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{
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{
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"structure_string": "Fe4 H8 Cl20 O12\n1.0\n7.123075 0.000000 0.000000\n0.000000 8.508625 0.000000\n0.000000 0.000000 14.453200\nFe H Cl O\n4 8 20 12\ndirect\n0.819281 0.250000 0.107948 Fe\n0.680719 0.250000 0.607948 Fe\n0.180719 0.750000 0.892052 Fe\n0.319281 0.750000 0.392052 Fe\n0.578877 0.054365 0.390031 H\n0.921123 0.445635 0.890031 H\n0.421123 0.554365 0.609969 H\n0.078877 0.945635 0.109969 H\n0.421123 0.945635 0.609969 H\n0.078877 0.554365 0.109969 H\n0.578877 0.445635 0.390031 H\n0.921123 0.054365 0.890031 H\n0.133278 0.250000 0.167554 Cl\n0.366722 0.250000 0.667554 Cl\n0.866722 0.750000 0.832446 Cl\n0.633278 0.750000 0.332446 Cl\n0.644066 0.250000 0.264280 Cl\n0.855934 0.250000 0.764280 Cl\n0.355934 0.750000 0.735720 Cl\n0.144066 0.750000 0.235720 Cl\n0.766461 0.985028 0.118585 Cl\n0.733539 0.514972 0.618585 Cl\n0.233539 0.485028 0.881415 Cl\n0.266461 0.014972 0.381415 Cl\n0.233539 0.014972 0.881415 Cl\n0.266461 0.485028 0.381415 Cl\n0.766461 0.514972 0.118585 Cl\n0.733539 0.985028 0.618585 Cl\n0.593812 0.250000 0.978303 Cl\n0.906188 0.250000 0.478303 Cl\n0.406188 0.750000 0.021697 Cl\n0.093812 0.750000 0.521697 Cl\n0.957653 0.250000 0.993660 O\n0.542347 0.250000 0.493660 O\n0.042347 0.750000 0.006340 O\n0.457653 0.750000 0.506340 O\n0.210416 0.549270 0.134227 O\n0.289584 0.950730 0.634227 O\n0.789584 0.049270 0.865773 O\n0.710416 0.450730 0.365773 O\n0.789584 0.450730 0.865773 O\n0.710416 0.049270 0.365773 O\n0.210416 0.950730 0.134227 O\n0.289584 0.549270 0.634227 O\n",
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{
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"structure_string": "Li4 V4 P12 O36\n1.0\n0.000964 0.000066 -7.069064\n5.177906 -8.969586 -0.000635\n-10.360651 -5.984295 2.357819\nLi V P O\n4 4 12 36\ndirect\n0.391902 0.499954 0.249869 Li\n0.142421 0.999945 0.499941 Li\n0.892330 0.499936 0.749940 Li\n0.642116 0.999951 0.000056 Li\n0.511925 0.999754 0.500034 V\n0.261646 0.500106 0.750047 V\n0.761484 0.500135 0.250092 V\n0.011746 0.999823 0.000053 V\n0.377176 0.286766 0.576533 P\n0.126788 0.786807 0.826316 P\n0.877180 0.286735 0.076674 P\n0.626645 0.786783 0.326216 P\n0.160541 0.280109 0.927150 P\n0.910337 0.779861 0.176707 P\n0.660300 0.280340 0.426996 P\n0.410289 0.779972 0.676677 P\n0.266662 0.933012 0.246706 P\n0.017434 0.433419 0.496518 P\n0.766715 0.933002 0.746716 P\n0.517414 0.433300 0.996550 P\n0.226984 0.376094 0.490525 O\n0.976454 0.876315 0.740649 O\n0.727038 0.376023 0.990678 O\n0.476405 0.876368 0.240417 O\n0.075987 0.320930 0.037284 O\n0.825233 0.821367 0.286557 O\n0.575974 0.321030 0.537177 O\n0.325268 0.821558 