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{
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"results": [
{
"id": "mp-1204779",
"created_at": "2022-09-04T14:41:51.922783Z",
"structure_string": "Al8 Bi28 Ru4 Br8 Cl32\n1.0\n14.763753 0.000000 0.000000\n0.000000 11.901421 0.000000\n0.000000 9.767079 15.324785\nAl Bi Ru Br Cl\n8 28 4 8 32\ndirect\n0.188685 0.469580 0.583488 Al\n0.311315 0.469580 0.083488 Al\n0.811315 0.530420 0.416512 Al\n0.688685 0.530420 0.916512 Al\n0.532660 0.802736 0.194450 Al\n0.967340 0.802736 0.694450 Al\n0.467340 0.197264 0.805550 Al\n0.032660 0.197264 0.305550 Al\n0.133891 0.104973 0.910224 Bi\n0.366109 0.104973 0.410224 Bi\n0.866109 0.895027 0.089776 Bi\n0.633891 0.895027 0.589776 Bi\n0.005018 0.830293 0.964428 Bi\n0.494982 0.830293 0.464428 Bi\n0.994982 0.169707 0.035572 Bi\n0.505018 0.169707 0.535572 Bi\n0.959871 0.151781 0.747067 Bi\n0.540129 0.151781 0.247067 Bi\n0.040129 0.848219 0.252933 Bi\n0.459871 0.848219 0.752933 Bi\n0.788206 0.012209 0.856703 Bi\n0.711794 0.012209 0.356703 Bi\n0.211794 0.987791 0.143297 Bi\n0.288206 0.987791 0.643297 Bi\n0.777470 0.222842 0.906324 Bi\n0.722530 0.222842 0.406324 Bi\n0.222530 0.777158 0.093676 Bi\n0.277470 0.777158 0.593676 Bi\n0.944200 0.367673 0.792162 Bi\n0.555800 0.367673 0.292162 Bi\n0.055800 0.632327 0.207838 Bi\n0.444200 0.632327 0.707838 Bi\n0.775303 0.315688 0.705947 Bi\n0.724697 0.315688 0.205947 Bi\n0.224697 0.684312 0.294053 Bi\n0.275303 0.684312 0.794053 Bi\n0.943281 0.081624 0.924933 Ru\n0.556719 0.081624 0.424933 Ru\n0.056719 0.918376 0.075067 Ru\n0.443281 0.918376 0.575067 Ru\n0.163783 0.917990 0.849129 Br\n0.336217 0.917990 0.349129 Br\n0.836217 0.082010 0.150871 Br\n0.663783 0.082010 0.650871 Br\n0.837492 0.688266 0.053980 Br\n0.662508 0.688266 0.553980 Br\n0.162508 0.311734 0.946020 Br\n0.337492 0.311734 0.446020 Br\n0.166501 0.445287 0.709386 Cl\n0.333499 0.445287 0.209386 Cl\n0.833499 0.554713 0.290614 Cl\n0.666501 0.554713 0.790614 Cl\n0.329433 0.520366 0.548640 Cl\n0.170567 0.520366 0.048640 Cl\n0.670567 0.479634 0.451360 Cl\n0.829433 0.479634 0.951360 Cl\n0.110660 0.639104 0.486949 Cl\n0.389340 0.639104 0.986949 Cl\n0.889340 0.360896 0.513051 Cl\n0.610660 0.360896 0.013051 Cl\n0.145519 0.291296 0.592039 Cl\n0.354481 0.291296 0.092039 Cl\n0.854481 0.708704 0.407961 Cl\n0.645519 0.708704 0.907961 Cl\n0.598358 0.725933 0.125155 Cl\n0.901642 0.725933 0.625155 Cl\n0.401642 0.274067 0.874845 Cl\n0.098358 0.274067 0.374845 Cl\n0.634588 0.856917 0.256085 Cl\n0.865412 0.856917 0.756085 Cl\n0.365412 0.143083 0.743915 Cl\n0.134588 0.143083 0.243915 Cl\n0.450308 0.974122 0.110784 Cl\n0.049692 0.974122 0.610784 Cl\n0.549692 0.025878 0.889216 Cl\n0.950308 0.025878 0.389216 Cl\n0.449707 0.647443 0.297827 Cl\n0.050293 0.647443 0.797827 Cl\n0.550293 0.352557 0.702173 Cl\n0.949707 0.352557 0.202173 Cl\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Al",
"Bi",
"Ru",
"Br",
"Cl"
],
