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{
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"structure_string": "Li2 Mg1 Cu2 Si4 O12\n1.0\n5.234538 0.029784 -0.003597\n0.741723 5.701410 0.025720\n1.293021 0.601136 7.367845\nLi Mg Cu Si O\n2 1 2 4 12\ndirect\n0.918230 0.756796 0.413585 Li\n0.081769 0.243204 0.586416 Li\n0.000000 0.000000 0.000000 Mg\n0.494240 0.835232 0.183604 Cu\n0.505759 0.164768 0.816396 Cu\n0.304037 0.774445 0.626587 Si\n0.784539 0.585960 0.815878 Si\n0.215460 0.414040 0.184123 Si\n0.695963 0.225555 0.373414 Si\n0.401406 0.355704 0.348542 O\n0.761480 0.319671 0.907958 O\n0.914105 0.420059 0.306862 O\n0.085894 0.579941 0.693138 O\n0.238520 0.680329 0.092042 O\n0.770930 -0.000316 0.249971 O\n0.269600 0.859616 0.418872 O\n0.737172 0.797301 0.949363 O\n0.730400 0.140384 0.581128 O\n0.229070 0.000316 0.750029 O\n0.598594 0.644296 0.651458 O\n0.262827 0.202699 0.050637 O\n",
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{
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"structure_string": "Na4 Al2 H8 Cl2 O8\n1.0\n7.572714 0.000000 0.000000\n0.000000 7.572714 -0.000000\n0.000000 -0.000000 4.984620\nNa Al H Cl O\n4 2 8 2 8\ndirect\n0.250000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.705710 0.105510 H\n0.000000 0.294290 0.105510 H\n0.500000 0.794290 0.894490 H\n0.500000 0.205710 0.894490 H\n0.705710 0.000000 0.894490 H\n0.794290 0.500000 0.105510 H\n0.205710 0.500000 0.105510 H\n0.294290 0.000000 0.894490 H\n0.000000 0.500000 0.768779 Cl\n0.500000 0.000000 0.231221 Cl\n0.000000 0.187239 0.216831 O\n0.312760 0.500000 0.216831 O\n0.687239 0.500000 0.216831 O\n0.812760 0.000000 0.783169 O\n0.187239 0.000000 0.783169 O\n0.500000 0.687239 0.783169 O\n0.500000 0.312760 0.783169 O\n0.000000 0.812760 0.216831 O\n",
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{
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"created_at": "2022-09-04T14:37:33.258678Z",
"updated_at": "2022-09-04T14:37:33.258703Z",
"structure_string": "Sr2 Sm1 Ta1 Cu2 O8\n1.0\n3.934879 -0.000000 0.000000\n-0.000000 3.934879 -0.000000\n-0.000000 -0.000000 11.653601\nSr Sm Ta Cu O\n2 1 1 2 8\ndirect\n0.500000 0.500000 0.799512 Sr\n0.500000 0.500000 0.200488 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.640322 Cu\n0.000000 0.000000 0.359678 Cu\n0.500000 0.000000 0.628689 O\n0.000000 0.500000 0.628689 O\n0.500000 0.000000 0.371311 O\n0.000000 0.500000 0.371311 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.169713 O\n0.000000 0.000000 0.830287 O\n",
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{
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"created_at": "2022-09-04T14:37:15.075692Z",
"updated_at": "2022-09-04T14:37:15.075731Z",
"structure_string": "Sr4 Mg1 Co2 S2 O6\n1.0\n3.809871 0.000000 0.000000\n0.000000 3.809914 0.000000\n0.000000 0.000000 16.306835\nSr Mg Co S O\n4 1 2 2 6\ndirect\n0.000000 0.500000 0.192460 Sr\n0.500000 0.000000 0.807540 Sr\n0.000000 0.500000 0.416120 Sr\n0.500000 0.000000 0.583876 Sr\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.310154 Co\n0.000000 0.500000 0.689849 Co\n0.500000 0.000000 0.096766 S\n0.000000 0.500000 0.903237 S\n0.000000 0.000000 0.295419 O\n0.500000 0.500000 0.294404 O\n0.500000 0.500000 0.705582 O\n0.000000 0.000000 0.704591 O\n0.500000 0.000000 0.432335 O\n0.000000 0.500000 0.567667 O\n",
