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{
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"results": [
{
"id": "mp-771160",
"created_at": "2022-09-04T14:40:31.612194Z",
"structure_string": "Rb8 Mg4 H16\n1.0\n8.249618 0.000000 0.000000\n0.000000 8.770290 0.000000\n0.000000 0.000000 10.636015\nRb Mg H\n8 4 16\ndirect\n0.750000 0.989388 0.239219 Rb\n0.250000 0.243747 0.166768 Rb\n0.750000 0.256253 0.666768 Rb\n0.250000 0.510612 0.739219 Rb\n0.750000 0.489388 0.260781 Rb\n0.250000 0.743747 0.333232 Rb\n0.750000 0.756253 0.833232 Rb\n0.250000 0.010612 0.760781 Rb\n0.250000 0.240901 0.514037 Mg\n0.750000 0.259099 0.014037 Mg\n0.250000 0.740901 0.985963 Mg\n0.750000 0.759099 0.485963 Mg\n0.250000 0.049943 0.442108 H\n0.750000 0.093617 0.908028 H\n0.583804 0.243510 0.135171 H\n0.916196 0.243510 0.135171 H\n0.083804 0.256490 0.635171 H\n0.416196 0.256490 0.635171 H\n0.250000 0.406383 0.408028 H\n0.750000 0.450057 0.942108 H\n0.250000 0.549943 0.057892 H\n0.750000 0.593617 0.591972 H\n0.583804 0.743510 0.364829 H\n0.916196 0.743510 0.364829 H\n0.083804 0.756490 0.864829 H\n0.416196 0.756490 0.864829 H\n0.250000 0.906383 0.091972 H\n0.750000 0.950057 0.557892 H\n",
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"volume": 769.5320886358376,
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"formula_full": "Rb8 Mg4 H16",
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"spacegroup": 62
},
{
"id": "mp-1147648",
"created_at": "2022-09-04T14:40:32.606716Z",
"structure_string": "Sr2 Co1 Se1 O2\n1.0\n4.041310 0.000000 0.000000\n0.000000 4.041310 0.000000\n0.000000 0.000000 6.942435\nSr Co Se O\n2 1 1 2\ndirect\n0.500000 0.500000 0.739598 Sr\n0.500000 0.500000 0.260402 Sr\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Se\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 6,
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"elements": [
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"Se",
"O"
],
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"density": 5.054499594673226,
"density_atomic": 0.05291698564371724,
"volume": 113.38514329590072,
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"formula_full": "Sr2 Co1 Se1 O2",
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"formula_anonymous": "ABC2D2",
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"updated_at": "2021-11-28T01:34:55.741000Z",
"spacegroup": 123
},
{
"id": "mp-1192413",
"created_at": "2022-09-04T14:40:31.399205Z",
"structure_string": "Cs2 In2 Te6 O16\n1.0\n-5.924546 0.000000 0.000000\n2.755874 7.459087 0.000000\n-0.122559 -2.229570 -11.275308\nCs In Te O\n2 2 6 16\ndirect\n0.819008 0.110137 0.161429 Cs\n0.180992 0.889863 0.838571 Cs\n0.500000 0.500000 0.000000 In\n0.000000 0.500000 0.500000 In\n0.218264 0.988189 0.420800 Te\n0.781736 0.011811 0.579200 Te\n0.076361 0.674846 0.152603 Te\n0.923639 0.325154 0.847397 Te\n0.513739 0.523887 0.334654 Te\n0.486261 0.476113 0.665346 Te\n0.184400 0.743366 0.422831 O\n0.815600 0.256634 0.577169 O\n0.232171 0.925593 0.234064 O\n0.767829 0.074407 0.765936 O\n0.885242 0.963748 0.397810 O\n0.114758 0.036252 0.602190 O\n0.294365 0.686725 0.030206 O\n0.705635 0.313275 0.969794 O\n0.836204 0.722217 0.071062 O\n0.163796 0.277783 0.928938 O\n0.406453 0.423321 0.173228 O\n0.593547 0.576679 0.826772 O\n0.239810 0.372045 0.402228 O\n0.760190 0.627955 0.597772 O\n0.725539 0.395971 0.351348 O\n0.274461 0.604029 0.648652 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
