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{
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"results": [
{
"id": "mp-568690",
"created_at": "2022-09-04T14:42:22.353762Z",
"structure_string": "Cd1 Br2\n1.0\n6.953715 -2.038673 0.000000\n6.953715 2.038673 0.000000\n6.356022 0.000000 3.480133\nCd Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cd\n0.742852 0.742852 0.742852 Br\n0.257148 0.257148 0.257148 Br\n",
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{
"id": "mp-758910",
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"structure_string": "Li12 Fe6 Si12 O36\n1.0\n7.167754 0.000000 0.000000\n0.000000 9.988692 0.000000\n0.000000 0.000000 10.233405\nLi Fe Si O\n12 6 12 36\ndirect\n0.503531 0.511090 0.000000 Li\n0.256344 0.253462 0.000000 Li\n0.700535 0.546663 0.785950 Li\n0.244514 0.492552 0.768626 Li\n0.755486 0.992552 0.731374 Li\n0.299465 0.046663 0.714050 Li\n0.743656 0.753462 0.500000 Li\n0.496469 0.011090 0.500000 Li\n0.299465 0.046663 0.285950 Li\n0.755486 0.992552 0.268626 Li\n0.244514 0.492552 0.231374 Li\n0.700535 0.546663 0.214050 Li\n0.016775 0.982424 0.000000 Fe\n0.750273 0.757639 0.000000 Fe\n0.271368 0.746978 0.000000 Fe\n0.983225 0.482424 0.500000 Fe\n0.728632 0.246978 0.500000 Fe\n0.249727 0.257639 0.500000 Fe\n0.011535 0.467541 0.000000 Si\n0.489437 0.040980 0.000000 Si\n0.980411 0.242507 0.775489 Si\n0.533818 0.258983 0.777209 Si\n0.466182 0.758983 0.722791 Si\n0.019589 0.742507 0.724511 Si\n0.510563 0.540980 0.500000 Si\n0.988465 0.967541 0.500000 Si\n0.019589 0.742507 0.275489 Si\n0.466182 0.758983 0.277209 Si\n0.533818 0.258983 0.222791 Si\n0.980411 0.242507 0.224511 Si\n0.696504 0.976428 0.000000 O\n0.808060 0.536311 0.000000 O\n0.312854 0.938335 0.000000 O\n0.199978 0.558549 0.000000 O\n0.440073 0.146183 0.878042 O\n0.054073 0.364188 0.874929 O\n0.974051 0.796977 0.869988 O\n0.531817 0.709307 0.866943 O\n0.483621 0.409018 0.822717 O\n0.066453 0.100470 0.823275 O\n0.755497 0.222279 0.791412 O\n0.244503 0.722279 0.708588 O\n0.933547 0.600470 0.676725 O\n0.516379 0.909018 0.677283 O\n0.468183 0.209307 0.633057 O\n0.025949 0.296977 0.630012 O\n0.945927 0.864188 0.625071 O\n0.559927 0.646183 0.621958 O\n0.303496 0.476428 0.500000 O\n0.687146 0.438335 0.500000 O\n0.191940 0.036311 0.500000 O\n0.800022 0.058549 0.500000 O\n0.559927 0.646183 0.378042 O\n0.945927 0.864188 0.374929 O\n0.025949 0.296977 0.369988 O\n0.468183 0.209307 0.366943 O\n0.516379 0.909018 0.322717 O\n0.933547 0.600470 0.323275 O\n0.244503 0.722279 0.291412 O\n0.755497 0.222279 0.208588 O\n0.066453 0.100470 0.176725 O\n0.483621 0.409018 0.177283 O\n0.531817 0.709307 0.133057 O\n0.974051 0.796977 0.130012 O\n0.054073 0.364188 0.125071 O\n0.440073 0.146183 0.121958 O\n",
"nsites": 66,
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"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.017413394861681,
"density_atomic": 0.09008076373883579,
"volume": 732.6758484347303,
"volume_molar": 6.685268319282382,
"formula_full": "Li12 Fe6 Si12 O36",
"formula_reduced": "Li2Fe(SiO3)2",
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"updated_at": "2021-11-28T01:35:00.914000Z",
"spacegroup": 31
