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{
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{
"id": "mp-2128",
"created_at": "2022-09-04T14:48:22.559748Z",
"structure_string": "Sn8 Pd2\n1.0\n3.280824 -5.826428 0.000000\n3.280824 5.826428 0.000000\n0.000000 0.000000 6.529884\nSn Pd\n8 2\ndirect\n0.202836 0.456139 0.328929 Sn\n0.543861 0.797164 0.671071 Sn\n0.456139 0.202836 0.671071 Sn\n0.797164 0.543861 0.328929 Sn\n0.956139 0.702836 0.828929 Sn\n0.297164 0.043861 0.171071 Sn\n0.702836 0.956139 0.171071 Sn\n0.043861 0.297164 0.828929 Sn\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Sn",
"Pd"
],
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"density": 7.732657088109309,
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"volume": 249.64379691325883,
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"formula_full": "Sn8 Pd2",
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"formula_anonymous": "AB4",
"energy": -44.80478088,
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"updated_at": "2021-11-28T01:39:02.258000Z",
"spacegroup": 68
},
{
"id": "mp-630866",
"created_at": "2022-09-04T14:48:21.472095Z",
"structure_string": "Fe3 Pb4 Cl1 O8\n1.0\n3.976381 0.000000 0.000000\n0.000000 3.976381 0.000000\n0.000000 0.000000 15.593986\nFe Pb Cl O\n3 4 1 8\ndirect\n0.500000 0.500000 0.753463 Fe\n0.500000 0.500000 0.246537 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.612646 Pb\n0.000000 0.000000 0.119240 Pb\n0.000000 0.000000 0.387354 Pb\n0.000000 0.000000 0.880760 Pb\n0.500000 0.500000 0.000000 Cl\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.632245 O\n0.000000 0.500000 0.786675 O\n0.500000 0.500000 0.367755 O\n0.500000 0.000000 0.213325 O\n0.000000 0.500000 0.500000 O\n0.000000 0.500000 0.213325 O\n0.500000 0.000000 0.786675 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Fe",
"Pb",
"Cl",
"O"
],
"chemical_system": "Cl-Fe-O-Pb",
"density": 7.810750962803072,
"density_atomic": 0.06489135797871293,
"volume": 246.56596037408661,
"volume_molar": 9.280343249983323,
"formula_full": "Fe3 Pb4 Cl1 O8",
"formula_reduced": "Fe3Pb4ClO8",
"formula_anonymous": "AB3C4D8",
"energy": -106.29026674,
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"energy_uncorrected": -93.41226674,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:51.926000Z",
"spacegroup": 123
},
{
"id": "mp-1197866",
"created_at": "2022-09-04T14:48:19.217372Z",