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"In",
"Te",
"O"
],
"chemical_system": "Cs-In-O-Te",
"density": 5.055640626774011,
"density_atomic": 0.05218001330206692,
"volume": 498.27507420298235,
"volume_molar": 11.54108705403771,
"formula_full": "Cs2 In2 Te6 O16",
"formula_reduced": "CsInTe3O8",
"formula_anonymous": "ABC3D8",
"energy": -149.89258783999998,
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"updated_at": "2021-11-28T01:34:51.088000Z",
"spacegroup": 2
},
{
"id": "mp-1019277",
"created_at": "2022-09-04T14:40:31.409559Z",
"structure_string": "Sr2 Hg2 Pb2\n1.0\n2.562797 -4.438894 0.000000\n2.562797 4.438894 0.000000\n0.000000 0.000000 8.299719\nSr Hg Pb\n2 2 2\ndirect\n0.000000 0.000000 0.665362 Sr\n0.000000 0.000000 0.165362 Sr\n0.666667 0.333333 0.474356 Hg\n0.333333 0.666667 0.974356 Hg\n0.666667 0.333333 0.880282 Pb\n0.333333 0.666667 0.380282 Pb\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Hg-Pb-Sr",
"density": 8.712875253115888,
"density_atomic": 0.03177378003071218,
"volume": 188.8349448570635,
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"formula_full": "Sr2 Hg2 Pb2",
"formula_reduced": "SrHgPb",
"formula_anonymous": "ABC",
"energy": -14.20817873,
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"band_gap": 0.0,
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"total_magnetization": 1.56e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.366000Z",
"spacegroup": 186
},
{
"id": "mp-1197319",
"created_at": "2022-09-04T14:40:31.474410Z",
"structure_string": "Al8 Bi28 Ru4 Br8 Cl32\n1.0\n18.455601 0.000000 0.000000\n0.000000 10.055950 0.000000\n0.000000 5.192154 14.243039\nAl Bi Ru Br Cl\n8 28 4 8 32\ndirect\n0.320875 0.358397 0.943318 Al\n0.179125 0.358397 0.443318 Al\n0.679125 0.641603 0.056682 Al\n0.820875 0.641603 0.556682 Al\n0.368973 0.677867 0.154704 Al\n0.131027 0.677867 0.654704 Al\n0.631027 0.322133 0.845296 Al\n0.868973 0.322133 0.345296 Al\n0.904401 0.144305 0.029513 Bi\n0.595599 0.144305 0.529513 Bi\n0.095599 0.855695 0.970487 Bi\n0.404401 0.855695 0.470487 Bi\n0.928960 0.788400 0.076723 Bi\n0.571040 0.788400 0.576723 Bi\n0.071040 0.211600 0.923277 Bi\n0.428960 0.211600 0.423277 Bi\n0.181883 0.014105 0.142177 Bi\n0.318117 0.014105 0.642177 Bi\n0.818117 0.985895 0.857823 Bi\n0.681883 0.985895 0.357823 Bi\n0.094750 0.736875 0.237291 Bi\n0.405250 0.736875 0.737291 Bi\n0.905250 0.263125 0.762709 Bi\n0.594750 0.263125 0.262709 Bi\n0.970132 0.912008 0.276242 Bi\n0.529868 0.912008 0.776242 Bi\n0.029868 0.087992 0.723758 Bi\n0.470132 0.087992 0.223758 Bi\n0.057572 0.187526 0.187677 Bi\n0.442428 0.187526 0.687677 Bi\n0.942428 0.812474 0.812323 Bi\n0.557572 0.812474 0.312323 Bi\n0.128476 0.943001 0.354918 Bi\n0.371524 0.943001 0.854918 Bi\n0.871524 0.056999 0.645082 Bi\n0.628476 0.056999 0.145082 Bi\n0.033551 0.989153 0.089223 Ru\n0.466449 0.989153 0.589223 Ru\n0.966449 0.010847 0.910777 Ru\n0.533551 0.010847 0.410777 Ru\n0.805311 0.923434 0.145120 Br\n0.694689 0.923434 0.645120 