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{
"id": "mp-1196770",
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"structure_string": "Rb8 Na4 Mn4 H24 C20 N22 O12\n1.0\n0.000000 0.000000 9.451316\n9.066426 8.742503 0.000000\n-9.066426 8.742503 0.000000\nRb Na Mn H C N O\n8 4 4 24 20 22 12\ndirect\n0.724420 0.304808 0.304808 Rb\n0.275580 0.695192 0.695192 Rb\n0.224420 0.195192 0.195192 Rb\n0.775580 0.804808 0.804808 Rb\n0.500000 0.271434 0.728566 Rb\n0.000000 0.771434 0.228566 Rb\n0.500000 0.728566 0.271434 Rb\n0.000000 0.228566 0.771434 Rb\n0.500000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.672979 0.551651 0.551651 Mn\n0.327021 0.448349 0.448349 Mn\n0.172979 0.948349 0.948349 Mn\n0.827021 0.051651 0.051651 Mn\n0.740673 0.059522 0.643531 H\n0.259327 0.356469 0.940478 H\n0.240673 0.856469 0.440478 H\n0.759327 0.559522 0.143531 H\n0.259327 0.940478 0.356469 H\n0.740673 0.643531 0.059522 H\n0.759327 0.143531 0.559522 H\n0.240673 0.440478 0.856469 H\n0.696019 0.976319 0.320116 H\n0.303981 0.679884 0.023681 H\n0.196019 0.179884 0.523681 H\n0.803981 0.476319 0.820116 H\n0.303981 0.023681 0.679884 H\n0.696019 0.320116 0.976319 H\n0.803981 0.820116 0.476319 H\n0.196019 0.523681 0.179884 H\n0.550456 0.989454 0.266927 H\n0.449544 0.733073 0.010546 H\n0.050456 0.233073 0.510546 H\n0.949544 0.489454 0.766927 H\n0.449544 0.010546 0.733073 H\n0.550456 0.266927 0.989454 H\n0.949544 0.766927 0.489454 H\n0.050456 0.510546 0.233073 H\n0.871707 0.614276 0.614276 C\n0.128293 0.385724 0.385724 C\n0.371707 0.885724 0.885724 C\n0.628293 0.114276 0.114276 C\n0.749599 0.381137 0.565385 C\n0.250401 0.434615 0.618863 C\n0.249599 0.934615 0.118863 C\n0.750401 0.881137 0.065385 C\n0.250401 0.618863 0.434615 C\n0.749599 0.565385 0.381137 C\n0.750401 0.065385 0.881137 C\n0.249599 0.118863 0.934615 C\n0.596509 0.724146 0.545958 C\n0.403491 0.454042 0.275854 C\n0.096509 0.954042 0.775854 C\n0.903491 0.224146 0.045958 C\n0.403491 0.275854 0.454042 C\n0.596509 0.545958 0.724146 C\n0.903491 0.045958 0.224146 C\n0.096509 0.775854 0.954042 C\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.970284 0.655415 0.655415 N\n0.029716 0.344585 0.344585 N\n0.470284 0.844585 0.844585 N\n0.529716 0.155415 0.155415 N\n0.779328 0.291457 0.576393 N\n0.220672 0.423607 0.708543 N\n0.279328 0.923607 0.208543 N\n0.720672 0.791457 0.076393 N\n0.220672 0.708543 0.423607 N\n0.779328 0.576393 0.291457 N\n0.720672 0.076393 0.791457 N\n0.279328 0.208543 0.923607 N\n0.571739 0.815496 0.540635 N\n0.428261 0.459365 0.184504 N\n0.071739 0.959365 0.684504 N\n0.928261 0.315496 0.040635 N\n0.428261 0.184504 0.459365 N\n0.571739 0.540635 0.815496 N\n0.928261 0.040635 0.315496 N\n0.071739 0.684504 0.959365 N\n0.750000 0.065539 0.565539 O\n0.250000 0.434461 0.934461 O\n0.250000 0.934461 0.434461 O\n0.750000 0.565539 0.065539 O\n0.597159 0.953419 0.324823 O\n0.402841 0.675177 0.046581 O\n0.097159 0.175177 0.546581 O\n0.902841 0.453419 0.824823 O\n0.402841 0.046581 0.675177 O\n0.597159 0.324823 0.953419 O\n0.902841 0.824823 0.453419 O\n0.097159 0.546581 0.175177 O\n",
