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{
"id": "mp-704325",
"created_at": "2022-09-04T14:45:15.512507Z",
"structure_string": "Gd16 Mo28 O108\n1.0\n7.452458 11.644833 0.000000\n-7.452458 11.644833 0.000000\n0.000000 3.768084 14.066298\nGd Mo O\n16 28 108\ndirect\n0.184598 0.570970 0.436704 Gd\n0.551828 0.670269 0.854591 Gd\n0.075660 0.685227 0.934698 Gd\n0.827735 0.943471 0.644551 Gd\n0.172265 0.056529 0.355449 Gd\n0.924340 0.314773 0.065302 Gd\n0.448172 0.329731 0.145409 Gd\n0.056529 0.172265 0.855449 Gd\n0.670269 0.551828 0.354591 Gd\n0.429030 0.815402 0.063296 Gd\n0.943471 0.827735 0.144551 Gd\n0.815402 0.429030 0.563296 Gd\n0.314773 0.924340 0.565302 Gd\n0.570970 0.184598 0.936704 Gd\n0.329731 0.448172 0.645409 Gd\n0.685227 0.075660 0.434698 Gd\n0.831996 0.638063 0.701665 Mo\n0.110163 0.350105 0.613064 Mo\n0.743842 0.132128 0.145830 Mo\n0.056860 0.454305 0.834325 Mo\n0.757002 0.365564 0.855206 Mo\n0.981069 0.880914 0.398711 Mo\n0.350105 0.110163 0.113064 Mo\n0.484525 0.375465 0.399957 Mo\n0.867872 0.256158 0.354170 Mo\n0.361937 0.168004 0.798335 Mo\n0.454305 0.056860 0.334325 Mo\n0.256158 0.867872 0.854170 Mo\n0.168004 0.361937 0.298335 Mo\n0.132128 0.743842 0.645830 Mo\n0.242998 0.634436 0.144794 Mo\n0.634436 0.242998 0.644794 Mo\n0.018931 0.119086 0.601289 Mo\n0.889837 0.649895 0.386936 Mo\n0.545695 0.943140 0.665675 Mo\n0.880914 0.981069 0.898711 Mo\n0.515475 0.624535 0.600043 Mo\n0.375465 0.484525 0.899957 Mo\n0.119086 0.018931 0.101289 Mo\n0.638063 0.831996 0.201665 Mo\n0.365564 0.757002 0.355206 Mo\n0.624535 0.515475 0.100043 Mo\n0.943140 0.545695 0.165675 Mo\n0.649895 0.889837 0.886936 Mo\n0.394773 0.446505 0.786016 O\n0.281367 0.685169 0.372240 O\n0.342731 0.266905 0.696139 O\n0.190047 0.437064 0.785243 O\n0.402312 0.208744 0.885266 O\n0.856457 0.957023 0.475961 O\n0.412353 0.575994 0.612387 O\n0.901662 0.298733 0.230821 O\n0.957023 0.856457 0.975961 O\n0.922109 0.680407 0.256215 O\n0.809953 0.562936 0.214757 O\n0.098338 0.701267 0.769179 O\n0.561741 0.815131 0.918653 O\n0.181262 0.228733 0.568777 O\n0.439750 0.987015 0.597433 O\n0.013623 0.580239 0.434124 O\n0.587647 0.424006 0.387613 O\n0.314831 0.718633 0.127760 O\n0.393688 0.806945 0.233012 O\n0.363829 0.455922 0.474894 O\n0.489146 0.665010 0.397251 O\n0.945905 0.255568 0.558675 O\n0.562936 0.809953 0.714757 O\n0.560250 0.012985 0.402567 O\n0.193055 0.606312 0.266988 O\n0.195796 0.623656 0.586229 O\n0.058909 0.115043 0.711435 O\n0.161400 0.988399 0.897650 O\n0.776879 0.190945 0.372046 O\n0.184869 0.438259 0.581347 O\n0.655326 0.955602 0.577041 O\n0.115043 0.058909 0.211435 O\n0.446505 0.394773 0.286016 O\n0.012985 0.560250 0.902567 O\n0.700921 0.124966 0.581635 O\n0.665010 0.489146 0.897251 O\n0.208744 0.402312 0.385266 O\n0.818738 0.771267 0.431223 O\n0.941091 0.884957 0.288565 O\n0.809055 0.223121 0.127954 O\n0.575994 0.412353 0.112387 O\n0.680407 0.922109 0.756215 O\n0.463536 0.767254 0.559677 O\n0.744432 0.054095 0.941325 O\n0.038455 0.469439 0.260970 O\n0.510854 0.334990 0.602749 O\n0.149535 0.240357 0.343585 O\n0.553495 0.605227 0.713984 O\n0.298733 0.901662 0.730821 O\n0.884957 0.941091 0.788565 O\n0.701267 0.098338 0.269179 O\n0.942639 0.074644 0.879026 O\n0.042977 0.143543 0.024039 O\n0.011601 0.838600 0.602350 O\n0.606312 0.193055 0.766988 O\n0.636171 0.544078 0.525106 O\n0.124966 0.700921 0.081635 O\n0.987015 0.439750 0.097433 O\n0.419761 0.986377 0.065876 O\n0.875034 0.299079 0.918365 O\n0.469439 0.038455 0.760970 O\n0.334990 0.510854 