Br\n0.194689 0.076566 0.854880 Br\n0.305311 0.076566 0.354880 Br\n0.039686 0.570934 0.087521 Br\n0.460314 0.570934 0.587521 Br\n0.960314 0.429066 0.912479 Br\n0.539686 0.429066 0.412479 Br\n0.402402 0.500034 0.961643 Cl\n0.097598 0.500034 0.461643 Cl\n0.597598 0.499966 0.038357 Cl\n0.902402 0.499966 0.538357 Cl\n0.351650 0.139011 0.016111 Cl\n0.148350 0.139011 0.516111 Cl\n0.648350 0.860989 0.983889 Cl\n0.851650 0.860989 0.483889 Cl\n0.313020 0.397684 0.794684 Cl\n0.186980 0.397684 0.294684 Cl\n0.686980 0.602316 0.205316 Cl\n0.813020 0.602316 0.705316 Cl\n0.217371 0.387419 0.002630 Cl\n0.282629 0.387419 0.502630 Cl\n0.782629 0.612581 0.997370 Cl\n0.717371 0.612581 0.497370 Cl\n0.273649 0.728346 0.065264 Cl\n0.226351 0.728346 0.565264 Cl\n0.726351 0.271654 0.934736 Cl\n0.773649 0.271654 0.434736 Cl\n0.459824 0.795830 0.076054 Cl\n0.040176 0.795830 0.576054 Cl\n0.540176 0.204170 0.923946 Cl\n0.959824 0.204170 0.423946 Cl\n0.392250 0.454289 0.205779 Cl\n0.107750 0.454289 0.705779 Cl\n0.607750 0.545711 0.794221 Cl\n0.892250 0.545711 0.294221 Cl\n0.348331 0.751037 0.271625 Cl\n0.151669 0.751037 0.771625 Cl\n0.651669 0.248963 0.728375 Cl\n0.848331 0.248963 0.228375 Cl\n",
"nsites": 80,
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"elements": [
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"Bi",
"Ru",
"Br",
"Cl"
],
"chemical_system": "Al-Bi-Br-Cl-Ru",
"density": 5.179671345689993,
"density_atomic": 0.03026467578504186,
"volume": 2643.34568023159,
"volume_molar": 19.898249704615733,
"formula_full": "Al8 Bi28 Ru4 Br8 Cl32",
"formula_reduced": "Al2Bi7Ru(BrCl4)2",
"formula_anonymous": "AB2C2D7E8",
"energy": -336.85306224,
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"updated_at": "2021-11-28T01:35:02.635000Z",
"spacegroup": 14
},
{
"id": "mp-11726",
"created_at": "2022-09-04T14:40:31.484646Z",
"structure_string": "La2 Si8 Ni18\n1.0\n-3.922778 3.922778 5.718311\n3.922778 -3.922778 5.718311\n3.922778 3.922778 -5.718311\nLa Si Ni\n2 8 18\ndirect\n0.750000 0.750000 0.000000 La\n0.250000 0.250000 0.000000 La\n0.447006 0.947006 0.159440 Si\n0.212434 0.712434 0.159440 Si\n0.712434 0.552994 0.500000 Si\n0.947006 0.787566 0.500000 Si\n0.287566 0.447006 0.500000 Si\n0.787566 0.287566 0.840560 Si\n0.552994 0.052994 0.840560 Si\n0.052994 0.212434 0.500000 Si\n0.568798 0.704254 0.273052 Ni\n0.795746 0.931202 0.726948 Ni\n0.315742 0.815742 0.761844 Ni\n0.815742 0.053898 0.500000 Ni\n0.431202 0.295746 0.726948 Ni\n0.184258 0.946102 0.500000 Ni\n0.446102 0.684258 0.500000 Ni\n0.946102 0.446102 0.761844 Ni\n0.684258 0.184258 0.238156 Ni\n0.053898 0.553898 0.238156 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.295746 0.568798 0.864545 Ni\n0.931202 0.204254 0.135455 Ni\n0.068798 0.795746 0.864545 Ni\n0.204254 0.068798 0.273052 Ni\n0.553898 0.315742 0.500000 Ni\n0.704254 0.431202 0.135455 Ni\n",
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"volume": 351.9777613960828,
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"formula_full": "La2 Si8 Ni18",
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"updated_at": "2021-11-28T01:35:02.992000Z",
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},
{
"id": "mp-1519937",
"created_at": "2022-09-04T14:40:31.508120Z",
