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{
"id": "mp-1196302",
"created_at": "2022-09-04T14:39:08.646243Z",
"structure_string": "Mn4 Te16 H72 N24\n1.0\n18.655937 0.000000 0.000000\n0.000000 9.075539 0.000000\n0.000000 7.798688 10.005671\nMn Te H N\n4 16 72 24\ndirect\n0.843903 0.748697 0.206222 Mn\n0.656097 0.748697 0.706222 Mn\n0.156097 0.251303 0.793778 Mn\n0.343903 0.251303 0.293778 Mn\n0.667536 0.168195 0.181265 Te\n0.832464 0.168195 0.681265 Te\n0.332464 0.831805 0.818735 Te\n0.167536 0.831805 0.318735 Te\n0.554412 0.030239 0.117004 Te\n0.945588 0.030239 0.617004 Te\n0.445588 0.969761 0.882996 Te\n0.054412 0.969761 0.382996 Te\n0.540998 0.650417 0.328387 Te\n0.959002 0.650417 0.828387 Te\n0.459002 0.349583 0.671613 Te\n0.040998 0.349583 0.171613 Te\n0.606114 0.429546 0.257486 Te\n0.893886 0.429546 0.757486 Te\n0.393886 0.570454 0.742514 Te\n0.106114 0.570454 0.242514 Te\n0.725693 0.973226 0.061113 H\n0.774307 0.973226 0.561113 H\n0.274307 0.026774 0.938887 H\n0.225693 0.026774 0.438887 H\n0.769052 0.945158 0.960815 H\n0.730948 0.945158 0.460815 H\n0.230948 0.054842 0.039185 H\n0.269052 0.054842 0.539185 H\n0.714194 0.779622 0.079118 H\n0.785806 0.779622 0.579118 H\n0.285806 0.220378 0.920882 H\n0.214194 0.220378 0.420882 H\n0.779125 0.581479 0.457561 H\n0.720875 0.581479 0.957561 H\n0.220875 0.418521 0.542439 H\n0.279125 0.418521 0.042439 H\n0.733009 0.775762 0.345016 H\n0.766991 0.775762 0.845016 H\n0.266991 0.224238 0.654984 H\n0.233009 0.224238 0.154984 H\n0.718735 0.583544 0.361861 H\n0.781265 0.583544 0.861861 H\n0.281265 0.416456 0.638139 H\n0.218735 0.416456 0.138139 H\n0.835670 0.359325 0.354039 H\n0.664330 0.359325 0.854039 H\n0.164330 0.640675 0.645961 H\n0.335670 0.640675 0.145961 H\n0.779518 0.445755 0.229040 H\n0.720482 0.445755 0.729040 H\n0.220482 0.554245 0.770960 H\n0.279518 0.554245 0.270960 H\n0.866994 0.436540 0.206964 H\n0.633006 0.436540 0.706964 H\n0.133006 0.563460 0.793036 H\n0.366994 0.563460 0.293036 H\n0.949234 0.716752 0.377608 H\n0.550766 0.716752 0.877608 H\n0.050766 0.283248 0.622392 H\n0.449234 0.283248 0.122392 H\n0.909380 0.512833 0.457434 H\n0.590620 0.512833 0.957434 H\n0.090620 0.487167 0.542566 H\n0.409380 0.487167 0.042566 H\n0.971913 0.576342 0.343415 H\n0.528087 0.576342 0.843415 H\n0.028087 0.423658 0.656585 H\n0.471913 0.423658 0.156585 H\n0.918607 0.970897 0.963144 H\n0.581393 0.970897 0.463144 H\n0.081393 0.029103 0.036856 H\n0.418607 0.029103 0.536856 H\n0.973707 0.802733 0.079035 H\n0.526293 0.802733 0.579035 H\n0.026293 0.197267 0.920965 H\n0.473707 0.197267 0.420965 H\n0.916287 0.762644 0.001582 H\n0.583713 0.762644 0.501582 H\n0.083713 0.237356 0.998418 H\n0.416287 0.237356 0.498418 H\n0.872844 0.137833 0.057907 H\n0.627156 0.137833 0.557907 H\n0.127156 0.862167 0.942093 H\n0.372844 0.862167 0.442093 H\n0.821178 0.072949 0.184708 H\n0.678822 0.072949 0.684708 H\n0.178822 0.927051 0.815292 H\n0.321178 0.927051 0.315292 H\n0.908507 0.032374 0.207458 H\n0.591493 0.032374 