},
{
"id": "mp-1204053",
"created_at": "2022-09-04T14:47:25.960018Z",
"structure_string": "Sb4 H48 C24 N36 Cl24\n1.0\n8.482171 0.000000 0.000000\n0.000000 11.638307 0.000000\n0.000000 0.000000 20.209760\nSb H C N Cl\n4 48 24 36 24\ndirect\n0.444793 0.694377 0.091635 Sb\n0.055207 0.305623 0.591635 Sb\n0.944793 0.805623 0.908365 Sb\n0.555207 0.194377 0.408365 Sb\n0.803322 0.850262 0.305886 H\n0.696678 0.149738 0.805886 H\n0.303322 0.649738 0.694114 H\n0.196678 0.350262 0.194114 H\n0.418693 0.652134 0.352655 H\n0.081307 0.347866 0.852655 H\n0.918693 0.847866 0.647345 H\n0.581307 0.152134 0.147345 H\n0.313311 0.837965 0.298126 H\n0.186689 0.162035 0.798126 H\n0.813311 0.662035 0.701874 H\n0.686689 0.337965 0.201874 H\n0.554627 0.969831 0.266866 H\n0.945373 0.030169 0.766866 H\n0.054627 0.530169 0.733134 H\n0.445373 0.469831 0.233134 H\n0.044902 0.674604 0.314096 H\n0.455098 0.325396 0.814096 H\n0.544902 0.825396 0.685904 H\n0.955098 0.174604 0.185904 H\n0.212222 0.367143 0.387986 H\n0.287778 0.632857 0.887986 H\n0.712222 0.132857 0.612014 H\n0.787778 0.867143 0.112014 H\n0.907273 0.358389 0.388501 H\n0.592727 0.641611 0.888501 H\n0.407273 0.141611 0.611499 H\n0.092727 0.858389 0.111499 H\n0.793812 0.548474 0.339129 H\n0.706188 0.451526 0.839129 H\n0.293812 0.951526 0.660871 H\n0.206188 0.048474 0.160871 H\n0.317961 0.523695 0.539870 H\n0.182039 0.476305 0.039870 H\n0.817961 0.976305 0.460130 H\n0.682039 0.023695 0.960130 H\n0.678324 0.744007 0.495879 H\n0.821676 0.255993 0.995879 H\n0.178324 0.755993 0.504121 H\n0.321676 0.244007 0.004121 H\n0.803880 0.553903 0.538148 H\n0.696120 0.446097 0.038148 H\n0.303880 0.946097 0.461852 H\n0.196120 0.053903 0.961852 H\n0.578587 0.409439 0.568449 H\n0.921413 0.590561 0.068449 H\n0.078587 0.090561 0.431551 H\n0.421413 0.909439 0.931551 H\n0.491105 0.723059 0.335155 C\n0.008895 0.276941 0.835155 C\n0.991105 0.776941 0.664845 C\n0.508895 0.223059 0.164845 C\n0.556859 0.885830 0.290055 C\n0.943141 0.114170 0.790055 C\n0.056859 0.614170 0.709945 C\n0.443141 0.385830 0.209945 C\n0.133368 0.434195 0.370512 C\n0.366632 0.565805 0.870512 C\n0.633368 0.065805 0.629488 C\n0.866632 0.934195 0.129488 C\n0.916629 0.524535 0.345387 C\n0.583371 0.475465 0.845387 C\n0.416629 0.975465 0.654613 C\n0.083371 0.024535 0.154613 C\n0.613943 0.667996 0.511555 C\n0.886057 0.332004 0.011555 C\n0.113943 0.832004 0.488445 C\n0.386057 0.167996 0.988445 C\n0.566655 0.495759 0.548835 C\n0.933345 0.504241 0.048835 C\n0.066655 0.004241 0.451165 C\n0.433345 0.995759 0.951165 C\n0.683927 0.828768 0.309823 N\n0.816073 0.171232 0.809823 N\n0.183927 0.671232 0.690177 N\n0.316073 0.328768 0.190177 N\n0.645683 0.726610 0.338211 N\n0.854317 0.273390 0.838211 N\n0.145683 0.773390 0.661789 N\n0.354317 0.226610 0.161789 N\n0.432525 0.819759 0.305696 N\n0.067475 0.180241 0.805696 N\n0.932525 0.680241 0.694304 N\n0.567475 0.319759 0.194304 N\n0.041505 0.588702 0.331284 N\n0.458495 0.411298 0.831284 N\n0.541505 0.911298 0.668716 N\n0.958495 0.088702 0.168716 N\n0.178581 0.534065 0.346614 N\n0.321419 0.465935 0.846614 N\n0.678581 0.965935 0.653386 N\n0.821419 0.034065 0.153386 N\n0.972902 0.425752 0.370462 