"structure_string": "Sr4 Nd4 Eu4 Nb4 O24\n1.0\n8.518851 0.000000 0.000000\n0.000000 8.487829 0.000000\n0.000000 0.000000 8.495129\nSr Nd Eu Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.250000 0.250000 0.250000 Nd\n0.750000 0.750000 0.250000 Nd\n0.750000 0.250000 0.750000 Nd\n0.250000 0.750000 0.750000 Nd\n0.500000 0.500000 0.000000 Eu\n-0.000000 -0.000000 0.500000 Eu\n-0.000000 -0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.980680 0.200168 0.290576 O\n0.019320 0.799832 0.290576 O\n0.019320 0.200168 0.709424 O\n0.980680 0.799832 0.709424 O\n0.289456 0.980324 0.201305 O\n0.289456 0.019676 0.798695 O\n0.710544 0.019676 0.201305 O\n0.710544 0.980324 0.798695 O\n0.201455 0.289577 0.980496 O\n0.798545 0.289577 0.019504 O\n0.201455 0.710423 0.019504 O\n0.798545 0.710423 0.980496 O\n0.519320 0.299832 0.209424 O\n0.480680 0.700168 0.209424 O\n0.480680 0.299832 0.790576 O\n0.519320 0.700168 0.790576 O\n0.210544 0.519676 0.298695 O\n0.210544 0.480324 0.701305 O\n0.789456 0.480324 0.298695 O\n0.789456 0.519676 0.701305 O\n0.298545 0.210423 0.519504 O\n0.701455 0.210423 0.480496 O\n0.298545 0.789577 0.480496 O\n0.701455 0.789577 0.519504 O\n",
"nsites": 40,
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"density": 6.193133962428341,
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"formula_full": "Sr4 Nd4 Eu4 Nb4 O24",
"formula_reduced": "SrNdEuNbO6",
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"energy": -359.48920097,
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"spacegroup": 48
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{
"id": "mp-1026608",
"created_at": "2022-09-04T14:40:31.652524Z",
"structure_string": "Rb1 Mg14 Bi1\n1.0\n6.569803 0.000000 0.000000\n-3.284901 5.689615 -0.000000\n0.000000 0.000000 10.916809\nRb Mg Bi\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Rb\n0.171338 0.835668 0.125000 Mg\n0.163236 0.831618 0.625000 Mg\n0.664332 0.328662 0.125000 Mg\n0.668382 0.336764 0.625000 Mg\n0.664332 0.835668 0.125000 Mg\n0.668382 0.831618 0.625000 Mg\n0.339034 0.160966 0.381746 Mg\n0.339034 0.160966 0.868254 Mg\n0.339034 0.678070 0.381746 Mg\n0.339034 0.678070 0.868254 Mg\n0.821930 0.160966 0.381746 Mg\n0.821930 0.160966 0.868254 Mg\n0.833333 0.666667 0.370618 Mg\n0.833333 0.666667 0.879382 Mg\n0.166667 0.333333 0.625000 Bi\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "Rb1 Mg14 Bi1",
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"spacegroup": 187
},
{
"id": "mp-1096162",
"created_at": "2022-09-04T14:40:31.663083Z",
"structure_string": "Mg2 Cd1 Ga1\n1.0\n-5.520032 5.951147 8.421434\n5.520032 -5.951147 8.421434\n5.520032 5.951147 -8.421434\nMg Cd Ga\n2 1 1\ndirect\n0.000000 0.245625 0.245625 Mg\n0.000000 0.754375 0.754375 Mg\n0.000000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Ga\n",
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],
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"density": 0.34625113078598735,
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"volume": 1106.5940074008754,
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"formula_full": "Mg2 Cd1 Ga1",
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},
{
