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{
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{
"id": "mp-24045",
"created_at": "2022-09-04T14:39:48.815220Z",
"structure_string": "Al8 P8 H32 O48\n1.0\n8.618282 0.000000 0.000000\n0.000000 9.684363 0.000000\n0.000000 0.000000 9.970146\nAl P H O\n8 8 32 48\ndirect\n0.154590 0.170065 0.134110 Al\n0.654590 0.329935 0.865890 Al\n0.845410 0.670065 0.365890 Al\n0.345410 0.829935 0.634110 Al\n0.845410 0.829935 0.865890 Al\n0.345410 0.670065 0.134110 Al\n0.154590 0.329935 0.634110 Al\n0.654590 0.170065 0.365890 Al\n0.470560 0.354260 0.147583 P\n0.970560 0.145740 0.852417 P\n0.529440 0.854260 0.352417 P\n0.029440 0.645740 0.647583 P\n0.529440 0.645740 0.852417 P\n0.029440 0.854260 0.147583 P\n0.470560 0.145740 0.647583 P\n0.970560 0.354260 0.352417 P\n0.843408 0.086251 0.178795 H\n0.343408 0.413749 0.821205 H\n0.156592 0.586251 0.321205 H\n0.656592 0.913749 0.678795 H\n0.156592 0.913749 0.821205 H\n0.656592 0.586251 0.178795 H\n0.843408 0.413749 0.678795 H\n0.343408 0.086251 0.321205 H\n0.697516 0.180473 0.121280 H\n0.197516 0.319527 0.878720 H\n0.302484 0.680473 0.378720 H\n0.802484 0.819527 0.621280 H\n0.302484 0.819527 0.878720 H\n0.802484 0.680473 0.121280 H\n0.697516 0.319527 0.621280 H\n0.197516 0.180473 0.378720 H\n0.141518 0.572885 0.971576 H\n0.641518 0.927115 0.028424 H\n0.141518 0.927115 0.471576 H\n0.641518 0.572885 0.528424 H\n0.858482 0.427115 0.028424 H\n0.358482 0.072885 0.971576 H\n0.791510 0.953813 0.428825 H\n0.291510 0.546187 0.571175 H\n0.208490 0.453813 0.071175 H\n0.708490 0.046187 0.928825 H\n0.208490 0.046187 0.571175 H\n0.708490 0.453813 0.428825 H\n0.791510 0.546187 0.928825 H\n0.291510 0.953813 0.071175 H\n0.858482 0.072885 0.528424 H\n0.358482 0.427115 0.471576 H\n0.513474 0.291631 0.284525 O\n0.013474 0.208369 0.715475 O\n0.486526 0.791631 0.215475 O\n0.986526 0.708369 0.784525 O\n0.486526 0.708369 0.715475 O\n0.986526 0.791631 0.284525 O\n0.513474 0.208369 0.784525 O\n0.013474 0.291631 0.215475 O\n0.483881 0.514114 0.148189 O\n0.983881 0.985886 0.851811 O\n0.516119 0.014114 0.351811 O\n0.016119 0.485886 0.648189 O\n0.516119 0.485886 0.851811 O\n0.016119 0.014114 0.148189 O\n0.483881 0.985886 0.648189 O\n0.983881 0.514114 0.351811 O\n0.083133 0.292637 0.459184 O\n0.822330 0.445571 0.937376 O\n0.677670 0.554429 0.437376 O\n0.177670 0.945571 0.562624 O\n0.677670 0.945571 0.937376 O\n0.177670 0.554429 0.062624 O\n0.322330 0.445571 0.562624 O\n0.822330 0.054429 0.437376 O\n0.233186 0.115753 0.306760 O\n0.733186 0.384247 0.693240 O\n0.583133 0.207363 0.540816 O\n0.266814 0.884247 0.806760 O\n0.766814 0.884247 0.693240 O\n0.266814 0.615753 0.306760 O\n0.233186 0.384247 0.806760 O\n0.733186 0.115753 0.193240 O\n0.916867 0.792637 0.040816 O\n0.416867 0.707363 0.959184 O\n0.916867 0.707363 0.540816 O\n0.416867 0.792637 0.459184 O\n0.083133 0.207363 0.959184 O\n0.583133 0.292637 0.040816 O\n0.799063 0.318963 0.388024 O\n0.299063 0.181037 0.611976 O\n0.200937 0.818963 0.111976 O\n0.700937 0.681037 0.888024 O\n0.200937 0.681037 0.611976 O\n0.700937 0.818963 0.388024 O\n0.799063 0.181037 0.888024 O\n0.299063 0.318963 0.111976 O\n0.766814 0.615753 0.193240 O\n0.322330 0.054429 0.062624 O\n",
"nsites": 96,
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"elements": [
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"P",