"structure_string": "Cs4 U2 Si12 O30\n1.0\n3.702815 -8.296648 0.000000\n3.702815 8.296648 0.000000\n0.000000 0.000000 13.704096\nCs U Si O\n4 2 12 30\ndirect\n0.111200 0.888800 0.173185 Cs\n0.888800 0.111200 0.673185 Cs\n0.222140 0.777860 0.868060 Cs\n0.777860 0.222140 0.368060 Cs\n0.368811 0.631189 0.518231 U\n0.631189 0.368811 0.018231 U\n0.356746 0.643254 0.249528 Si\n0.643254 0.356746 0.749528 Si\n0.389637 0.019861 0.593340 Si\n0.980139 0.610363 0.593340 Si\n0.610363 0.980139 0.093340 Si\n0.019861 0.389637 0.093340 Si\n0.825821 0.740896 0.443063 Si\n0.259104 0.174179 0.443063 Si\n0.174179 0.259104 0.943063 Si\n0.740896 0.825821 0.943063 Si\n0.546805 0.453195 0.272228 Si\n0.453195 0.546805 0.772228 Si\n0.329714 0.670286 0.361945 O\n0.670286 0.329714 0.861945 O\n0.497290 0.858560 0.194359 O\n0.141440 0.502710 0.194359 O\n0.502710 0.141440 0.694359 O\n0.858560 0.497290 0.694359 O\n0.453911 0.546089 0.234302 O\n0.546089 0.453911 0.734302 O\n0.490537 0.941897 0.546858 O\n0.058103 0.509463 0.546858 O\n0.509463 0.058103 0.046858 O\n0.941897 0.490537 0.046858 O\n0.390256 0.157340 0.516223 O\n0.842660 0.609744 0.516223 O\n0.609744 0.842660 0.016223 O\n0.157340 0.390256 0.016223 O\n0.161097 0.838903 0.629648 O\n0.838903 0.161097 0.129648 O\n0.683773 0.772256 0.487296 O\n0.227744 0.316227 0.487296 O\n0.316227 0.227744 0.987296 O\n0.772256 0.683773 0.987296 O\n0.049388 0.950612 0.417451 O\n0.950612 0.049388 0.917451 O\n0.745033 0.619997 0.338523 O\n0.380003 0.254967 0.338523 O\n0.254967 0.380003 0.838523 O\n0.619997 0.745033 0.838523 O\n0.607547 0.392453 0.180878 O\n0.392453 0.607547 0.680878 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"U",
"Si",
"O"
],
"chemical_system": "Cs-O-Si-U",
"density": 3.5985087054950196,
"density_atomic": 0.05700673530380088,
"volume": 842.0057690411124,
"volume_molar": 10.563910962286727,
"formula_full": "Cs4 U2 Si12 O30",
"formula_reduced": "Cs2U(Si2O5)3",
"formula_anonymous": "AB2C6D15",
"energy": -394.36060493,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:10.941000Z",
"spacegroup": 36
},
{
"id": "mp-569431",
"created_at": "2022-09-04T14:48:17.866001Z",
"structure_string": "Tb3 P4 Pd7\n1.0\n2.010880 7.714627 0.000000\n-2.010880 7.714627 0.000000\n0.000000 5.481721 7.666233\nTb P Pd\n3 4 7\ndirect\n0.680602 0.680602 0.322333 Tb\n0.319398 0.319398 0.677667 Tb\n0.000000 0.000000 0.000000 Tb\n0.340586 0.340586 0.254182 P\n0.659414 0.659414 0.745818 P\n0.894034 0.894034 0.819960 P\n0.105966 0.105966 0.180040 P\n0.305280 0.305280 0.029546 Pd\n0.694720 0.694720 0.970454 Pd\n0.509795 0.509795 0.716791 Pd\n0.832371 0.832371 0.420696 Pd\n0.490205 0.490205 0.283209 Pd\n0.167629 0.167629 0.579304 Pd\n0.000000 0.000000 0.500000 Pd\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Tb",
"P",
"Pd"
],
"chemical_system": "P-Pd-Tb",
"density": 9.394108241013521,
"density_atomic": 0.05885927898779385,
"volume": 237.85544506760436,
"volume_molar": 10.231421219496866,
"formula_full": "Tb3 P4 Pd7",
"formula_reduced": "Tb3P4Pd7",
"formula_anonymous": "A3B4C7",
"energy": -85.81215071,
"energy_per_atom": -6.129439336428571,
"energy_above_hull": null,
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"energy_uncorrected": -85.81215071,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:57.148000Z",
