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{
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"structure_string": "Sr4 U4 O16\n1.0\n5.590887 0.000000 0.000000\n0.000000 8.036642 0.000000\n0.000000 0.000000 8.188623\nSr U O\n4 4 16\ndirect\n0.480695 0.197344 0.250000 Sr\n0.480695 0.302656 0.750000 Sr\n0.519305 0.697344 0.250000 Sr\n0.519305 0.802656 0.750000 Sr\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.000000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.133588 0.966196 0.750000 O\n0.133588 0.533804 0.250000 O\n0.866412 0.466196 0.750000 O\n0.866412 0.033804 0.250000 O\n0.167382 0.250000 0.500000 O\n0.832618 0.750000 0.000000 O\n0.832618 0.750000 0.500000 O\n0.167382 0.250000 0.000000 O\n0.301730 0.919498 0.079588 O\n0.301730 0.580502 0.920412 O\n0.698270 0.419498 0.420412 O\n0.698270 0.080502 0.579588 O\n0.698270 0.080502 0.920412 O\n0.698270 0.419498 0.079588 O\n0.301730 0.580502 0.579588 O\n0.301730 0.919498 0.420412 O\n",
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"spacegroup": 57
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{
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"structure_string": "La16 Ge4 O32\n1.0\n5.871979 0.000000 0.000000\n0.000000 7.700540 0.000000\n0.000000 0.000000 18.436898\nLa Ge O\n16 4 32\ndirect\n0.540972 0.250000 0.282816 La\n0.959028 0.250000 0.782816 La\n0.476909 0.490531 0.897850 La\n0.023091 0.009469 0.397850 La\n0.023091 0.490531 0.397850 La\n0.476909 0.009469 0.897850 La\n0.981287 0.250000 0.987777 La\n0.518713 0.250000 0.487777 La\n0.018713 0.750000 0.012223 La\n0.481287 0.750000 0.512223 La\n0.523091 0.509469 0.102150 La\n0.976909 0.990531 0.602150 La\n0.976909 0.509469 0.602150 La\n0.523091 0.990531 0.102150 La\n0.459028 0.750000 0.717184 La\n0.040972 0.750000 0.217184 La\n0.496293 0.250000 0.691423 Ge\n0.003707 0.250000 0.191423 Ge\n0.503707 0.750000 0.308577 Ge\n0.996293 0.750000 0.808577 Ge\n0.191318 0.750000 0.882885 O\n0.308682 0.750000 0.382885 O\n0.727746 0.750000 0.624484 O\n0.772254 0.750000 0.124484 O\n0.205809 0.250000 0.663533 O\n0.294191 0.250000 0.163533 O\n0.741003 0.517399 0.995306 O\n0.758997 0.982601 0.495306 O\n0.758997 0.517399 0.495306 O\n0.741003 0.982601 0.995306 O\n0.705809 0.750000 0.836467 O\n0.794191 0.750000 0.336467 O\n0.227746 0.250000 0.875516 O\n0.272254 0.250000 0.375516 O\n0.574224 0.437890 0.742323 O\n0.925776 0.062110 0.242323 O\n0.925776 0.437890 0.242323 O\n0.574224 0.062110 0.742323 O\n0.691318 0.250000 0.617115 O\n0.808682 0.250000 0.117115 O\n0.425776 0.562110 0.257677 O\n0.074224 0.937890 0.757677 O\n0.074224 0.562110 0.757677 O\n0.425776 0.937890 0.257677 O\n0.237419 0.750000 0.615563 O\n0.262581 0.750000 0.115563 O\n0.737419 0.250000 0.884437 O\n0.762581 0.250000 0.384437 O\n0.258997 0.482601 0.004694 O\n0.241003 0.017399 0.504694 O\n0.241003 0.482601 0.504694 O\n0.258997 0.017399 0.004694 O\n",
"nsites": 52,
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"elements": [
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"density": 6.025387947742387,
"density_atomic": 0.06237489330703162,
"volume": 833.6687606668492,
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"formula_full": "La16 Ge4 O32",
"formula_reduced": "La4GeO8",
"formula_anonymous": "AB4C8",
"energy": -440.67756677,
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"spacegroup": 62
},
{
"id": "mp-1207236",
"created_at": "2022-09-04T14:45:37.818462Z",