"chemical_system": "Al-Bi-Br-Cl-Ru",
"density": 5.08470997324526,
"density_atomic": 0.029709819123811043,
"volume": 2692.7124553203257,
"volume_molar": 20.26986679018027,
"formula_full": "Al8 Bi28 Ru4 Br8 Cl32",
"formula_reduced": "Al2Bi7Ru(BrCl4)2",
"formula_anonymous": "AB2C2D7E8",
"energy": -336.82754176000003,
"energy_per_atom": -4.210344272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -317.17954176,
"band_gap": 1.3157,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020448,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.311000Z",
"spacegroup": 14
},
{
"id": "mp-1190526",
"created_at": "2022-09-04T14:41:51.924620Z",
"structure_string": "Pu4 P4 O16\n1.0\n7.063327 0.000000 0.000000\n0.000000 6.466336 0.000000\n0.000000 4.842486 6.614201\nPu P O\n4 4 16\ndirect\n0.338737 0.184056 0.715734 Pu\n0.161263 0.184056 0.215734 Pu\n0.661263 0.815944 0.284266 Pu\n0.838737 0.815944 0.784266 Pu\n0.335298 0.689357 0.698473 P\n0.164702 0.689357 0.198473 P\n0.664702 0.310643 0.301527 P\n0.835298 0.310643 0.801527 P\n0.992169 0.192464 0.746538 O\n0.507831 0.192464 0.246538 O\n0.007831 0.807536 0.253462 O\n0.492169 0.807536 0.753462 O\n0.394044 0.663127 0.528784 O\n0.105956 0.663127 0.028784 O\n0.605956 0.336873 0.471216 O\n0.894044 0.336873 0.971216 O\n0.285443 0.409684 0.876321 O\n0.214557 0.409684 0.376321 O\n0.714557 0.590316 0.123679 O\n0.785443 0.590316 0.623679 O\n0.164956 0.880023 0.621729 O\n0.335044 0.880023 0.121729 O\n0.835044 0.119977 0.378271 O\n0.664956 0.119977 0.878271 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Pu",
"P",
"O"
],
"chemical_system": "O-P-Pu",
"density": 7.452931481227218,
"density_atomic": 0.07944494580063563,
"volume": 302.09599563737106,
"volume_molar": 7.580269203169143,
"formula_full": "Pu4 P4 O16",
"formula_reduced": "PuPO4",
"formula_anonymous": "ABC4",
"energy": -234.39194937,
"energy_per_atom": -9.766331223749999,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -223.39994937,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 20.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:41.347000Z",
"spacegroup": 14
},
{
"id": "mp-18756",
"created_at": "2022-09-04T14:41:50.601394Z",
"structure_string": "Ba1 Tm2 Ni1 O5\n1.0\n3.614040 0.000000 -1.074482\n-0.741788 5.116193 -2.495020\n-0.003359 -0.000208 6.603888\nBa Tm Ni O\n1 2 1 5\ndirect\n0.499999 0.500000 0.000000 Ba\n0.296494 0.796494 0.592988 Tm\n0.703505 0.203506 0.407013 Tm\n0.000000 0.000000 0.000000 Ni\n0.500001 0.000000 0.000001 O\n0.151852 0.912393 0.303702 O\n0.848150 0.087607 0.696299 O\n0.848149 0.608693 0.696299 O\n0.151850 0.391308 0.303700 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Tm",
"Ni",
"O"
],
"chemical_system": "Ba-Ni-O-Tm",
"density": 8.349684538750305,
"density_atomic": 0.0737183961183434,
"volume": 122.08621557028862,
"volume_molar": 8.169115277999795,
"formula_full": "Ba1 Tm2 Ni1 O5",
"formula_reduced": "BaTm2NiO5",
"formula_anonymous": "ABC2D5",
