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{
"id": "mp-1046509",
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"structure_string": "Mn10 Te6 O36\n1.0\n4.330597 7.223101 0.000000\n-4.330597 7.223101 0.000000\n0.000000 1.295180 10.343743\nMn Te O\n10 6 36\ndirect\n0.000262 0.683249 0.771160 Mn\n0.683249 0.000262 0.271160 Mn\n0.479747 0.831069 0.463060 Mn\n0.831069 0.479747 0.963060 Mn\n0.168931 0.520253 0.036940 Mn\n0.831766 0.168234 0.750000 Mn\n0.168234 0.831766 0.250000 Mn\n0.520253 0.168931 0.536940 Mn\n0.999738 0.316751 0.228840 Mn\n0.316751 0.999738 0.728840 Mn\n0.345761 0.328390 0.790539 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.328390 0.345761 0.290539 Te\n0.654239 0.671610 0.209461 Te\n0.671610 0.654239 0.709461 Te\n0.388166 0.090460 0.858985 O\n0.065980 0.753490 0.938963 O\n0.244941 0.577434 0.190221 O\n0.066582 0.083953 0.325924 O\n0.246510 0.934020 0.561037 O\n0.916047 0.933418 0.174076 O\n0.399221 0.403028 0.437361 O\n0.779605 0.092890 0.920145 O\n0.220395 0.907110 0.079855 O\n0.714677 0.764446 0.359811 O\n0.240301 0.564873 0.702410 O\n0.285323 0.235554 0.640189 O\n0.934020 0.246510 0.061037 O\n0.084305 0.452316 0.882876 O\n0.435127 0.759699 0.797590 O\n0.600779 0.596972 0.562639 O\n0.759699 0.435127 0.297590 O\n0.547684 0.915695 0.617124 O\n0.422566 0.755059 0.309779 O\n0.564873 0.240301 0.202410 O\n0.090460 0.388166 0.358985 O\n0.915695 0.547684 0.117124 O\n0.907110 0.220395 0.579855 O\n0.403028 0.399221 0.937361 O\n0.755059 0.422566 0.809779 O\n0.083953 0.066582 0.825924 O\n0.764446 0.714677 0.859811 O\n0.596972 0.600779 0.062639 O\n0.753490 0.065980 0.438963 O\n0.452316 0.084305 0.382876 O\n0.611834 0.909540 0.141015 O\n0.933418 0.916047 0.674076 O\n0.092890 0.779605 0.420145 O\n0.235554 0.285323 0.140189 O\n0.577434 0.244941 0.690221 O\n0.909540 0.611834 0.641015 O\n",
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"formula_full": "Mn10 Te6 O36",
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},
{
"id": "mp-1228888",
"created_at": "2022-09-04T14:41:11.107916Z",
"structure_string": "Al1 Ga1 P2\n1.0\n3.893792 0.000000 0.000000\n0.000000 3.893792 0.000000\n0.000000 0.000000 5.500364\nAl Ga P\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.250646 P\n0.500000 0.000000 0.749354 P\n",
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"formula_full": "Al1 Ga1 P2",
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"spacegroup": 115
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{
"id": "mp-1113424",
"created_at": "2022-09-04T14:41:11.110164Z",
"structure_string": "Cs2 Al1 Au1 Br6\n1.0\n0.000000 5.460996 5.460996\n5.460996 0.000000 5.460996\n5.460996 5.460996 0.000000\nCs Al Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Au\n0.765065 0.234935 0.234935 Br\n0.234935 0.234935 0.765065 Br\n0.234935 0.765065 0.765065 Br\n0.234935 0.765065 0.234935 Br\n0.765065 0.234935 0.765065 Br\n0.765065 0.765065 0.234935 Br\n",
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{
"id": "mp-1115",
"created_at": "2022-09-04T14:41:11.123812Z",
"structure_string": "Pt1 Se2\n1.0\n1.880512 -3.257143 0.000000\n1.880512 3.257143 0.000000\n0.000000 0.000000 6.117971\nPt Se\n1 2\ndirect\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.786417 Se\n0.333333 0.666667 0.213583 Se\n",
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"spacegroup": 164
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{
"id": "mp-1206184",
"created_at": "2022-09-04T14:41:11.180954Z",
