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{
"id": "mp-1198079",
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"structure_string": "V8 P24 Pb32 O112\n1.0\n-0.006076 0.000000 13.480986\n13.710277 0.000000 -0.453989\n0.000000 14.026957 0.000000\nV P Pb O\n8 24 32 112\ndirect\n0.866228 0.450548 0.606978 V\n0.633772 0.549452 0.106978 V\n0.133772 0.549452 0.393022 V\n0.366228 0.450548 0.893022 V\n0.629908 0.058765 0.590911 V\n0.870092 0.941235 0.090911 V\n0.370092 0.941235 0.409089 V\n0.129908 0.058765 0.909089 V\n0.557790 0.848962 0.512758 P\n0.942210 0.151038 0.012758 P\n0.442210 0.151038 0.487242 P\n0.057790 0.848962 0.987242 P\n0.944821 0.655230 0.517712 P\n0.555179 0.344770 0.017712 P\n0.055179 0.344770 0.482288 P\n0.444821 0.655230 0.982288 P\n0.737621 0.254487 0.701929 P\n0.762379 0.745513 0.201929 P\n0.262379 0.745513 0.298071 P\n0.237621 0.254487 0.798071 P\n0.531391 0.025367 0.842486 P\n0.968609 0.974633 0.342486 P\n0.468609 0.974633 0.157514 P\n0.031391 0.025367 0.657514 P\n0.568486 0.536282 0.349593 P\n0.931514 0.463718 0.849593 P\n0.431514 0.463718 0.650407 P\n0.068486 0.536282 0.150407 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0.778373 0.750251 Pb\n0.008324 0.221627 0.250251 Pb\n0.508324 0.221627 0.249749 Pb\n0.991676 0.778373 0.749749 Pb\n0.837144 0.684621 0.497620 O\n0.662856 0.315379 0.997620 O\n0.162856 0.315379 0.502380 O\n0.337144 0.684621 0.002380 O\n0.664636 0.814151 0.496213 O\n0.835364 0.185849 0.996213 O\n0.335364 0.185849 0.503787 O\n0.164636 0.814151 0.003787 O\n0.497562 0.764644 0.562204 O\n0.002438 0.235356 0.062204 O\n0.502438 0.235356 0.437796 O\n0.997562 0.764644 0.937796 O\n0.510909 0.879572 0.416318 O\n0.989091 0.120428 0.916318 O\n0.489091 0.120428 0.583682 O\n0.010909 0.879572 0.083682 O\n0.792988 0.185136 0.768081 O\n0.707012 0.814864 0.268081 O\n0.207012 0.814864 0.231919 O\n0.292988 0.185136 0.731919 O\n0.999279 0.745445 0.567359 O\n0.500721 0.254555 0.067359 O\n0.000721 0.254555 0.432641 O\n0.499279 0.745445 0.932641 O\n0.672987 0.196912 0.625270 O\n0.827013 0.803088 0.125270 O\n0.327013 0.803088 0.374730 O\n0.172987 0.196912 0.874730 O\n0.559447 0.934451 0.587675 O\n0.940553 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"elements": [
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"formula_full": "V8 P24 Pb32 O112",
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"updated_at": "2021-11-28T01:36:25.761000Z",
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},
{
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"created_at": "2022-09-04T14:40:43.463925Z",
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"formula_full": "As16 S64 F96",
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"updated_at": "2021-11-28T01:35:10.528000Z",
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{
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"created_at": "2022-09-04T14:42:19.984542Z",
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"updated_at": "2021-11-28T01:35:43.077000Z",
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{
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{
