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{
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"structure_string": "Al2 Si2 H4 O9\n1.0\n-2.635751 -4.565254 -0.035790\n-2.602802 4.546231 0.017895\n-0.025232 -0.043703 -7.296456\nAl Si H O\n2 2 4 9\ndirect\n0.667463 0.667447 0.481588 Al\n0.000016 0.332553 0.481588 Al\n0.677979 0.342267 0.855916 Si\n0.335712 0.657733 0.855916 Si\n0.341289 0.341238 0.226995 H\n0.000051 0.658762 0.226995 H\n0.658758 0.000000 0.228464 H\n0.996284 0.000000 0.752355 H\n0.712652 0.386572 0.636807 O\n0.326080 0.613428 0.636807 O\n0.500086 0.494611 0.949471 O\n0.005475 0.505389 0.949471 O\n0.504734 0.000000 0.929238 O\n0.335518 0.393557 0.353591 O\n0.941961 0.606443 0.353591 O\n0.728656 0.000000 0.349955 O\n0.933983 0.000000 0.628854 O\n",
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{
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"elements": [
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],
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"density": 4.803303420657098,
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"volume": 378.9107322826427,
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"formula_full": "Cu8 As4 O18",
"formula_reduced": "Cu4As2O9",
"formula_anonymous": "A2B4C9",
"energy": -177.72145176,
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"updated_at": "2021-11-28T01:35:59.739000Z",
"spacegroup": 2
},
{
"id": "mp-673681",
"created_at": "2022-09-04T14:42:46.909205Z",
"structure_string": "Ta22 O4\n1.0\n9.522037 -0.591124 9.664293\n4.499978 4.622584 3.812019\n0.062466 -1.070539 9.705492\nTa O\n22 4\ndirect\n0.977874 0.292586 0.374114 Ta\n0.213817 0.230391 0.365265 Ta\n0.199319 0.742624 0.195044 Ta\n0.202161 0.237737 0.689116 Ta\n0.452497 0.261386 0.270593 Ta\n0.457508 0.744390 0.781329 Ta\n0.955101 0.740189 0.943814 Ta\n0.707573 0.241012 0.848337 Ta\n0.740997 0.708409 0.658416 Ta\n0.201676 0.758490 0.519775 Ta\n0.435145 0.217169 0.646614 Ta\n0.653216 0.310930 0.229839 Ta\n0.697311 0.749801 0.035593 Ta\n0.256161 0.723230 0.797333 Ta\n0.962034 0.245542 0.097163 Ta\n0.442551 0.245341 0.945644 Ta\n0.681773 0.768919 0.363527 Ta\n0.704040 0.248580 0.517757 Ta\n0.449840 0.760655 0.090713 Ta\n0.963346 0.747736 0.255052 Ta\n0.941738 0.252735 0.787644 Ta\n0.952373 0.712343 0.621821 Ta\n0.955230 0.996700 0.021908 O\n0.423960 0.021957 0.881462 O\n0.452767 0.517810 0.513468 O\n0.955729 0.015238 0.513599 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "O-Ta",
"density": 15.182657699249075,
"density_atomic": 0.05877187244970057,
"volume": 442.3884915739564,
"volume_molar": 10.246637564855535,
"formula_full": "Ta22 O4",
"formula_reduced": "Ta11O2",
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"updated_at": "2021-11-28T01:35:52.331000Z",
"spacegroup": 1
},
{
"id": "mp-505217",
"created_at": "2022-09-04T14:42:46.838838Z",
"structure_string": "Co8 P4 H4 O20\n1.0\n6.037049 0.000000 0.000000\n0.000000 8.164758 0.000000\n0.000000 0.000000 8.405944\nCo P H O\n8 4 4 20\ndirect\n0.500000 0.361167 0.369619 Co\n0.500000 0.638833 0.630381 Co\n0.000000 0.861167 0.130381 Co\n0.000000 0.138833 0.869619 Co\n0.254870 0.500000 0.000000 Co\n0.245130 0.000000 0.500000 Co\n0.745130 0.500000 0.000000 Co\n0.754870 0.000000 0.500000 Co\n0.000000 0.248500 0.240766 P\n0.000000 0.751500 0.759234 P\n0.500000 0.748500 0.259234 P\n0.500000 0.251500 0.740766 P\n0.500000 0.273549 0.081684 H\n0.500000 0.726451 0.918316 H\n0.000000 0.773549 0.418316 H\n0.000000 0.226451 0.581684 H\n0.000000 