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{
"id": "mp-10032",
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"structure_string": "Ge4 Os2\n1.0\n1.566278 4.551457 0.000000\n-1.566278 4.551457 0.000000\n0.000000 3.796089 6.779816\nGe Os\n4 2\ndirect\n0.143853 0.143853 0.467844 Ge\n0.856147 0.856147 0.532156 Ge\n0.399238 0.399238 0.888532 Ge\n0.600762 0.600762 0.111468 Ge\n0.845810 0.845810 0.200958 Os\n0.154190 0.154190 0.799042 Os\n",
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{
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"updated_at": "2021-11-28T01:35:24.561000Z",
"spacegroup": 187
},
{
"id": "mp-1003",
"created_at": "2022-09-04T14:43:34.022581Z",
"structure_string": "Tb4 Ge8\n1.0\n2.071502 -15.718990 0.000000\n2.071502 15.718990 0.000000\n0.000000 0.000000 3.996487\nTb Ge\n4 8\ndirect\n0.312830 0.687170 0.500000 Tb\n0.687170 0.312830 0.500000 Tb\n0.429305 0.570695 0.000000 Tb\n0.570695 0.429305 0.000000 Tb\n0.095200 0.904800 0.500000 Ge\n0.904800 0.095200 0.500000 Ge\n0.227518 0.772482 0.000000 Ge\n0.772482 0.227518 0.000000 Ge\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.852873 0.147127 0.000000 Ge\n0.147127 0.852873 0.000000 Ge\n",
"nsites": 12,
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"elements": [
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"volume": 260.26657373937934,
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"formula_full": "Tb4 Ge8",
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"formula_anonymous": "AB2",
"energy": -61.85934753,
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"spacegroup": 65
},
{
"id": "mp-10027",
"created_at": "2022-09-04T14:43:20.606169Z",
"structure_string": "Ti2 Se2\n1.0\n1.719276 -2.977873 0.000000\n1.719276 2.977873 0.000000\n0.000000 0.000000 6.942641\nTi Se\n2 2\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.000000 0.000000 0.000000 Se\n0.000000 0.000000 0.500000 Se\n",
"nsites": 4,
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"formula_full": "Ti2 Se2",
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"updated_at": "2021-11-28T01:36:15.961000Z",
"spacegroup": 194
},
{
"id": "mp-10026",
"created_at": "2022-09-04T14:47:29.446210Z",
"structure_string": "Sc2 Te2\n1.0\n2.072241 -3.589227 0.000000\n2.072241 3.589227 0.000000\n0.000000 0.000000 6.939307\nSc Te\n2 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.250000 Te\n0.666667 0.333333 0.750000 Te\n",
"nsites": 4,
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"formula_full": "Sc2 Te2",
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"updated_at": "2021-11-28T01:38:14.585000Z",
"spacegroup": 194
},
{
"id": "mp-1002574",
"created_at": "2022-09-04T14:39:36.222948Z",
"structure_string": "K4 Mn4 O8\n1.0\n5.813679 0.000229 -0.000006\n-2.907089 -6.682739 0.001130\n0.000002 -0.000036 -6.539878\nK Mn O\n4 4 8\ndirect\n0.499995 0.499985 0.000113 K\n0.999995 0.499985 0.000113 K\n0.999985 0.999975 0.499881 K\n0.499985 0.999975 0.499881 K\n0.499995 0.499985 0.500141 Mn\n0.499995 0.000002 0.999869 Mn\n0.999997 0.499987 0.500142 Mn\n0.999993 0.999998 0.999869 Mn\n0.193869 0.387746 0.341963 O\n0.693878 0.387746 0.341963 O\n0.693880 0.887753 0.158004 O\n0.193871 0.887752 0.158005 O\n0.806157 0.612304 0.658261 O\n0.306148 0.612303 0.658261 O\n0.306146 0.112299 0.841766 O\n0.806154 0.112300 0.841766 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "K-Mn-O",
"density": 3.2948299144506237,
"density_atomic": 0.06297268760054937,
"volume": 254.0784046171219,
"volume_molar": 9.563099479253387,
"formula_full": "K4 Mn4 O8",
"formula_reduced": "KMnO2",
"formula_anonymous": "ABC2",
"energy": -110.39611331,
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"updated_at": "2021-11-28T01:34:38.004000Z",
"spacegroup": 58
},
{
"id": "mp-1002573",
"created_at": "2022-09-04T14:46:10.529504Z",
"structure_string": "Mn2 H2 O4\n1.0\n-2.862436 -0.001948 -1.511071\n-1.438156 -4.814140 1.558095\n-0.677505 2.382442 4.089697\nMn H O\n2 2 4\ndirect\n0.563877 0.488525 0.018056 Mn\n0.063875 0.988524 0.018053 Mn\n0.321445 0.741545 0.551453 H\n0.821446 0.241544 0.551453 H\n0.431047 0.777924 0.783240 O\n0.931047 0.277925 0.783240 O\n0.682147 0.195294 0.232040 O\n0.182147 0.695293 0.232039 O\n",
"nsites": 8,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Mn-O",
"density": 3.7892581824085902,
"density_atomic": 0.10378987751613561,
"volume": 77.07880760102339,
"volume_molar": 5.80224286232901,
"formula_full": "Mn2 H2 O4",
"formula_reduced": "MnHO2",
"formula_anonymous": "ABC2",
"energy": -58.713598180000005,
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"updated_at": "2021-11-28T01:37:20.397000Z",
"spacegroup": 8
},
{
"id": "mp-1002572",
"created_at": "2022-09-04T14:46:27.019505Z",
