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{
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"results": [
{
"id": "mp-1235624",
"created_at": "2022-09-04T14:47:25.248236Z",
"structure_string": "Li1 Al2 Cu2 O6\n1.0\n3.037194 0.000000 0.000000\n-1.518596 2.630287 0.000000\n0.000000 0.000000 13.313027\nLi Al Cu O\n1 2 2 6\ndirect\n0.666667 0.333333 0.139446 Li\n0.000000 0.000000 0.525542 Al\n0.000000 0.000000 0.962001 Al\n0.666665 0.333332 0.744051 Cu\n0.333334 0.666668 0.305011 Cu\n0.333334 0.666668 0.454997 O\n0.666665 0.333332 0.896566 O\n0.666665 0.333332 0.593365 O\n0.333334 0.666668 0.037734 O\n0.000000 0.000000 0.236856 O\n0.000000 0.000000 0.747289 O\n",
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"volume": 106.35367088852938,
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"formula_full": "Li1 Al2 Cu2 O6",
"formula_reduced": "LiAl2(CuO3)2",
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},
{
"id": "mp-1174826",
"created_at": "2022-09-04T14:47:24.422418Z",
"structure_string": "Li6 Mn3 Co1 O10\n1.0\n7.383010 2.508022 0.000000\n-7.383010 2.508022 0.000000\n0.000000 1.669660 4.826023\nLi Mn Co O\n6 3 1 10\ndirect\n0.104104 0.895896 0.500000 Li\n0.709774 0.290226 0.500000 Li\n0.303565 0.696435 0.500000 Li\n0.895196 0.104804 0.500000 Li\n0.497653 0.502347 0.500000 Li\n0.804579 0.195421 0.000000 Li\n0.998835 0.001165 0.000000 Mn\n0.206104 0.793896 0.000000 Mn\n0.605035 0.394965 0.000000 Mn\n0.397911 0.602089 0.000000 Co\n0.761221 0.740667 0.774700 O\n0.347163 0.141314 0.779963 O\n0.941566 0.550874 0.781501 O\n0.512246 0.925339 0.763710 O\n0.139756 0.315746 0.763593 O\n0.449126 0.058434 0.218499 O\n0.074661 0.487754 0.236290 O\n0.684254 0.860244 0.236407 O\n0.259333 0.238779 0.225300 O\n0.858686 0.652837 0.220037 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 3.952296033543334,
"density_atomic": 0.11190405246631513,
"volume": 178.72453730860474,
"volume_molar": 5.3815216046914465,
"formula_full": "Li6 Mn3 Co1 O10",
"formula_reduced": "Li6Mn3CoO10",
"formula_anonymous": "AB3C6D10",
"energy": -136.0068449,
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"updated_at": "2021-11-28T01:38:01.025000Z",
"spacegroup": 5
},
{
"id": "mp-1192820",
"created_at": "2022-09-04T14:47:24.426422Z",
"structure_string": "Mn4 Sb6 I6 O10\n1.0\n-6.162766 0.023407 -2.096670\n-0.179146 10.216553 1.477402\n6.248305 -0.268638 -8.521408\nMn Sb I O\n4 6 6 10\ndirect\n0.729446 0.421896 0.001551 Mn\n0.255612 0.301591 0.737652 Mn\n0.271289 0.578249 0.998438 Mn\n0.744242 0.698852 0.262792 Mn\n0.223140 0.840638 0.225530 Sb\n0.776638 0.159240 0.774352 Sb\n0.234381 0.278530 0.075023 Sb\n0.765726 0.721317 0.924930 Sb\n0.285659 0.561407 0.329101 Sb\n0.713894 0.438396 0.670731 Sb\n0.739448 0.413105 0.296601 I\n0.260525 0.587075 0.703468 I\n0.760174 0.962544 0.183625 I\n0.240010 0.037582 0.816407 I\n0.680975 0.784766 0.532858 I\n0.319212 0.215359 0.467170 I\n0.132888 0.456754 0.139498 O\n0.866892 0.543046 0.860415 O\n0.346048 0.377754 0.957220 O\n0.654035 0.622312 0.042856 O\n0.406467 0.674936 0.217087 O\n0.593416 0.324955 0.782952 O\n0.087367 0.750990 0.032682 O\n0.912777 0.248806 0.967202 O\n0.078365 0.710594 0.305410 O\n0.921372 0.289307 0.694450 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 4.652797565799614,
"density_atomic": 0.03892194286506439,
"volume": 668.003652596107,
"volume_molar": 15.472353938953447,
"formula_full": "Mn4 Sb6 I6 O10",
"formula_reduced": "Mn2Sb3I3O5",
"formula_anonymous": "A2B3C3D5",
"energy": -160.01912588,
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"updated_at": "2021-11-28T01:38:00.935000Z",
"spacegroup": 2
},
{
"id": "mp-1247015",
"created_at": "2022-09-04T14:47:24.431522Z",
"structure_string": "Fe4 Ni2 N4\n1.0\n0.000000 -2.746003 0.000000\n-2.800379 0.000000 0.000000\n0.000000 0.000000 -11.826329\nFe Ni N\n4 2 4\ndirect\n0.750000 0.727616 0.069949 Fe\n0.750000 0.727616 0.430051 Fe\n0.250000 0.272384 0.930051 Fe\n0.250000 0.272384 0.569949 Fe\n0.750000 0.795212 0.750000 Ni\n0.250000 0.204788 0.250000 Ni\n0.750000 0.764537 0.595812 N\n0.750000 0.764537 0.904188 N\n0.250000 0.235463 0.404188 N\n0.250000 0.235463 0.095812 N\n",
"nsites": 10,