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O\n0.279447 0.918816 0.155914 O\n0.779447 0.581184 0.655914 O\n0.720553 0.081184 0.844086 O\n0.220553 0.418816 0.344086 O\n0.131982 0.966366 0.087460 O\n0.631982 0.533634 0.587460 O\n0.868018 0.033634 0.912540 O\n0.368018 0.466366 0.412540 O\n0.141843 0.854234 0.216859 O\n0.641843 0.645766 0.716859 O\n0.858157 0.145766 0.783141 O\n0.358157 0.354234 0.283141 O\n0.337780 0.835844 0.900596 O\n0.837780 0.664156 0.400596 O\n0.662220 0.164156 0.099404 O\n0.162220 0.335844 0.599404 O\n0.430062 0.915321 0.031053 O\n0.930062 0.584679 0.531053 O\n0.569938 0.084679 0.968947 O\n0.069938 0.415321 0.468947 O\n0.330775 0.984131 0.896651 O\n0.830775 0.515869 0.396651 O\n0.669225 0.015869 0.103349 O\n0.169225 0.484131 0.603349 O\n0.469070 0.911360 0.850712 O\n0.969070 0.588640 0.350712 O\n0.530930 0.088640 0.149288 O\n0.030930 0.411360 0.649288 O\n0.367422 0.820336 0.309492 O\n0.867422 0.679664 0.809492 O\n0.632578 0.179664 0.690508 O\n0.132578 0.320336 0.190508 O\n0.438626 0.685161 0.320968 O\n0.938626 0.814839 0.820968 O\n0.561374 0.314839 0.679032 O\n0.061374 0.185161 0.179032 O\n0.492627 0.792683 0.441414 O\n0.992627 0.707317 0.941414 O\n0.507373 0.207317 0.558586 O\n0.007373 0.292683 0.058586 O\n0.338808 0.733792 0.454331 O\n0.838808 0.766208 0.954331 O\n0.661192 0.266208 0.545669 O\n0.161192 0.233792 0.045669 O\n0.536319 0.815763 0.179616 O\n0.036319 0.684237 0.679616 O\n0.463681 0.184237 0.820384 O\n0.963681 0.315763 0.320384 O\n0.541101 0.669304 0.138456 O\n0.041101 0.830696 0.638456 O\n0.458899 0.330696 0.861544 O\n0.958899 0.169304 0.361544 O\n0.681456 0.749181 0.158120 O\n0.181456 0.750819 0.658120 O\n0.318544 0.250819 0.841880 O\n0.818544 0.249181 0.341880 O\n0.575441 0.768801 0.005374 O\n0.075441 0.731199 0.505374 O\n0.424559 0.231199 0.994626 O\n0.924559 0.268801 0.494626 O\n0.278681 0.615994 0.207575 O\n0.778681 0.884006 0.707575 O\n0.721319 0.384006 0.792425 O\n0.221319 0.115994 0.292425 O\n0.200798 0.656150 0.039628 O\n0.700798 0.843850 0.539628 O\n0.799202 0.343850 0.960372 O\n0.299202 0.156150 0.460372 O\n0.177833 0.521276 0.105397 O\n0.677833 0.978724 0.605397 O\n0.822167 0.478724 0.894603 O\n0.322167 0.021276 0.394603 O\n0.117559 0.639177 0.197697 O\n0.617559 0.860823 0.697697 O\n0.882441 0.360823 0.802303 O\n0.382441 0.139177 0.302303 O\n0.387914 0.575478 0.038341 O\n0.887914 0.924522 0.538341 O\n0.612086 0.424522 0.961659 O\n0.112086 0.075478 0.461659 O\n0.344746 0.670431 0.896210 O\n0.844746 0.829569 0.396210 O\n0.655254 0.329569 0.103790 O\n0.155254 0.170431 0.603790 O\n0.333926 0.523208 0.869397 O\n0.833926 0.976792 0.369397 O\n0.666074 0.476792 0.130603 O\n0.166074 0.023208 0.630603 O\n0.482880 0.592722 0.888394 O\n0.982880 0.907278 0.388394 O\n0.517120 0.407278 0.111606 O\n0.017120 0.092722 0.611606 O\n0.363206 0.754459 0.106100 O\n0.863206 0.745541 0.606100 O\n0.636794 0.245541 0.893900 O\n0.136794 0.254459 0.393900 O\n0.179072 0.745448 0.864076 O\n0.679072 0.754552 0.364076 O\n0.820928 0.254552 0.135924 O\n0.320928 0.245448 0.635924 O\n0.447264 0.950086 0.237617 O\n0.947264 0.549914 0.737617 O\n0.552736 0.049914 0.762383 O\n0.052736 0.450086 0.262383 O\n0.449711 0.537977 0.230345 O\n0.949711 0.962023 0.730345 O\n0.550289 0.462023 0.769655 O\n0.050289 0.037977 0.269655 O\n0.834115 0.646208 0.118737 O\n0.334115 0.853792 0.618737 O\n0.165885 0.353792 0.881263 O\n0.665885 0.146208 0.381263 O\n0.340862 0.637166 0.613227 O\n0.840862 0.862834 0.113227 O\n0.659138 0.362834 0.386773 O\n0.159138 0.137166 0.886773 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Rb",
"Fe",
"S",
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],
"chemical_system": "Fe-O-Rb-S",
"density": 2.7498150655465046,
"density_atomic": 0.05749712600033022,
"volume": 3061.0225630927916,
"volume_molar": 10.4738117866368,
"formula_full": "Rb20 Fe12 S24 O120",
"formula_reduced": "Rb5Fe3(SO5)6",
"formula_anonymous": "A3B5C6D30",
"energy": -1091.62109464,
"energy_per_atom": -6.202392583181818,
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"formation_energy": null,