0.102749 O\n0.054095 0.744432 0.441325 O\n0.791256 0.597688 0.614734 O\n0.806945 0.393688 0.733012 O\n0.850465 0.759643 0.656415 O\n0.266905 0.342731 0.196139 O\n0.925356 0.057361 0.620974 O\n0.376344 0.804204 0.913771 O\n0.437064 0.190047 0.285243 O\n0.077891 0.319593 0.743785 O\n0.961545 0.530561 0.739030 O\n0.438259 0.184869 0.081347 O\n0.057361 0.925356 0.120974 O\n0.530561 0.961545 0.239030 O\n0.733095 0.657269 0.803861 O\n0.344674 0.044398 0.422959 O\n0.718633 0.314831 0.627760 O\n0.804204 0.376344 0.413771 O\n0.240357 0.149535 0.843585 O\n0.536464 0.232746 0.440323 O\n0.657269 0.733095 0.303861 O\n0.544078 0.636171 0.025106 O\n0.228733 0.181262 0.068777 O\n0.838600 0.011601 0.102350 O\n0.232746 0.536464 0.940323 O\n0.759643 0.850465 0.156415 O\n0.455922 0.363829 0.974894 O\n0.255568 0.945905 0.058675 O\n0.605227 0.553495 0.213984 O\n0.143543 0.042977 0.524039 O\n0.771267 0.818738 0.931223 O\n0.580239 0.013623 0.934124 O\n0.815131 0.561741 0.418653 O\n0.623656 0.195796 0.086229 O\n0.223121 0.809055 0.627954 O\n0.986377 0.419761 0.565876 O\n0.988399 0.161400 0.397650 O\n0.074644 0.942639 0.379026 O\n0.319593 0.077891 0.243785 O\n0.299079 0.875034 0.418365 O\n0.685169 0.281367 0.872240 O\n0.767254 0.463536 0.059677 O\n0.955602 0.655326 0.077041 O\n0.424006 0.587647 0.887613 O\n0.044398 0.344674 0.922959 O\n0.597688 0.791256 0.114734 O\n0.190945 0.776879 0.872046 O\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Gd",
"Mo",
"O"
],
"chemical_system": "Gd-Mo-O",
"density": 4.713632434151614,
"density_atomic": 0.06225883310782204,
"volume": 2441.420637241322,
"volume_molar": 9.672749165681669,
"formula_full": "Gd16 Mo28 O108",
"formula_reduced": "Gd4Mo7O27",
"formula_anonymous": "A4B7C27",
"energy": -1450.04040709,
"energy_per_atom": -9.539739520328947,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1286.1884070900005,
"band_gap": 2.8488,
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"is_magnetic": true,
"total_magnetization": 111.990989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:00.363000Z",
"spacegroup": 15
},
{
"id": "mp-1203956",
"created_at": "2022-09-04T14:42:17.974894Z",
"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
"nsites": 152,
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"elements": [
"Mn",
"Sn",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-Mn-O-S-Sn",
"density": 2.0239885040995644,
"density_atomic": 0.08673188161692781,
"volume": 1752.5274116771097,
"volume_molar": 6.943399183472383,
"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
"formula_reduced": "MnSnH16C6S3O11",
"formula_anonymous": "ABC3D6E11F16",
"energy": -917.25923379,
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"updated_at": "2021-11-28T01:35:33.549000Z",
"spacegroup": 14
},
{
"id": "mp-697317",
"created_at": "2022-09-04T14:42:16.287754Z",
"structure_string": "Rb16 Y8 Ti8 P24 O96\n1.0\n10.360345 0.000000 0.000000\n0.000000 10.380566 0.000000\n0.000000 0.032189 20.682808\nRb Y Ti P O\n16 8 8 24 96\ndirect\n0.934263 0.676397 0.713686 Rb\n0.929377 0.678164 0.215856 Rb\n0.792361 0.041892 0.853110 Rb\n0.795064 0.040052 0.352973 Rb\n0.710467 0.453519 0.602565 Rb\n0.707215 0.457837 0.102830 Rb\n0.570995 0.820983 0.964182 Rb\n0.570636 0.818238 0.465559 Rb\n0.434263 0.323603 0.286314 Rb\n0.429377 0.321836 0.784144 Rb\n0.295064 0.959948 0.647027 Rb\n0.292361 0.958108 0.146890 Rb\n0.207215 0.542163 0.897170 Rb\n0.210467 0.546481 0.397435 Rb\n0.070636 0.181762 0.534441 Rb\n0.070995 0.179017 0.035818 