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"results": [
{
"id": "mp-758234",
"created_at": "2022-09-04T14:42:55.181991Z",
"structure_string": "P12 Pb18 O48\n1.0\n4.987448 -8.638514 0.000000\n4.987448 8.638514 0.000000\n0.000000 0.000000 14.659755\nP Pb O\n12 18 48\ndirect\n0.018836 0.626043 0.375090 P\n0.020559 0.627515 0.876269 P\n0.607207 0.981164 0.375090 P\n0.606956 0.979441 0.876269 P\n0.372485 0.393044 0.876269 P\n0.373957 0.392793 0.375090 P\n0.626043 0.607207 0.624910 P\n0.627515 0.606956 0.123731 P\n0.392793 0.018836 0.624910 P\n0.393044 0.020559 0.123731 P\n0.981164 0.373957 0.624910 P\n0.979441 0.372485 0.123731 P\n0.995181 0.739049 0.628602 Pb\n0.009716 0.745397 0.127144 Pb\n0.333333 0.666667 0.017489 Pb\n0.333333 0.666667 0.487903 Pb\n0.333333 0.666667 0.748424 Pb\n0.260951 0.256132 0.628602 Pb\n0.254603 0.264319 0.127144 Pb\n0.735681 0.990284 0.127144 Pb\n0.743868 0.004819 0.628602 Pb\n0.256132 0.995181 0.371398 Pb\n0.264319 0.009716 0.872856 Pb\n0.739049 0.743868 0.371398 Pb\n0.745397 0.735681 0.872856 Pb\n0.666667 0.333333 0.512097 Pb\n0.666667 0.333333 0.982511 Pb\n0.666667 0.333333 0.251576 Pb\n0.990284 0.254603 0.872856 Pb\n0.004819 0.260951 0.371398 Pb\n0.081659 0.734265 0.789935 O\n0.071260 0.736856 0.291418 O\n0.087049 0.736636 0.960867 O\n0.081475 0.734343 0.460639 O\n0.095639 0.522148 0.376719 O\n0.093569 0.519194 0.874495 O\n0.317583 0.838875 0.624169 O\n0.310202 0.842337 0.122632 O\n0.161125 0.478708 0.624169 O\n0.157663 0.467865 0.122632 O\n0.426509 0.904361 0.376719 O\n0.425624 0.906431 0.874495 O\n0.265735 0.347394 0.789935 O\n0.263364 0.350414 0.960867 O\n0.263144 0.334404 0.291418 O\n0.265657 0.347132 0.460639 O\n0.521292 0.682417 0.624169 O\n0.532135 0.689798 0.122632 O\n0.477852 0.573491 0.376719 O\n0.480806 0.574376 0.874495 O\n0.649586 0.912951 0.960867 O\n0.652868 0.918525 0.460639 O\n0.652606 0.918341 0.789935 O\n0.665596 0.928740 0.291418 O\n0.334404 0.071260 0.708582 O\n0.350414 0.087049 0.039133 O\n0.347394 0.081659 0.210065 O\n0.347132 0.081475 0.539361 O\n0.522148 0.426509 0.623281 O\n0.519194 0.425624 0.125505 O\n0.467865 0.310202 0.877368 O\n0.478708 0.317583 0.375831 O\n0.734343 0.652868 0.539361 O\n0.736856 0.665596 0.708582 O\n0.736636 0.649586 0.039133 O\n0.734265 0.652606 0.210065 O\n0.574376 0.093569 0.125505 O\n0.573491 0.095639 0.623281 O\n0.842337 0.532135 0.877368 O\n0.838875 0.521292 0.375831 O\n0.689798 0.157663 0.877368 O\n0.682417 0.161125 0.375831 O\n0.904361 0.477852 0.623281 O\n0.906431 0.480806 0.125505 O\n0.918525 0.265657 0.539361 O\n0.928740 0.263144 0.708582 O\n0.912951 0.263364 0.039133 O\n0.918341 0.265735 0.210065 O\n",
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"elements": [
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"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 6.4008493559703465,
"density_atomic": 0.061747655523418446,
"volume": 1263.2058551667226,
"volume_molar": 9.75282495983356,
"formula_full": "P12 Pb18 O48",
"formula_reduced": "P2Pb3O8",
"formula_anonymous": "A2B3C8",
"energy": -550.70880194,