"structure_string": "Pr4 Mg3 Co2\n1.0\n0.000000 -3.856329 0.000000\n-7.229553 0.000000 2.608130\n-0.000728 0.000000 -8.346488\nPr Mg Co\n4 3 2\ndirect\n0.500000 0.903482 0.774696 Pr\n0.500000 0.096518 0.225304 Pr\n0.500000 0.396886 0.682782 Pr\n0.500000 0.603114 0.317218 Pr\n0.000000 0.705269 0.998409 Mg\n0.000000 0.294731 0.001591 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.646590 0.603764 Co\n0.000000 0.353410 0.396236 Co\n",
"nsites": 9,
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"elements": [
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"density": 5.383376031941845,
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"volume": 232.7035254965413,
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"formula_full": "Pr4 Mg3 Co2",
"formula_reduced": "Pr4Mg3Co2",
"formula_anonymous": "A2B3C4",
"energy": -38.96634607,
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"updated_at": "2021-11-28T01:37:12.761000Z",
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},
{
"id": "mp-1519929",
"created_at": "2022-09-04T14:45:37.821414Z",
"structure_string": "Sr1 La1 Eu1 Nb1 O6\n1.0\n-0.000000 -4.336785 -4.336785\n4.336785 0.000000 -4.336785\n4.336785 -4.336785 0.000000\nSr La Eu Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 La\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n0.731486 0.268514 0.268514 O\n0.268514 0.731486 0.731486 O\n0.731486 0.268514 0.731486 O\n0.268514 0.731486 0.268514 O\n0.731486 0.731486 0.268514 O\n0.268514 0.268514 0.731486 O\n",
"nsites": 10,
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"elements": [
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"Eu",
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"O"
],
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"density": 5.775622835729347,
"density_atomic": 0.06130082620171895,
"volume": 163.12993836483705,
"volume_molar": 9.823914510031729,
"formula_full": "Sr1 La1 Eu1 Nb1 O6",
"formula_reduced": "SrLaEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -89.11103941,
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"updated_at": "2021-11-28T01:37:16.617000Z",
"spacegroup": 216
},
{
"id": "mp-5525",
"created_at": "2022-09-04T14:45:37.824190Z",
"structure_string": "K16 Al16 O32\n1.0\n5.498759 0.000000 0.000000\n0.000000 11.037344 0.000000\n0.000000 0.000000 15.634956\nK Al O\n16 16 32\ndirect\n0.753430 0.007356 0.061932 K\n0.253430 0.492644 0.938068 K\n0.246570 0.507356 0.438068 K\n0.746570 0.992644 0.561932 K\n0.246570 0.992644 0.938068 K\n0.746570 0.507356 0.061932 K\n0.753430 0.492644 0.561932 K\n0.253430 0.007356 0.438068 K\n0.795204 0.260983 0.185261 K\n0.295204 0.239017 0.814739 K\n0.204796 0.760983 0.314739 K\n0.704796 0.739017 0.685261 K\n0.204796 0.739017 0.814739 K\n0.704796 0.760983 0.185261 K\n0.795204 0.239017 0.685261 K\n0.295204 0.260983 0.314739 K\n0.254788 0.008233 0.188511 Al\n0.754788 0.491767 0.811489 Al\n0.745212 0.508233 0.311489 Al\n0.245212 0.991767 0.688511 Al\n0.745212 0.991767 0.811489 Al\n0.245212 0.508233 0.188511 Al\n0.254788 0.491767 0.688511 Al\n0.754788 0.008233 0.311489 Al\n0.279667 0.262381 0.063545 Al\n0.779667 0.237619 0.936455 Al\n0.720333 0.762381 0.436455 Al\n0.220333 0.737619 0.563545 Al\n0.720333 0.737619 0.936455 Al\n0.220333 0.762381 0.063545 Al\n0.279667 0.237619 0.563545 Al\n0.779667 0.262381 0.436455 Al\n0.550526 0.485091 0.222239 O\n0.050526 0.014909 0.777761 O\n0.449474 0.985091 0.277761 O\n0.949474 0.514909 0.722239 O\n0.449474 0.514909 0.777761 O\n0.949474 0.985091 0.222239 O\n0.550526 0.014909 0.722239 O\n0.050526 0.485091 0.277761 O\n0.799321 0.157606 0.350796 O\n0.299321 0.342394 0.649204 O\n0.200679 0.657606 0.149204 