Rb\n0.915876 0.833052 0.042149 Y\n0.852396 0.390261 0.423097 Y\n0.585962 0.667570 0.789820 Y\n0.584769 0.667205 0.294898 Y\n0.415876 0.166948 0.957851 Y\n0.352396 0.609739 0.576903 Y\n0.084769 0.332795 0.705102 Y\n0.085962 0.332430 0.210180 Y\n0.918046 0.835507 0.542077 Ti\n0.855575 0.394798 0.927962 Ti\n0.645644 0.101386 0.679616 Ti\n0.643112 0.107244 0.175285 Ti\n0.418046 0.164493 0.457923 Ti\n0.355575 0.605202 0.072038 Ti\n0.145644 0.898614 0.320384 Ti\n0.143112 0.892756 0.824715 Ti\n0.955700 0.006637 0.687051 P\n0.953282 0.012679 0.191644 P\n0.889894 0.720350 0.385836 P\n0.882627 0.704495 0.881141 P\n0.762325 0.364438 0.772927 P\n0.756464 0.364093 0.265448 P\n0.727089 0.117151 0.524029 P\n0.739169 0.133972 0.021666 P\n0.639101 0.799487 0.630300 P\n0.614133 0.794789 0.131927 P\n0.546192 0.489715 0.941530 P\n0.532473 0.472251 0.439922 P\n0.453282 0.987321 0.808356 P\n0.455700 0.993363 0.312949 P\n0.389894 0.279650 0.614164 P\n0.382627 0.295505 0.118859 P\n0.256464 0.635907 0.734552 P\n0.262325 0.635562 0.227073 P\n0.239169 0.866028 0.978334 P\n0.227089 0.882849 0.475971 P\n0.139101 0.200513 0.369700 P\n0.114133 0.205211 0.868073 P\n0.032473 0.527749 0.560078 P\n0.046192 0.510285 0.058470 P\n0.993324 0.643791 0.074611 O\n0.992876 0.674420 0.567176 O\n0.994478 0.805588 0.352737 O\n0.000902 0.781673 0.853851 O\n0.971677 0.919651 0.625511 O\n0.979968 0.919985 0.135582 O\n0.974009 0.454753 0.997795 O\n0.945931 0.462188 0.510459 O\n0.930167 0.578710 0.381383 O\n0.915105 0.556797 0.883105 O\n0.897210 0.392412 0.747060 O\n0.895938 0.395346 0.246653 O\n0.873250 0.765486 0.457525 O\n0.849794 0.755193 0.948276 O\n0.807301 0.990664 0.515129 O\n0.831981 0.021894 0.008823 O\n0.810155 0.014020 0.707149 O\n0.805049 0.016581 0.207020 O\n0.795586 0.223570 0.486560 O\n0.795207 0.255731 0.986552 O\n0.765970 0.336204 0.847615 O\n0.747755 0.315014 0.335550 O\n0.770726 0.729630 0.834423 O\n0.761132 0.743247 0.349953 O\n0.760023 0.779715 0.585976 O\n0.726712 0.770473 0.085334 O\n0.726269 0.158225 0.597182 O\n0.733716 0.162922 0.096018 O\n0.703639 0.244495 0.736847 O\n0.704329 0.254213 0.220496 O\n0.694695 0.483681 0.957334 O\n0.673996 0.481212 0.460661 O\n0.671211 0.478072 0.759528 O\n0.670872 0.483075 0.254197 O\n0.668977 0.745450 0.697180 O\n0.647226 0.743743 0.199384 O\n0.605062 0.102009 0.995974 O\n0.587837 0.094919 0.496470 O\n0.598664 0.943886 0.633873 O\n0.582435 0.943071 0.135278 O\n0.528023 0.041886 0.748389 O\n0.532871 0.056802 0.256381 O\n0.522043 0.582259 0.884868 O\n0.510502 0.539668 0.374435 O\n0.494129 0.723011 0.103082 O\n0.527097 0.727239 0.598124 O\n0.506074 0.853431 0.824282 O\n0.507901 0.859252 0.329300 O\n0.493324 0.356209 0.925389 O\n0.492876 0.325580 0.432824 O\n0.494478 0.194412 0.647263 O\n0.500902 0.218327 0.146149 O\n0.479968 0.080015 0.864418 O\n0.471677 0.080349 0.374489 O\n0.474009 0.545247 0.002205 O\n0.445931 0.537812 0.489541 O\n0.430167 0.421290 0.618617 O\n0.415105 0.443203 0.116895 O\n0.395938 0.604654 0.753347 O\n0.397210 0.607588 0.252940 O\n0.373250 0.234514 0.542475 O\n0.349794 0.244807 0.051724 O\n0.331981 0.978106 0.991177 O\n0.307301 0.009336 0.484871 O\n0.305049 0.983419 0.792980 O\n0.310155 0.985980 0.292851 O\n0.295207 0.744269 0.013448 O\n0.295586 0.776430 0.513440 O\n0.247755 0.684986 0.664450 O\n0.265970 0.663796 0.152385 O\n0.261132 0.256753 0.650047 O\n0.270726 0.270370 0.165577 O\n0.260023 0.220285 0.414024 O\n0.226712 0.229527 0.914666 O\n0.226269 0.841775 0.402818 O\n0.233716 0.837078 0.903982 