"energy_per_atom": -7.060369255641025,
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"band_gap": 3.1799000000000004,
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"updated_at": "2021-11-28T01:36:05.281000Z",
"spacegroup": 147
},
{
"id": "mp-630859",
"created_at": "2022-09-04T14:44:49.679801Z",
"structure_string": "Mn8 C28 S8 O28\n1.0\n6.952669 0.000000 0.000000\n0.000000 10.190537 0.000000\n0.000000 0.000000 17.540369\nMn C S O\n8 28 8 28\ndirect\n0.752993 0.748950 0.335318 Mn\n0.737284 0.514809 0.408818 Mn\n0.237284 0.985191 0.591182 Mn\n0.747007 0.251050 0.835318 Mn\n0.262716 0.014809 0.091182 Mn\n0.247007 0.248950 0.164682 Mn\n0.252994 0.751050 0.664682 Mn\n0.762716 0.485191 0.908818 Mn\n0.253764 0.761414 0.769138 C\n0.264139 0.873262 0.155035 C\n0.371676 0.408403 0.176351 C\n0.959017 0.477137 0.460682 C\n0.128324 0.591597 0.676351 C\n0.246236 0.238586 0.269138 C\n0.020959 0.338260 0.151814 C\n0.427660 0.912247 0.673388 C\n0.040983 0.977137 0.039318 C\n0.100396 0.085308 0.521457 C\n0.540983 0.522863 0.960682 C\n0.628324 0.908403 0.323649 C\n0.764139 0.626738 0.844965 C\n0.399604 0.914692 0.021457 C\n0.235861 0.126738 0.655035 C\n0.459017 0.022863 0.539318 C\n0.479041 0.661740 0.651814 C\n0.735861 0.373262 0.344965 C\n0.979041 0.838260 0.348186 C\n0.753764 0.738586 0.230862 C\n0.899604 0.585308 0.978543 C\n0.871676 0.091597 0.823649 C\n0.572340 0.412247 0.826612 C\n0.520959 0.161740 0.848186 C\n0.072340 0.087753 0.173388 C\n0.746236 0.261414 0.730862 C\n0.600396 0.414692 0.478543 C\n0.927660 0.587753 0.326612 C\n0.356675 0.215738 0.040700 S\n0.143325 0.784262 0.540700 S\n0.527061 0.141275 0.126313 S\n0.972939 0.858725 0.626313 S\n0.856675 0.284262 0.959300 S\n0.643325 0.715738 0.459300 S\n0.027061 0.358725 0.873687 S\n0.472939 0.641275 0.373687 S\n0.050031 0.492690 0.685962 O\n0.985669 0.649074 0.021288 O\n0.936472 0.050418 0.206640 O\n0.380363 0.101679 0.856321 O\n0.753091 0.737911 0.164630 O\n0.253091 0.762089 0.835370 O\n0.746909 0.262089 0.664630 O\n0.485669 0.850926 0.978712 O\n0.880363 0.398321 0.143679 O\n0.550031 0.007310 0.314038 O\n0.764246 0.717804 0.805061 O\n0.735754 0.282196 0.305061 O\n0.514331 0.350926 0.521288 O\n0.598473 0.046552 0.505498 O\n0.063528 0.550418 0.293360 O\n0.119637 0.898321 0.356321 O\n0.949969 0.992690 0.814038 O\n0.235754 0.217804 0.694939 O\n0.619637 0.601679 0.643679 O\n0.401527 0.546552 0.994502 O\n0.449969 0.507310 0.185962 O\n0.901527 0.953448 0.005498 O\n0.246909 0.237911 0.335370 O\n0.436472 0.449582 0.793360 O\n0.098473 0.453448 0.494502 O\n0.563528 0.949582 0.706640 O\n0.014331 0.149074 0.478712 O\n0.264246 0.782196 0.194939 O\n",
"nsites": 72,
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"elements": [
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"C",
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"O"
],
"chemical_system": "C-Mn-O-S",
"density": 1.9779421593341864,
"density_atomic": 0.057935551659365855,
"volume": 1242.7602385375835,
"volume_molar": 10.394551510284034,
"formula_full": "Mn8 C28 S8 O28",