"structure_string": "Ce1 Al2 Cu3\n1.0\n2.656970 -4.602008 0.000000\n2.656970 4.602008 0.000000\n0.000000 0.000000 4.030929\nCe Al Cu\n1 2 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.333333 0.666667 0.000000 Al\n0.666667 0.333333 0.000000 Al\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n",
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"volume": 98.57553990181532,
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"formula_full": "Ce1 Al2 Cu3",
"formula_reduced": "CeAl2Cu3",
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"energy": -27.30818392,
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"spacegroup": 191
},
{
"id": "mp-13003",
"created_at": "2022-09-04T14:41:11.198884Z",
"structure_string": "Cd4 Ge4 O12\n1.0\n5.311913 0.000000 0.000000\n0.000000 5.363560 0.000000\n0.000000 0.000000 7.580681\nCd Ge O\n4 4 12\ndirect\n0.008328 0.964364 0.750000 Cd\n0.508328 0.535636 0.250000 Cd\n0.491672 0.464364 0.750000 Cd\n0.991672 0.035636 0.250000 Cd\n0.000000 0.500000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.000000 Ge\n0.705320 0.289670 0.452312 O\n0.205320 0.210330 0.547688 O\n0.794680 0.789670 0.047688 O\n0.294680 0.710330 0.952312 O\n0.294680 0.710330 0.547688 O\n0.794680 0.789670 0.452312 O\n0.205320 0.210330 0.952312 O\n0.705320 0.289670 0.047688 O\n0.090091 0.470893 0.250000 O\n0.590091 0.029107 0.750000 O\n0.409909 0.970893 0.250000 O\n0.909909 0.529107 0.750000 O\n",
"nsites": 20,
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"elements": [
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"Ge",
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],
"chemical_system": "Cd-Ge-O",
"density": 7.1671152297722465,
"density_atomic": 0.09260142659091698,
"volume": 215.97939401466786,
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"formula_full": "Cd4 Ge4 O12",
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"spacegroup": 62
},
{
"id": "mp-1196941",
"created_at": "2022-09-04T14:41:11.095212Z",
"structure_string": "Al4 Te4 H24 C8 Cl12\n1.0\n6.647092 0.000000 0.000000\n0.000000 11.050950 0.000000\n0.000000 0.000000 14.009934\nAl Te H C Cl\n4 4 24 8 12\ndirect\n0.546596 0.250000 0.560517 Al\n0.453404 0.750000 0.439483 Al\n0.546596 0.750000 0.939483 Al\n0.453404 0.250000 0.060517 Al\n0.637799 0.250000 0.369414 Te\n0.362201 0.750000 0.630586 Te\n0.637799 0.750000 0.130586 Te\n0.362201 0.250000 0.869414 Te\n0.958842 0.385877 0.425250 H\n0.041158 0.885877 0.574750 H\n0.958842 0.614123 0.074750 H\n0.041158 0.114123 0.925250 H\n0.041158 0.614123 0.574750 H\n0.958842 0.114123 0.425250 H\n0.041158 0.385877 0.925250 H\n0.958842 0.885877 0.074750 H\n0.774066 0.478505 0.365275 H\n0.225934 0.978505 0.634725 H\n0.774066 0.521495 0.134725 H\n0.225934 0.021495 0.865275 H\n0.225934 0.521495 0.634725 H\n0.774066 0.021495 0.365275 H\n0.225934 0.478505 0.865275 H\n0.774066 0.978505 0.134725 H\n0.937937 0.381248 0.296764 H\n0.062063 0.881248 0.703236 H\n0.937937 0.618752 0.203236 H\n0.062063 0.118752 0.796764 H\n0.062063 0.618752 0.703236 H\n0.937937 0.118752 0.296764 H\n0.062063 0.381248 0.796764 H\n0.937937 0.881248 0.203236 H\n0.857251 0.392857 0.364323 C\n0.142749 0.892857 0.635677 C\n0.857251 0.607143 0.135677 C\n0.142749 0.107143 0.864323 C\n0.142749 0.607143 0.635677 C\n0.857251 0.107143 0.364323 C\n0.142749 0.392857 0.864323 C\n0.857251 0.892857 0.135677 C\n0.224318 0.250000 0.572504 Cl\n0.775682 0.750000 0.427496 Cl\n0.224318 0.750000 0.927496 Cl\n0.775682 0.250000 0.072504 Cl\n0.669367 0.086839 0.618700 Cl\n0.330633 0.586839 0.381300 Cl\n0.669367 0.913161 0.881300 Cl\n0.330633 0.413161 0.118700 Cl\n0.330633 0.913161 0.381300 Cl\n0.669367 0.413161 0.618700 Cl\n0.330633 0.086839 0.118700 Cl\n0.669367 0.586839 0.881300 Cl\n",