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{
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"created_at": "2022-09-04T14:37:12.297150Z",
"updated_at": "2022-09-04T14:37:12.297174Z",
"structure_string": "Te2 Mo1 W2 Se2 S2\n1.0\n3.358417 0.000000 0.000000\n-1.679209 2.909064 -0.002891\n0.000000 -0.026347 26.108207\nTe Mo W Se S\n2 1 2 2 2\ndirect\n0.665500 0.330999 0.525385 Te\n0.667315 0.334630 0.671546 Te\n0.666097 0.332195 0.341501 Mo\n0.333875 0.667751 0.100922 W\n0.333271 0.666543 0.598583 W\n0.666777 0.333553 0.036967 Se\n0.667584 0.335164 0.164937 Se\n0.333671 0.667343 0.399455 S\n0.332506 0.665016 0.283547 S\n",
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{
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"created_at": "2022-09-04T14:37:31.567832Z",
"updated_at": "2022-09-04T14:37:31.567855Z",
"structure_string": "Na12 Mg4 C8 S2 O32\n1.0\n8.522503 -0.000000 4.920470\n2.840835 8.035093 4.920470\n-0.000000 -0.000000 9.840938\nNa Mg C S O\n12 4 8 2 32\ndirect\n0.907484 0.342515 0.342516 Na\n0.092515 0.657484 0.092516 Na\n0.092515 0.092515 0.657485 Na\n0.657484 0.657484 0.092516 Na\n0.657484 0.092515 0.657485 Na\n0.092515 0.657484 0.657485 Na\n0.342515 0.907484 0.907485 Na\n0.907484 0.342515 0.907485 Na\n0.657484 0.092515 0.092516 Na\n0.342515 0.907484 0.342516 Na\n0.342515 0.342515 0.907485 Na\n0.907484 0.907484 0.342516 Na\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.718052 0.345843 0.718053 C\n0.345842 0.718052 0.718053 C\n0.718052 0.718052 0.718053 C\n0.281947 0.654157 0.281948 C\n0.281947 0.281947 0.654158 C\n0.654157 0.281947 0.281948 C\n0.281947 0.281947 0.281948 C\n0.718052 0.718052 0.345843 C\n0.874999 0.875000 0.875001 S\n0.125000 0.125000 0.125000 S\n0.309386 0.396917 0.138115 O\n0.936912 0.936912 0.689263 O\n0.063087 0.310737 0.063088 O\n0.063087 0.063087 0.310738 O\n0.936912 0.936912 0.936913 O\n0.689262 0.936912 0.936913 O\n0.936912 0.689262 0.936913 O\n0.310737 0.063087 0.063088 O\n0.063087 0.063087 0.063088 O\n0.603082 0.690613 0.344420 O\n0.344419 0.861885 0.603083 O\n0.861885 0.344419 0.690614 O\n0.690613 0.344419 0.603083 O\n0.690613 0.861885 0.344420 O\n0.861885 0.603082 0.344420 O\n0.344419 0.603082 0.690614 O\n0.603082 0.344419 0.861885 O\n0.861884 0.690613 0.603083 O\n0.690613 0.603082 0.861886 O\n0.396917 0.309386 0.655581 O\n0.655581 0.138115 0.396918 O\n0.138115 0.655581 0.309387 O\n0.309386 0.655581 0.396918 O\n0.309386 0.138115 0.655581 O\n0.138115 0.396917 0.655581 O\n0.655581 0.396917 0.309387 O\n0.396917 0.655581 0.138115 O\n0.655581 0.309386 0.138115 O\n0.344419 0.690613 0.861886 O\n0.138115 0.309386 0.396918 O\n0.603082 0.861885 0.690614 O\n0.396917 0.138115 0.309387 O\n",
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{
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"created_at": "2022-09-04T14:37:31.134812Z",
"updated_at": "2022-09-04T14:37:31.134841Z",
