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{
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{
"id": "mp-1176887",
"created_at": "2022-09-04T14:44:21.398394Z",
"structure_string": "Li7 Fe3 O10\n1.0\n5.078895 0.000000 0.000000\n-1.019396 4.996403 0.000000\n-2.203991 -2.342582 7.227908\nLi Fe O\n7 3 10\ndirect\n0.592251 0.000260 0.680967 Li\n0.203339 0.494205 0.410351 Li\n0.391617 0.511919 0.773506 Li\n0.000000 0.000000 0.500000 Li\n0.608383 0.488081 0.226494 Li\n0.796661 0.505795 0.589649 Li\n0.407749 0.999740 0.319033 Li\n0.000000 0.500000 0.000000 Fe\n0.202933 0.005733 0.889528 Fe\n0.797067 0.994267 0.110472 Fe\n0.815713 0.754983 0.878786 O\n0.626979 0.230738 0.966226 O\n0.413483 0.270644 0.546491 O\n0.974275 0.750741 0.225050 O\n0.194728 0.783110 0.671045 O\n0.805272 0.216890 0.328955 O\n0.025725 0.249259 0.774950 O\n0.586517 0.729356 0.453509 O\n0.373021 0.769262 0.033774 O\n0.184287 0.245017 0.121214 O\n",
"nsites": 20,
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"elements": [
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"density": 3.405113522067953,
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"formula_full": "Li7 Fe3 O10",
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"updated_at": "2021-11-28T01:36:41.002000Z",
"spacegroup": 2
},
{
"id": "mp-774404",
"created_at": "2022-09-04T14:44:21.402574Z",
"structure_string": "Li2 V2 P6 H2 O20\n1.0\n4.122595 6.039691 0.000000\n-4.122595 6.039691 0.000000\n0.000000 3.563658 8.907340\nLi V P H O\n2 2 6 2 20\ndirect\n0.424103 0.575897 0.750000 Li\n0.575897 0.424103 0.250000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.862610 0.717780 0.796368 P\n0.717780 0.862610 0.296368 P\n0.868070 0.131930 0.750000 P\n0.131930 0.868070 0.250000 P\n0.282220 0.137390 0.703632 P\n0.137390 0.282220 0.203632 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.902434 0.930064 0.700198 O\n0.930064 0.902434 0.200198 O\n0.658765 0.761042 0.906906 O\n0.854897 0.619758 0.680983 O\n0.395107 0.959073 0.624583 O\n0.761042 0.658765 0.406906 O\n0.619758 0.854897 0.180983 O\n0.841373 0.295177 0.610677 O\n0.959073 0.395107 0.124583 O\n0.704823 0.158627 0.889323 O\n0.295177 0.841373 0.110677 O\n0.040927 0.604893 0.875417 O\n0.158627 0.704823 0.389323 O\n0.380242 0.145103 0.819017 O\n0.238958 0.341235 0.593094 O\n0.604893 0.040927 0.375417 O\n0.145103 0.380242 0.319017 O\n0.341235 0.238958 0.093094 O\n0.069936 0.097566 0.799802 O\n0.097566 0.069936 0.299802 O\n",
"nsites": 32,
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"elements": [
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"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.3345316252931725,
"density_atomic": 0.07214173128325685,
"volume": 443.5712787977793,
"volume_molar": 8.34765211879197,
"formula_full": "Li2 V2 P6 H2 O20",
"formula_reduced": "LiVP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -240.14668867,
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"updated_at": "2021-11-28T01:36:21.857000Z",
"spacegroup": 15
},
{
"id": "mp-771349",
"created_at": "2022-09-04T14:44:21.410604Z",
"structure_string": "K2 Li2 W6 O18\n1.0\n7.582779 -0.024230 0.010463\n-3.812541 6.630981 -0.015861\n0.010791 -0.012681 7.918885\nK Li W O\n2 2 6 18\ndirect\n0.007863 0.003827 0.269173 K\n0.003187 0.995937 0.767643 K\n0.407088 0.700613 0.250383 Li\n0.701058 0.302991 0.749284 Li\n0.004989 0.501772 0.498173 W\n0.004654 0.502869 0.002119 W\n0.502743 0.497828 0.501543 W\n0.501188 0.496417 0.997763 W\n0.498752 0.999586 0.000130 W\n0.497947 0.999936 0.500181 W\n0.001775 0.502187 0.749916 O\n0.212016 0.791824 0.006142 O\n0.215525 0.795379 0.492709 O\n0.214143 0.422773 0.495775 O\n0.500067 0.996966 0.745900 O\n0.217499 0.423375 0.004245 O\n0.573627 0.782206 0.013292 O\n0.573616 0.790951 0.486501 O\n0.503792 0.502704 0.754414 O\n0.499601 0.495721 0.246296 O\n0.419625 0.213602 0.991405 O\n0.420003 0.204435 0.508328 O\n0.788557 0.576550 0.504260 O\n0.501447 0.002883 0.253611 O\n0.784411 0.576249 0.995349 O\n0.785458 0.213120 0.988269 O\n0.781812 0.208779 0.511221 O\n0.002393 0.498520 0.249758 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Li",
"W",
"O"
],
"chemical_system": "K-Li-O-W",
"density": 6.196581341877004,
"density_atomic": 0.0704511959525213,
"volume": 397.4382495773365,
"volume_molar": 8.547961008438325,
"formula_full": "K2 Li2 W6 O18",
"formula_reduced": "KLi(WO3)3",
"formula_anonymous": "ABC3D9",
"energy": -234.27090196,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:38.730000Z",