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{
"id": "mp-1217834",
"created_at": "2022-09-04T14:41:11.110637Z",
"structure_string": "Tb1 Mn6 Al6\n1.0\n-2.461005 4.301333 4.405556\n2.461005 -4.301333 4.405556\n2.461005 4.301333 -4.405556\nTb Mn Al\n1 6 6\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.763739 0.500000 0.263739 Mn\n0.236261 0.500000 0.736261 Mn\n0.652970 0.652970 0.000000 Al\n0.347030 0.347030 0.000000 Al\n0.338821 0.000000 0.338821 Al\n0.661179 0.000000 0.661179 Al\n0.196967 0.696967 0.500000 Al\n0.803033 0.303033 0.500000 Al\n",
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"volume": 186.54184996538902,
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"formula_full": "Tb1 Mn6 Al6",
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"formula_anonymous": "AB6C6",
"energy": -85.22294231,
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{
"id": "mp-1365532",
"created_at": "2022-09-04T14:41:11.110167Z",
"structure_string": "Ca8 Ni16 O32\n1.0\n6.178414 -0.020565 -0.122336\n3.071397 5.319815 0.000000\n11.934939 7.295534 19.563763\nCa Ni O\n8 16 32\ndirect\n0.164253 0.117986 0.024944 Ca\n0.994524 0.501732 0.125503 Ca\n0.144928 0.107897 0.284819 Ca\n0.007036 0.495533 0.375474 Ca\n0.997809 0.498636 0.626230 Ca\n0.497840 0.506785 0.497148 Ca\n0.986812 0.505023 0.875785 Ca\n0.501477 0.492880 0.753190 Ca\n0.501428 0.495658 0.124421 Ni\n0.500869 0.501544 0.249011 Ni\n0.501428 0.005230 0.124421 Ni\n0.133140 0.110795 0.536317 Ni\n0.505920 0.491222 0.372903 Ni\n0.843256 0.889200 0.219586 Ni\n0.149676 0.111237 0.781963 Ni\n0.505920 0.011247 0.372903 Ni\n0.499352 0.501595 0.625138 Ni\n0.857084 0.888019 0.466719 Ni\n0.499352 0.998499 0.625138 Ni\n0.499736 0.989253 0.875535 Ni\n0.499736 0.508870 0.875535 Ni\n0.865347 0.886929 0.715199 Ni\n0.499216 0.493935 0.003229 Ni\n0.830780 0.890132 0.972239 Ni\n0.314227 0.256731 0.061617 O\n0.323780 0.241632 0.173239 O\n0.314227 0.682575 0.061617 O\n0.722804 0.271422 0.058588 O\n0.236395 0.758120 0.186841 O\n0.319469 0.258451 0.310117 O\n0.695948 0.288540 0.189518 O\n0.276337 0.229091 0.441369 O\n0.319469 0.681613 0.310117 O\n0.680441 0.763565 0.073107 O\n0.702326 0.257011 0.320913 O\n0.695948 0.757440 0.189518 O\n0.272423 0.220352 0.568011 O\n0.260688 0.781181 0.419237 O\n0.730365 0.269422 0.428095 O\n0.295556 0.231787 0.685218 O\n0.272423 0.735178 0.568011 O\n0.708659 0.764537 0.315567 O\n0.761817 0.234975 0.567058 O\n0.730365 0.787835 0.428095 O\n0.245502 0.765000 0.681124 O\n0.266861 0.212551 0.820628 O\n0.722249 0.266886 0.682374 O\n0.331297 0.251457 0.916447 O\n0.266861 0.738073 0.820628 O\n0.705551 0.767368 0.564928 O\n0.789761 0.223036 0.816042 O\n0.722249 0.781372 0.682374 O\n0.261702 0.721545 0.948802 O\n0.690043 0.288814 0.944009 O\n0.687295 0.767497 0.819428 O\n0.690043 0.745105 0.944009 O\n",
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"formula_full": "Ca8 Ni16 O32",
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{
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"structure_string": "K4 Mn2 V4 O14\n1.0\n5.675855 0.000000 0.000000\n0.000000 8.761273 0.000000\n0.000000 0.000000 8.761273\nK Mn V O\n4 2 4 14\ndirect\n0.510173 0.837149 0.337149 K\n0.489827 0.662851 0.837149 K\n0.489827 0.337149 0.162851 K\n0.510173 0.162851 0.662851 K\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.943187 0.360028 0.860028 V\n0.056813 0.860028 0.639972 V\n0.056813 0.139972 0.360028 V\n0.943187 0.639972 0.139972 V\n0.838582 0.500000 0.000000 O\n0.161418 0.000000 0.500000 O\n0.760369 0.855530 0.644470 O\n0.239631 0.644470 0.144470 O\n0.239631 0.355530 0.855530 O\n0.760369 0.144470 0.355530 O\n0.176784 0.684654 0.587892 O\n0.176784 0.315346 0.412108 O\n0.823216 0.412108 0.684654 O\n0.823216 0.587892 0.315346 O\n0.176784 0.087892 0.184654 O\n0.823216 0.184654 0.912108 O\n0.823216 0.815346 0.087892 O\n0.176784 0.912108 0.815346 O\n",
