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{
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"results": [
{
"id": "mp-581781",
"created_at": "2022-09-04T14:45:09.704312Z",
"structure_string": "La46 Mg8 Ni14\n1.0\n5.057289 -8.759481 0.000000\n5.057289 8.759481 0.000000\n0.000000 0.000000 22.887692\nLa Mg Ni\n46 8 14\ndirect\n0.457999 0.915998 0.855478 La\n0.921052 0.460526 0.086719 La\n0.871916 0.743832 0.631531 La\n0.743832 0.871916 0.131531 La\n0.206374 0.793626 0.719236 La\n0.000000 0.000000 0.998283 La\n0.915998 0.457999 0.355478 La\n0.542001 0.457999 0.355478 La\n0.787281 0.574563 0.493413 La\n0.411595 0.205797 0.781772 La\n0.413401 0.206701 0.948240 La\n0.793299 0.206701 0.948240 La\n0.793626 0.206374 0.219236 La\n0.425437 0.212719 0.493413 La\n0.460526 0.921052 0.586719 La\n0.539474 0.078948 0.086719 La\n0.574563 0.787281 0.993413 La\n0.666667 0.333333 0.645931 La\n0.206701 0.793299 0.448240 La\n0.078948 0.539474 0.586719 La\n0.460526 0.539474 0.586719 La\n0.794203 0.205797 0.781772 La\n0.000000 0.000000 0.498283 La\n0.794203 0.588405 0.781772 La\n0.333333 0.666667 0.145931 La\n0.212719 0.787281 0.993413 La\n0.588405 0.794203 0.281772 La\n0.587252 0.793626 0.719236 La\n0.412748 0.206374 0.219236 La\n0.206374 0.412748 0.719236 La\n0.205797 0.411595 0.281772 La\n0.205797 0.794203 0.281772 La\n0.256168 0.128084 0.631531 La\n0.793299 0.586599 0.948240 La\n0.206701 0.413401 0.448240 La\n0.212719 0.425437 0.993413 La\n0.128084 0.256168 0.131531 La\n0.542001 0.084002 0.355478 La\n0.539474 0.460526 0.086719 La\n0.128084 0.871916 0.131531 La\n0.457999 0.542001 0.855478 La\n0.084002 0.542001 0.855478 La\n0.871916 0.128084 0.631531 La\n0.586599 0.793299 0.448240 La\n0.787281 0.212719 0.493413 La\n0.793626 0.587252 0.219236 La\n0.105038 0.894962 0.862994 Mg\n0.105038 0.210076 0.862994 Mg\n0.894962 0.789924 0.362994 Mg\n0.000000 0.000000 0.749426 Mg\n0.210076 0.105038 0.362994 Mg\n0.894962 0.105038 0.362994 Mg\n0.000000 0.000000 0.249426 Mg\n0.789924 0.894962 0.862994 Mg\n0.333333 0.666667 0.363713 Ni\n0.143256 0.856744 0.562810 Ni\n0.480187 0.960374 0.212243 Ni\n0.519813 0.039626 0.712243 Ni\n0.286512 0.143256 0.062810 Ni\n0.143256 0.286512 0.562810 Ni\n0.039626 0.519813 0.212243 Ni\n0.666667 0.333333 0.863713 Ni\n0.856744 0.143256 0.062810 Ni\n0.519813 0.480187 0.712243 Ni\n0.960374 0.480187 0.712243 Ni\n0.713488 0.856744 0.562810 Ni\n0.856744 0.713488 0.062810 Ni\n0.480187 0.519813 0.212243 Ni\n",
"nsites": 68,
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"elements": [
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"Mg",
"Ni"
],
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"density": 6.064470499204931,
"density_atomic": 0.03353364553639131,
"volume": 2027.8141225714692,
"volume_molar": 17.95850306064894,
"formula_full": "La46 Mg8 Ni14",
"formula_reduced": "La23Mg4Ni7",
"formula_anonymous": "A4B7C23",
"energy": -332.99982516,
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"updated_at": "2021-11-28T01:36:48.772000Z",
"spacegroup": 186
},
{
"id": "mp-25446",
"created_at": "2022-09-04T14:39:47.030246Z",