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],
"chemical_system": "Al-H-O-P",
"density": 2.5220716988462457,
"density_atomic": 0.1153660317972285,
"volume": 832.1340216393423,
"volume_molar": 5.220029384892714,
"formula_full": "Al8 P8 H32 O48",
"formula_reduced": "AlP(H2O3)2",
"formula_anonymous": "ABC4D6",
"energy": -628.38156784,
"energy_per_atom": -6.545641331666666,
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"updated_at": "2021-11-28T01:34:42.569000Z",
"spacegroup": 61
},
{
"id": "mp-770635",
"created_at": "2022-09-04T14:46:31.834642Z",
"structure_string": "Li2 Ni2 O4\n1.0\n-0.001048 4.050838 -0.000045\n2.025995 -2.025990 4.225837\n4.050851 -0.001048 0.000044\nLi Ni O\n2 2 4\ndirect\n0.249995 0.500001 0.249993 Li\n0.500006 0.999999 0.500007 Li\n0.999993 0.999994 0.999999 Ni\n0.750006 0.500006 0.750001 Ni\n0.771508 0.543053 0.228478 O\n0.228479 0.456948 0.771507 O\n0.521535 0.043044 0.978479 O\n0.978478 0.956954 0.521535 O\n",
"nsites": 8,
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"elements": [
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"density": 4.676030483970313,
"density_atomic": 0.11536941852669601,
"volume": 69.34246615925201,
"volume_molar": 5.219876148206903,
"formula_full": "Li2 Ni2 O4",
"formula_reduced": "LiNiO2",
"formula_anonymous": "ABC2",
"energy": -47.03240741,
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"updated_at": "2021-11-28T01:37:32.437000Z",
"spacegroup": 141
},
{
"id": "mp-1222526",
"created_at": "2022-09-04T14:44:28.093785Z",
"structure_string": "Li10 Mn4 Ni2 O16\n1.0\n5.736921 -0.000103 -0.000051\n2.868347 1.615533 9.547115\n-2.868371 -5.057662 0.036634\nLi Mn Ni O\n10 4 2 16\ndirect\n0.500023 0.999954 0.999999 Li\n0.999976 0.500047 0.500001 Li\n0.999965 0.000001 0.999931 Li\n0.500036 0.499998 0.500069 Li\n0.250000 0.250000 0.750001 Li\n0.749999 0.750000 0.250000 Li\n0.000021 0.999933 0.500007 Li\n0.499979 0.500066 0.999993 Li\n0.500052 0.999934 0.500007 Li\n0.999948 0.500066 0.999993 Li\n0.250004 0.750000 0.750008 Mn\n0.750003 0.750003 0.750006 Mn\n0.749993 0.250001 0.249995 Mn\n0.250004 0.250002 0.249999 Mn\n0.249997 0.750001 0.249996 Ni\n0.749999 0.250001 0.750002 Ni\n0.610160 0.132571 0.352885 O\n0.110162 0.632428 0.852743 O\n0.889841 0.367429 0.147116 O\n0.389837 0.867570 0.647254 O\n0.112863 0.137235 0.362950 O\n0.612874 0.637078 0.862815 O\n0.387140 0.362763 0.137052 O\n0.887126 0.862921 0.637183 O\n0.113172 0.141665 0.894772 O\n0.613388 0.641431 0.394861 O\n0.639940 0.141662 0.894771 O\n0.140042 0.641429 0.394858 O\n0.386827 0.358335 0.605229 O\n0.886611 0.858569 0.105137 O\n0.860061 0.358337 0.605230 O\n0.359954 0.858568 0.105139 O\n",
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"density": 3.966639799779931,
"density_atomic": 0.11537506242360064,
"volume": 277.3562963070104,
"volume_molar": 5.21962080322839,
"formula_full": "Li10 Mn4 Ni2 O16",
"formula_reduced": "Li5Mn2NiO8",
"formula_anonymous": "AB2C5D8",
"energy": -209.80850451,
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"updated_at": "2021-11-28T01:36:40.575000Z",
"spacegroup": 12
},
{
"id": "mp-1078573",
"created_at": "2022-09-04T14:41:12.802448Z",