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"elements": [
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],
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"formula_full": "K4 Mn2 V4 O14",
"formula_reduced": "K2MnV2O7",
"formula_anonymous": "AB2C2D7",
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"updated_at": "2021-11-28T01:35:11.200000Z",
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},
{
"id": "mp-675759",
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"structure_string": "Tm10 Ti6 O27\n1.0\n3.760321 6.330303 0.000000\n-3.760321 6.330303 0.000000\n0.000000 4.501982 11.213964\nTm Ti O\n10 6 27\ndirect\n0.982673 0.510492 0.982210 Tm\n0.510492 0.982673 0.982210 Tm\n0.753034 0.753034 0.245744 Tm\n0.241411 0.241411 0.249171 Tm\n0.234073 0.750290 0.248952 Tm\n0.231765 0.231765 0.758927 Tm\n0.493812 0.493812 0.518839 Tm\n0.750290 0.234073 0.248952 Tm\n0.777682 0.219919 0.752888 Tm\n0.219919 0.777682 0.752888 Tm\n0.503247 0.503247 0.996934 Ti\n0.516316 0.004397 0.500021 Ti\n0.004397 0.516316 0.500021 Ti\n0.003418 0.003418 0.508871 Ti\n0.760696 0.760696 0.720971 Ti\n0.007104 0.007104 0.016194 Ti\n0.847813 0.847813 0.029430 O\n0.510939 0.069686 0.339787 O\n0.069686 0.510939 0.339787 O\n0.817640 0.284781 0.047155 O\n0.932055 0.932055 0.200881 O\n0.832766 0.832766 0.533423 O\n0.438288 0.438288 0.169525 O\n0.261158 0.261158 0.564528 O\n0.223141 0.637006 0.445124 O\n0.112499 0.545800 0.771855 O\n0.284781 0.817640 0.047155 O\n0.058808 0.058808 0.341091 O\n0.274006 0.888463 0.544091 O\n0.545800 0.112499 0.771855 O\n0.447449 0.916931 0.183677 O\n0.637006 0.223141 0.445124 O\n0.593759 0.265392 0.933930 O\n0.921528 0.921528 0.690571 O\n0.888463 0.274006 0.544091 O\n0.674206 0.674206 0.447547 O\n0.916931 0.447449 0.183677 O\n0.675714 0.675714 0.903224 O\n0.857070 0.492179 0.687255 O\n0.047511 0.047511 0.836853 O\n0.265392 0.593759 0.933930 O\n0.195585 0.195585 0.955885 O\n0.492179 0.857070 0.687255 O\n",
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"volume": 533.8737545933604,
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"formula_full": "Tm10 Ti6 O27",
"formula_reduced": "Tm10Ti6O27",
"formula_anonymous": "A6B10C27",
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"updated_at": "2021-11-28T01:35:12.270000Z",
"spacegroup": 8
},
{
"id": "mp-1077021",
"created_at": "2022-09-04T14:41:11.652900Z",
"structure_string": "Ti2 S4\n1.0\n1.674076 -2.899585 0.000000\n1.674076 2.899585 0.000000\n0.000000 0.000000 12.959020\nTi S\n2 4\ndirect\n0.333333 0.666667 0.250000 Ti\n0.666667 0.333333 0.750000 Ti\n0.333333 0.666667 0.866156 S\n0.666667 0.333333 0.133844 S\n0.666667 0.333333 0.366156 S\n0.333333 0.666667 0.633844 S\n",
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"elements": [
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"S"
],
"chemical_system": "S-Ti",
"density": 2.956462074706399,
"density_atomic": 0.047691181294953436,
"volume": 125.80942298099262,
"volume_molar": 12.627367568765273,
"formula_full": "Ti2 S4",
"formula_reduced": "TiS2",
"formula_anonymous": "AB2",
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"energy_per_atom": -6.8558696066666664,
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"updated_at": "2021-11-28T01:35:16.870000Z",
"spacegroup": 194
}
]
}