0.786572 O\n0.137280 0.802246 0.222267 O\n0.887084 0.303208 0.472493 O\n0.637260 0.802308 0.722259 O\n0.387369 0.302925 0.972560 O\n0.584181 0.376492 0.335995 O\n0.335286 0.875958 0.585500 O\n0.084920 0.376425 0.836359 O\n0.835290 0.875790 0.085446 O\n0.572248 0.647806 0.299402 O\n0.323976 0.147499 0.550289 O\n0.072573 0.647825 0.799609 O\n0.823917 0.147441 0.050490 O\n0.511718 0.476268 0.114119 O\n0.260759 0.975650 0.364319 O\n0.011823 0.476338 0.614060 O\n0.760929 0.975689 0.864409 O\n0.967098 0.526766 0.401978 O\n0.716162 0.026371 0.652308 O\n0.467040 0.526643 0.902037 O\n0.216097 0.026422 0.152289 O\n0.896327 0.335208 0.193637 O\n0.646462 0.834418 0.443411 O\n0.396240 0.335185 0.693455 O\n0.146512 0.834442 0.943557 O\n0.883499 0.638645 0.154305 O\n0.634133 0.139035 0.404731 O\n0.383284 0.638776 0.654249 O\n0.134171 0.138825 0.904815 O\n",
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{
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"structure_string": "K8 Na4 H20 C8 O32\n1.0\n8.004715 0.000000 0.000000\n0.000000 9.423435 0.000000\n0.000000 0.000000 11.612466\nK Na H C O\n8 4 20 8 32\ndirect\n0.488378 0.799238 0.117414 K\n0.988378 0.200762 0.882586 K\n0.011622 0.299238 0.382586 K\n0.511622 0.700762 0.617414 K\n0.511622 0.200762 0.882586 K\n0.011622 0.799238 0.117414 K\n0.988378 0.700762 0.617414 K\n0.488378 0.299238 0.382586 K\n0.750000 0.960685 0.336408 Na\n0.250000 0.039315 0.663592 Na\n0.750000 0.460685 0.163592 Na\n0.250000 0.539315 0.836408 Na\n0.750000 0.497483 0.467426 H\n0.250000 0.502517 0.532574 H\n0.750000 0.997483 0.032574 H\n0.250000 0.002517 0.967426 H\n0.888680 0.600384 0.880464 H\n0.388680 0.399616 0.119536 H\n0.611320 0.100384 0.619536 H\n0.111320 0.899616 0.380464 H\n0.111320 0.399616 0.119536 H\n0.611320 0.600384 0.880464 H\n0.388680 0.899616 0.380464 H\n0.888680 0.100384 0.619536 H\n0.879820 0.465033 0.800629 H\n0.379820 0.534967 0.199371 H\n0.620180 0.965033 0.699371 H\n0.120180 0.034967 0.300629 H\n0.120180 0.534967 0.199371 H\n0.620180 0.465033 0.800629 H\n0.379820 0.034967 0.300629 H\n0.879820 0.965033 0.699371 H\n0.750000 0.661850 0.356736 C\n0.250000 0.338150 0.643264 C\n0.750000 0.161850 0.143264 C\n0.250000 0.838150 0.856736 C\n0.750000 0.347092 0.628976 C\n0.250000 0.652908 0.371024 C\n0.750000 0.847092 0.871024 C\n0.250000 0.152908 0.128976 C\n0.750000 0.744724 0.443225 O\n0.250000 0.255276 0.556775 O\n0.750000 0.244724 0.056775 O\n0.250000 0.755276 0.943225 O\n0.750000 0.700309 0.251426 O\n0.250000 0.299691 0.748574 O\n0.750000 0.200309 0.248574 O\n0.250000 0.799691 0.751426 O\n0.750000 0.518627 0.375712 O\n0.250000 0.481373 0.624288 O\n0.750000 0.018627 0.124288 O\n0.250000 0.981373 0.875712 O\n0.750000 0.475869 0.586532 O\n0.250000 0.524131 0.413468 O\n0.750000 0.975869 