N\n0.527098 0.574248 0.870462 N\n0.472902 0.074248 0.629538 N\n0.027098 0.925752 0.129538 N\n0.433528 0.550602 0.535022 N\n0.066472 0.449398 0.035022 N\n0.933528 0.949398 0.464978 N\n0.566472 0.050602 0.964978 N\n0.459663 0.658519 0.511842 N\n0.040337 0.341481 0.011842 N\n0.959663 0.841481 0.488158 N\n0.540337 0.158519 0.988158 N\n0.683307 0.569173 0.533715 N\n0.816693 0.430827 0.033715 N\n0.183307 0.930827 0.466285 N\n0.316693 0.069173 0.966285 N\n0.240359 0.642354 0.174829 Cl\n0.259641 0.357646 0.674829 Cl\n0.740359 0.857646 0.825171 Cl\n0.759641 0.142354 0.325171 Cl\n0.181006 0.750501 0.009808 Cl\n0.318994 0.249499 0.509808 Cl\n0.681006 0.749499 0.990192 Cl\n0.818994 0.250501 0.490192 Cl\n0.664567 0.643196 0.169710 Cl\n0.835433 0.356804 0.669710 Cl\n0.164567 0.856804 0.830290 Cl\n0.335433 0.143196 0.330290 Cl\n0.444716 0.903923 0.129017 Cl\n0.055284 0.096077 0.629017 Cl\n0.944716 0.596077 0.870983 Cl\n0.555284 0.403923 0.370983 Cl\n0.444475 0.465920 0.042589 Cl\n0.055525 0.534080 0.542589 Cl\n0.944475 0.034080 0.957411 Cl\n0.555525 0.965920 0.457411 Cl\n0.054927 0.848840 0.301447 Cl\n0.445073 0.151160 0.801447 Cl\n0.554927 0.651160 0.698553 Cl\n0.945073 0.348840 0.198553 Cl\n",
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"C",
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],
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"formula_full": "Sb4 H48 C24 N36 Cl24",
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{
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"structure_string": "Sn4 P4 H20 N4 O16 F4\n1.0\n5.396958 0.000000 0.000000\n0.000000 6.757470 0.000000\n0.000000 0.000000 15.459963\nSn P H N O F\n4 4 20 4 16 4\ndirect\n0.250000 0.658094 0.303365 Sn\n0.250000 0.158094 0.196635 Sn\n0.750000 0.341906 0.696635 Sn\n0.750000 0.841906 0.803365 Sn\n0.750000 0.383035 0.336631 P\n0.750000 0.883035 0.163369 P\n0.250000 0.616965 0.663369 P\n0.250000 0.116965 0.836631 P\n0.750000 0.054503 0.329307 H\n0.750000 0.554503 0.170693 H\n0.250000 0.945497 0.670693 H\n0.250000 0.445497 0.829307 H\n0.250000 0.074347 0.462582 H\n0.250000 0.574347 0.037418 H\n0.750000 0.925653 0.537418 H\n0.750000 0.425653 0.962582 H\n0.250000 0.323165 0.451711 H\n0.250000 0.823165 0.048289 H\n0.750000 0.676835 0.548289 H\n0.750000 0.176835 0.951711 H\n0.093101 0.219533 0.533656 H\n0.406899 0.719533 0.966344 H\n0.593101 0.780467 0.466344 H\n0.906899 0.280467 0.033656 H\n0.906899 0.780467 0.466344 H\n0.593101 0.280467 0.033656 H\n0.406899 0.219533 0.533656 H\n0.093101 0.719533 0.966344 H\n0.250000 0.208512 0.495795 N\n0.250000 0.708512 0.004205 N\n0.750000 0.791488 0.504205 N\n0.750000 0.291488 0.995795 N\n0.750000 0.163513 0.374775 O\n0.750000 0.663513 0.125225 O\n0.250000 0.836487 0.625225 O\n0.250000 0.336487 0.874775 O\n0.983305 0.485481 0.375174 O\n0.516695 0.985481 0.124826 O\n0.483305 0.514519 0.624826 O\n0.016695 0.014519 0.875174 O\n0.016695 0.514519 0.624826 O\n0.483305 0.014519 0.875174 O\n0.516695 0.485481 0.375174 O\n0.983305 0.985481 0.124826 O\n0.750000 0.375485 0.237639 O\n0.750000 0.875485 0.262361 O\n0.250000 0.624515 0.762361 O\n0.250000 0.124515 0.737639 O\n0.250000 0.840235 0.414100 F\n0.250000 0.340235 0.085900 F\n0.750000 0.159765 0.585900 F\n0.750000 0.659765 0.914100 F\n",