"structure_string": "Li4 Mn4 O8\n1.0\n0.000000 0.001784 -5.147291\n0.000001 -5.215066 -0.001970\n-5.674995 0.000001 -0.000004\nLi Mn O\n4 4 8\ndirect\n0.000006 0.500021 0.250100 Li\n0.000004 0.500021 0.750111 Li\n0.499996 0.999989 0.999887 Li\n0.499996 0.999989 0.499900 Li\n0.500011 0.499999 0.749700 Mn\n0.000013 0.000010 0.000298 Mn\n0.499999 0.500008 0.249665 Mn\n0.000005 0.000001 0.500313 Mn\n0.287916 0.347990 0.998941 O\n0.287915 0.347991 0.498944 O\n0.212078 0.847977 0.251062 O\n0.212076 0.847978 0.751067 O\n0.712080 0.652015 0.998940 O\n0.712081 0.652014 0.498944 O\n0.787913 0.152048 0.251063 O\n0.787916 0.152047 0.751067 O\n",
"nsites": 16,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.093248672822287,
"density_atomic": 0.10503061582607717,
"volume": 152.33653420155892,
"volume_molar": 5.733700324077137,
"formula_full": "Li4 Mn4 O8",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy": -117.74446359,
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"updated_at": "2021-11-28T01:37:36.185000Z",
"spacegroup": 58
},
{
"id": "mp-1002571",
"created_at": "2022-09-04T14:41:53.743178Z",
"structure_string": "Na1 Mn2 O4\n1.0\n3.015493 0.000000 0.000000\n-0.301840 5.144089 0.000000\n-0.108034 -1.717354 5.603803\nNa Mn O\n1 2 4\ndirect\n0.500000 0.000000 0.500000 Na\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.474597 0.783901 0.824565 O\n0.035903 0.249020 0.809991 O\n0.964097 0.750980 0.190009 O\n0.525403 0.216099 0.175435 O\n",
"nsites": 7,
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"elements": [
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"density": 3.7606641650412893,
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"volume": 86.92599247741366,
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"formula_full": "Na1 Mn2 O4",
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"updated_at": "2021-11-28T01:35:32.435000Z",
"spacegroup": 2
},
{
"id": "mp-1002570",
"created_at": "2022-09-04T14:47:28.860747Z",
"structure_string": "K4 Mn4 O8\n1.0\n-5.726162 0.002821 -1.390515\n0.143647 6.343845 -0.581085\n1.353292 -3.212361 -5.576955\nK Mn O\n4 4 8\ndirect\n0.000070 0.499953 0.499890 K\n0.749901 0.000065 0.499965 K\n0.500062 0.499968 0.499888 K\n0.249901 0.000059 0.499973 K\n0.001113 0.999989 0.000051 Mn\n0.748920 0.500048 0.000141 Mn\n0.248934 0.500085 0.000111 Mn\n0.501083 0.999891 0.000109 Mn\n0.250622 0.180152 0.184543 O\n0.999373 0.680274 0.184621 O\n0.750623 0.180167 0.184548 O\n0.499429 0.680352 0.184632 O\n0.250597 0.819702 0.815340 O\n0.999362 0.319794 0.815490 O\n0.750624 0.819671 0.815259 O\n0.499400 0.319800 0.815434 O\n",
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"density": 3.706544439040743,
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"volume": 225.855953413319,
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"formula_full": "K4 Mn4 O8",
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"updated_at": "2021-11-28T01:38:10.439000Z",
"spacegroup": 12
},
{
"id": "mp-1002569",
"created_at": "2022-09-04T14:42:44.765131Z",
"structure_string": "Mg2 Mn2 O4\n1.0\n3.038375 0.000000 0.000000\n0.000000 5.319945 0.000000\n0.000000 0.000000 5.348591\nMg Mn O\n2 2 4\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.163660 0.265038 O\n0.500000 0.663660 0.234962 O\n0.000000 0.836340 0.734962 O\n0.500000 0.336340 0.765038 O\n",
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"volume": 86.4545601492201,
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"formula_full": "Mg2 Mn2 O4",
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"formula_anonymous": "ABC2",
"energy": -60.11875834,
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"updated_at": "2021-11-28T01:35:58.878000Z",
"spacegroup": 58
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{
"id": "mp-1002568",
"created_at": "2022-09-04T14:41:32.606844Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n4.467299 -2.565619 1.721421\n1.483420 2.582863 -5.213456\n2.958866 5.170100 0.001499\nMg Mn O\n2 4 8\ndirect\n0.999917 0.500057 0.999987 Mg\n0.999993 0.499823 0.500100 Mg\n0.999901 0.000025 0.499299 Mn\n0.999950 0.000034 0.000665 Mn\n0.500055 0.000074 0.249910 Mn\n0.500093 0.000078 0.749913 Mn\n0.199019 0.211179 0.144719 O\n0.199799 0.209158 0.645711 O\n0.800246 0.790859 0.854323 O\n0.801020 0.788853 0.355314 O\n0.786579 0.235469 0.382149 O\n0.786591 0.235453 0.881948 O\n0.213400 0.764460 0.618092 O\n0.213409 0.764442 0.117889 O\n",
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"volume": 160.05862626445344,
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"formula_full": "Mg2 Mn4 O8",
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"updated_at": "2021-11-28T01:35:22.434000Z",
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}
]
}