O\n0.204329 0.745787 0.779504 O\n0.203639 0.755505 0.263153 O\n0.173996 0.518788 0.539339 O\n0.194695 0.516319 0.042666 O\n0.170872 0.516925 0.745803 O\n0.171211 0.521928 0.240472 O\n0.168977 0.254550 0.302820 O\n0.147226 0.256257 0.800616 O\n0.087837 0.905081 0.503530 O\n0.105062 0.897991 0.004026 O\n0.098664 0.056114 0.366127 O\n0.082435 0.056929 0.864722 O\n0.032871 0.943198 0.743619 O\n0.028023 0.958114 0.251611 O\n0.010502 0.460332 0.625565 O\n0.022043 0.417741 0.115132 O\n0.027097 0.272761 0.401876 O\n0.994129 0.276989 0.896918 O\n0.007901 0.140748 0.670700 O\n0.006074 0.146569 0.175718 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"Y",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti-Y",
"density": 3.5392602213103537,
"density_atomic": 0.06833431350996436,
"volume": 2224.3583375990993,
"volume_molar": 8.812762506382484,
"formula_full": "Rb16 Y8 Ti8 P24 O96",
"formula_reduced": "Rb2YTi(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -1205.09058536,
"energy_per_atom": -7.928227535263158,
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"total_magnetization": 0.0018049,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.584000Z",
"spacegroup": 4
},
{
"id": "mp-604583",
"created_at": "2022-09-04T14:42:15.347504Z",
"structure_string": "Rb8 H40 C56 S8 O40\n1.0\n7.235979 0.000000 0.000000\n0.000000 10.539015 0.000000\n0.000000 0.000000 25.933097\nRb H C S O\n8 40 56 8 40\ndirect\n0.187363 0.877338 0.472731 Rb\n0.312637 0.377338 0.527269 Rb\n0.812637 0.622662 0.972731 Rb\n0.312637 0.877338 0.972731 Rb\n0.812637 0.122662 0.527269 Rb\n0.187363 0.377338 0.027269 Rb\n0.687363 0.622662 0.472731 Rb\n0.687363 0.122662 0.027269 Rb\n0.869491 0.757541 0.252460 H\n0.987912 0.671110 0.610973 H\n0.411774 0.434635 0.768195 H\n0.688883 0.763920 0.333940 H\n0.378562 0.114561 0.792295 H\n0.588226 0.565365 0.231805 H\n0.411774 0.934635 0.731805 H\n0.088226 0.434635 0.268195 H\n0.487912 0.328890 0.889027 H\n0.130509 0.742459 0.752460 H\n0.369491 0.742459 0.252460 H\n0.987912 0.171110 0.889027 H\n0.369491 0.242459 0.247540 H\n0.088226 0.934635 0.231805 H\n0.621438 0.385439 0.292295 H\n0.311117 0.736080 0.833940 H\n0.487912 0.828890 0.610973 H\n0.311117 0.236080 0.666060 H\n0.911774 0.065365 0.768195 H\n0.878562 0.885439 0.707705 H\n0.911774 0.565365 0.731805 H\n0.512088 0.171110 0.389027 H\n0.878562 0.385439 0.792295 H\n0.121438 0.114561 0.292295 H\n0.130509 0.242459 0.747540 H\n0.630509 0.257541 0.747540 H\n0.188883 0.736080 0.333940 H\n0.811117 0.263920 0.666060 H\n0.588226 0.065365 0.268195 H\n0.869491 0.257541 0.247540 H\n0.630509 0.757541 0.752460 H\n0.012088 0.328890 0.389027 H\n0.811117 0.763920 0.833940 H\n0.688883 0.263920 0.166060 H\n0.188883 0.236080 0.166060 H\n0.621438 0.885439 0.207705 H\n0.012088 0.828890 0.110973 H\n0.378562 0.614561 0.707705 H\n0.512088 0.671110 0.110973 H\n0.121438 0.614561 0.207705 H\n0.113488 0.162960 0.720930 C\n0.427958 0.458218 0.348183 C\n0.025634 0.353214 0.885529 C\n0.508063 0.064206 0.232552 C\n0.974366 0.646786 0.114471 C\n0.785346 0.340187 0.175110 C\n0.285346 0.159813 0.175110 C\n0.386512 0.162960 0.220930 C\n0.214654 0.159813 0.675110 C\n0.473439 0.537569 0.698443 C\n0.194323 0.558889 0.859512 C\n0.113488 0.662960 0.779070 C\n0.572042 0.041782 0.848183 C\n0.427958 0.958218 0.151817 C\n0.474366 0.853214 0.114471 C\n0.974366 0.146786 0.385529 C\n0.973439 0.462431 0.801557 C\n0.491937 0.435794 0.732552 C\n0.474366 0.353214 0.385529 C\n0.613488 0.837040 0.779070 C\n0.526561 0.962431 