0.109509 0.112991 O\n0.000000 0.890491 0.887009 O\n0.500000 0.609509 0.387009 O\n0.500000 0.390491 0.612991 O\n0.000000 0.413535 0.146802 O\n0.000000 0.586465 0.853198 O\n0.500000 0.913535 0.353198 O\n0.500000 0.086465 0.646802 O\n0.208741 0.233368 0.348466 O\n0.208741 0.766632 0.651534 O\n0.291259 0.733368 0.151534 O\n0.291259 0.266632 0.848466 O\n0.791259 0.766632 0.651534 O\n0.791259 0.233368 0.348466 O\n0.708741 0.266632 0.848466 O\n0.708741 0.733368 0.151534 O\n0.500000 0.384690 0.124439 O\n0.500000 0.615310 0.875561 O\n0.000000 0.884690 0.375561 O\n0.000000 0.115310 0.624439 O\n",
"nsites": 36,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P",
"density": 3.684595463319983,
"density_atomic": 0.0868856372112336,
"volume": 414.337756567037,
"volume_molar": 6.931111922859198,
"formula_full": "Co8 P4 H4 O20",
"formula_reduced": "Co2PHO5",
"formula_anonymous": "ABC2D5",
"energy": -260.39550788,
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"updated_at": "2021-11-28T01:35:49.781000Z",
"spacegroup": 58
},
{
"id": "mp-1096615",
"created_at": "2022-09-04T14:42:46.841781Z",
"structure_string": "Ta2 V1 Mo1\n1.0\n-4.621466 5.513841 7.718823\n4.621466 -5.513841 7.718823\n4.621466 5.513841 -7.718823\nTa V Mo\n2 1 1\ndirect\n0.000000 0.255263 0.255263 Ta\n0.000000 0.744737 0.744737 Ta\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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"V",
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],
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"density": 1.0738205608117206,
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"volume": 786.7650772016063,
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"formula_full": "Ta2 V1 Mo1",
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"updated_at": "2021-11-28T01:35:47.931000Z",
"spacegroup": 71
},
{
"id": "mp-1207162",
"created_at": "2022-09-04T14:42:46.842502Z",
"structure_string": "Rb4 C1\n1.0\n-5.678165 5.678165 2.171131\n5.678165 -5.678165 2.171131\n5.678165 5.678165 -2.171131\nRb C\n4 1\ndirect\n0.267430 0.500000 0.767430 Rb\n0.732570 0.500000 0.232570 Rb\n0.500000 0.267430 0.767430 Rb\n0.500000 0.732570 0.232570 Rb\n0.000000 0.000000 0.000000 C\n",
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"spacegroup": 139
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{
"id": "mp-722880",
"created_at": "2022-09-04T14:42:46.843454Z",
"structure_string": "Ba4 Re8 H48 C12 N24 O44\n1.0\n7.992264 0.000000 0.000000\n0.000000 13.945452 0.000000\n0.000000 1.289991 15.054503\nBa Re H C N O\n4 8 48 12 24 44\ndirect\n0.614841 0.624308 0.583615 Ba\n0.114841 0.375692 0.916385 Ba\n0.385159 0.375692 0.416385 Ba\n0.885159 0.624308 0.083615 Ba\n0.871393 0.514520 0.368276 Re\n0.371393 0.485480 0.131724 Re\n0.128607 0.485480 0.631724 Re\n0.628607 0.514520 0.868276 Re\n0.933914 0.870039 0.589144 Re\n0.433914 0.129961 0.910856 Re\n0.066086 0.129961 0.410856 Re\n0.566086 0.870039 0.089144 Re\n0.647007 0.274722 0.746222 H\n0.147007 0.725278 0.753778 H\n0.352993 0.725278 0.253778 H\n0.852993 0.274722 0.246222 H\n0.483615 0.357655 0.738854 H\n0.983615 0.642345 0.761146 H\n0.516385 0.642345 0.261146 H\n0.016385 0.357655 0.238854 H\n0.816494 0.255426 0.620976 H\n0.316494 0.744574 0.879024 H\n0.183506 0.744574 0.379024 H\n0.683506 0.255426 0.120976 H\n0.788637 0.333472 0.525632 H\n0.288637 0.666528 0.974368 H\n0.211363 0.666528 0.474368 H\n0.711363 0.333472 0.025632 H\n0.656594 0.823797 0.863524 H\n0.156594 0.176203 0.636476 H\n0.343406 0.176203 