0.337402 0.283738 0.985643 O\n0.662224 0.715293 0.986075 O\n0.219328 0.536466 0.917829 O\n",
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"nelements": 3,
"elements": [
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"Re",
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],
"chemical_system": "Nd-O-Re",
"density": 8.686004438632896,
"density_atomic": 0.07825266726060019,
"volume": 1456.819351861229,
"volume_molar": 7.695764209473937,
"formula_full": "Nd16 Re22 O76",
"formula_reduced": "Nd8Re11O38",
"formula_anonymous": "A8B11C38",
"energy": -1025.34835295,
"energy_per_atom": -8.994283797807016,
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"formation_energy": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:24.249000Z",
"spacegroup": 1
}
]
}