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"band_gap": 0.0101999999999999,
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"total_magnetization": 28.0983971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.206000Z",
"spacegroup": 14
},
{
"id": "mp-709886",
"created_at": "2022-09-04T14:42:18.098079Z",
"structure_string": "Cu8 H40 Pb32 S8 O88\n1.0\n11.735245 0.000000 0.000000\n0.000000 14.218649 0.000000\n0.000000 2.583892 14.526724\nCu H Pb S O\n8 40 32 8 88\ndirect\n0.506425 0.761871 0.207742 Cu\n0.006425 0.238129 0.292258 Cu\n0.493575 0.238129 0.792258 Cu\n0.993575 0.761871 0.707742 Cu\n0.253283 0.494585 0.020666 Cu\n0.753283 0.505415 0.479334 Cu\n0.746717 0.505415 0.979334 Cu\n0.246717 0.494585 0.520666 Cu\n0.430006 0.606602 0.277872 H\n0.930006 0.393398 0.222128 H\n0.569994 0.393398 0.722128 H\n0.069994 0.606602 0.777872 H\n0.577751 0.605610 0.188946 H\n0.077751 0.394390 0.311054 H\n0.422249 0.394390 0.811054 H\n0.922249 0.605610 0.688946 H\n0.591290 0.911345 0.145439 H\n0.091290 0.088655 0.354561 H\n0.408710 0.088655 0.854561 H\n0.908710 0.911345 0.645439 H\n0.409558 0.907449 0.215932 H\n0.909558 0.092551 0.284068 H\n0.590442 0.092551 0.784068 H\n0.090442 0.907449 0.715932 H\n0.328450 0.537472 0.158687 H\n0.828450 0.462528 0.341313 H\n0.671550 0.462528 0.841313 H\n0.171550 0.537472 0.658687 H\n0.175425 0.446020 0.884008 H\n0.675425 0.553980 0.615992 H\n0.824575 0.553980 0.115992 H\n0.324575 0.446020 0.384008 H\n0.322575 0.551376 0.866683 H\n0.822575 0.448624 0.633317 H\n0.677425 0.448624 0.133317 H\n0.177425 0.551376 0.366683 H\n0.181266 0.448265 0.171590 H\n0.681266 0.551735 0.328410 H\n0.818734 0.551735 0.828410 H\n0.318734 0.448265 0.671590 H\n0.735692 0.032190 0.104605 H\n0.235692 0.967810 0.395395 H\n0.264308 0.967810 0.895395 H\n0.764308 0.032190 0.604605 H\n0.008912 0.883897 0.240270 H\n0.508912 0.116103 0.259730 H\n0.991088 0.116103 0.759730 H\n0.491088 0.883897 0.740270 H\n0.776880 0.780293 0.319900 Pb\n0.276880 0.219707 0.180100 Pb\n0.223120 0.219707 0.680100 Pb\n0.723120 0.780293 0.819900 Pb\n0.477641 0.891571 0.418039 Pb\n0.977641 0.108429 0.081961 Pb\n0.522359 0.108429 0.581961 Pb\n0.022359 0.891571 0.918039 Pb\n0.494489 0.900046 0.934927 Pb\n0.994489 0.099954 0.565073 Pb\n0.505511 0.099954 0.065073 Pb\n0.005511 0.900046 0.434927 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O\n0.300410 0.411773 0.445694 O\n0.302138 0.582515 0.919782 O\n0.802138 0.417485 0.580218 O\n0.697862 0.417485 0.080218 O\n0.197862 0.582515 0.419782 O\n0.196292 0.410832 0.122337 O\n0.696292 0.589168 0.377663 O\n0.803708 0.589168 0.877663 O\n0.303708 0.410832 0.622337 O\n0.685862 0.066286 0.142064 O\n0.185862 0.933714 0.357936 O\n0.314138 0.933714 0.857936 O\n0.814138 0.066286 0.642064 O\n0.969335 0.851561 0.295600 O\n0.469335 0.148439 0.204400 O\n0.030665 0.148439 0.704400 O\n0.530665 0.851561 0.795600 O\n",
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"elements": [
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"H",
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"O"
],
"chemical_system": "Cu-H-O-Pb-S",
"density": 6.058396473154781,
"density_atomic": 0.07260967422815377,
"volume": 2423.919427691875,
"volume_molar": 8.293854536624496,
"formula_full": "Cu8 H40 Pb32 S8 O88",
"formula_reduced": "CuH5Pb4SO11",
"formula_anonymous": "ABC4D5E11",
"energy": -1010.2328695,
"energy_per_atom": -5.739959485795454,
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"updated_at": "2021-11-28T01:35:45.084000Z",
"spacegroup": 14
},
{
"id": "mp-605808",
"created_at": "2022-09-04T14:43:01.736344Z",
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