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{
"id": "mp-1105994",
"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",
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"volume": 527.9956965644301,
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"formula_full": "Th8 Se12",
"formula_reduced": "Th2Se3",
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"spacegroup": 62
},
{
"id": "mp-19326",
"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",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mn-O",
"density": 4.581472862341572,
"density_atomic": 0.09520799083981822,
"volume": 126.03984071241757,
"volume_molar": 6.325247184484644,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
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"energy": -97.84824705,
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"total_magnetization": 1.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.419000Z",
"spacegroup": 62
},
{
"id": "mp-1184633",
"created_at": "2022-09-04T14:39:08.632537Z",
"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",
"nsites": 4,
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"elements": [
"Hf",
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],
"chemical_system": "Hf-Sn",
"density": 12.311223469011015,
"density_atomic": 0.045333040254254796,
"volume": 88.23586456071793,
"volume_molar": 13.284219911623474,
"formula_full": "Hf3 Sn1",
"formula_reduced": "Hf3Sn",
"formula_anonymous": "AB3",
"energy": -34.84917223,
"energy_per_atom": -8.7122930575,
"energy_above_hull": null,
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"energy_uncorrected": -34.84917223,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.388000Z",
"spacegroup": 139
},
{
"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",
"nsites": 10,
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"elements": [
"K",
"Tl",
"Ni",
"F"
],
"chemical_system": "F-K-Ni-Tl",
"density": 4.4534665527713155,
"density_atomic": 0.058909597512265474,
"volume": 169.75162659900903,
"volume_molar": 10.222681896181925,
"formula_full": "K2 Tl1 Ni1 F6",
"formula_reduced": "K2TlNiF6",
"formula_anonymous": "ABC2D6",
"energy": -46.59264566,
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"updated_at": "2021-11-28T01:34:26.331000Z",
"spacegroup": 225
},
{
"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",
"nsites": 32,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.352512080833964,
"density_atomic": 0.0838872982663511,
"volume": 381.4641866089976,
"volume_molar": 7.178846958307158,
"formula_full": "Sr2 Al2 Si10 N14 O4",
"formula_reduced": "SrAlSi5N7O2",
"formula_anonymous": "ABC2D5E7",
"energy": -226.58781628,
"energy_per_atom": -7.08086925875,
"energy_above_hull": null,
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"band_gap": 1.6285999999999996,
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"updated_at": "2021-11-28T01:34:27.030000Z",
"spacegroup": 7
},
{
"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",
"nsites": 80,
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"elements": [
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],
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"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",
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"energy": -619.8928856,
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"updated_at": "2021-11-28T01:34:32.204000Z",
"spacegroup": 13
},
{
"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,
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"elements": [
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"H",
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],
"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,
"energy_per_atom": -4.970117238879311,
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"updated_at": "2021-11-28T01:34:33.634000Z",
"spacegroup": 14
},
{
"id": "mp-1221543",
"created_at": "2022-09-04T14:39:08.650610Z",
"structure_string": "Mn1 Zn1\n1.0\n1.320746 -2.287599 0.000000\n1.320746 2.287599 0.000000\n0.000000 0.000000 4.400949\nMn Zn\n1 1\ndirect\n0.666667 0.333333 0.500000 Mn\n0.333333 0.666667 0.000000 Zn\n",
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