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{
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"results": [
{
"id": "mp-757745",
"created_at": "2022-09-04T14:43:47.054218Z",
"structure_string": "Ba8 In4 O14\n1.0\n3.014610 -14.548548 0.000000\n3.014610 14.548548 0.000000\n0.000000 0.000000 6.044655\nBa In O\n8 4 14\ndirect\n0.820396 0.179604 0.750000 Ba\n0.949483 0.050517 0.750000 Ba\n0.179604 0.820396 0.250000 Ba\n0.050517 0.949483 0.250000 Ba\n0.680678 0.319322 0.750000 Ba\n0.547570 0.452430 0.750000 Ba\n0.452430 0.547570 0.250000 Ba\n0.319322 0.680678 0.250000 Ba\n0.107943 0.892057 0.750000 In\n0.379883 0.620117 0.750000 In\n0.892057 0.107943 0.250000 In\n0.620117 0.379883 0.250000 In\n0.884131 0.632599 0.507996 O\n0.036082 0.963918 0.750000 O\n0.884131 0.632599 0.992004 O\n0.963918 0.036082 0.250000 O\n0.367401 0.115869 0.507996 O\n0.456731 0.543269 0.750000 O\n0.115869 0.367401 0.492004 O\n0.302782 0.697218 0.750000 O\n0.367401 0.115869 0.992004 O\n0.115869 0.367401 0.007996 O\n0.632599 0.884131 0.492004 O\n0.543269 0.456731 0.250000 O\n0.697218 0.302782 0.250000 O\n0.632599 0.884131 0.007996 O\n",
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"formula_full": "Ba8 In4 O14",
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},
{
"id": "mp-1176024",
"created_at": "2022-09-04T14:43:47.633222Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.941974 0.000000 0.000000\n1.101875 9.665079 0.000000\n0.436209 0.730480 10.087001\nLi Mn Co O\n9 2 5 16\ndirect\n0.867900 0.247174 0.808126 Li\n0.118625 0.759552 0.690862 Li\n0.382338 0.247847 0.560758 Li\n0.622988 0.753920 0.438690 Li\n0.879575 0.246436 0.313110 Li\n0.130236 0.746665 0.189594 Li\n0.378767 0.249294 0.064683 Li\n0.612176 0.755578 0.929877 Li\n0.514246 0.991394 0.751449 Li\n0.996083 0.999056 0.994411 Mn\n0.250037 0.501627 0.374914 Mn\n0.249393 0.498964 0.874897 Co\n0.752573 0.497041 0.625504 Co\n0.003570 0.001710 0.508873 Co\n0.489751 0.002504 0.251383 Co\n0.747011 0.502482 0.123975 Co\n0.464404 0.109238 0.918368 O\n0.678930 0.613662 0.783741 O\n0.941661 0.114314 0.636600 O\n0.187501 0.613573 0.532420 O\n0.423672 0.110650 0.403651 O\n0.653669 0.622213 0.280857 O\n0.906023 0.112407 0.155314 O\n0.180774 0.614211 0.035616 O\n0.317821 0.380892 0.716735 O\n0.590284 0.884907 0.583834 O\n0.846690 0.382422 0.468733 O\n0.081337 0.893202 0.349182 O\n0.320285 0.386093 0.218224 O\n0.525693 0.895545 0.091780 O\n0.821564 0.383622 0.964891 O\n0.064422 0.881804 0.858945 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.185833721590885,
"density_atomic": 0.11156903480116162,
"volume": 286.8179334618285,
"volume_molar": 5.397681149373267,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.0956289,
"energy_per_atom": -6.502988403125,
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"updated_at": "2021-11-28T01:36:20.113000Z",
"spacegroup": 1
},
{
"id": "mp-6244",
"created_at": "2022-09-04T14:43:47.934441Z",
"structure_string": "Ho4 Cu4 Pb4 Se12\n1.0\n4.057880 0.000000 0.000000\n0.000000 10.606294 0.000000\n0.000000 0.000000 13.666803\nHo Cu Pb Se\n4 4 4 12\ndirect\n0.750000 0.978100 0.244400 Ho\n0.250000 0.021900 0.755600 Ho\n0.750000 0.478100 0.255600 Ho\n0.250000 0.521900 0.744400 Ho\n0.250000 0.735054 0.221780 Cu\n0.750000 0.264946 0.778220 Cu\n0.250000 0.235054 0.278220 Cu\n0.750000 0.764946 0.721780 Cu\n0.750000 0.723497 0.006047 Pb\n0.250000 0.276503 0.993953 Pb\n0.750000 0.223497 0.493953 Pb\n0.250000 0.776503 0.506047 Pb\n0.750000 0.455045 0.884987 Se\n0.250000 0.544955 0.115013 Se\n0.750000 0.955045 0.615013 Se\n0.250000 0.044955 0.384987 Se\n0.250000 0.412488 0.392287 Se\n0.750000 0.587512 0.607713 Se\n0.250000 0.912488 0.107713 Se\n0.750000 0.087512 0.892287 Se\n0.750000 0.231377 0.169507 Se\n0.250000 0.768623 0.830493 Se\n0.750000 0.731377 0.330493 Se\n0.250000 0.268623 0.669507 Se\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Cu-Ho-Pb-Se",