0.707458 H\n0.091493 0.967626 0.792542 H\n0.408507 0.967626 0.292542 H\n0.751994 0.876996 0.057451 N\n0.748006 0.876996 0.557451 N\n0.248006 0.123004 0.942549 N\n0.251994 0.123004 0.442549 N\n0.758241 0.661749 0.362891 N\n0.741759 0.661749 0.862891 N\n0.241759 0.338251 0.637109 N\n0.258241 0.338251 0.137109 N\n0.829875 0.462467 0.253133 N\n0.670125 0.462467 0.753133 N\n0.170125 0.537533 0.746867 N\n0.329875 0.537533 0.246867 N\n0.928394 0.623542 0.365277 N\n0.571606 0.623542 0.865277 N\n0.071606 0.376458 0.634723 N\n0.428394 0.376458 0.134723 N\n0.922244 0.831080 0.042059 N\n0.577756 0.831080 0.542059 N\n0.077756 0.168920 0.957941 N\n0.422244 0.168920 0.457941 N\n0.864758 0.032600 0.158463 N\n0.635242 0.032600 0.658463 N\n0.135242 0.967400 0.841537 N\n0.364758 0.967400 0.341537 N\n",
"nsites": 116,
"nelements": 4,
"elements": [
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"Te",
"H",
"N"
],
"chemical_system": "H-Mn-N-Te",
"density": 2.617209069917882,
"density_atomic": 0.06847346050254245,
"volume": 1694.0870104804017,
"volume_molar": 8.794853824828081,
"formula_full": "Mn4 Te16 H72 N24",
"formula_reduced": "MnTe4(H3N)6",
"formula_anonymous": "AB4C6D18",
"energy": -576.5335997100001,
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"updated_at": "2021-11-28T01:34:33.634000Z",
"spacegroup": 14
},
{
"id": "mp-1248585",
"created_at": "2022-09-04T14:39:08.645246Z",
"structure_string": "Na6 Ca2 Sc6 Zn2 Si16 O48\n1.0\n5.050233 0.000000 2.344228\n0.402685 18.741372 22.776787\n0.201343 0.000000 11.388394\nNa Ca Sc Zn Si O\n6 2 6 2 16 48\ndirect\n0.250000 0.360401 0.279198 Na\n0.250000 0.607091 0.285817 Na\n0.250000 0.862626 0.274749 Na\n0.750000 0.387374 0.725251 Na\n0.750000 0.642909 0.714183 Na\n0.750000 0.889599 0.720802 Na\n0.250000 0.113093 0.273812 Ca\n0.750000 0.136907 0.726188 Ca\n0.250000 0.299706 0.900587 Sc\n0.250000 0.550070 0.899862 Sc\n0.750000 0.451613 0.096775 Sc\n0.250000 0.798387 0.903225 Sc\n0.750000 0.699930 0.100138 Sc\n0.750000 0.950294 0.099413 Sc\n0.250000 0.052627 0.894744 Zn\n0.750000 0.197373 0.105256 Zn\n0.238115 0.259302 0.215660 Si\n0.261885 0.259302 0.747131 Si\n0.228758 0.514004 0.208089 Si\n0.738115 0.990698 0.252869 Si\n0.271242 0.514004 0.735894 Si\n0.229506 0.763673 0.208559 Si\n0.761885 0.990698 0.784340 Si\n0.742846 0.233320 0.262134 Si\n0.270494 0.763673 0.736746 Si\n0.242846 0.016680 0.195418 Si\n0.757154 0.233320 0.804582 Si\n0.729506 0.486327 0.263254 Si\n0.257154 0.016680 0.737866 Si\n0.770494 0.486327 0.791441 Si\n0.728758 0.735996 0.264106 Si\n0.771242 0.735996 0.791911 Si\n0.087905 0.247984 0.682831 O\n0.195403 0.093344 0.660695 O\n0.335839 0.205117 0.196675 O\n0.099770 0.504751 0.665291 O\n0.164161 0.205117 0.982857 O\n0.218947 0.336594 0.663030 O\n0.587905 0.002016 0.674765 O\n0.304597 0.093344 0.965927 O\n0.332673 0.459590 0.189509 O\n0.695403 0.156656 0.034072 O\n0.412095 0.247984 0.325235 O\n0.835839 0.044883 0.017143 O\n0.099552 0.755250 0.664340 O\n0.167327 0.459590 0.972131 O\n0.227034 