"structure_string": "Ba1 Na2 Mg1 P2 O8\n1.0\n2.663495 -4.613308 -0.000000\n2.663495 4.613308 -0.000000\n-0.000000 0.000000 7.009164\nBa Na Mg P O\n1 2 1 2 8\ndirect\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666666 0.819014 Na\n0.666666 0.333332 0.180986 Na\n0.000000 0.000000 0.000000 Mg\n0.666666 0.333332 0.744202 P\n0.333332 0.666666 0.255798 P\n0.874764 0.231385 0.822295 O\n0.356620 0.125234 0.822295 O\n0.768612 0.643378 0.822295 O\n0.666666 0.333332 0.524884 O\n0.333332 0.666666 0.475116 O\n0.231386 0.356620 0.177704 O\n0.643378 0.874764 0.177704 O\n0.125234 0.768613 0.177704 O\n",
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"created_at": "2022-09-04T14:37:18.794368Z",
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"structure_string": "Co1 Hg1 C4 Se4 N4\n1.0\n4.414185 0.000000 1.278485\n2.207092 7.977300 0.639244\n-0.012173 -0.000002 8.301630\nCo Hg C Se N\n1 1 4 4 4\ndirect\n0.250000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Hg\n0.957676 0.208367 0.637748 C\n0.404578 0.637748 0.791633 C\n0.833960 0.362252 0.208367 C\n0.803790 0.791633 0.362252 C\n0.799831 0.032534 0.714379 Se\n0.485792 0.714379 0.967466 Se\n0.167637 0.285621 0.032533 Se\n0.546743 0.967467 0.285621 Se\n0.062452 0.321965 0.586163 N\n0.351386 0.586163 0.678035 N\n-0.029420 0.678035 0.413837 N\n0.615584 0.413837 0.321965 N\n",
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"structure_string": "Na4 Sc2 P2 C2 O14\n1.0\n0.000000 5.217135 -0.005083\n6.706583 0.000000 0.000000\n0.000000 -0.056001 -9.056677\nNa Sc P C O\n4 2 2 2 14\ndirect\n0.236555 0.495722 0.220744 Na\n0.236555 0.004278 0.220744 Na\n0.763444 0.504278 0.779256 Na\n0.763444 0.995721 0.779256 Na\n0.787026 0.750000 0.360675 Sc\n0.212973 0.250000 0.639325 Sc\n0.707314 0.250000 0.423433 P\n0.292685 0.750000 0.576567 P\n0.723752 0.750000 0.077473 C\n0.276248 0.250000 0.922527 C\n0.464151 0.250000 0.824668 O\n0.202607 0.938600 0.658091 O\n0.202607 0.561400 0.658091 O\n0.820902 0.250000 0.583186 O\n0.591860 0.750000 0.564193 O\n0.408139 0.250000 0.435807 O\n0.952424 0.750000 0.138094 O\n0.797393 0.438600 0.341909 O\n0.797393 0.061400 0.341909 O\n0.535848 0.750000 0.175332 O\n0.047575 0.250000 0.861906 O\n0.316742 0.250000 0.059251 O\n0.179098 0.750000 0.416814 O\n0.683257 0.750000 0.940749 O\n",
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{
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"created_at": "2022-09-04T14:37:11.994442Z",
"updated_at": "2022-09-04T14:37:11.994461Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.196092 -0.025117 0.058785\n-0.141980 5.966928 0.187177\n0.012278 -1.632817 7.668217\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.406577 0.701593 0.018155 Li\n0.593423 0.298406 0.981846 Li\n0.914133 0.211961 0.519237 Li\n0.085866 0.788039 0.480765 Li\n0.083812 0.079228 0.831565 Mn\n0.916188 0.920772 0.168436 Mn\n0.564929 0.561893 0.353818 Fe\n0.435071 0.438107 0.646183 Fe\n0.418361 0.068907 0.335318 B\n0.581639 0.931093 0.664684 B\n0.927053 0.584600 0.829138 B\n0.072947 0.415400 0.170864 B\n0.066935 0.755808 0.936561 O\n0.662660 0.564067 0.849436 O\n0.427825 0.761027 0.564259 O\n0.941894 0.571989 0.291956 O\n0.337340 0.435933 0.150565 O\n0.933065 0.244192 0.063441 O\n0.464856 0.094269 0.785166 O\n0.058106 0.428011 0.708045 O\n0.572175 0.238973 0.435743 O\n0.157177 0.062576 0.363306 O\n0.535144 0.905730 0.214835 O\n0.842822 0.937423 0.636696 O\n",