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"elements": [
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"Ni",
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],
"chemical_system": "Fe-N-Ni",
"density": 7.2451266217323305,
"density_atomic": 0.10995936515904838,
"volume": 90.94268583249561,
"volume_molar": 5.476696551757465,
"formula_full": "Fe4 Ni2 N4",
"formula_reduced": "Fe2NiN2",
"formula_anonymous": "AB2C2",
"energy": -78.80268635,
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"updated_at": "2021-11-28T01:38:10.908000Z",
"spacegroup": 59
},
{
"id": "mp-754138",
"created_at": "2022-09-04T14:47:24.442198Z",
"structure_string": "Cs2 Dy2 O4\n1.0\n1.780858 -3.084536 0.000000\n1.780858 3.084536 0.000000\n0.000000 0.000000 13.749720\nCs Dy O\n2 2 4\ndirect\n0.333333 0.666667 0.750000 Cs\n0.666667 0.333333 0.250000 Cs\n0.000000 0.000000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.333333 0.666667 0.417782 O\n0.333333 0.666667 0.082218 O\n0.666667 0.333333 0.582218 O\n0.666667 0.333333 0.917782 O\n",
"nsites": 8,
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"elements": [
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"Dy",
"O"
],
"chemical_system": "Cs-Dy-O",
"density": 7.198142225691579,
"density_atomic": 0.05295988119523208,
"volume": 151.05774067937733,
"volume_molar": 11.371137215734853,
"formula_full": "Cs2 Dy2 O4",
"formula_reduced": "CsDyO2",
"formula_anonymous": "ABC2",
"energy": -54.53123867,
"energy_per_atom": -6.81640483375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:03.429000Z",
"spacegroup": 194
},
{
"id": "mp-1222387",
"created_at": "2022-09-04T14:47:24.478347Z",
"structure_string": "Lu4 Al4 Fe4\n1.0\n2.650218 -4.606589 0.000000\n2.650218 4.606589 0.000000\n0.000000 0.000000 8.460677\nLu Al Fe\n4 4 4\ndirect\n0.333036 0.666964 0.184293 Lu\n0.662970 0.337030 0.300052 Lu\n0.662970 0.337030 0.699948 Lu\n0.333036 0.666964 0.815707 Lu\n0.834737 0.165263 0.000000 Al\n0.163374 0.327019 0.500000 Al\n0.672981 0.836626 0.500000 Al\n0.164846 0.835154 0.500000 Al\n0.006628 0.993372 0.239041 Fe\n0.006628 0.993372 0.760959 Fe\n0.830389 0.671708 0.000000 Fe\n0.328292 0.169611 0.000000 Fe\n",
"nsites": 12,
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"elements": [
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"Al",
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],
"chemical_system": "Al-Fe-Lu",
"density": 8.288671731978054,
"density_atomic": 0.05808781884728112,
"volume": 206.58375952364884,
"volume_molar": 10.367303988178367,
"formula_full": "Lu4 Al4 Fe4",
"formula_reduced": "LuAlFe",
"formula_anonymous": "ABC",
"energy": -71.0242496,
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"updated_at": "2021-11-28T01:38:10.340000Z",
"spacegroup": 38
},
{
"id": "mp-1029756",
"created_at": "2022-09-04T14:47:24.492769Z",
"structure_string": "K12 B4 N8\n1.0\n8.817155 0.000000 0.000000\n0.000000 6.500289 0.000000\n0.000000 3.290123 8.463050\nK B N\n12 4 8\ndirect\n0.043187 0.747330 0.991697 K\n0.543187 0.252670 0.508303 K\n0.956813 0.252670 0.008303 K\n0.456813 0.747330 0.491697 K\n0.468855 0.763065 0.882324 K\n0.968855 0.236935 0.617676 K\n0.531145 0.236935 0.117676 K\n0.031145 0.763065 0.382324 K\n0.295099 0.255203 0.813578 K\n0.795099 0.744797 0.686422 K\n0.704901 0.744797 0.186422 K\n0.204901 0.255203 0.313578 K\n0.176740 0.788467 0.678464 B\n0.676740 0.211533 0.821536 B\n0.823260 0.211533 0.321536 B\n0.323260 0.788467 0.178464 B\n0.091933 0.600590 0.724316 N\n0.591933 0.399410 0.775684 N\n0.908067 0.399410 0.275684 N\n0.408067 0.600590 0.224316 N\n0.261682 0.976178 0.633191 N\n0.761682 0.023822 0.866809 N\n0.738318 0.023822 0.366809 N\n0.238318 0.976178 0.133191 N\n",
"nsites": 24,
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"elements": [
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],
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"density": 2.1378519995888303,
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"volume": 485.05171873470204,
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"formula_full": "K12 B4 N8",
"formula_reduced": "K3BN2",
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"energy": -119.79109591000002,