0.136476 H\n0.843406 0.823797 0.363524 H\n0.720639 0.742062 0.791328 H\n0.220639 0.257938 0.708672 H\n0.279361 0.257938 0.208672 H\n0.779361 0.742062 0.291328 H\n0.419368 0.916584 0.832149 H\n0.919368 0.083416 0.667851 H\n0.580632 0.083416 0.167851 H\n0.080632 0.916584 0.332149 H\n0.296851 0.895964 0.738521 H\n0.796851 0.104036 0.761479 H\n0.703149 0.104036 0.261479 H\n0.203149 0.895964 0.238521 H\n0.440253 0.969261 0.360306 H\n0.940253 0.030739 0.139694 H\n0.559747 0.030739 0.639694 H\n0.059747 0.969261 0.860306 H\n0.596874 0.892517 0.324823 H\n0.096874 0.107483 0.175177 H\n0.403126 0.107483 0.675177 H\n0.903126 0.892517 0.824823 H\n0.324051 0.941546 0.497974 H\n0.824051 0.058454 0.002026 H\n0.675949 0.058454 0.502026 H\n0.175949 0.941546 0.997974 H\n0.401371 0.849791 0.574178 H\n0.901371 0.150209 0.925822 H\n0.598629 0.150209 0.425822 H\n0.098629 0.849791 0.074178 H\n0.624943 0.356453 0.625526 C\n0.124943 0.643547 0.874474 C\n0.375057 0.643547 0.374474 C\n0.875057 0.356453 0.125526 C\n0.509160 0.814150 0.751720 C\n0.009160 0.185850 0.748280 C\n0.490840 0.185850 0.248280 C\n0.990840 0.814150 0.251720 C\n0.514457 0.858842 0.451870 C\n0.014457 0.141158 0.048130 C\n0.485543 0.141158 0.548130 C\n0.985543 0.858842 0.951870 C\n0.582348 0.326757 0.710034 N\n0.082348 0.673243 0.789966 N\n0.417652 0.673243 0.289966 N\n0.917652 0.326757 0.210034 N\n0.755955 0.312493 0.589221 N\n0.255955 0.687507 0.910779 N\n0.244045 0.687507 0.410779 N\n0.744045 0.312493 0.089221 N\n0.652256 0.801473 0.800852 N\n0.152256 0.198527 0.699148 N\n0.347744 0.198527 0.199148 N\n0.847744 0.801473 0.300852 N\n0.396954 0.878768 0.778701 N\n0.896954 0.121232 0.721299 N\n0.603046 0.121232 0.221299 N\n0.103046 0.878768 0.278701 N\n0.516644 0.911586 0.372173 N\n0.016644 0.088414 0.127827 N\n0.483356 0.088414 0.627827 N\n0.983356 0.911586 0.872173 N\n0.401898 0.884767 0.512254 N\n0.901898 0.115233 0.987746 N\n0.598102 0.115233 0.487746 N\n0.098102 0.884767 0.012254 N\n0.860108 0.590888 0.454205 O\n0.360108 0.409112 0.045795 O\n0.139892 0.409112 0.545795 O\n0.639892 0.590888 0.954205 O\n0.742535 0.413235 0.392585 O\n0.242535 0.586765 0.107415 O\n0.257465 0.586765 0.607415 O\n0.757465 0.413235 0.892585 O\n0.078504 0.476776 0.358652 O\n0.578504 0.523224 0.141348 O\n0.921496 0.523224 0.641348 O\n0.421496 0.476776 0.858652 O\n0.812253 0.579207 0.268056 O\n0.312253 0.420793 0.231944 O\n0.187747 0.420793 0.731944 O\n0.687747 0.579207 0.768056 O\n0.881623 0.749466 0.621483 O\n0.381623 0.250534 0.878517 O\n0.118377 0.250534 0.378517 O\n0.618377 0.749466 0.121483 O\n0.987284 0.883124 0.476252 O\n0.487284 0.116876 0.023748 O\n0.012716 0.116876 0.523748 O\n0.512716 0.883124 0.976252 O\n0.105229 0.902476 0.653214 O\n0.605229 0.097524 0.846786 O\n0.894771 0.097524 0.346786 O\n0.394771 0.902476 0.153214 O\n0.765796 0.946060 0.609360 O\n0.265796 0.053940 0.890640 O\n0.234204 0.053940 0.390640 O\n0.734204 0.946060 0.109360 O\n0.544618 0.423828 0.582071 O\n0.044618 0.576172 0.917929 O\n0.455382 0.576172 0.417929 O\n0.955382 0.423828 0.082071 O\n0.479479 0.768692 0.684760 O\n0.979479 0.231308 0.815240 O\n0.520521 0.231308 0.315240 O\n0.020521 0.768692 0.184760 O\n0.613004 0.788334 0.467810 O\n0.113004 0.211666 0.032190 O\n0.386996 0.211666 0.532190 O\n0.886996 0.788334 0.967810 O\n",
"nsites": 140,
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"formula_full": "Ba4 Re8 H48 C12 N24 O44",
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},
{
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