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],
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"density_atomic": 0.0627384323722165,
"volume": 1498.2841688219735,
"volume_molar": 9.59880655651652,
"formula_full": "Rb8 Na4 Mn4 H24 C20 N22 O12",
"formula_reduced": "Rb4Na2Mn2H12C10N11O6",
"formula_anonymous": "A2B2C4D6E10F11G12",
"energy": -609.85993991,
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"updated_at": "2021-11-28T01:37:21.379000Z",
"spacegroup": 64
},
{
"id": "mp-720928",
"created_at": "2022-09-04T14:45:17.111070Z",
"structure_string": "Re4 H48 C8 S8 N16 Cl20 O12\n1.0\n7.176715 0.000000 0.000000\n0.000000 13.819335 0.000000\n0.000000 3.403850 16.262850\nRe H C S N Cl O\n4 48 8 8 16 20 12\ndirect\n0.756611 0.802713 0.979730 Re\n0.256611 0.197287 0.520270 Re\n0.243389 0.197287 0.020270 Re\n0.743389 0.802713 0.479730 Re\n0.209581 0.916519 0.820458 H\n0.709581 0.083481 0.679542 H\n0.790419 0.083481 0.179542 H\n0.290419 0.916519 0.320458 H\n0.318935 0.799577 0.830266 H\n0.818935 0.200423 0.669734 H\n0.681065 0.200423 0.169734 H\n0.181065 0.799577 0.330266 H\n0.091991 0.994353 0.689332 H\n0.591991 0.005647 0.810668 H\n0.908009 0.005647 0.310668 H\n0.408009 0.994353 0.189332 H\n0.077568 0.925933 0.611698 H\n0.577568 0.074067 0.888302 H\n0.922432 0.074067 0.388302 H\n0.422432 0.925933 0.111698 H\n0.097711 0.460236 0.902291 H\n0.597711 0.539764 0.597709 H\n0.902289 0.539764 0.097709 H\n0.402289 0.460236 0.402291 H\n0.336259 0.488985 0.885711 H\n0.836259 0.511015 0.614289 H\n0.663741 0.511015 0.114289 H\n0.163741 0.488985 0.385711 H\n0.874811 0.567731 0.815881 H\n0.374811 0.432269 0.684119 H\n0.125189 0.432269 0.184119 H\n0.625189 0.567731 0.315881 H\n0.965175 0.661610 0.736675 H\n0.465175 0.338390 0.763325 H\n0.034825 0.338390 0.263325 H\n0.534825 0.661610 0.236675 H\n0.605450 0.624171 0.935953 H\n0.105450 0.375829 0.564047 H\n0.394550 0.375829 0.064047 H\n0.894550 0.624171 0.435953 H\n0.485639 0.634215 0.013261 H\n0.985639 0.365785 0.486739 H\n0.514361 0.365785 0.986739 H\n0.014361 0.634215 0.513261 H\n0.659689 0.915259 0.651380 H\n0.159689 0.084741 0.848620 H\n0.340311 0.084741 0.348620 H\n0.840311 0.915259 0.151380 H\n0.540961 0.000608 0.601519 H\n0.040961 0.999392 0.898481 H\n0.459039 0.999392 0.398481 H\n0.959039 0.000608 0.101519 H\n0.198687 0.854371 0.719476 C\n0.698687 0.145629 0.780524 C\n0.801313 0.145629 0.280524 C\n0.301313 0.854371 0.219476 C\n0.158517 0.580049 0.810084 C\n0.658517 0.419951 0.689916 C\n0.841483 0.419951 0.189916 C\n0.341483 0.580049 0.310084 C\n0.248075 0.752370 0.672124 S\n0.748075 0.247630 0.827876 S\n0.751925 0.247630 0.327876 S\n0.251925 0.752370 0.172124 S\n0.358506 0.648479 0.764794 S\n0.858506 0.351521 0.735206 S\n0.641494 0.351521 0.235206 S\n0.141494 0.648479 0.264794 S\n0.245405 0.855978 0.795533 N\n0.745405 0.144022 0.704467 N\n0.754595 0.144022 0.204467 N\n0.254595 0.855978 0.295533 N\n0.112635 0.929110 0.670871 N\n0.612635 0.070890 0.829129 N\n0.887365 0.070890 0.329129 N\n0.387365 0.929110 0.170871 N\n0.198774 0.504710 0.870502 N\n0.698774 0.495290 0.629498 