"density": 7.594653273280197,
"density_atomic": 0.04080199949728538,
"volume": 588.2064677148177,
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"formula_full": "Ho4 Cu4 Pb4 Se12",
"formula_reduced": "HoCuPbSe3",
"formula_anonymous": "ABCD3",
"energy": -121.26407471000002,
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"updated_at": "2021-11-28T01:36:19.959000Z",
"spacegroup": 62
},
{
"id": "mp-685698",
"created_at": "2022-09-04T14:43:47.988224Z",
"structure_string": "Re32 Pb32 O108\n1.0\n6.483094 -0.000015 3.743017\n2.161012 6.112275 3.743026\n0.011335 0.008101 59.868646\nRe Pb O\n32 32 108\ndirect\n0.500628 0.500606 0.999765 Re\n0.500253 0.500224 0.062459 Re\n0.499723 0.499725 0.125101 Re\n0.499487 0.000098 0.187616 Re\n0.500224 0.999876 0.062459 Re\n0.999855 0.500215 0.062461 Re\n0.499475 0.499468 0.187618 Re\n0.500231 -0.000098 0.312456 Re\n0.500076 0.500032 0.249982 Re\n0.000102 0.499476 0.187619 Re\n0.500211 0.500229 0.312457 Re\n0.500000 0.500027 0.374994 Re\n-0.000094 0.500225 0.312455 Re\n0.498448 0.498433 0.437989 Re\n0.498452 0.999208 0.437989 Re\n0.499776 -0.000540 0.562622 Re\n0.499380 0.499369 0.500231 Re\n0.999191 0.498452 0.437990 Re\n0.499785 0.499778 0.562622 Re\n0.500058 0.500057 0.624981 Re\n-0.000544 0.499778 0.562622 Re\n0.500097 0.500107 0.687494 Re\n0.499887 -0.000055 0.812532 Re\n0.499836 0.499872 0.750052 Re\n0.500098 -0.000143 0.687491 Re\n-0.000140 0.500095 0.687493 Re\n0.499893 0.499913 0.812530 Re\n0.500382 0.500353 0.874861 Re\n0.501436 0.000848 0.937036 Re\n-0.000042 0.499897 0.812531 Re\n0.501410 0.501419 0.937041 Re\n0.000843 0.501427 0.937040 Re\n0.001097 0.001115 0.000305 Pb\n0.001112 0.495363 0.000303 Pb\n0.495335 0.001123 0.000305 Pb\n0.001985 0.002015 0.125309 Pb\n0.001566 0.001634 0.061899 Pb\n0.493505 0.002024 0.125307 Pb\n0.002169 0.002124 0.250231 Pb\n0.493875 0.002139 0.250229 Pb\n0.002315 0.002336 0.186625 Pb\n0.002000 0.493515 0.125308 Pb\n0.006336 0.006355 0.435124 Pb\n0.494995 -0.000155 0.375662 Pb\n-0.002424 -0.002420 0.500546 Pb\n0.002121 0.002129 0.311699 Pb\n0.002148 0.493903 0.250228 Pb\n0.998539 0.998558 0.563047 Pb\n-0.002400 0.500460 0.500548 Pb\n-0.000164 -0.000146 0.375666 Pb\n0.500450 -0.002397 0.500549 Pb\n-0.000157 0.495001 0.375663 Pb\n0.499749 0.000115 0.624997 Pb\n0.000674 0.000558 0.812269 Pb\n0.000172 0.000148 0.624996 Pb\n0.500238 0.999755 0.750052 Pb\n0.001662 0.001668 0.874404 Pb\n0.000142 0.499765 0.624994 Pb\n0.999830 0.999485 0.750033 Pb\n0.501428 0.001662 0.874401 Pb\n0.999690 0.500351 0.750033 Pb\n0.999892 0.999734 0.687584 Pb\n0.001684 0.501462 0.874401 Pb\n0.001068 0.001072 0.937100 Pb\n0.183730 0.566787 0.022837 O\n0.183172 0.183176 0.070738 O\n0.566772 0.183732 0.022838 O\n0.183167 0.567751 0.070739 O\n0.566785 0.566776 0.022838 O\n0.567750 0.183173 0.070738 O\n0.433676 0.433675 0.102022 O\n0.433800 0.813893 0.054802 O\n0.183244 0.183242 0.195844 O\n0.181728 0.567839 0.147824 O\n0.813893 0.433782 0.054803 O\n0.433678 0.816477 0.102021 O\n0.183243 0.566775 0.195842 O\n0.567848 0.181730 0.147822 O\n0.816481 0.433670 0.102023 O\n0.813888 0.813897 0.054803 O\n0.566792 0.183223 0.195845 