0.590655 0.656614 O\n0.592807 0.238741 0.697842 O\n0.281053 0.336594 0.990598 O\n0.664161 0.044883 0.803325 O\n0.333084 0.708481 0.192464 O\n0.726997 0.409985 0.019406 O\n0.400230 0.504751 0.315703 O\n0.804597 0.156656 0.339305 O\n0.843530 0.293492 0.026947 O\n0.092807 0.011259 0.652803 O\n0.912095 0.002016 0.317169 O\n0.166916 0.708481 0.973613 O\n0.226997 0.840015 0.659348 O\n0.599552 0.494750 0.685339 O\n0.272966 0.590655 0.980768 O\n0.656470 0.293492 0.799086 O\n0.343530 0.956508 0.200914 O\n0.727034 0.659345 0.019232 O\n0.400448 0.755250 0.314661 O\n0.773003 0.409985 0.340652 O\n0.833084 0.541519 0.026387 O\n0.907193 0.238741 0.347197 O\n0.156470 0.956508 0.973053 O\n0.599770 0.745249 0.684297 O\n0.273003 0.840015 0.980594 O\n0.666916 0.541519 0.807536 O\n0.718947 0.913406 0.009402 O\n0.407193 0.011259 0.302158 O\n0.772966 0.659345 0.343386 O\n0.832673 0.790410 0.027869 O\n0.900448 0.494750 0.335660 O\n0.667327 0.790410 0.810491 O\n0.781053 0.913406 0.336970 O\n0.900230 0.745249 0.334709 O\n",
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"elements": [
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],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 2.851821025225765,
"density_atomic": 0.07483305688406436,
"volume": 1069.0462655286228,
"volume_molar": 8.047433862457128,
"formula_full": "Na6 Ca2 Sc6 Zn2 Si16 O48",
"formula_reduced": "Na3CaSc3Zn(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -619.8928856,
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"updated_at": "2021-11-28T01:34:32.204000Z",
"spacegroup": 13
},
{
"id": "mp-695285",
"created_at": "2022-09-04T14:39:08.641430Z",
"structure_string": "Sr2 Al2 Si10 N14 O4\n1.0\n7.110044 0.000000 0.000000\n0.000000 6.602517 0.000000\n0.000000 5.296278 8.125909\nSr Al Si N O\n2 2 10 14 4\ndirect\n0.304847 0.102828 0.048066 Sr\n0.695153 0.102828 0.548066 Sr\n0.509357 0.541876 0.687302 Al\n0.490643 0.541876 0.187302 Al\n0.853764 0.667934 0.533673 Si\n0.456410 0.965894 0.370204 Si\n0.146236 0.667934 0.033673 Si\n0.543590 0.965894 0.870204 Si\n0.940883 0.027601 0.924761 Si\n0.807617 0.539546 0.274379 Si\n0.143804 0.364847 0.445570 Si\n0.059117 0.027601 0.424761 Si\n0.192383 0.539546 0.774379 Si\n0.856196 0.364847 0.945570 Si\n0.400443 0.883631 0.569035 N\n0.599557 0.883631 0.069035 N\n0.801994 0.831653 0.106688 N\n0.239610 0.560681 0.237070 N\n0.072545 0.495920 0.950889 N\n0.198006 0.831653 0.606688 N\n0.760390 0.560681 0.737070 N\n0.749889 0.290504 0.142030 N\n0.551313 0.234959 0.200638 N\n0.927455 0.495920 0.450889 N\n0.250111 0.290504 0.642030 N\n0.448687 0.234959 0.700638 N\n0.112771 0.286164 0.758952 N\n0.887229 0.286164 0.258952 N\n0.622549 0.740218 0.444300 O\n0.377451 0.740218 0.944300 O\n0.770761 0.996844 0.806442 O\n0.229239 0.996844 0.306442 O\n",
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"formula_full": "Sr2 Al2 Si10 N14 O4",
"formula_reduced": "SrAlSi5N7O2",
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{
"id": "mp-1111264",