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{
"id": "mp-757159",
"created_at": "2022-09-04T14:47:24.501224Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.373684 0.000000 0.000000\n0.000000 8.852399 0.000000\n0.000000 2.708296 8.513954\nLi Si Bi O\n4 4 4 16\ndirect\n0.330731 0.132336 0.216961 Li\n0.826212 0.643839 0.375391 Li\n0.669269 0.132336 0.716961 Li\n0.173788 0.643839 0.875391 Li\n0.683669 0.751037 0.993767 Si\n0.792343 0.257715 0.346883 Si\n0.316331 0.751037 0.493767 Si\n0.207657 0.257715 0.846883 Si\n0.842182 0.036201 0.072039 Bi\n0.322333 0.503657 0.256293 Bi\n0.157818 0.036201 0.572039 Bi\n0.677667 0.503657 0.756293 Bi\n0.242290 0.111925 0.014938 O\n0.390355 0.698755 0.023720 O\n0.646835 0.226774 0.199331 O\n0.103277 0.254632 0.327034 O\n0.809004 0.761439 0.159520 O\n0.694950 0.430428 0.364442 O\n0.757710 0.111925 0.514938 O\n0.176943 0.617787 0.426517 O\n0.267953 0.934676 0.376963 O\n0.609645 0.698755 0.523720 O\n0.353165 0.226774 0.699331 O\n0.896723 0.254632 0.827034 O\n0.190996 0.761439 0.659520 O\n0.305050 0.430428 0.864442 O\n0.823057 0.617787 0.926517 O\n0.732047 0.934676 0.876963 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.0512835325760435,
"density_atomic": 0.06913430915343355,
"volume": 405.0087480856729,
"volume_molar": 8.710784607154654,
"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
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"updated_at": "2021-11-28T01:38:09.117000Z",
"spacegroup": 7
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{
"id": "mp-1233788",
"created_at": "2022-09-04T14:47:24.576895Z",
"structure_string": "Mg1 Si6 O12\n1.0\n4.538382 0.101505 2.808209\n2.538731 7.064616 2.172652\n1.250615 -0.973092 9.472244\nMg Si O\n1 6 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.478128 0.281723 0.302507 Si\n0.285603 0.041132 0.164417 Si\n0.521872 0.718277 0.697493 Si\n0.714397 0.958868 0.835583 Si\n0.908052 0.282782 0.717976 Si\n0.091948 0.717218 0.282024 Si\n0.623750 0.501918 0.750121 O\n0.756035 0.140190 0.711549 O\n0.376250 0.498082 0.249879 O\n0.243965 0.859810 0.288451 O\n0.272869 0.263987 0.514669 O\n0.966295 0.219702 0.866902 O\n0.092434 0.820972 0.802204 O\n0.576220 0.848602 0.784802 O\n0.907566 0.179028 0.197796 O\n0.423780 0.151398 0.215198 O\n0.033705 0.780298 0.133098 O\n0.727131 0.736013 0.485331 O\n",
"nsites": 19,
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],
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"density": 2.287184020634477,
"density_atomic": 0.06800774258410265,
"volume": 279.3799540766025,
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"formula_full": "Mg1 Si6 O12",
"formula_reduced": "Mg(SiO2)6",
"formula_anonymous": "AB6C12",
"energy": -150.53607363,
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"spacegroup": 2
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{
"id": "mp-22327",
"created_at": "2022-09-04T14:47:24.722310Z",
"structure_string": "Pu4 Ga12\n1.0\n9.730671 -3.076552 0.000000\n9.730671 3.076552 0.000000\n8.757956 0.000000 5.239212\nPu Ga\n4 12\ndirect\n0.711104 0.711104 0.711104 Pu\n0.288896 0.288896 0.288896 Pu\n0.872005 0.872005 0.872005 Pu\n0.127995 0.127995 0.127995 Pu\n0.208312 0.208312 0.709192 Ga\n0.709192 0.208312 0.208312 Ga\n0.208312 0.709192 0.208312 Ga\n0.791688 0.290808 0.791688 Ga\n0.154352 0.610421 0.610421 Ga\n0.610421 0.610421 0.154352 Ga\n0.610421 0.154352 0.610421 Ga\n0.389579 0.845648 0.389579 Ga\n0.845648 0.389579 0.389579 Ga\n0.389579 0.389579 0.845648 Ga\n0.290808 0.791688 0.791688 Ga\n0.791688 0.791688 0.290808 Ga\n",
"nsites": 16,
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"density": 9.59547029599014,
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"formula_full": "Pu4 Ga12",
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{
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"elements": [
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},
{
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"formula_full": "Si4 H24 N8 F24",
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"updated_at": "2021-11-28T01:38:02.322000Z",
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}
]
}