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{
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"structure_string": "Pr1 Al1 O3\n1.0\n3.790218 0.000000 0.000000\n0.000000 3.790218 0.000000\n0.000000 0.000000 3.790218\nPr Al O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"updated_at": "2021-11-28T01:37:50.894000Z",
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},
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"formation_energy_per_atom": null,
"energy_uncorrected": -1480.12559575,
"band_gap": 2.8787000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002199,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.250000Z",
"spacegroup": 61
},
{
"id": "mp-1223720",
"created_at": "2022-09-04T14:44:18.274688Z",
"structure_string": "K2 Fe2 As6 H14 O26\n1.0\n4.749037 0.000000 -0.397347\n0.000000 8.735613 0.000000\n0.038441 0.000000 14.258954\nK Fe As H O\n2 2 6 14 26\ndirect\n0.127512 0.006450 0.512591 K\n0.627512 0.993550 0.012591 K\n0.250725 0.227147 0.749335 Fe\n0.750725 0.772853 0.249335 Fe\n0.749515 0.965221 0.748712 As\n0.249515 0.034779 0.248712 As\n0.707684 0.354690 0.601758 As\n0.296371 0.654462 0.396402 As\n0.796371 0.345538 0.896402 As\n0.207684 0.645310 0.101758 As\n0.484652 0.770364 0.805981 H\n0.514178 0.229358 0.192220 H\n0.014178 0.770642 0.692220 H\n0.984652 0.229636 0.305981 H\n0.408583 0.325735 0.469853 H\n0.606327 0.663053 0.526810 H\n0.106327 0.336947 0.026810 H\n0.908583 0.674265 0.969853 H\n0.349805 0.582664 0.710431 H\n0.649912 0.415711 0.289118 H\n0.149912 0.584289 0.789118 H\n0.849805 0.417336 0.210431 H\n0.023341 0.497156 0.484554 H\n0.523341 0.502844 0.984554 H\n0.478801 0.392464 0.686364 O\n0.528761 0.607077 0.316236 O\n0.028761 0.392923 0.816236 O\n0.978801 0.607536 0.186364 O\n0.534488 0.251801 0.505955 O\n0.461124 0.739160 0.498138 O\n0.961124 0.260840 0.998138 O\n0.034488 0.748199 0.005955 O\n0.249150 0.656603 0.749210 O\n0.749150 0.343397 0.249210 O\n0.974713 0.230255 0.634732 O\n0.026683 0.777001 0.366572 O\n0.526683 0.222999 0.866572 O\n0.474713 0.769745 0.134732 O\n0.473308 0.058346 0.690924 O\n0.516014 0.936638 0.308047 O\n0.016014 0.063362 0.808047 O\n0.973308 0.941654 0.190924 O\n0.823397 0.522815 0.557624 O\n0.166818 0.477916 0.432631 O\n0.666818 0.522084 0.932631 O\n0.323397 0.477185 0.057624 O\n0.634280 0.842160 0.835453 O\n0.374357 0.153245 0.161452 O\n0.874357 0.846755 0.661452 O\n0.134280 0.157840 0.335453 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"K",
"Fe",
"As",
"H",
"O"
],
"chemical_system": "As-Fe-H-K-O",
"density": 3.001581252396905,
"density_atomic": 0.08450559164846355,
"volume": 591.676823091139,
"volume_molar": 7.126322226168916,
"formula_full": "K2 Fe2 As6 H14 O26",
"formula_reduced": "KFeAs3H7O13",
"formula_anonymous": "ABC3D7E13",
"energy": -302.15824925000004,
"energy_per_atom": -6.043164985000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.78424925,
"band_gap": 2.8787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9989201,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:32.554000Z",
"spacegroup": 7
}
]
}