N\n0.801226 0.495290 0.129498 N\n0.301226 0.504710 0.370502 N\n0.987998 0.604577 0.785368 N\n0.487998 0.395423 0.714632 N\n0.012002 0.395423 0.214632 N\n0.512002 0.604577 0.285368 N\n0.738972 0.749311 0.125095 Cl\n0.238972 0.250689 0.374905 Cl\n0.261028 0.250689 0.874905 Cl\n0.761028 0.749311 0.625095 Cl\n0.733876 0.817188 0.835549 Cl\n0.233876 0.182812 0.664451 Cl\n0.266124 0.182812 0.164451 Cl\n0.766124 0.817188 0.335549 Cl\n0.456070 0.875822 0.982135 Cl\n0.956070 0.124178 0.517865 Cl\n0.543930 0.124178 0.017865 Cl\n0.043930 0.875822 0.482135 Cl\n0.994785 0.685185 0.981847 Cl\n0.494785 0.314815 0.518153 Cl\n0.005215 0.314815 0.018153 Cl\n0.505215 0.685185 0.481847 Cl\n0.648225 0.486738 0.893735 Cl\n0.148225 0.513262 0.606265 Cl\n0.351775 0.513262 0.106265 Cl\n0.851775 0.486738 0.393735 Cl\n0.887182 0.905471 0.978552 O\n0.387182 0.094529 0.521448 O\n0.112818 0.094529 0.021448 O\n0.612818 0.905471 0.478552 O\n0.562481 0.673023 0.968433 O\n0.062481 0.326977 0.531567 O\n0.437519 0.326977 0.031567 O\n0.937519 0.673023 0.468433 O\n0.602030 0.978621 0.654617 O\n0.102030 0.021379 0.845383 O\n0.397970 0.021379 0.345383 O\n0.897970 0.978621 0.154617 O\n",
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],
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"formula_full": "Re4 H48 C8 S8 N16 Cl20 O12",
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},
{
"id": "mp-743972",
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"structure_string": "K2 Na1 Nb2 Fe7 Si8 H4 O31\n1.0\n5.505184 0.000000 0.000000\n-0.989266 11.803127 0.000000\n-2.649842 -4.937908 10.725574\nK Na Nb Fe Si H O\n2 1 2 7 8 4 31\ndirect\n0.627399 0.491109 0.757732 K\n0.372601 0.508891 0.242268 K\n0.000000 0.500000 0.500000 Na\n0.569964 0.683610 0.582757 Nb\n0.430036 0.316390 0.417243 Nb\n0.500000 0.000000 0.000000 Fe\n0.916634 0.981262 0.848363 Fe\n0.083366 0.018738 0.151637 Fe\n0.356822 0.977379 0.704750 Fe\n0.643178 0.022621 0.295250 Fe\n0.774852 0.984598 0.568243 Fe\n0.225148 0.015402 0.431757 Fe\n0.679817 0.241050 0.947468 Si\n0.320183 0.758950 0.052532 Si\n0.120612 0.236452 0.821764 Si\n0.879388 0.763548 0.178236 Si\n0.992000 0.256893 0.566772 Si\n0.008000 0.743107 0.433228 Si\n0.823977 0.265919 0.220158 Si\n0.176023 0.734081 0.779842 Si\n0.240658 0.185768 0.078002 H\n0.759342 0.814232 0.921998 H\n0.539078 0.178499 0.652995 H\n0.460922 0.821501 0.347005 H\n0.355032 0.122530 0.335540 O\n0.644968 0.877470 0.664460 O\n0.770254 0.115127 0.178333 O\n0.229746 0.884873 0.821667 O\n0.196120 0.095413 0.035344 O\n0.803880 0.904587 0.964656 O\n0.621818 0.090104 0.888838 O\n0.378182 0.909896 0.111162 O\n0.066115 0.084432 0.757142 O\n0.933885 0.915568 0.242858 O\n0.486230 0.088456 0.613413 O\n0.513770 0.911544 0.386587 O\n0.924382 0.106085 0.483020 O\n0.075618 0.893915 0.516980 O\n0.637252 0.332820 0.303426 O\n0.362748 0.667180 0.696574 O\n0.116378 0.330609 0.296371 O\n0.883622 0.669391 0.703629 O\n0.763096 0.304344 0.099658 O\n0.236904 0.695656 0.900342 O\n0.918926 0.292081 0.904813 O\n0.081074 0.707919 0.095187 O\n0.420138 0.294513 0.906650 O\n0.579862 0.705487 0.093350 O\n0.081050 0.294753 0.718763 O\n0.918950 0.705247 0.281237 O\n0.231130 0.323346 0.540420 O\n0.768870 0.676654 0.459580 O\n0.754254 0.325279 0.546048 O\n0.245746 0.674721 0.453952 O\n0.500000 0.500000 0.500000 O\n",