O\n0.700679 0.842394 0.850796 O\n0.200679 0.842394 0.649204 O\n0.700679 0.657606 0.350796 O\n0.799321 0.342394 0.850796 O\n0.569231 0.285105 0.015919 O\n0.677549 0.403595 0.394610 O\n0.177549 0.096405 0.605390 O\n0.322451 0.903595 0.105390 O\n0.822451 0.596405 0.894610 O\n0.322451 0.596405 0.605390 O\n0.822451 0.903595 0.394610 O\n0.677549 0.096405 0.894610 O\n0.177549 0.403595 0.105390 O\n0.069231 0.285105 0.484081 O\n0.569231 0.214895 0.515919 O\n0.930769 0.785105 0.015919 O\n0.430769 0.714895 0.984081 O\n0.930769 0.714895 0.515919 O\n0.430769 0.785105 0.484081 O\n0.069231 0.214895 0.984081 O\n0.299321 0.157606 0.149204 O\n",
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"elements": [
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"density": 2.746107798352706,
"density_atomic": 0.06744566582729332,
"volume": 948.911975513496,
"volume_molar": 8.928877320924917,
"formula_full": "K16 Al16 O32",
"formula_reduced": "KAlO2",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:37:03.757000Z",
"spacegroup": 61
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{
"id": "mp-19210",
"created_at": "2022-09-04T14:45:37.852273Z",
"structure_string": "Co4 Pt4 O8\n1.0\n1.480570 -2.474566 0.003360\n6.974091 2.495069 4.316034\n-1.292742 -2.465839 6.933891\nCo Pt O\n4 4 8\ndirect\n0.250739 0.120918 0.375636 Co\n0.749268 0.379086 0.124359 Co\n0.248545 0.628727 0.873179 Co\n0.751443 0.871256 0.626838 Co\n0.000345 0.997623 0.998994 Pt\n0.499986 0.249998 0.749985 Pt\n0.999677 0.502409 0.500992 Pt\n0.500002 0.749981 0.250015 Pt\n0.666374 0.105714 0.563814 O\n0.163989 0.366630 0.311445 O\n0.664227 0.620637 0.048488 O\n0.168478 0.859446 0.802834 O\n0.836051 0.133432 0.188521 O\n0.333604 0.394268 0.936174 O\n0.831505 0.640546 0.697192 O\n0.335767 0.879329 0.451534 O\n",
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"volume": 174.79581866992962,
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"formula_full": "Co4 Pt4 O8",
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{
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"created_at": "2022-09-04T14:45:37.853981Z",
"structure_string": "Rb2 Na1 Ce1 I6\n1.0\n0.000000 6.260623 6.260623\n6.260623 0.000000 6.260623\n6.260623 6.260623 0.000000\nRb Na Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.750934 0.249066 0.249066 I\n0.249066 0.249066 0.750934 I\n0.249066 0.750934 0.750934 I\n0.249066 0.750934 0.249066 I\n0.750934 0.249066 0.750934 I\n0.750934 0.750934 0.249066 I\n",
"nsites": 10,
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"density": 3.7065188702093588,
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"volume": 490.7752498274088,
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"formula_full": "Rb2 Na1 Ce1 I6",
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"energy": -34.56719927,
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{
"id": "mp-1304584",
"created_at": "2022-09-04T14:45:37.857361Z",
"structure_string": "Li4 Ti2 V6 O16\n1.0\n3.038812 -5.219220 -0.002159\n8.927573 5.110822 0.032599\n-2.994551 1.767200 4.894309\nLi Ti V O\n4 2 6 16\ndirect\n0.066325 0.187530 0.125534 Li\n0.562779 0.689458 0.120566 Li\n0.437133 0.310570 0.879431 Li\n0.933694 0.812475 0.874449 Li\n0.252017 0.749986 0.492396 Ti\n0.747813 0.250023 0.507647 Ti\n0.499974 0.999977 0.499847 V\n0.000159 0.999993 0.500115 V\n0.999939 0.500028 0.000046 V\n0.999970 0.499990 0.500023 V\n0.499968 0.500002 0.499974 V\n0.500113 0.999940 0.999993 V\n0.129660 0.395054 0.244466 O\n0.636681 0.894949 0.266201 O\n0.363554 0.105060 0.733904 O\n0.870260 0.604924 0.755555 O\n0.351939 0.622179 0.707667 O\n0.864286 0.119152 0.715740 O\n0.906651 0.619289 0.257870 O\n0.415253 0.126188 0.266711 O\n0.346237 0.624940 0.253579 O\n0.875001 0.120126 0.283627 O\n0.125173 0.879924 0.716469 O\n0.653634 0.375043 0.746352 O\n0.584812 0.873767 0.733116 O\n0.093262 0.380717 0.742198 O\n0.135731 0.880911 0.284283 O\n0.647983 0.377804 0.292242 O\n",