"energy": -69.83289836,
"energy_per_atom": -7.759210928888889,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -63.85689836,
"band_gap": 2.1841,
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"is_magnetic": true,
"total_magnetization": 1.9992327,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.627000Z",
"spacegroup": 71
},
{
"id": "mp-6390",
"created_at": "2022-09-04T14:41:53.475930Z",
"structure_string": "Rb12 Ti12 P20 O80\n1.0\n6.376701 0.000000 0.000000\n0.000000 15.038295 0.000000\n0.000000 0.000000 18.623521\nRb Ti P O\n12 12 20 80\ndirect\n0.365775 0.223924 0.350929 Rb\n0.634225 0.723924 0.649071 Rb\n0.634225 0.223924 0.850929 Rb\n0.365775 0.723924 0.149071 Rb\n0.342885 0.445275 0.175639 Rb\n0.657115 0.945275 0.824361 Rb\n0.657115 0.445275 0.675639 Rb\n0.342885 0.945275 0.324361 Rb\n0.367055 0.169097 0.152590 Rb\n0.632945 0.669097 0.847410 Rb\n0.632945 0.169097 0.652590 Rb\n0.367055 0.669097 0.347410 Rb\n0.755102 0.332621 0.050803 Ti\n0.244898 0.832621 0.949197 Ti\n0.244898 0.332621 0.550803 Ti\n0.755102 0.832621 0.449197 Ti\n0.748398 0.943240 0.146758 Ti\n0.251602 0.443240 0.853242 Ti\n0.251602 0.943240 0.646758 Ti\n0.748398 0.443240 0.353242 Ti\n0.244899 0.069617 0.954792 Ti\n0.755101 0.569617 0.045208 Ti\n0.755101 0.069617 0.454792 Ti\n0.244899 0.569617 0.545208 Ti\n0.857463 0.096237 0.276883 P\n0.142537 0.596237 0.723117 P\n0.142537 0.096237 0.776883 P\n0.857463 0.596237 0.223117 P\n0.253915 0.301770 0.000750 P\n0.746085 0.801770 0.999250 P\n0.746085 0.301770 0.500750 P\n0.253915 0.801770 0.499250 P\n0.246773 0.946084 0.101247 P\n0.753227 0.446084 0.898753 P\n0.753227 0.946084 0.601247 P\n0.246773 0.446084 0.398753 P\n0.745900 0.099404 0.009184 P\n0.254100 0.599404 0.990816 P\n0.254100 0.099404 0.509184 P\n0.745900 0.599404 0.490816 P\n0.855853 0.287625 0.226518 P\n0.144147 0.787625 0.773482 P\n0.144147 0.287625 0.726518 P\n0.855853 0.787625 0.273482 P\n0.740079 0.859160 0.068329 O\n0.259921 0.359160 0.931671 O\n0.259921 0.859160 0.568329 O\n0.740079 0.359160 0.431671 O\n0.442695 0.326153 0.049607 O\n0.557305 0.826153 0.950393 O\n0.557305 0.326153 0.549607 O\n0.442695 0.826153 0.450393 O\n0.941975 0.076534 0.963589 O\n0.058025 0.576534 0.036411 O\n0.058025 0.076534 0.463589 O\n0.941975 0.576534 0.536411 O\n0.741538 0.198531 0.028321 O\n0.258462 0.698531 0.971679 O\n0.258462 0.198531 0.528321 O\n0.741538 0.698531 0.471679 O\n0.741747 0.839696 0.213506 O\n0.258253 0.339696 0.786494 O\n0.258253 0.839696 0.713506 O\n0.741747 0.339696 0.286494 O\n0.744980 0.023155 0.232833 O\n0.255020 0.523155 0.767167 O\n0.255020 0.023155 0.732833 O\n0.744980 0.523155 0.267167 O\n0.771734 0.185785 0.236972 O\n0.228266 0.685785 0.763028 O\n0.228266 0.185785 0.736972 O\n0.771734 0.685785 0.263028 O\n0.751500 0.452351 0.069472 O\n0.248500 0.952351 0.930528 O\n0.258468 0.202923 0.981627 O\n0.248500 0.452351 0.569472 O\n0.248674 0.102960 0.851565 O\n0.751326 0.602960 0.148435 