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"formula_full": "K2 Na1 Nb2 Fe7 Si8 H4 O31",
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"updated_at": "2021-11-28T01:39:08.478000Z",
"spacegroup": 2
},
{
"id": "mp-1221200",
"created_at": "2022-09-04T14:48:26.029770Z",
"structure_string": "Na8 Li8 Mn2 Fe6 P8 O32 F8\n1.0\n11.122789 0.000000 0.000000\n0.000000 6.440123 0.000000\n0.000000 6.392631 11.627793\nNa Li Mn Fe P O F\n8 8 2 6 8 32 8\ndirect\n0.273476 0.853551 0.153510 Na\n0.773476 0.146449 0.346490 Na\n0.726477 0.660314 0.846845 Na\n0.226477 0.339686 0.653155 Na\n0.726524 0.146449 0.846490 Na\n0.226524 0.853551 0.653510 Na\n0.273523 0.339686 0.153155 Na\n0.773523 0.660314 0.346845 Na\n0.222754 0.342134 0.908059 Li\n0.722754 0.657866 0.591941 Li\n0.777246 0.657866 0.091941 Li\n0.277246 0.342134 0.408059 Li\n0.549365 0.017516 0.232216 Li\n0.049365 0.982484 0.267784 Li\n0.450635 0.982484 0.767784 Li\n0.950635 0.017516 0.732216 Li\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.253946 0.829579 0.419661 P\n0.753946 0.170421 0.080339 P\n0.746054 0.170421 0.580339 P\n0.246054 0.829579 0.919661 P\n0.459789 0.493416 0.756787 P\n0.959789 0.506584 0.743213 P\n0.540211 0.506584 0.243213 P\n0.040211 0.493416 0.256787 P\n0.009395 0.378947 0.869436 O\n0.509395 0.621053 0.630564 O\n0.990605 0.621053 0.130564 O\n0.490605 0.378947 0.369436 O\n0.127677 0.766803 0.481659 O\n0.627677 0.233197 0.018341 O\n0.872323 0.233197 0.518341 O\n0.372323 0.766803 0.981659 O\n0.321197 0.491658 0.758698 O\n0.821197 0.508342 0.741302 O\n0.678803 0.508342 0.241302 O\n0.178803 0.491658 0.258698 O\n0.491214 0.369991 0.180026 O\n0.991214 0.630009 0.319974 O\n0.509386 0.233109 0.816504 O\n0.009386 0.766891 0.683496 O\n0.508786 0.630009 0.819974 O\n0.008786 0.369991 0.680026 O\n0.490614 0.766891 0.183496 O\n0.990614 0.233109 0.316504 O\n0.320366 0.588694 0.462129 O\n0.820366 0.411306 0.037871 O\n0.680333 0.013680 0.537612 O\n0.180333 0.986320 0.962388 O\n0.679634 0.411306 0.537871 O\n0.179634 0.588694 0.962129 O\n0.319667 0.986320 0.462388 O\n0.819667 0.013680 0.037612 O\n0.234497 0.960011 0.289862 O\n0.734497 0.039989 0.210138 O\n0.765503 0.039989 0.710138 O\n0.265503 0.960011 0.789862 O\n0.063246 0.143297 0.106726 F\n0.563246 0.856703 0.393274 F\n0.936754 0.856703 0.893274 F\n0.436754 0.143297 0.606726 F\n0.368422 0.223130 0.028492 F\n0.868422 0.776870 0.471508 F\n0.631578 0.776870 0.971508 F\n0.131578 0.223130 0.528492 F\n",
"nsites": 72,
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"volume": 832.923571219953,
"volume_molar": 6.966643039178392,
"formula_full": "Na8 Li8 Mn2 Fe6 P8 O32 F8",
"formula_reduced": "Na4Li4MnFe3P4(O4F)4",
"formula_anonymous": "AB3C4D4E4F4G16",
"energy": -500.30654029,
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},
{
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