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{
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{
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"structure_string": "Ba4 Re8 H32 O48\n1.0\n12.651773 0.000000 0.000000\n0.000000 7.498714 0.000000\n0.000000 7.166761 12.486694\nBa Re H O\n4 8 32 48\ndirect\n0.750186 0.178418 0.069642 Ba\n0.749814 0.178418 0.569642 Ba\n0.249814 0.821582 0.930358 Ba\n0.250186 0.821582 0.430358 Ba\n0.885894 0.836429 0.408063 Re\n0.614106 0.836429 0.908063 Re\n0.114106 0.163571 0.591937 Re\n0.385894 0.163571 0.091937 Re\n0.572519 0.713674 0.537638 Re\n0.927481 0.713674 0.037638 Re\n0.427481 0.286326 0.462362 Re\n0.072519 0.286326 0.962362 Re\n0.593623 0.311073 0.218344 H\n0.906377 0.311073 0.718344 H\n0.406377 0.688927 0.781656 H\n0.093623 0.688927 0.281656 H\n0.645978 0.104113 0.301895 H\n0.854022 0.104113 0.801895 H\n0.354022 0.895887 0.698105 H\n0.145978 0.895887 0.198105 H\n0.613231 0.806836 0.285465 H\n0.886769 0.806836 0.785465 H\n0.386769 0.193164 0.714535 H\n0.113231 0.193164 0.214535 H\n0.698321 0.691592 0.257767 H\n0.801679 0.691592 0.757767 H\n0.301679 0.308408 0.742233 H\n0.198321 0.308408 0.242233 H\n0.775700 0.363353 0.800610 H\n0.724300 0.363353 0.300610 H\n0.224300 0.636647 0.199390 H\n0.275700 0.636647 0.699390 H\n0.665462 0.440179 0.813581 H\n0.834538 0.440179 0.313581 H\n0.334538 0.559821 0.186419 H\n0.165462 0.559821 0.686419 H\n0.508231 0.390027 0.896458 H\n0.991769 0.390027 0.396458 H\n0.491769 0.609973 0.103542 H\n0.008231 0.609973 0.603542 H\n0.457445 0.363177 0.805527 H\n0.042555 0.363177 0.305527 H\n0.542555 0.636823 0.194473 H\n0.957445 0.636823 0.694473 H\n0.861723 0.951053 0.270390 O\n0.638277 0.951053 0.770390 O\n0.138277 0.048947 0.729610 O\n0.361723 0.048947 0.229610 O\n0.812544 0.609097 0.476677 O\n0.687456 0.609097 0.976677 O\n0.187456 0.390903 0.523323 O\n0.312544 0.390903 0.023323 O\n0.020766 0.774658 0.437666 O\n0.479234 0.774658 0.937666 O\n0.979234 0.225342 0.562334 O\n0.520766 0.225342 0.062334 O\n0.847365 0.003488 0.454211 O\n0.652635 0.003488 0.954211 O\n0.152635 0.996512 0.545789 O\n0.347365 0.996512 0.045789 O\n0.597833 0.449891 0.590026 O\n0.902167 0.449891 0.090026 O\n0.402167 0.550109 0.409974 O\n0.097833 0.550109 0.909974 O\n0.650318 0.808774 0.603383 O\n0.849682 0.808774 0.103383 O\n0.349682 0.191226 0.396617 O\n0.150318 0.191226 0.896617 O\n0.438462 0.750646 0.555058 O\n0.061538 0.750646 0.055058 O\n0.561538 0.249354 0.444942 O\n0.938462 0.249354 0.944942 O\n0.602024 0.848548 0.399986 O\n0.897976 0.848548 0.899986 O\n0.397976 0.151452 0.600014 O\n0.102024 0.151452 0.100014 O\n0.661821 0.236682 0.236980 O\n0.838179 0.236682 0.736980 O\n0.338179 0.763318 0.763020 O\n0.161821 0.763318 0.263020 O\n0.641278 0.796127 0.224392 O\n0.858722 0.796127 0.724392 O\n0.358722 0.203873 0.775608 O\n0.141278 0.203873 0.275608 O\n0.739647 0.432874 0.835458 O\n0.760353 0.432874 0.335458 O\n0.260353 0.567126 0.164542 O\n0.239647 0.567126 0.664542 O\n0.503175 0.457001 0.818239 O\n0.996825 0.457001 0.318239 O\n0.496825 0.542999 0.181761 O\n0.003175 0.542999 0.681761 O\n",
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]
}