O\n0.751326 0.102960 0.351565 O\n0.248674 0.602960 0.648435 O\n0.746675 0.309737 0.154684 O\n0.253325 0.809737 0.845316 O\n0.253325 0.309737 0.654684 O\n0.746675 0.809737 0.345316 O\n0.092537 0.093596 0.277576 O\n0.907463 0.593596 0.722424 O\n0.907463 0.093596 0.777576 O\n0.092537 0.593596 0.222424 O\n0.090638 0.792076 0.272930 O\n0.909362 0.292076 0.727070 O\n0.909362 0.792076 0.772930 O\n0.090638 0.292076 0.227070 O\n0.557664 0.575324 0.540326 O\n0.442336 0.075324 0.459674 O\n0.442336 0.575324 0.040326 O\n0.557664 0.075324 0.959674 O\n0.738777 0.543917 0.420311 O\n0.261223 0.043917 0.579689 O\n0.261223 0.543917 0.920311 O\n0.738777 0.043917 0.079689 O\n0.048054 0.444466 0.351000 O\n0.951946 0.944466 0.649000 O\n0.951946 0.444466 0.851000 O\n0.048054 0.944466 0.149000 O\n0.435689 0.443829 0.346479 O\n0.564311 0.943829 0.653521 O\n0.564311 0.443829 0.846479 O\n0.435689 0.943829 0.153521 O\n0.750198 0.862024 0.553669 O\n0.249802 0.362024 0.446331 O\n0.249802 0.862024 0.053669 O\n0.750198 0.362024 0.946331 O\n0.250626 0.533395 0.441944 O\n0.749374 0.033395 0.558056 O\n0.749374 0.533395 0.941944 O\n0.250626 0.033395 0.058056 O\n0.058063 0.824813 0.453666 O\n0.941937 0.324813 0.546334 O\n0.941937 0.824813 0.953666 O\n0.058063 0.324813 0.046334 O\n0.258468 0.702923 0.518373 O\n0.741532 0.202923 0.481627 O\n0.741532 0.702923 0.018373 O\n0.751500 0.952351 0.430528 O\n",
"nsites": 124,
"nelements": 4,
"elements": [
"Rb",
"Ti",
"P",
"O"
],
"chemical_system": "O-P-Rb-Ti",
"density": 3.2538071056411413,
"density_atomic": 0.06943288941656839,
"volume": 1785.8971597170857,
"volume_molar": 8.673325869919752,
"formula_full": "Rb12 Ti12 P20 O80",
"formula_reduced": "Rb3Ti3(PO4)5",
"formula_anonymous": "A3B3C5D20",
"energy": -980.34983834,
"energy_per_atom": -7.906047083387097,
"energy_above_hull": null,
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"energy_uncorrected": -925.38983834,
"band_gap": 2.4621,
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"total_magnetization": 0.3237917,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.469000Z",
"spacegroup": 29
},
{
"id": "mp-1201140",
"created_at": "2022-09-04T14:41:49.890693Z",
"structure_string": "Tb22 Sn20\n1.0\n-5.850779 5.850779 8.597772\n5.850779 -5.850779 8.597772\n5.850779 5.850779 -8.597772\nTb Sn\n22 20\ndirect\n0.811135 0.063014 0.251879 Tb\n0.811135 0.559256 0.748121 Tb\n0.063014 0.811135 0.251879 Tb\n0.559256 0.811135 0.748121 Tb\n0.188865 0.936986 0.748121 Tb\n0.188865 0.440744 0.251879 Tb\n0.936986 0.188865 0.748121 Tb\n0.440744 0.188865 0.251879 Tb\n0.174425 0.174425 0.348851 Tb\n0.825575 0.825575 0.651149 Tb\n0.174425 0.825575 0.000000 Tb\n0.825575 0.174425 0.000000 Tb\n0.663089 0.663089 0.000000 Tb\n0.336911 0.336911 0.000000 Tb\n0.602099 0.931247 0.329147 Tb\n0.602099 0.272952 0.670853 Tb\n0.931247 0.602099 0.329147 Tb\n0.272952 0.602099 0.670853 Tb\n0.397901 0.068753 0.670853 Tb\n0.397901 0.727048 0.329147 