"spacegroup": 12
},
{
"id": "mp-1197528",
"created_at": "2022-09-04T14:48:21.510204Z",
"structure_string": "Li16 Si8 H144 C48 N32\n1.0\n10.213995 6.650486 0.000000\n-10.213995 6.650486 0.000000\n0.094410 -6.650486 18.648654\nLi Si H C N\n16 8 144 48 32\ndirect\n0.497599 0.928302 0.265002 Li\n0.663300 0.732597 0.234998 Li\n0.502401 0.071698 0.734998 Li\n0.336700 0.267403 0.765002 Li\n0.889601 0.139601 0.250000 Li\n0.110399 0.860399 0.750000 Li\n0.422706 0.672706 0.250000 Li\n0.577294 0.327294 0.750000 Li\n0.684961 0.983490 0.355343 Li\n0.628147 0.829618 0.144657 Li\n0.315039 0.016510 0.644657 Li\n0.371853 0.170382 0.855343 Li\n0.628762 0.026090 0.192638 Li\n0.833452 0.936124 0.307362 Li\n0.371238 0.973910 0.807362 Li\n0.166548 0.063876 0.692638 Li\n0.787391 0.210811 0.341101 Si\n0.869710 0.946289 0.158899 Si\n0.212609 0.789189 0.658899 Si\n0.130290 0.053711 0.841101 Si\n0.383882 0.709876 0.126432 Si\n0.583443 0.757449 0.373568 Si\n0.616118 0.290124 0.873568 Si\n0.416557 0.242551 0.626433 Si\n0.998430 0.498105 0.344194 H\n0.153911 0.154236 0.155806 H\n0.001570 0.501895 0.655806 H\n0.846089 0.845764 0.844194 H\n0.041284 0.381470 0.361760 H\n0.019710 0.179525 0.138240 H\n0.958716 0.618530 0.638240 H\n0.980290 0.820475 0.861760 H\n0.040977 0.416491 0.277928 H\n0.138563 0.263049 0.222072 H\n0.959023 0.583509 0.722072 H\n0.861437 0.736951 0.777928 H\n0.788495 0.437696 0.271997 H\n0.165700 0.016498 0.228003 H\n0.211505 0.562304 0.728003 H\n0.834300 0.983502 0.771997 H\n0.837261 0.379335 0.199764 H\n0.179571 0.137498 0.300236 H\n0.162739 0.620665 0.800236 H\n0.820429 0.862502 0.699764 H\n0.695458 0.280943 0.215256 H\n0.065686 0.980202 0.284744 H\n0.304542 0.719057 0.784744 H\n0.934314 0.019798 0.715256 H\n0.838677 0.484945 0.488542 H\n0.996404 0.850135 0.011458 H\n0.161323 0.515055 0.511458 H\n0.003596 0.149865 0.988542 H\n0.892384 0.499388 0.412447 H\n0.086941 0.979937 0.087553 H\n0.107616 0.500612 0.587553 H\n0.913059 0.020063 0.912447 H\n0.729355 0.436772 0.403496 H\n0.033276 0.825859 0.096504 H\n0.270645 0.563228 0.596504 H\n0.966724 0.174141 0.903496 H\n0.804042 0.334584 0.530064 H\n0.804521 0.773978 0.969937 H\n0.195958 0.665416 0.469936 H\n0.195479 0.226022 0.030064 H\n0.677602 0.196464 0.468934 H\n0.727530 0.708667 0.031066 H\n0.322398 0.803536 0.531066 H\n0.272470 0.291333 0.968934 H\n0.830653 0.206882 0.493415 H\n0.713467 0.837239 0.006585 H\n0.169347 0.793118 0.506585 H\n0.286533 0.162761 0.993415 H\n0.961782 0.143373 0.456525 H\n0.686848 0.005257 0.043475 H\n0.038218 0.856627 0.543475 H\n0.313152 0.994743 0.956525 H\n0.029819 0.108362 0.389344 H\n0.719017 0.140475 0.110656 H\n0.970181 0.891638 0.610656 H\n0.280983 0.859525 0.889344 H\n0.038404 0.257838 0.415862 H\n0.841976 0.122541 0.084138 H\n0.961596 0.742162 0.584138 H\n0.158024 0.877459 