0.913468 O\n0.250000 0.024131 0.086532 O\n0.750000 0.237796 0.560870 O\n0.250000 0.762204 0.439130 O\n0.750000 0.737796 0.939130 O\n0.250000 0.262204 0.060870 O\n0.750000 0.332697 0.740487 O\n0.250000 0.667303 0.259513 O\n0.750000 0.832697 0.759513 O\n0.250000 0.167303 0.240487 O\n0.959431 0.527501 0.842633 O\n0.459431 0.472499 0.157367 O\n0.540569 0.027501 0.657367 O\n0.040569 0.972499 0.342633 O\n0.040569 0.472499 0.157367 O\n0.540569 0.527501 0.842633 O\n0.459431 0.972499 0.342633 O\n0.959431 0.027501 0.657367 O\n",
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{
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"id": "mp-1195805",
"created_at": "2022-09-04T14:46:56.874782Z",
"structure_string": "Ga41 Mo8\n1.0\n6.496287 -7.074050 0.000000\n6.496287 7.074050 0.000000\n-1.206912 0.000000 9.528237\nGa Mo\n41 8\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.265869 0.634177 0.611141 Ga\n0.611141 0.265869 0.634177 Ga\n0.634177 0.611141 0.265869 Ga\n0.734131 0.365823 0.388859 Ga\n0.388859 0.734131 0.365823 Ga\n0.365823 0.388859 0.734131 Ga\n0.675226 0.778550 0.538743 Ga\n0.538743 0.675226 0.778550 Ga\n0.778550 0.538743 0.675226 Ga\n0.324774 0.221450 0.461257 Ga\n0.461257 0.324774 0.221450 Ga\n0.221450 0.461257 0.324774 Ga\n0.778064 0.074541 0.449247 Ga\n0.449247 0.778064 0.074541 Ga\n0.074541 0.449247 0.778064 Ga\n0.221936 0.925459 0.550753 Ga\n0.550753 0.221936 0.925459 Ga\n0.925459 0.550753 0.221936 Ga\n0.968668 0.786547 0.598910 Ga\n0.598910 0.968668 0.786547 Ga\n0.786547 0.598910 0.968668 Ga\n0.031332 0.213453 0.401090 Ga\n0.401090 0.031332 0.213453 Ga\n0.213453 0.401090 0.031332 Ga\n0.057068 0.739056 0.873813 Ga\n0.873813 0.057068 0.739056 Ga\n0.739056 0.873813 0.057068 Ga\n0.942932 0.260944 0.126187 Ga\n0.126187 0.942932 0.260944 Ga\n0.260944 0.126187 0.942932 Ga\n0.124417 0.176145 0.679311 Ga\n0.679311 0.124417 0.176145 Ga\n0.176145 0.679311 0.124417 Ga\n0.875583 0.823855 0.320689 Ga\n0.320689 0.875583 0.823855 Ga\n0.823855 0.320689 0.875583 Ga\n0.801685 0.801685 0.801685 Mo\n0.198315 0.198315 0.198315 Mo\n0.292500 0.612455 0.887449 Mo\n0.887449 0.292500 0.612455 Mo\n0.612455 0.887449 0.292500 Mo\n0.707500 0.387545 0.112551 Mo\n0.112551 0.707500 0.387545 Mo\n0.387545 0.112551 0.707500 Mo\n",
"nsites": 49,
"nelements": 2,
"elements": [
"Ga",
"Mo"
],
"chemical_system": "Ga-Mo",
"density": 6.875757393531337,
"density_atomic": 0.055952591337414245,
"volume": 875.7413879995723,
"volume_molar": 10.762934505900407,
"formula_full": "Ga41 Mo8",
"formula_reduced": "Ga41Mo8",
"formula_anonymous": "A8B41",
"energy": -217.45050782,
"energy_per_atom": -4.4377654657142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.45050782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.777000Z",
"spacegroup": 148
}
]
}