"spacegroup": 9
},
{
"id": "mp-4364",
"created_at": "2022-09-04T14:44:21.552389Z",
"structure_string": "Nb1 Ga1 Co2\n1.0\n0.000000 2.986469 2.986469\n2.986469 0.000000 2.986469\n2.986469 2.986469 0.000000\nNb Ga Co\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n",
"nsites": 4,
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"elements": [
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"Ga",
"Co"
],
"chemical_system": "Co-Ga-Nb",
"density": 8.743219567165779,
"density_atomic": 0.07508548017997464,
"volume": 53.2726166285716,
"volume_molar": 8.02037989976937,
"formula_full": "Nb1 Ga1 Co2",
"formula_reduced": "NbGaCo2",
"formula_anonymous": "ABC2",
"energy": -28.63868411,
"energy_per_atom": -7.1596710275,
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"energy_uncorrected": -28.63868411,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:30.097000Z",
"spacegroup": 225
},
{
"id": "mp-1199834",
"created_at": "2022-09-04T14:44:21.946486Z",
"structure_string": "Cr16 Xe20 F176\n1.0\n12.317843 -0.000000 0.000000\n0.000000 16.395018 0.000000\n0.000000 0.000000 17.242089\nCr Xe F\n16 20 176\ndirect\n0.844257 0.607226 0.361184 Cr\n0.344257 0.892774 0.638816 Cr\n0.155743 0.107226 0.138816 Cr\n0.655743 0.392774 0.861184 Cr\n0.155743 0.392774 0.638816 Cr\n0.655743 0.107226 0.361184 Cr\n0.844257 0.892774 0.861184 Cr\n0.344257 0.607226 0.138816 Cr\n0.079455 0.637082 0.228750 Cr\n0.579455 0.862918 0.771250 Cr\n0.920545 0.137082 0.271250 Cr\n0.420545 0.362918 0.728750 Cr\n0.920545 0.362918 0.771250 Cr\n0.420545 0.137082 0.228750 Cr\n0.079455 0.862918 0.728750 Cr\n0.579455 0.637082 0.271250 Cr\n0.500000 0.500000 0.500000 Xe\n-0.000000 0.000000 0.500000 Xe\n0.500000 0.000000 -0.000000 Xe\n0.000000 0.500000 -0.000000 Xe\n0.666829 0.422381 0.229817 Xe\n0.166829 0.077619 0.770183 Xe\n0.333171 0.922381 0.270183 Xe\n0.833171 0.577619 0.729817 Xe\n0.333171 0.577619 0.770183 Xe\n0.833171 0.922381 0.229817 Xe\n0.666829 0.077619 0.729817 Xe\n0.166829 0.422381 0.270183 Xe\n0.109922 0.666670 0.452967 Xe\n0.609922 0.833330 0.547033 Xe\n0.890078 0.166670 0.047033 Xe\n0.390078 0.333330 0.952967 Xe\n0.890078 0.333330 0.547033 Xe\n0.390078 0.166670 0.452967 Xe\n0.109922 0.833330 0.952967 Xe\n0.609922 0.666670 0.047033 Xe\n0.636502 0.306995 0.205114 F\n0.136502 0.193005 0.794886 F\n0.363498 0.806995 0.294886 F\n0.863498 0.693005 0.705114 F\n0.363498 0.693005 0.794886 F\n0.863498 0.806995 0.205114 F\n0.636502 0.193005 0.705114 F\n0.136502 0.306995 0.294886 F\n0.648573 0.378550 0.336507 F\n0.148573 0.121450 0.663493 F\n0.351427 0.878550 0.163493 F\n0.851427 0.621450 0.836507 F\n0.351427 0.621450 0.663493 F\n0.851427 0.878550 0.336507 F\n0.648573 0.121450 0.836507 F\n0.148573 0.378550 0.163493 F\n0.816895 0.378261 0.227810 F\n0.316895 0.121739 0.772190 F\n0.183105 0.878261 0.272190 F\n0.683105 0.621739 0.727810 F\n0.183105 0.621739 0.772190 F\n0.683105 0.878261 0.227810 F\n0.816895 0.121739 0.727810 F\n0.316895 0.378261 0.272190 F\n0.678948 0.426534 0.115236 F\n0.178948 0.073466 0.884764 F\n0.321052 0.926534 0.384764 F\n0.821052 0.573466 0.615236 F\n0.321052 0.573466 0.884764 F\n0.821052 0.926534 0.115236 F\n0.678948 0.073466 0.615236 F\n0.178948 0.426534 0.384764 F\n0.507165 0.426738 0.216607 F\n0.007165 0.073262 0.783393 F\n0.492835 0.926738 0.283393 F\n0.992835 0.573262 0.716607 F\n0.492835 0.573262 0.783393 F\n0.992835 0.926738 0.216607 F\n0.507165 0.073262 0.716607 F\n0.007165 0.426738 0.283393 F\n0.197696 0.698099 0.544116 F\n0.697696 0.801901 0.455884 F\n0.802304 0.198099 0.955884 F\n0.302304 0.301901 0.044116 F\n0.802304 0.301901 0.455884 F\n0.302304 0.198099 0.544116 F\n0.197696 0.801901 0.044116 F\n0.697696 0.698099 0.955884 F\n0.162556 0.557651 0.485041 F\n0.662556 0.942349 0.514959 F\n0.837444 0.057651 0.014959 F\n0.337444 0.442349 0.985041 F\n0.837444 0.442349 0.514959 F\n0.337444 0.057651 0.485041 F\n0.162556 0.942349 0.985041 F\n0.662556 0.557651 0.014959 F\n0.998695 0.662242 0.535965 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"nsites": 212,
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"elements": [
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"Xe",
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"volume": 3482.061559031788,
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"formula_full": "Cr16 Xe20 F176",
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"updated_at": "2021-11-28T01:36:36.295000Z",
"spacegroup": 61
},
{
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