0.915862 H\n0.444728 0.085442 0.268180 H\n0.817262 0.676548 0.231820 H\n0.555272 0.914558 0.731820 H\n0.182738 0.323452 0.768180 H\n0.538034 0.184323 0.355323 H\n0.828999 0.682711 0.144677 H\n0.461966 0.815677 0.644677 H\n0.171001 0.317289 0.855323 H\n0.556690 0.237788 0.278901 H\n0.958886 0.777789 0.221099 H\n0.443310 0.762212 0.721099 H\n0.041114 0.222211 0.778901 H\n0.455875 0.039518 0.138595 H\n0.900923 0.817280 0.361405 H\n0.544125 0.960482 0.861405 H\n0.099077 0.182720 0.638595 H\n0.398998 0.914004 0.059546 H\n0.854458 0.839452 0.440454 H\n0.601002 0.085996 0.940454 H\n0.145542 0.160548 0.559546 H\n0.306433 0.915081 0.118876 H\n0.796205 0.687556 0.381124 H\n0.693567 0.084919 0.881124 H\n0.203795 0.312444 0.618876 H\n0.526245 0.540280 0.082408 H\n0.457872 0.943838 0.417592 H\n0.473755 0.459720 0.917592 H\n0.542128 0.056162 0.582408 H\n0.536832 0.513782 0.167346 H\n0.346436 0.869485 0.332654 H\n0.463168 0.486218 0.832654 H\n0.653564 0.130515 0.667346 H\n0.389915 0.468694 0.108816 H\n0.359877 0.781099 0.391184 H\n0.610085 0.531306 0.891184 H\n0.640123 0.218901 0.608816 H\n0.105613 0.684102 0.133497 H\n0.550605 0.472115 0.366503 H\n0.894387 0.315898 0.866503 H\n0.449395 0.527885 0.633497 H\n0.139676 0.680359 0.224064 H\n0.456295 0.415612 0.275936 H\n0.860324 0.319641 0.775936 H\n0.543705 0.584388 0.724064 H\n0.238471 0.811051 0.199489 H\n0.611562 0.538982 0.300511 H\n0.761529 0.188949 0.800511 H\n0.388438 0.461018 0.699489 H\n0.096855 0.477678 0.103923 H\n0.373755 0.492932 0.396077 H\n0.903145 0.522322 0.896077 H\n0.626245 0.507068 0.603923 H\n0.235117 0.461024 0.127773 H\n0.333252 0.607345 0.372227 H\n0.764883 0.538976 0.872227 H\n0.666748 0.392655 0.627773 H\n0.155820 0.480829 0.193351 H\n0.287478 0.462469 0.306649 H\n0.844180 0.519171 0.806649 H\n0.712522 0.537531 0.693351 H\n0.339820 0.615881 0.930838 H\n0.685043 0.908982 0.569162 H\n0.660180 0.384119 0.069162 H\n0.314957 0.091018 0.430838 H\n0.445957 0.767245 0.989637 H\n0.777607 0.956320 0.510363 H\n0.554043 0.232755 0.010363 H\n0.222393 0.043680 0.489637 H\n0.464511 0.632766 0.999924 H\n0.632842 0.964587 0.500076 H\n0.535489 0.367234 0.000076 H\n0.367158 0.035413 0.499924 H\n0.161480 0.568442 0.941104 H\n0.627338 0.720376 0.558896 H\n0.838520 0.431558 0.058896 H\n0.372662 0.279624 0.441104 H\n0.116846 0.541305 0.018526 H\n0.522779 0.598319 0.481474 H\n0.883154 0.458695 0.981474 H\n0.477221 0.401681 0.518526 H\n0.160939 0.691626 0.004987 H\n0.686639 0.655951 0.495013 H\n0.839061 0.308374 0.995013 H\n0.313361 0.344049 0.504987 H\n0.991105 0.404930 0.319528 C\n0.085401 0.171576 0.180472 C\n0.008895 0.595070 0.680472 C\n0.914599 0.828424 0.819528 C\n0.792125 0.353313 0.241809 C\n0.111504 0.050316 0.258191 C\n0.207875 0.646687 0.758191 C\n0.888496 0.949684 0.741809 C\n0.817372 0.437837 0.431302 C\n0.006535 0.886070 0.068698 