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{
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"created_at": "2022-09-04T14:37:32.173520Z",
"updated_at": "2022-09-04T14:37:32.173539Z",
"structure_string": "Be6 Cd8 Si6 Te2 O24\n1.0\n8.659008 -0.000000 -0.000000\n0.000000 8.659008 0.000000\n-0.000000 -0.000000 8.659008\nBe Cd Si Te O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.684066 0.684066 0.684066 Cd\n0.815934 0.184066 0.815934 Cd\n0.184066 0.815934 0.815934 Cd\n0.815934 0.815934 0.184066 Cd\n0.315934 0.315934 0.684066 Cd\n0.315934 0.684066 0.315934 Cd\n0.184066 0.184066 0.184066 Cd\n0.684066 0.315934 0.315934 Cd\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.354126 0.645744 0.063707 O\n0.354256 0.063707 0.645874 O\n0.063707 0.354126 0.645744 O\n0.063707 0.645874 0.354256 O\n0.645744 0.936294 0.645874 O\n0.936294 0.645874 0.645744 O\n0.645744 0.063707 0.354126 O\n0.354256 0.936294 0.354126 O\n0.936294 0.354126 0.354256 O\n0.145744 0.854126 0.563707 O\n0.854256 0.145874 0.563707 O\n0.854126 0.436294 0.854256 O\n0.563707 0.145744 0.854126 O\n0.145874 0.563707 0.854256 O\n0.145874 0.436294 0.145744 O\n0.354126 0.354256 0.936294 O\n0.145744 0.145874 0.436294 O\n0.854256 0.854126 0.436294 O\n0.563707 0.854256 0.145874 O\n0.436294 0.854256 0.854126 O\n0.854126 0.563707 0.145744 O\n0.645874 0.354256 0.063707 O\n0.436294 0.145744 0.145874 O\n0.645874 0.645744 0.936294 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Be",
"Cd",
"Si",
"Te",
"O"
],
"chemical_system": "Be-Cd-O-Si-Te",
"density": 4.504211257072743,
"density_atomic": 0.07085221128115808,
"volume": 649.2387346594065,
"volume_molar": 8.499580536876602,
"formula_full": "Be6 Cd8 Si6 Te2 O24",
"formula_reduced": "Be3Cd4Si3TeO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 1.9551153420289855,
"spacegroup": 218
},
{
"id": "jvasp-45133",
"created_at": "2022-09-04T14:37:35.928138Z",
"updated_at": "2022-09-04T14:37:35.928159Z",
"structure_string": "Li4 Fe2 As2 C2 O14\n1.0\n0.000000 5.018637 -0.005231\n6.560819 0.000000 0.000000\n0.000000 -0.377462 -8.581615\nLi Fe As C O\n4 2 2 2 14\ndirect\n0.792964 0.482920 0.204025 Li\n0.792964 0.017080 0.204025 Li\n0.207037 0.517081 0.795974 Li\n0.207037 0.982920 0.795974 Li\n0.219944 0.250000 0.344786 Fe\n0.780057 0.750000 0.655213 Fe\n0.281021 0.750000 0.417660 As\n0.718980 0.250000 0.582339 As\n0.256968 0.250000 0.047810 C\n0.743033 0.750000 0.952189 C\n0.543965 0.750000 0.847146 O\n0.828109 0.044123 0.687333 O\n0.828109 0.455877 0.687333 O\n0.175984 0.750000 0.606488 O\n0.373926 0.250000 0.557235 O\n0.626075 0.750000 0.442765 O\n0.020239 0.250000 0.105145 O\n0.171892 0.544123 0.312667 O\n0.171892 0.955877 0.312667 O\n0.456036 0.250000 0.152853 O\n0.979762 0.750000 0.894854 O\n0.705576 0.750000 0.097225 O\n0.824017 0.250000 0.393512 O\n0.294425 0.250000 0.902774 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
"Li",
"Fe",
"As",
"C",
"O"
],
"chemical_system": "As-C-Fe-Li-O",
"density": 3.1574857903896376,
"density_atomic": 0.08493339103109096,
"volume": 282.57437632761525,
"volume_molar": 7.090427789225463,
"formula_full": "Li4 Fe2 As2 C2 O14",
"formula_reduced": "Li2FeAsCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.9214101458333337,
"spacegroup": 11
}
]
}