"formula_reduced": "Mn2C7S2O7",
"formula_anonymous": "A2B2C7D7",
"energy": -554.339371,
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"updated_at": "2021-11-28T01:36:42.569000Z",
"spacegroup": 19
},
{
"id": "mp-560918",
"created_at": "2022-09-04T14:48:02.923884Z",
"structure_string": "Ba4 V10 P8 O48\n1.0\n11.705715 6.254983 0.000000\n-11.705715 6.254983 0.000000\n0.000000 3.136086 7.159581\nBa V P O\n4 10 8 48\ndirect\n0.969900 0.473754 0.531646 Ba\n0.266560 0.266560 0.995169 Ba\n0.120006 0.120006 0.574530 Ba\n0.473754 0.969900 0.531646 Ba\n0.592342 0.229205 0.793970 V\n0.388551 0.664650 0.323896 V\n0.784264 0.070238 0.734144 V\n0.227827 0.854232 0.268468 V\n0.664650 0.388551 0.323896 V\n0.571757 0.571757 0.820454 V\n0.070238 0.784264 0.734144 V\n0.229205 0.592342 0.793970 V\n0.915727 0.915727 0.202790 V\n0.854232 0.227827 0.268468 V\n0.516963 0.777242 0.846006 P\n0.685467 0.941439 0.214142 P\n0.287803 0.022550 0.847661 P\n0.426568 0.164031 0.217118 P\n0.941439 0.685467 0.214142 P\n0.022550 0.287803 0.847661 P\n0.777242 0.516963 0.846006 P\n0.164031 0.426568 0.217118 P\n0.834157 0.535639 0.315814 O\n0.155526 0.650455 0.862421 O\n0.125628 0.271952 0.779023 O\n0.291986 0.655469 0.540660 O\n0.482202 0.482202 0.041653 O\n0.080698 0.435871 0.791815 O\n0.176186 0.321288 0.287184 O\n0.377592 0.020623 0.269407 O\n0.029530 0.871300 0.641430 O\n0.052065 0.709732 0.285895 O\n0.589983 0.726792 0.768203 O\n0.020623 0.377592 0.269407 O\n0.483600 0.483600 0.709547 O\n0.790876 0.175695 0.511933 O\n0.025594 0.025594 0.272742 O\n0.470063 0.725780 0.059367 O\n0.223981 0.959374 0.065286 O\n0.974133 0.974133 0.973832 O\n0.757675 0.890868 0.283751 O\n0.271952 0.125628 0.779023 O\n0.983243 0.726050 0.004361 O\n0.308927 0.804790 0.190405 O\n0.709732 0.052065 0.285895 O\n0.804790 0.308927 0.190405 O\n0.321288 0.176186 0.287184 O\n0.230759 0.487033 0.996867 O\n0.726050 0.983243 0.004361 O\n0.401037 0.733765 0.778093 O\n0.535639 0.834157 0.315814 O\n0.574685 0.427186 0.396355 O\n0.435871 0.080698 0.791815 O\n0.239445 0.919550 0.753186 O\n0.536710 0.223161 0.300144 O\n0.650455 0.155526 0.862421 O\n0.733765 0.401037 0.778093 O\n0.427186 0.574685 0.396355 O\n0.871300 0.029530 0.641430 O\n0.919550 0.239445 0.753186 O\n0.223161 0.536710 0.300144 O\n0.175695 0.790876 0.511933 O\n0.655469 0.291986 0.540660 O\n0.926308 0.603965 0.755135 O\n0.890868 0.757675 0.283751 O\n0.487033 0.230759 0.996867 O\n0.726792 0.589983 0.768203 O\n0.603965 0.926308 0.755135 O\n0.959374 0.223981 0.065286 O\n0.725780 0.470063 0.059367 O\n",
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"formula_full": "Ba4 V10 P8 O48",
"formula_reduced": "Ba2V5(PO6)4",
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"energy": -567.71397591,
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"spacegroup": 8
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{
"id": "mp-729291",
"created_at": "2022-09-04T14:45:52.741129Z",