0.198443 C\n0.508063 0.564206 0.267448 C\n0.008063 0.935794 0.267448 C\n0.072042 0.958218 0.651817 C\n0.714654 0.840187 0.824890 C\n0.991937 0.564206 0.767448 C\n0.886512 0.837040 0.279070 C\n0.008063 0.435794 0.232552 C\n0.025634 0.853214 0.614471 C\n0.526561 0.462431 0.301557 C\n0.026561 0.537569 0.198443 C\n0.694323 0.941111 0.859512 C\n0.694323 0.441111 0.640488 C\n0.525634 0.646786 0.614471 C\n0.805677 0.941111 0.359512 C\n0.305677 0.058889 0.140488 C\n0.072042 0.458218 0.848183 C\n0.026561 0.037569 0.301557 C\n0.613488 0.337040 0.720930 C\n0.214654 0.659813 0.824890 C\n0.785346 0.840187 0.324890 C\n0.714654 0.340187 0.675110 C\n0.927958 0.541782 0.151817 C\n0.473439 0.037569 0.801557 C\n0.572042 0.541782 0.651817 C\n0.194323 0.058889 0.640488 C\n0.973439 0.962431 0.698443 C\n0.491937 0.935794 0.767448 C\n0.386512 0.662960 0.279070 C\n0.991937 0.064206 0.732552 C\n0.305677 0.558889 0.359512 C\n0.805677 0.441111 0.140488 C\n0.525634 0.146786 0.885529 C\n0.886512 0.337040 0.220930 C\n0.285346 0.659813 0.324890 C\n0.927958 0.041782 0.348183 C\n0.165920 0.563698 0.417186 S\n0.334080 0.563698 0.917186 S\n0.665920 0.436302 0.082814 S\n0.334080 0.063698 0.582814 S\n0.834080 0.936302 0.917186 S\n0.165920 0.063698 0.082814 S\n0.665920 0.936302 0.417186 S\n0.834080 0.436302 0.582814 S\n0.985209 0.347455 0.593192 O\n0.537885 0.261714 0.864222 O\n0.472521 0.126486 0.929777 O\n0.972521 0.873514 0.570223 O\n0.527479 0.373514 0.429777 O\n0.400334 0.932262 0.573907 O\n0.286166 0.105492 0.040498 O\n0.485209 0.652545 0.906808 O\n0.286166 0.605492 0.459502 O\n0.599666 0.067738 0.426093 O\n0.514791 0.347455 0.093192 O\n0.713834 0.894508 0.959502 O\n0.027479 0.626486 0.070223 O\n0.514791 0.847455 0.406808 O\n0.962115 0.261714 0.364222 O\n0.027479 0.126486 0.429777 O\n0.462115 0.238286 0.364222 O\n0.713834 0.394508 0.540498 O\n0.786166 0.894508 0.459502 O\n0.014791 0.152545 0.093192 O\n0.985209 0.847455 0.906808 O\n0.099666 0.932262 0.073907 O\n0.213834 0.105492 0.540498 O\n0.527479 0.873514 0.070223 O\n0.537885 0.761714 0.635778 O\n0.037885 0.238286 0.864222 O\n0.900334 0.067738 0.926093 O\n0.786166 0.394508 0.040498 O\n0.037885 0.738286 0.635778 O\n0.485209 0.152545 0.593192 O\n0.462115 0.738286 0.135778 O\n0.014791 0.652545 0.406808 O\n0.962115 0.761714 0.135778 O\n0.472521 0.626486 0.570223 O\n0.900334 0.567738 0.573907 O\n0.400334 0.432262 0.926093 O\n0.599666 0.567738 0.073907 O\n0.213834 0.605492 0.959502 O\n0.099666 0.432262 0.426093 O\n0.972521 0.373514 0.929777 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Rb",
"H",
"C",
"S",
"O"
],
"chemical_system": "C-H-O-Rb-S",
"density": 1.9254437745765987,
"density_atomic": 0.0768584962272029,
"volume": 1977.6603428548724,
"volume_molar": 7.8353611579880935,
"formula_full": "Rb8 H40 C56 S8 O40",
"formula_reduced": "RbH5C7SO5",
"formula_anonymous": "ABC5D5E7",
"energy": -1015.19261816,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:35:44.114000Z",
"spacegroup": 61
},
{
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{