C\n0.182628 0.562163 0.568698 C\n0.993465 0.113930 0.931302 C\n0.778860 0.259873 0.480646 C\n0.779227 0.798214 0.019354 C\n0.221140 0.740127 0.519354 C\n0.220773 0.201786 0.980646 C\n0.974266 0.157067 0.404116 C\n0.752951 0.070150 0.095884 C\n0.025734 0.842933 0.595884 C\n0.247049 0.929850 0.904116 C\n0.541702 0.155758 0.299562 C\n0.856196 0.742140 0.200438 C\n0.458298 0.844242 0.700438 C\n0.143804 0.257860 0.799562 C\n0.403203 0.935859 0.117119 C\n0.818740 0.786084 0.382881 C\n0.596797 0.064141 0.882881 C\n0.181260 0.213916 0.617119 C\n0.486999 0.544864 0.128588 C\n0.416277 0.858411 0.371412 C\n0.513001 0.455136 0.871412 C\n0.583723 0.141589 0.628588 C\n0.182897 0.708668 0.181706 C\n0.526962 0.501191 0.318294 C\n0.817103 0.291332 0.818294 C\n0.473038 0.498809 0.681706 C\n0.184268 0.510721 0.147251 C\n0.363471 0.537017 0.352749 C\n0.815732 0.489279 0.852749 C\n0.636529 0.462983 0.647251 C\n0.394673 0.666971 0.987145 C\n0.679826 0.907528 0.512855 C\n0.605327 0.333029 0.012855 C\n0.320174 0.092472 0.487145 C\n0.183319 0.611310 0.999032 C\n0.612278 0.684286 0.500968 C\n0.816681 0.388690 0.000968 C\n0.387722 0.315714 0.499032 C\n0.861070 0.308388 0.288242 N\n0.020146 0.072828 0.211758 N\n0.138930 0.691612 0.711758 N\n0.979854 0.927172 0.788242 N\n0.634636 0.108972 0.293980 N\n0.814991 0.840656 0.206020 N\n0.365364 0.891028 0.706020 N\n0.185009 0.159344 0.793980 N\n0.855691 0.112949 0.348797 N\n0.764152 0.006893 0.151203 N\n0.144309 0.887051 0.651203 N\n0.235848 0.993107 0.848797 N\n0.813210 0.314828 0.423650 N\n0.891179 0.889561 0.076350 N\n0.186790 0.685172 0.576350 N\n0.108821 0.110439 0.923650 N\n0.458313 0.870633 0.156451 N\n0.714181 0.801862 0.343549 N\n0.541687 0.129367 0.843549 N\n0.285819 0.198138 0.656451 N\n0.497611 0.669151 0.159836 N\n0.509315 0.837775 0.340164 N\n0.502389 0.330849 0.840164 N\n0.490685 0.162225 0.659836 N\n0.260530 0.646911 0.167697 N\n0.479213 0.592832 0.332303 N\n0.739470 0.353089 0.832303 N\n0.520787 0.407168 0.667697 N\n0.312591 0.642870 0.033468 N\n0.609402 0.779123 0.466532 N\n0.687409 0.357130 0.966532 N\n0.390598 0.220877 0.533468 N\n",
"nsites": 248,
"nelements": 5,
"elements": [
"Li",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si",
"density": 0.9868143787610179,
"density_atomic": 0.0978870339784254,
"volume": 2533.532684774778,
"volume_molar": 6.152133245070331,
"formula_full": "Li16 Si8 H144 C48 N32",
"formula_reduced": "Li2SiH18(C3N2)2",
"formula_anonymous": "AB2C4D6E18",
"energy": -1340.87370304,
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"energy_uncorrected": -1329.32170304,
"band_gap": 2.7831,
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"total_magnetization": 0.1474314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:56.804000Z",
"spacegroup": 15
},
{
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