"structure_string": "Rb4 Tm4 N16 O60\n1.0\n11.626072 0.000000 0.000000\n0.000000 10.626601 0.000000\n0.000000 6.213088 11.002069\nRb Tm N O\n4 4 16 60\ndirect\n0.298101 0.686935 0.951312 Rb\n0.201899 0.686935 0.451312 Rb\n0.701899 0.313065 0.048688 Rb\n0.798101 0.313065 0.548688 Rb\n0.352785 0.296402 0.419180 Tm\n0.147215 0.296402 0.919180 Tm\n0.647215 0.703598 0.580820 Tm\n0.852785 0.703598 0.080820 Tm\n0.902052 0.414033 0.254280 N\n0.597948 0.414033 0.754280 N\n0.097948 0.585967 0.745720 N\n0.402052 0.585967 0.245720 N\n0.642350 0.704953 0.969028 N\n0.857650 0.704953 0.469028 N\n0.357650 0.295047 0.030972 N\n0.142350 0.295047 0.530972 N\n0.760749 0.914886 0.617923 N\n0.739251 0.914886 0.117923 N\n0.239251 0.085114 0.382077 N\n0.260749 0.085114 0.882077 N\n0.583061 0.268628 0.352916 N\n0.916939 0.268628 0.852916 N\n0.416939 0.731372 0.647084 N\n0.083061 0.731372 0.147084 N\n0.894240 0.450380 0.141765 O\n0.605760 0.450380 0.641765 O\n0.105760 0.549620 0.858235 O\n0.394240 0.549620 0.358235 O\n0.375523 0.483874 0.220663 O\n0.124477 0.483874 0.720663 O\n0.624477 0.516126 0.779337 O\n0.875523 0.516126 0.279337 O\n0.931838 0.293794 0.334415 O\n0.568162 0.293794 0.834415 O\n0.068162 0.706206 0.665585 O\n0.431838 0.706206 0.165585 O\n0.688861 0.589041 0.057589 O\n0.811139 0.589041 0.557589 O\n0.311139 0.410959 0.942411 O\n0.188861 0.410959 0.442411 O\n0.203073 0.180314 0.568818 O\n0.296927 0.180314 0.068818 O\n0.796927 0.819686 0.431182 O\n0.703073 0.819686 0.931182 O\n0.548587 0.702022 0.926324 O\n0.951413 0.702022 0.426324 O\n0.451413 0.297978 0.073676 O\n0.048587 0.297978 0.573676 O\n0.225092 0.223965 0.318109 O\n0.274908 0.223965 0.818109 O\n0.774908 0.776035 0.681891 O\n0.725092 0.776035 0.181891 O\n0.314717 0.041892 0.465729 O\n0.185283 0.041892 0.965729 O\n0.685283 0.958108 0.534271 O\n0.814717 0.958108 0.034271 O\n0.818165 0.998379 0.638504 O\n0.681835 0.998379 0.138504 O\n0.181835 0.001621 0.361496 O\n0.318165 0.001621 0.861496 O\n0.498036 0.202381 0.338551 O\n0.001964 0.202381 0.838551 O\n0.501964 0.797619 0.661449 O\n0.998036 0.797619 0.161449 O\n0.678963 0.274264 0.309579 O\n0.821037 0.274264 0.809579 O\n0.321037 0.725736 0.690421 O\n0.178963 0.725736 0.190421 O\n0.561776 0.331692 0.416633 O\n0.938224 0.331692 0.916633 O\n0.438224 0.668308 0.583367 O\n0.061776 0.668308 0.083367 O\n0.471325 0.120494 0.672062 O\n0.028675 0.120494 0.172062 O\n0.528675 0.879506 0.327938 O\n0.971325 0.879506 0.827938 O\n0.933683 0.743386 0.888645 O\n0.566317 0.743386 0.388645 O\n0.066317 0.256614 0.111355 O\n0.433683 0.256614 0.611355 O\n0.066812 0.899638 0.774156 O\n0.433188 0.899638 0.274156 O\n0.933188 0.100362 0.225844 O\n0.566812 0.100362 0.725844 O\n",
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"volume": 1359.2575276590303,
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"formula_full": "Rb4 Tm4 N16 O60",
"formula_reduced": "RbTmN4O15",
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"energy": -517.77240048,
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},
{
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"created_at": "2022-09-04T14:47:07.248485Z",