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"created_at": "2022-09-04T14:48:27.406030Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O88\n1.0\n10.871132 -0.033179 -0.070619\n-0.045033 15.621740 -0.001717\n-0.069094 -0.001863 10.846883\nSr Ca Mn Cr O\n4 28 28 4 88\ndirect\n0.002860 0.113477 0.500576 Sr\n0.499572 0.386415 0.999830 Sr\n0.240883 0.387170 0.258604 Sr\n0.232455 0.118697 0.243303 Sr\n0.993958 0.109884 0.007008 Ca\n0.018105 0.628551 0.496861 Ca\n0.016432 0.628796 0.996269 Ca\n0.536653 0.127146 0.483136 Ca\n0.546511 0.126888 0.982278 Ca\n0.521810 0.624973 0.499221 Ca\n0.522888 0.624448 0.997897 Ca\n0.493884 0.392167 0.501372 Ca\n0.494835 0.857189 0.000765 Ca\n0.495174 0.857354 0.501228 Ca\n0.965805 0.387615 0.000746 Ca\n0.964317 0.388387 0.501079 Ca\n0.968844 0.871671 0.007103 Ca\n0.970283 0.873297 0.508919 Ca\n0.233998 0.398300 0.743190 Ca\n0.224266 0.871326 0.254601 Ca\n0.223836 0.870787 0.749737 Ca\n0.740651 0.392877 0.251654 Ca\n0.733554 0.386544 0.750540 Ca\n0.742569 0.861435 0.253439 Ca\n0.741612 0.862443 0.749665 Ca\n0.224689 0.106944 0.733821 Ca\n0.268786 0.630236 0.258500 Ca\n0.269156 0.630109 0.756319 Ca\n0.776532 0.113486 0.248892 Ca\n0.781420 0.121612 0.754443 Ca\n0.772106 0.626105 0.254212 Ca\n0.770786 0.624812 0.756926 Ca\n0.992909 0.992344 0.755736 Mn\n0.002126 0.503918 0.249886 Mn\n0.000432 0.503091 0.749123 Mn\n0.507912 0.983220 0.232508 Mn\n0.508944 0.984298 0.735369 Mn\n0.500074 0.506857 0.251366 Mn\n0.496948 0.505434 0.750720 Mn\n0.245364 0.993456 0.509559 Mn\n0.248982 0.512160 0.004499 Mn\n0.248786 0.507733 0.503380 Mn\n0.745180 0.996330 0.995397 Mn\n0.742275 0.998168 0.497484 Mn\n0.751146 0.504753 0.001801 Mn\n0.748380 0.504779 0.503044 Mn\n0.264299 0.241968 0.470839 Mn\n0.250812 0.753412 0.004759 Mn\n0.251258 0.752042 0.504605 Mn\n0.757484 0.249728 0.004562 Mn\n0.747927 0.251811 0.505790 Mn\n0.750641 0.747268 0.001204 Mn\n0.750477 0.746723 0.502064 Mn\n0.992428 0.255759 0.760073 Mn\n0.002281 0.749607 0.251767 Mn\n0.001764 0.748685 0.750777 Mn\n0.528046 0.257691 0.258399 Mn\n0.514794 0.254161 0.749170 Mn\n0.500271 0.746658 0.253485 Mn\n0.500361 0.746465 0.754141 Mn\n0.992390 0.992318 0.253766 Cr\n0.235141 0.990887 0.009613 Cr\n0.261280 0.234004 0.935746 Cr\n0.979878 0.255003 0.269627 Cr\n0.108140 0.778354 0.106315 O\n0.107603 0.775835 0.605037 O\n0.589238 0.251463 0.097462 O\n0.582363 0.258149 0.584416 O\n0.611070 0.764816 0.112164 O\n0.610306 0.764710 0.612476 O\n0.404711 0.209130 0.354454 O\n0.395684 0.187454 0.853259 O\n0.398277 0.728821 0.399415 O\n0.398241 0.728749 0.900330 O\n0.905824 0.244172 0.423004 O\n0.916680 0.239669 0.925589 O\n0.893440 0.728815 0.392875 O\n0.893617 0.730253 0.893589 O\n0.146223 0.245239 0.337400 O\n0.177131 0.250044 0.790681 O\n0.148816 0.734754 0.354298 O\n0.148076 0.735346 0.854731 O\n0.660916 0.218132 0.350226 O\n0.658463 0.226444 0.855598 O\n0.644734 0.725940 0.358271 O\n0.644558 0.725541 0.858450 O\n0.358309 0.775637 0.148775 O\n0.357504 0.772709 0.649712 O\n0.849878 0.278273 0.154759 O\n0.845985 0.273734 0.655806 O\n0.860284 0.768752 0.142324 O\n0.860012 0.768498 0.641537 O\n0.361456 0.487979 0.139246 O\n0.355373 0.492814 0.643633 O\n0.350931 0.995051 0.158473 O\n0.349455 0.991391 0.666212 O\n0.860665 0.484187 0.142399 O\n0.856504 0.481085 0.644133 O\n0.840903 0.976431 0.144907 O\n0.844628 0.980161 0.647202 O\n0.144396 0.008322 0.365069 O\n0.141452 0.011098 0.861156 O\n0.146673 0.521795 0.355358 O\n0.148616 0.517505 0.853992 O\n0.624551 0.029016 0.344206 O\n0.631607 0.029003 0.842853 O\n0.643342 0.522963 0.358626 O\n0.641571 0.517736 0.858123 O\n0.394431 0.516878 0.395052 O\n0.391443 0.517795 0.894468 O\n0.878884 0.013076 0.391775 O\n0.885926 0.013947 0.893974 O\n0.894227 0.519609 0.395070 O\n0.895245 0.518528 0.894872 O\n0.108078 0.479028 0.104295 O\n0.105863 0.479152 0.604985 O\n0.095696 0.980729 0.107380 O\n0.098665 0.981685 0.618855 O\n0.615094 0.489627 0.115356 O\n0.608033 0.486269 0.611662 O\n0.587218 