"structure_string": "Li12 Ni4 P4 C4 O28\n1.0\n-4.971931 6.420781 -0.217076\n-4.972035 -6.420858 -0.216965\n-4.530863 -0.000108 8.169810\nLi Ni P C O\n12 4 4 4 28\ndirect\n0.178440 0.928438 0.103927 Li\n0.678427 0.428431 0.103915 Li\n0.321558 0.571562 0.896074 Li\n0.821572 0.071570 0.896086 Li\n0.261315 0.277177 0.725290 Li\n0.761313 0.777168 0.725276 Li\n0.238685 0.222825 0.274709 Li\n0.738687 0.722833 0.274724 Li\n0.027178 0.511308 0.725284 Li\n0.527167 0.011322 0.725282 Li\n0.472823 0.988693 0.274716 Li\n0.972834 0.488679 0.274717 Li\n0.312671 0.562698 0.332498 Ni\n0.187336 0.937294 0.667503 Ni\n0.812919 0.062895 0.332716 Ni\n0.687091 0.437100 0.667271 Ni\n0.054002 0.804002 0.413622 P\n0.553998 0.303994 0.413620 P\n0.445999 0.695999 0.586379 P\n0.946002 0.196007 0.586381 P\n0.511846 0.761845 0.041857 C\n0.011833 0.261834 0.041849 C\n0.988153 0.738155 0.958144 C\n0.488168 0.238167 0.958152 C\n0.582524 0.832516 0.420340 O\n0.082492 0.332500 0.420316 O\n0.917476 0.667483 0.579661 O\n0.417508 0.167500 0.579684 O\n0.371274 0.621265 0.073053 O\n0.871266 0.121278 0.073035 O\n0.128725 0.878735 0.926946 O\n0.628735 0.378722 0.926964 O\n0.956916 0.706909 0.836178 O\n0.456937 0.206943 0.836165 O\n0.543083 0.793089 0.163824 O\n0.043062 0.293057 0.163836 O\n0.200086 0.950093 0.437071 O\n0.700063 0.450055 0.437096 O\n0.299914 0.549908 0.562929 O\n0.799936 0.049945 0.562905 O\n0.118465 0.368459 0.896761 O\n0.618452 0.868459 0.896763 O\n0.381535 0.131543 0.103240 O\n0.881548 0.631542 0.103238 O\n0.351240 0.788959 0.692380 O\n0.851222 0.288963 0.692357 O\n0.538968 0.601217 0.692363 O\n0.038952 0.101237 0.692378 O\n0.148760 0.711041 0.307621 O\n0.648779 0.211037 0.307644 O\n0.961031 0.898784 0.307638 O\n0.461048 0.398764 0.307623 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P",
"density": 2.9153854779666526,
"density_atomic": 0.09733153575232997,
"volume": 534.256442149637,
"volume_molar": 6.187245185695983,
"formula_full": "Li12 Ni4 P4 C4 O28",
"formula_reduced": "Li3NiPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -362.40881321,
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"total_magnetization": 2.3e-06,
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"updated_at": "2021-11-28T01:34:44.086000Z",
"spacegroup": 11
},
{
"id": "mp-1227890",
"created_at": "2022-09-04T14:40:03.608026Z",
"structure_string": "Ca4 H16 C8 O25\n1.0\n-6.308572 6.308572 3.678483\n6.308572 -6.308572 3.678483\n6.308572 6.308572 -3.678483\nCa H C O\n4 16 8 25\ndirect\n0.299428 0.202274 0.502834 Ca\n0.699440 0.796594 0.497166 Ca\n0.202274 0.699440 0.902846 Ca\n0.796594 0.299428 0.097154 Ca\n0.182355 0.273632 0.241281 H\n0.032350 0.941074 0.758719 H\n0.273632 0.032350 0.091276 H\n0.941074 0.182355 0.908724 H\n0.820272 0.723772 0.754582 H\n0.969190 0.065690 0.245418 H\n0.723772 0.969190 0.903500 H\n0.065690 0.820272 0.096500 H\n0.246610 0.881892 0.340998 H\n0.540894 0.905612 0.659002 H\n0.881892 0.540894 0.635282 H\n0.905612 0.246610 0.364718 H\n0.756706 0.118460 0.660755 H\n0.457705 0.095951 0.339245 H\n0.118460 0.457705 0.361755 H\n0.095951 0.756706 0.638245 H\n0.657389 0.349323 0.794945 C\n0.554378 0.862444 0.205055 C\n0.349323 0.554378 0.691934 C\n0.862444 0.657389 0.308066 C\n0.341433 0.651324 0.206416 C\n0.444908 0.135017 0.793584 C\n0.651324 0.444908 0.309891 C\n0.135017 0.341433 0.690109 C\n0.116326 0.147433 