"structure_string": "Fe32 O48\n1.0\n8.639795 -0.342132 -0.131155\n-0.294536 10.931070 0.084360\n-0.175761 0.040599 10.373434\nFe O\n32 48\ndirect\n0.636972 0.931437 0.049516 Fe\n0.300622 0.928260 0.528641 Fe\n0.942643 0.759602 0.595005 Fe\n0.536794 0.176069 0.544655 Fe\n0.678006 0.383225 0.232541 Fe\n0.287540 0.425156 0.569575 Fe\n0.417335 0.193520 0.791810 Fe\n0.616648 0.596651 0.049378 Fe\n0.068027 0.048330 0.664294 Fe\n0.347859 0.426247 0.902265 Fe\n0.925837 0.081796 0.072849 Fe\n0.724159 0.993458 0.805239 Fe\n0.637997 0.538792 0.785618 Fe\n0.171499 0.191223 0.365534 Fe\n0.302003 0.477483 0.244202 Fe\n0.301510 0.967898 0.919290 Fe\n0.229822 0.206894 0.031446 Fe\n0.687311 0.472790 0.534432 Fe\n0.416021 0.682684 0.498797 Fe\n0.016793 0.437914 0.066951 Fe\n0.804863 0.797880 0.274359 Fe\n0.001290 0.507224 0.418795 Fe\n0.128282 0.703033 0.284409 Fe\n0.467328 0.094408 0.270075 Fe\n0.761103 0.291307 0.938069 Fe\n0.238716 0.664471 0.856176 Fe\n0.949347 0.755524 0.972566 Fe\n0.898648 0.261520 0.638687 Fe\n0.835660 0.068562 0.360887 Fe\n0.448780 0.786159 0.241977 Fe\n0.003147 0.511851 0.741767 Fe\n0.657322 0.883338 0.523386 Fe\n0.710095 0.298840 0.546281 O\n0.862819 0.368642 0.788484 O\n0.498594 0.537161 0.589782 O\n0.973530 0.265476 0.026866 O\n0.781306 0.475680 0.371453 O\n0.788651 0.972807 0.197187 O\n0.341951 0.086920 0.439282 O\n0.273144 0.040818 0.739514 O\n0.302332 0.657988 0.185447 O\n0.242432 0.494122 0.748673 O\n0.633228 0.217382 0.267080 O\n0.727416 0.114722 0.972533 O\n0.442275 0.597612 0.918652 O\n0.014304 0.153311 0.512538 O\n0.231976 0.271649 0.860694 O\n0.903264 0.112355 0.747050 O\n0.410749 0.130482 0.972611 O\n0.248060 0.395122 0.073820 O\n0.813202 0.583121 0.644132 O\n0.585525 0.107650 0.710275 O\n0.289414 0.815497 0.377306 O\n0.064507 0.502184 0.241032 O\n0.630646 0.044621 0.444824 O\n0.244850 0.572031 0.443292 O\n0.969937 0.755022 0.163268 O\n0.784446 0.863174 0.675828 O\n0.097298 0.898087 0.580896 O\n0.388199 0.278985 0.623176 O\n0.088356 0.682465 0.708310 O\n0.517366 0.914036 0.892849 O\n0.775814 0.430338 0.071697 O\n0.273772 0.352033 0.385889 O\n0.554071 0.364981 0.865657 O\n0.854043 0.896584 0.426240 O\n0.122634 0.047373 0.006326 O\n0.839747 0.906942 0.951702 O\n0.988785 0.150107 0.257776 O\n0.059112 0.567329 0.936297 O\n0.290498 0.174417 0.205964 O\n0.594652 0.746564 0.392242 O\n0.458986 0.948392 0.168549 O\n0.968592 0.683566 0.419326 O\n0.037311 0.408176 0.574272 O\n0.453568 0.827582 0.603152 O\n0.633843 0.755104 0.137550 O\n0.521004 0.493335 0.194427 O\n0.174106 0.810404 0.930315 O\n0.765754 0.645949 0.923239 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 4.336495594126958,
"density_atomic": 0.08176868072273703,
"volume": 978.3697045481961,
"volume_molar": 7.364850095136061,
"formula_full": "Fe32 O48",
"formula_reduced": "Fe2O3",
"formula_anonymous": "A2B3",
"energy": -623.19852607,
"energy_per_atom": -7.789981575874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.03052607,
"band_gap": 0.2831999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 158.0001013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.351000Z",
"spacegroup": 1
}
]
}