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"structure_string": "Li1 V1 Bi1\n1.0\n-3.136457 -3.136457 0.000000\n-3.136457 0.000000 -3.136457\n0.000000 -3.136457 -3.136457\nLi V Bi\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Bi\n",
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"elements": [
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],
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"volume": 61.70892902992567,
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"formula_full": "Li1 V1 Bi1",
"formula_reduced": "LiVBi",
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"updated_at": "2021-11-28T01:35:06.987000Z",
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},
{
"id": "mp-1047046",
"created_at": "2022-09-04T14:40:31.402347Z",
"structure_string": "Ba2 Tl2 Mo4 O12\n1.0\n1.949565 22.268185 0.000000\n-1.949565 22.268185 0.000000\n0.000000 0.338423 3.895239\nBa Tl Mo O\n2 2 4 12\ndirect\n0.168951 0.168951 0.826221 Ba\n0.841058 0.841058 0.152490 Ba\n0.728096 0.728096 0.250758 Tl\n0.280896 0.280896 0.655346 Tl\n0.534699 0.534699 0.473219 Mo\n0.396661 0.396661 0.599698 Mo\n0.615617 0.615617 0.380726 Mo\n0.463329 0.463329 0.538074 Mo\n0.387296 0.387296 0.108765 O\n0.536421 0.536421 0.971494 O\n0.234576 0.234576 0.827733 O\n0.963482 0.963482 0.537986 O\n0.780896 0.780896 0.315869 O\n0.113987 0.113987 0.382769 O\n0.614464 0.614464 0.882102 O\n0.328887 0.328887 0.677091 O\n0.893191 0.893191 0.601962 O\n0.036615 0.036615 0.471130 O\n0.463208 0.463208 0.038170 O\n0.659968 0.659968 0.337178 O\n",
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"elements": [
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"chemical_system": "Ba-Mo-O-Tl",
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"volume": 338.2101567024145,
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"formula_full": "Ba2 Tl2 Mo4 O12",
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},
{
"id": "mp-1026762",
"created_at": "2022-09-04T14:40:29.983191Z",
"structure_string": "La1 Mg14 Ga1\n1.0\n6.581977 0.124286 0.000000\n-3.183353 5.513729 0.000000\n0.000000 0.000000 10.353472\nLa Mg Ga\n1 14 1\ndirect\n0.144247 0.322123 0.125000 La\n0.166239 0.333119 0.625000 Mg\n0.159536 0.829767 0.625000 Mg\n0.640302 0.312685 0.125000 Mg\n0.666658 0.339158 0.625000 Mg\n0.640302 0.827615 0.125000 Mg\n0.666658 0.827498 0.625000 Mg\n0.339297 0.166133 0.382850 Mg\n0.339297 0.166133 0.867150 Mg\n0.339297 0.673165 0.382850 Mg\n0.339297 0.673165 0.867150 Mg\n0.828103 0.164052 0.387981 Mg\n0.828103 0.164052 0.862019 Mg\n0.849159 0.674580 0.356112 Mg\n0.849159 0.674580 0.893888 Mg\n0.204348 0.852174 0.125000 Ga\n",
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"elements": [
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],
"chemical_system": "Ga-La-Mg",
"density": 2.3996299938818337,
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"volume": 379.83662287764014,
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"formula_full": "La1 Mg14 Ga1",
"formula_reduced": "LaMg14Ga",
"formula_anonymous": "ABC14",
"energy": -30.81403399,
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"total_magnetization": 6.45e-05,
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"updated_at": "2021-11-28T01:34:49.557000Z",
"spacegroup": 38
}
]
}