0.264627 O\n0.882806 0.851699 0.735373 O\n0.147433 0.882806 0.031106 O\n0.851699 0.116326 0.968894 O\n0.377858 0.028703 0.405089 O\n0.623614 0.972770 0.594911 O\n0.028703 0.623614 0.650845 O\n0.972770 0.377858 0.349155 O\n0.645617 0.422488 0.700807 O\n0.721681 0.944810 0.299193 O\n0.422488 0.721681 0.776871 O\n0.944810 0.645617 0.223129 O\n0.352830 0.581497 0.303717 O\n0.277781 0.049113 0.696283 O\n0.581497 0.277781 0.228667 O\n0.049113 0.352830 0.771333 O\n0.823589 0.428782 0.887827 O\n0.540956 0.935762 0.112173 O\n0.428782 0.540956 0.605194 O\n0.935762 0.823589 0.394806 O\n0.175450 0.571556 0.112936 O\n0.458620 0.062514 0.887064 O\n0.571556 0.458620 0.396106 O\n0.062514 0.175450 0.603894 O\n0.348627 0.348627 0.000000 O\n",
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"elements": [
"Ca",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-H-O",
"density": 1.907026547261768,
"density_atomic": 0.09050758917681888,
"volume": 585.5862528440272,
"volume_molar": 6.653741210844682,
"formula_full": "Ca4 H16 C8 O25",
"formula_reduced": "Ca4H16C8O25",
"formula_anonymous": "A4B8C16D25",
"energy": -350.22614455,
"energy_per_atom": -6.608040463207548,
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"updated_at": "2021-11-28T01:35:05.910000Z",
"spacegroup": 79
},
{
"id": "mp-654299",
"created_at": "2022-09-04T14:47:16.347268Z",
"structure_string": "Fe6 C18 S4 O20\n1.0\n9.109018 0.000000 0.000000\n-4.346084 8.548273 0.000000\n-0.232687 -1.560511 10.296990\nFe C S O\n6 18 4 20\ndirect\n0.879324 0.610505 0.758430 Fe\n0.686186 0.748790 0.802279 Fe\n0.120676 0.389495 0.241570 Fe\n0.313814 0.251210 0.197721 Fe\n0.416332 0.647069 0.282482 Fe\n0.583668 0.352931 0.717518 Fe\n0.995209 0.343625 0.091328 C\n0.772520 0.915951 0.711779 C\n0.004791 0.656375 0.908672 C\n0.591535 0.240210 0.565253 C\n0.478647 0.721604 0.798642 C\n0.521353 0.278396 0.201358 C\n0.235603 0.125618 0.042379 C\n0.227480 0.084049 0.288221 C\n0.423842 0.796892 0.187565 C\n0.408465 0.759790 0.434747 C\n0.060337 0.528768 0.322075 C\n0.977643 0.219852 0.308531 C\n0.764397 0.874382 0.957621 C\n0.634152 0.706778 0.296262 C\n0.365848 0.293222 0.703738 C\n0.022357 0.780148 0.691469 C\n0.939663 0.471232 0.677925 C\n0.576158 0.203108 0.812435 C\n0.664430 0.575678 0.620789 S\n0.662868 0.541603 0.880342 S\n0.337132 0.458397 0.119658 S\n0.335570 0.424322 0.379211 S\n0.813165 0.949701 0.059061 O\n0.883982 0.113009 0.353198 O\n0.593464 0.169722 0.467772 O\n0.177915 0.979758 0.346894 O\n0.326198 0.474270 0.978728 O\n0.655139 0.294803 0.205968 O\n0.990154 0.390583 0.624812 O\n0.226652 0.257339 0.693116 O\n0.080175 0.688452 0.007934 O\n0.432740 0.892778 0.126849 O\n0.822085 0.020242 0.653106 O\n0.567260 0.107222 0.873151 O\n0.116018 0.886991 0.646802 O\n0.186835 0.050299 0.940939 O\n0.773348 0.742661 0.306884 O\n0.406536 0.830278 0.532228 O\n0.673802 0.525730 0.021272 O\n0.009846 0.609417 0.375188 O\n0.919825 0.311548 0.992066 O\n0.344861 0.705197 0.794032 O\n",
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"formula_full": "Fe6 C18 S4 O20",
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"updated_at": "2021-11-28T01:38:05.663000Z",
"spacegroup": 2
},
{
"id": "mp-759718",
"created_at": "2022-09-04T14:45:41.097508Z",