Tb\n0.068753 0.397901 0.670853 Tb\n0.727048 0.397901 0.329147 Tb\n0.356640 0.000000 0.356640 Sn\n0.643360 0.000000 0.643360 Sn\n0.000000 0.643360 0.643360 Sn\n0.000000 0.356640 0.356640 Sn\n0.888316 0.888316 0.000000 Sn\n0.111684 0.111684 0.000000 Sn\n0.370573 0.370573 0.741145 Sn\n0.629427 0.629427 0.258855 Sn\n0.370573 0.629427 0.000000 Sn\n0.629427 0.370573 0.000000 Sn\n0.750000 0.250000 0.500000 Sn\n0.250000 0.750000 0.500000 Sn\n0.883024 0.883024 0.414038 Sn\n0.468986 0.468986 0.585962 Sn\n0.883024 0.468986 0.000000 Sn\n0.468986 0.883024 0.000000 Sn\n0.116976 0.116976 0.585962 Sn\n0.531014 0.531014 0.414038 Sn\n0.116976 0.531014 0.000000 Sn\n0.531014 0.116976 0.000000 Sn\n",
"nsites": 42,
"nelements": 2,
"elements": [
"Tb",
"Sn"
],
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"density": 8.280473185769727,
"density_atomic": 0.03567598618878121,
"volume": 1177.262480643281,
"volume_molar": 16.880096118810982,
"formula_full": "Tb22 Sn20",
"formula_reduced": "Tb11Sn10",
"formula_anonymous": "A10B11",
"energy": -213.48087095,
"energy_per_atom": -5.082877879761905,
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"updated_at": "2021-11-28T01:35:24.945000Z",
"spacegroup": 139
},
{
"id": "mp-780696",
"created_at": "2022-09-04T14:41:46.441812Z",
"structure_string": "Ca2 Mn2 As4 H12 O20\n1.0\n7.051194 0.000000 0.000000\n1.135584 7.661327 0.000000\n1.178263 0.641441 8.471955\nCa Mn As H O\n2 2 4 12 20\ndirect\n0.871808 0.101517 0.829753 Ca\n0.128192 0.898483 0.170247 Ca\n0.661787 0.849535 0.578076 Mn\n0.338213 0.150465 0.421924 Mn\n0.364165 0.136977 0.815167 As\n0.165123 0.771314 0.572337 As\n0.834877 0.228686 0.427663 As\n0.635835 0.863023 0.184833 As\n0.577926 0.767040 0.955179 H\n0.750301 0.460186 0.918290 H\n0.124373 0.608684 0.947833 H\n0.501692 0.576536 0.726453 H\n0.715191 0.489005 0.662256 H\n0.234725 0.472343 0.678975 H\n0.765275 0.527657 0.321025 H\n0.284809 0.510995 0.337744 H\n0.498308 0.423464 0.273547 H\n0.875627 0.391316 0.052167 H\n0.249699 0.539814 0.081710 H\n0.422074 0.232960 0.044821 H\n0.860639 0.373592 0.943444 O\n0.418716 0.293337 0.938338 O\n0.576723 0.995444 0.793045 O\n0.177647 0.038278 0.913846 O\n0.944458 0.873631 0.648701 O\n0.638719 0.595689 0.712002 O\n0.230692 0.595539 0.713413 O\n0.839088 0.305342 0.606273 O\n0.302516 0.263906 0.650928 O\n0.340767 0.903466 0.570505 O\n0.659233 0.096534 0.429495 O\n0.697484 0.736094 0.349072 O\n0.160912 0.694658 0.393727 O\n0.769308 0.404461 0.286587 O\n0.361281 0.404311 0.287998 O\n0.055542 0.126369 0.351299 O\n0.822353 0.961722 0.086154 O\n0.423277 0.004556 0.206955 O\n0.581284 0.706663 0.061662 O\n0.139361 0.626408 0.056556 O\n",
"nsites": 40,
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"elements": [
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"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-Ca-H-Mn-O",
"density": 2.9817131909525143,
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