O\n0.567849 0.567834 0.147823 O\n0.435669 0.435685 0.226808 O\n0.182577 0.182569 0.320856 O\n0.434715 0.815883 0.179191 O\n0.183399 0.566570 0.272934 O\n0.815875 0.434736 0.179190 O\n0.875525 0.875529 0.109175 O\n0.435674 0.814178 0.226809 O\n0.566535 0.183415 0.272938 O\n0.182557 0.568021 0.320858 O\n0.814162 0.435700 0.226804 O\n0.815874 0.815875 0.179189 O\n0.567999 0.182567 0.320858 O\n0.566529 0.566561 0.272937 O\n0.434662 0.434657 0.351858 O\n0.179909 0.569970 0.397518 O\n0.434541 0.815525 0.304302 O\n0.190326 0.190325 0.444599 O\n0.815544 0.434511 0.304300 O\n0.875065 0.875088 0.234348 O\n0.569991 0.179910 0.397518 O\n0.129793 0.129795 0.513825 O\n0.434680 0.815813 0.351856 O\n0.190321 0.562559 0.444600 O\n0.815830 0.434644 0.351859 O\n0.562561 0.190328 0.444599 O\n0.815532 0.815535 0.304302 O\n0.569979 0.569990 0.397517 O\n0.439592 0.439584 0.476281 O\n0.184720 0.562682 0.523739 O\n0.436435 0.817121 0.428666 O\n0.185071 0.185072 0.570865 O\n0.562683 0.184721 0.523738 O\n0.817116 0.436428 0.428668 O\n0.874823 0.874825 0.359440 O\n0.439593 0.810571 0.476279 O\n0.125175 0.125150 0.640561 O\n0.185064 0.562934 0.570867 O\n0.810565 0.439598 0.476279 O\n0.562681 0.562685 0.523740 O\n0.817115 0.817118 0.428667 O\n0.562941 0.185056 0.570868 O\n0.436649 0.813188 0.554622 O\n0.436856 0.436849 0.601710 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O\n0.559138 0.189960 0.898972 O\n0.437212 0.814744 0.851353 O\n0.814734 0.814733 0.804224 O\n0.564064 0.181164 0.946701 O\n0.814744 0.437223 0.851350 O\n0.559142 0.559159 0.898970 O\n0.434449 0.434424 0.976857 O\n0.437758 0.811518 0.929900 O\n0.811537 0.437732 0.929899 O\n0.873731 0.873727 0.859853 O\n0.434454 0.816253 0.976855 O\n0.816263 0.434436 0.976857 O\n0.811527 0.811529 0.929899 O\n0.857087 0.857100 0.991091 O\n",
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"volume": 2371.993668077686,
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"formula_full": "Re32 Pb32 O108",
"formula_reduced": "Re8Pb8O27",
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"energy": -1351.91570083,
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"updated_at": "2021-11-28T01:36:18.862000Z",
"spacegroup": 160
},
{
"id": "mp-759555",
"created_at": "2022-09-04T14:43:48.355398Z",
"structure_string": "V4 O7 F5\n1.0\n5.185398 0.000000 0.000000\n-0.052664 5.351223 0.000000\n-0.031336 -0.358305 7.397278\nV O F\n4 7 5\ndirect\n0.534747 0.471190 0.519394 V\n0.466804 0.473201 0.023733 V\n0.971330 0.973293 0.513209 V\n0.969866 0.982932 0.002907 V\n0.294618 0.217605 0.958081 O\n0.416229 0.504687 0.245215 O\n0.587019 0.498268 0.740545 O\n0.718087 0.215682 0.453868 O\n0.716587 0.797429 0.034596 O\n0.786678 0.717169 0.452934 O\n0.924223 0.002597 0.737751 O\n0.095754 0.007287 0.253342 F\n0.210788 0.309675 0.536340 F\n0.217782 0.710564 0.946705 F\n0.293318 0.808730 0.535506 F\n0.796169 0.309692 0.045875 F\n",
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{
"id": "mp-1099317",
"created_at": "2022-09-04T14:43:48.575040Z",
"structure_string": "La1 Mg6 B1\n1.0\n3.236697 -5.874252 0.000000\n3.236697 5.874252 0.000000\n0.000000 0.000000 4.779102\nLa Mg B\n1 6 1\ndirect\n0.194684 0.805316 0.000000 La\n0.185106 0.335921 0.000000 Mg\n0.664079 0.814894 0.000000 Mg\n0.663742 0.336258 0.000000 Mg\n0.335349 0.195645 0.500000 Mg\n0.804355 0.664651 0.500000 Mg\n0.825476 0.174524 0.500000 Mg\n0.327210 0.672790 0.500000 B\n",
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{
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