"structure_string": "Ba10 Mn10 O28\n1.0\n2.899880 -4.991603 0.000000\n2.899880 4.991603 0.000000\n0.000000 0.000000 23.930859\nBa Mn O\n10 10 28\ndirect\n0.337043 0.669159 0.045999 Ba\n0.331620 0.663055 0.639057 Ba\n0.003122 0.004894 0.750000 Ba\n0.331620 0.663055 0.860943 Ba\n0.004894 0.003122 0.250000 Ba\n0.337043 0.669159 0.454001 Ba\n0.669159 0.337043 0.954001 Ba\n0.669159 0.337043 0.545999 Ba\n0.663055 0.331620 0.139057 Ba\n0.663055 0.331620 0.360943 Ba\n0.345786 0.672536 0.191927 Mn\n0.010656 0.010656 0.500000 Mn\n0.002267 0.004400 0.607379 Mn\n0.002267 0.004400 0.892621 Mn\n0.010656 0.010656 0.000000 Mn\n0.004400 0.002267 0.107379 Mn\n0.004400 0.002267 0.392621 Mn\n0.345786 0.672536 0.308073 Mn\n0.672536 0.345786 0.691927 Mn\n0.672536 0.345786 0.808073 Mn\n0.155484 0.309504 0.551265 O\n0.155484 0.309504 0.948735 O\n0.154284 0.330273 0.152415 O\n0.939440 0.445057 0.750000 O\n0.154284 0.330273 0.347585 O\n0.153770 0.823472 0.152265 O\n0.154570 0.861400 0.947741 O\n0.153770 0.823472 0.347735 O\n0.154570 0.861400 0.552259 O\n0.330273 0.154284 0.847585 O\n0.330273 0.154284 0.652415 O\n0.309504 0.155484 0.051265 O\n0.309504 0.155484 0.448735 O\n0.445057 0.939440 0.250000 O\n0.712529 0.863451 0.551400 O\n0.683019 0.841734 0.148499 O\n0.712529 0.863451 0.948600 O\n0.683019 0.841734 0.351501 O\n0.823472 0.153770 0.652265 O\n0.446175 0.504776 0.250000 O\n0.504776 0.446175 0.750000 O\n0.823472 0.153770 0.847735 O\n0.861400 0.154570 0.447741 O\n0.861400 0.154570 0.052259 O\n0.841734 0.683019 0.648499 O\n0.863451 0.712529 0.448600 O\n0.841734 0.683019 0.851501 O\n0.863451 0.712529 0.051400 O\n",
"nsites": 48,
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"density": 5.682051880941094,
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"volume": 692.800747143048,
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"formula_full": "Ba10 Mn10 O28",
"formula_reduced": "Ba5Mn5O14",
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"energy": -368.97394668,
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"updated_at": "2021-11-28T01:37:13.750000Z",
"spacegroup": 40
},
{
"id": "mp-757717",
"created_at": "2022-09-04T14:48:25.979981Z",
"structure_string": "Li8 Mn4 P8 O28\n1.0\n6.367599 3.671104 0.000000\n-6.367599 3.671104 0.000000\n0.000000 0.382178 11.631970\nLi Mn P O\n8 4 8 28\ndirect\n0.746354 0.308246 0.491282 Li\n0.308246 0.746354 0.991282 Li\n0.728805 0.271195 0.250000 Li\n0.289272 0.710728 0.250000 Li\n0.710728 0.289272 0.750000 Li\n0.271195 0.728805 0.750000 Li\n0.691754 0.253646 0.008718 Li\n0.253646 0.691754 0.508718 Li\n0.674065 0.677592 0.380752 Mn\n0.677592 0.674065 0.880752 Mn\n0.322408 0.325935 0.119248 Mn\n0.325935 0.322408 0.619248 Mn\n0.728919 0.928513 0.121703 P\n0.928513 0.728919 0.621703 P\n0.906268 0.664698 0.135171 P\n0.664698 0.906268 0.635171 P\n0.335302 0.093732 0.364829 P\n0.093732 0.335302 0.864829 P\n0.071487 0.271081 0.378297 P\n0.271081 0.071487 0.878297 P\n0.938371 0.902577 0.123314 O\n0.902577 0.938371 0.623314 O\n0.617491 0.846158 0.007135 O\n0.846158 0.617491 0.507135 O\n0.820155 0.577107 0.257419 O\n0.577107 0.820155 0.757419 O\n0.589043 0.789964 0.224470 O\n0.789964 0.589043 0.724470 O\n0.737549 0.538121 0.044834 O\n0.538121 