0.992816 0.077357 O\n0.584097 0.992519 0.578928 O\n0.007291 0.381557 0.287290 O\n0.013259 0.377609 0.785008 O\n0.002664 0.869683 0.294625 O\n0.000441 0.871813 0.791340 O\n0.502788 0.379319 0.277563 O\n0.485978 0.377599 0.768500 O\n0.517472 0.869186 0.290169 O\n0.517900 0.869295 0.790511 O\n0.485496 0.627625 0.211675 O\n0.488300 0.627424 0.713516 O\n0.992054 0.128651 0.223712 O\n0.000475 0.131196 0.729118 O\n0.994413 0.626419 0.211070 O\n0.994030 0.624978 0.713664 O\n0.217509 0.138420 0.019778 O\n0.255046 0.124476 0.526086 O\n0.234744 0.635552 0.042290 O\n0.236481 0.632426 0.539455 O\n0.755947 0.123255 0.035321 O\n0.746872 0.125279 0.540087 O\n0.745994 0.625802 0.037022 O\n0.744433 0.625172 0.541297 O\n0.277404 0.358637 0.501080 O\n0.275271 0.329032 0.016429 O\n0.282284 0.879747 0.464426 O\n0.280784 0.880622 0.961031 O\n0.743595 0.377250 0.467397 O\n0.747640 0.376481 0.968018 O\n0.746155 0.872878 0.467887 O\n0.746410 0.872839 0.963422 O\n",
"nsites": 152,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.171077023656322,
"density_atomic": 0.08251943782945295,
"volume": 1841.990251001782,
"volume_molar": 7.297845111895041,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O88",
"formula_reduced": "SrCa7Mn7CrO22",
"formula_anonymous": "ABC7D7E22",
"energy": -1176.63055139,
"energy_per_atom": -7.740990469671052,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -1061.47455139,
"band_gap": 0.0,
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"total_magnetization": 107.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.602000Z",
"spacegroup": 1
},
{
"id": "mp-728279",
"created_at": "2022-09-04T14:41:31.178774Z",
"structure_string": "Os20 Pd4 C64 O64\n1.0\n10.252484 0.000000 0.000000\n0.000000 15.443130 0.000000\n0.000000 0.000000 17.590253\nOs Pd C O\n20 4 64 64\ndirect\n0.750171 0.186240 0.290078 Os\n0.249829 0.686240 0.709922 Os\n0.250171 0.686240 0.209922 Os\n0.749829 0.186240 0.790078 Os\n0.635983 0.330370 0.219192 Os\n0.364017 0.830370 0.780808 Os\n0.135983 0.830370 0.280808 Os\n0.864017 0.330370 0.719192 Os\n0.516930 0.167623 0.211038 Os\n0.483070 0.667623 0.788962 Os\n0.016930 0.667623 0.288962 Os\n0.983070 0.167623 0.711038 Os\n0.475865 0.235121 0.491946 Os\n0.524135 0.735121 0.508054 Os\n0.975865 0.735121 0.008054 Os\n0.024135 0.235121 0.991946 Os\n0.288999 0.323321 0.410976 Os\n0.711001 0.823321 0.589024 Os\n0.788999 0.823321 0.089024 Os\n0.211001 0.323321 0.910976 Os\n0.520405 0.258815 0.348730 Pd\n0.479595 0.758815 0.651270 Pd\n0.020405 0.758815 0.151270 Pd\n0.979595 0.258815 0.848730 Pd\n0.730787 0.089868 0.357067 C\n0.269213 0.589868 0.642933 C\n0.230787 0.589868 0.142933 C\n0.769213 0.089868 0.857067 C\n0.903558 0.140833 0.244889 C\n0.096442 0.640833 0.755111 C\n0.403558 0.640833 0.255111 C\n0.596442 0.140833 0.744889 C\n0.843628 0.249356 0.365530 C\n0.156372 0.749356 0.634470 C\n0.343628 0.749356 0.134470 C\n0.656372 0.249356 0.865530 C\n0.713364 0.411951 0.287013 C\n0.286636 0.911951 0.712987 C\n0.213364 0.911951 0.212987 C\n0.786636 0.411951 0.787013 C\n0.699660 0.385089 0.129620 C\n0.300340 0.885089 0.870380 C\n0.199660 0.885089 0.370380 C\n0.800340 0.385089 0.629620 C\n0.481396 0.396491 0.210361 C\n0.518604 0.896491 0.789639 C\n0.981396 0.896491 0.289639 C\n0.018604 0.396491 0.710361 C\n0.345449 0.211604 0.197817 C\n0.654551 0.711604 0.802183 C\n0.845449 0.711604 0.302183 C\n0.154551 0.211604 0.697817 C\n0.510696 0.102875 0.118960 C\n0.489304 0.602875 0.881040 C\n0.010696 0.602875 0.381040 