"created_at": "2022-09-04T14:39:08.640582Z",
"structure_string": "K2 Tl1 Ni1 F6\n1.0\n6.215026 0.000000 0.000000\n3.107513 5.382371 0.000000\n3.107513 1.794124 5.074548\nK Tl Ni F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Ni\n0.222157 0.777843 0.222157 F\n0.777843 0.777843 0.222157 F\n0.777843 0.222157 0.777843 F\n0.777843 0.222157 0.222157 F\n0.222157 0.777843 0.777843 F\n0.222157 0.222157 0.777843 F\n",
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{
"id": "mp-1184633",
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"structure_string": "Hf3 Sn1\n1.0\n-2.162405 2.162405 4.717491\n2.162405 -2.162405 4.717491\n2.162405 2.162405 -4.717491\nHf Sn\n3 1\ndirect\n0.750000 0.250000 0.500000 Hf\n0.250000 0.750000 0.500000 Hf\n0.500000 0.500000 0.000000 Hf\n0.000000 0.000000 0.000000 Sn\n",
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"formula_full": "Hf3 Sn1",
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{
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"created_at": "2022-09-04T14:39:08.631344Z",
"structure_string": "Mn4 O8\n1.0\n2.916331 0.000000 0.000000\n-0.000001 4.580966 0.000145\n0.000002 0.000300 9.434393\nMn O\n4 8\ndirect\n0.250000 0.021265 0.865014 Mn\n0.749999 0.978741 0.134992 Mn\n0.750000 0.521310 0.634968 Mn\n0.250001 0.478689 0.365024 Mn\n0.250000 0.712447 0.536930 O\n0.750000 0.212323 0.963052 O\n0.250000 0.787678 0.036953 O\n0.750000 0.287551 0.463066 O\n0.250000 0.191322 0.216310 O\n0.250000 0.308540 0.716248 O\n0.750000 0.691458 0.283752 O\n0.750000 0.808677 0.783692 O\n",
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{
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"created_at": "2022-09-04T14:39:08.629807Z",
"structure_string": "Th8 Se12\n1.0\n11.405931 0.000000 0.000000\n0.000000 4.076032 0.000000\n0.000000 0.000000 11.356959\nTh Se\n8 12\ndirect\n0.479610 0.250000 0.185091 Th\n0.979610 0.250000 0.314909 Th\n0.520390 0.750000 0.814909 Th\n0.020390 0.750000 0.685091 Th\n0.699364 0.750000 0.486414 Th\n0.199364 0.750000 0.013586 Th\n0.300636 0.250000 0.513586 Th\n0.800636 0.250000 0.986414 Th\n0.551083 0.250000 0.620947 Se\n0.051083 0.250000 0.879053 Se\n0.448917 0.750000 0.379053 Se\n0.948917 0.750000 0.120947 Se\n0.623016 0.750000 0.056556 Se\n0.123016 0.750000 0.443444 Se\n0.376984 0.250000 0.943444 Se\n0.876984 0.250000 0.556556 Se\n0.720299 0.250000 0.293129 Se\n0.220299 0.250000 0.206871 Se\n0.279701 0.750000 0.706871 Se\n0.779701 0.750000 0.793129 Se\n",
"nsites": 20,
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"elements": [
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"density": 8.817988698059938,
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"volume": 527.9956965644301,
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"formula_full": "Th8 Se12",
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"energy": -140.98331911999998,
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},
{
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