"structure_string": "Ge2 H8\n1.0\n2.000343 -5.098390 0.000000\n2.000343 5.098390 0.000000\n0.000000 0.000000 4.249228\nGe H\n2 8\ndirect\n0.257788 0.742212 0.750000 Ge\n0.742212 0.257788 0.250000 Ge\n0.483295 0.516705 0.750000 H\n0.516705 0.483295 0.250000 H\n0.441192 0.558808 0.250000 H\n0.558808 0.441192 0.750000 H\n0.962619 0.037381 0.990670 H\n0.037381 0.962619 0.009330 H\n0.962619 0.037381 0.509330 H\n0.037381 0.962619 0.490670 H\n",
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"formula_full": "Ge2 H8",
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"energy": -34.560584770000006,
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"spacegroup": 63
},
{
"id": "mp-626413",
"created_at": "2022-09-04T14:41:01.087722Z",
"structure_string": "Yb2 H6 O6\n1.0\n3.143803 -5.445227 0.000000\n3.143803 5.445227 0.000000\n0.000000 0.000000 3.543925\nYb H O\n2 6 6\ndirect\n0.333333 0.666667 0.250000 Yb\n0.666667 0.333333 0.750000 Yb\n0.834827 0.714171 0.250000 H\n0.879344 0.165173 0.250000 H\n0.285829 0.120656 0.250000 H\n0.165173 0.285829 0.750000 H\n0.120656 0.834827 0.750000 H\n0.714171 0.879344 0.750000 H\n0.918819 0.618107 0.250000 O\n0.699289 0.081181 0.250000 O\n0.381893 0.300711 0.250000 O\n0.081181 0.381893 0.750000 O\n0.300711 0.918819 0.750000 O\n0.618107 0.699289 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.132838224359404,
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"volume": 121.334926485909,
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"formula_full": "Yb2 H6 O6",
"formula_reduced": "Yb(HO)3",
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{
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"created_at": "2022-09-04T14:39:41.237614Z",
"structure_string": "Cr1 C1\n1.0\n0.000000 2.054052 2.054052\n2.054052 0.000000 2.054052\n2.054052 2.054052 0.000000\nCr C\n1 1\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 C\n",
"nsites": 2,
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"formula_full": "Cr1 C1",
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{
"id": "mp-849241",
"created_at": "2022-09-04T14:45:12.970081Z",
"structure_string": "Li5 Ni5 O10\n1.0\n5.020319 0.020850 -0.016521\n-1.670891 5.552145 0.226507\n-0.811192 -1.988071 6.134168\nLi Ni O\n5 5 10\ndirect\n0.199964 0.400019 0.399864 Li\n0.400901 0.799132 0.797145 Li\n0.595798 0.196235 0.197127 Li\n0.804286 0.603872 0.602853 Li\n0.999091 0.000935 0.003028 Li\n0.601806 0.701057 0.199198 Ni\n0.798115 0.098835 0.600792 Ni\n0.001083 0.501316 0.000696 Ni\n0.200069 0.900002 0.399946 Ni\n0.398929 0.298665 0.799328 Ni\n0.104202 0.959453 0.682650 O\n0.099913 0.431483 0.716105 O\n0.296312 0.840988 0.117527 O\n0.300156 0.368479 0.083896 O\n0.494760 0.766874 0.489233 O\n0.487150 0.230039 0.510563 O\n0.705386 0.631350 0.907393 O\n0.693873 0.168098 0.892352 O\n0.912825 0.570030 0.289498 O\n0.905318 0.033071 0.310762 O\n",
"nsites": 20,
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"elements": [
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"density": 4.676945097945236,
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"volume": 173.32226421515867,
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"formula_full": "Li5 Ni5 O10",
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"updated_at": "2021-11-28T01:36:58.651000Z",
"spacegroup": 166
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{
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{
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