C\n0.989304 0.102875 0.618960 C\n0.455556 0.073823 0.270676 C\n0.544444 0.573823 0.729324 C\n0.955556 0.573823 0.229324 C\n0.044444 0.073823 0.770676 C\n0.463414 0.312174 0.573421 C\n0.536586 0.812174 0.426579 C\n0.963414 0.812174 0.926579 C\n0.036586 0.312174 0.073421 C\n0.630716 0.177683 0.529217 C\n0.369284 0.677683 0.470783 C\n0.130716 0.677683 0.970783 C\n0.869284 0.177683 0.029217 C\n0.362703 0.156863 0.537775 C\n0.637297 0.656863 0.462225 C\n0.862703 0.656863 0.962225 C\n0.137297 0.156863 0.037775 C\n0.178594 0.343684 0.495379 C\n0.821406 0.843684 0.504621 C\n0.678594 0.843684 0.004621 C\n0.321406 0.343684 0.995379 C\n0.221798 0.207016 0.389567 C\n0.778202 0.707016 0.610433 C\n0.721798 0.707016 0.110433 C\n0.278202 0.207016 0.889567 C\n0.402368 0.424123 0.426563 C\n0.597632 0.924123 0.573437 C\n0.902368 0.924123 0.073437 C\n0.097632 0.424123 0.926563 C\n0.175151 0.381474 0.338271 C\n0.824849 0.881474 0.661729 C\n0.675151 0.881474 0.161729 C\n0.324849 0.381474 0.838271 C\n0.715134 0.035694 0.402110 O\n0.284866 0.535694 0.597890 O\n0.215134 0.535694 0.097890 O\n0.784866 0.035694 0.902110 O\n0.997968 0.113943 0.216465 O\n0.002032 0.613943 0.783535 O\n0.497968 0.613943 0.283535 O\n0.502032 0.113943 0.716465 O\n0.894743 0.286219 0.415138 O\n0.105257 0.786219 0.584862 O\n0.394743 0.786219 0.084862 O\n0.605257 0.286219 0.915138 O\n0.749673 0.460732 0.332739 O\n0.250327 0.960732 0.667261 O\n0.249673 0.960732 0.167261 O\n0.750327 0.460732 0.832739 O\n0.737765 0.417889 0.074323 O\n0.262235 0.917889 0.925677 O\n0.237765 0.917889 0.425677 O\n0.762235 0.417889 0.574323 O\n0.386323 0.437959 0.209613 O\n0.613677 0.937959 0.790387 O\n0.886323 0.937959 0.290387 O\n0.113677 0.437959 0.709613 O\n0.238469 0.237390 0.196940 O\n0.761531 0.737390 0.803060 O\n0.738469 0.737390 0.303060 O\n0.261531 0.237390 0.696940 O\n0.509318 0.062100 0.063323 O\n0.490682 0.562100 0.936677 O\n0.009318 0.562100 0.436677 O\n0.990682 0.062100 0.563323 O\n0.412210 0.022670 0.312056 O\n0.587790 0.522670 0.687944 O\n0.912210 0.522670 0.187944 O\n0.087790 0.022670 0.812056 O\n0.462906 0.367012 0.618480 O\n0.537094 0.867012 0.381520 O\n0.962906 0.867012 0.881520 O\n0.037094 0.367012 0.118480 O\n0.717076 0.144909 0.560590 O\n0.282924 0.644909 0.439410 O\n0.217076 0.644909 0.939410 O\n0.782924 0.144909 0.060590 O\n0.288468 0.103943 0.556168 O\n0.711532 0.603943 0.443832 O\n0.788468 0.603943 0.943832 O\n0.211532 0.103943 0.056168 O\n0.116030 0.352411 0.549900 O\n0.883970 0.852411 0.450100 O\n0.616030 0.852411 0.950100 O\n0.383970 0.352411 0.049900 O\n0.174075 0.140052 0.378801 O\n0.825925 0.640052 0.621199 O\n0.674075 0.640052 0.121199 O\n0.325925 0.140052 0.878801 O\n0.462453 0.486681 0.437079 O\n0.537547 0.986681 0.562921 O\n0.962453 0.986681 0.062921 O\n0.037547 0.486681 0.937079 O\n0.100984 0.417502 0.299900 O\n0.899016 0.917502 0.700100 O\n0.600984 0.917502 0.200100 O\n0.399016 0.417502 0.799900 O\n",
"nsites": 152,
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"elements": [
"Os",
"Pd",
"C",
"O"
],
"chemical_system": "C-O-Os-Pd",
"density": 3.5910391518229927,
"density_atomic": 0.05457667513041859,
"volume": 2785.0725541043817,
"volume_molar": 11.03427562344033,
"formula_full": "Os20 Pd4 C64 O64",
"formula_reduced": "Os5Pd(CO)16",
"formula_anonymous": "AB5C16D16",
"energy": -1269.53615826,
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"updated_at": "2021-11-28T01:35:30.271000Z",
"spacegroup": 33
},
{
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