0.737549 0.544834 O\n0.310757 0.878533 0.383185 O\n0.878533 0.310757 0.883185 O\n0.837509 0.186119 0.371889 O\n0.186119 0.837509 0.871889 O\n0.813881 0.162491 0.128111 O\n0.162491 0.813881 0.628111 O\n0.121467 0.689243 0.116815 O\n0.689243 0.121467 0.616815 O\n0.461879 0.262451 0.455166 O\n0.262451 0.461879 0.955166 O\n0.210036 0.410957 0.275530 O\n0.410957 0.210036 0.775530 O\n0.422893 0.179845 0.242581 O\n0.179845 0.422893 0.742581 O\n0.153842 0.382509 0.492865 O\n0.382509 0.153842 0.992865 O\n0.097423 0.061629 0.376686 O\n0.061629 0.097423 0.876686 O\n",
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"elements": [
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"P",
"O"
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"density": 2.9650811354750983,
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"id": "mp-1199031",
"created_at": "2022-09-04T14:42:25.690877Z",
"structure_string": "Na4 Al4 Si6 H12 O26\n1.0\n9.669329 3.301042 0.000000\n-9.669329 3.301042 0.000000\n0.000000 3.119460 9.462188\nNa Al Si H O\n4 4 6 12 26\ndirect\n0.574442 0.857538 0.048606 Na\n0.857538 0.574442 0.548606 Na\n0.015424 0.353667 0.111323 Na\n0.353667 0.015424 0.611323 Na\n0.302960 0.733364 0.428604 Al\n0.733364 0.302960 0.928604 Al\n0.401708 0.477687 0.601223 Al\n0.477687 0.401708 0.101223 Al\n0.745504 0.003144 0.502194 Si\n0.003144 0.745504 0.002194 Si\n0.991583 0.329963 0.697709 Si\n0.329963 0.991583 0.197709 Si\n0.246631 0.408145 0.333136 Si\n0.408145 0.246631 0.833136 Si\n0.662600 0.205252 0.413587 H\n0.205252 0.662600 0.913587 H\n0.615677 0.309194 0.347434 H\n0.309194 0.615677 0.847434 H\n0.054026 0.925985 0.708875 H\n0.925985 0.054026 0.208875 H\n0.025512 0.102833 0.051586 H\n0.102833 0.025512 0.551586 H\n0.762202 0.884220 0.779043 H\n0.884220 0.762202 0.279043 H\n0.784069 0.800123 0.907450 H\n0.800123 0.784069 0.407450 H\n0.563231 0.961258 0.466275 O\n0.961258 0.563231 0.966275 O\n0.648324 0.775315 0.536356 O\n0.775315 0.648324 0.036356 O\n0.252633 0.847406 0.353239 O\n0.847406 0.252633 0.853239 O\n0.356672 0.445195 0.179689 O\n0.445195 0.356672 0.679689 O\n0.324271 0.624968 0.317794 O\n0.624968 0.324271 0.817794 O\n0.204279 0.414086 0.715242 O\n0.414086 0.204279 0.215242 O\n0.079711 0.533733 0.587747 O\n0.533733 0.079711 0.087747 O\n0.293999 0.355849 0.463588 O\n0.355849 0.293999 0.963588 O\n0.825798 0.112012 0.633079 O\n0.112012 0.825798 0.133079 O\n0.966802 0.185278 0.357373 O\n0.185278 0.966802 0.857373 O\n0.673755 0.310186 0.420916 O\n0.310186 0.673755 0.920916 O\n0.044349 0.899241 0.616065 O\n0.899241 0.044349 0.116065 O\n0.737704 0.851490 0.880265 O\n0.851490 0.737704 0.380265 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Na",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Na-O-Si",
"density": 2.1895450131377467,
"density_atomic": 0.08608636853983274,
"volume": 604.0445297206287,
"volume_molar": 6.995463814010827,
"formula_full": "Na4 Al4 Si6 H12 O26",
"formula_reduced": "Na2Al2Si3H6O13",
"formula_anonymous": "A2B2C3D6E13",
"energy": -351.03167866,
"energy_per_atom": -6.750609205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.16967866,
"band_gap": 4.4745,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.775000Z",
"spacegroup": 9
}
]
}