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{
"id": "mp-1183221",
"created_at": "2022-09-04T14:44:02.188212Z",
"structure_string": "B1 Ir1 O3\n1.0\n3.415662 0.000000 0.000000\n0.000000 3.415662 0.000000\n0.000000 0.000000 3.415662\nB Ir O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 B\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "Ag2 Au4 S4\n1.0\n4.454032 0.000000 0.000000\n0.000000 7.172518 0.000000\n0.000000 0.118997 7.287524\nAg Au S\n2 4 4\ndirect\n0.763096 0.353996 0.597858 Ag\n0.236904 0.853996 0.597858 Ag\n0.895957 0.000075 0.247013 Au\n0.104043 0.500075 0.247013 Au\n0.499008 0.255537 0.008212 Au\n0.500992 0.755537 0.008212 Au\n0.170423 0.005612 0.972540 S\n0.264082 0.509780 0.549377 S\n0.735918 0.009780 0.549377 S\n0.829577 0.505612 0.972540 S\n",
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"formula_full": "Ag2 Au4 S4",
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},
{
"id": "mp-1190488",
"created_at": "2022-09-04T14:44:02.487134Z",
"structure_string": "Al8 Cd2 O14\n1.0\n4.488384 6.406594 0.000000\n-4.488384 6.406594 0.000000\n0.000000 1.513673 5.252514\nAl Cd O\n8 2 14\ndirect\n0.924738 0.758199 0.314770 Al\n0.241801 0.075262 0.185230 Al\n0.075262 0.241801 0.685230 Al\n0.758199 0.924738 0.814770 Al\n0.317184 0.440020 0.231827 Al\n0.559980 0.682816 0.268173 Al\n0.682816 0.559980 0.768173 Al\n0.440020 0.317184 0.731827 Al\n0.794471 0.205529 0.250000 Cd\n0.205529 0.794471 0.750000 Cd\n0.528905 0.471095 0.250000 O\n0.471095 0.528905 0.750000 O\n0.949058 0.821780 0.592169 O\n0.178220 0.050942 0.907831 O\n0.050942 0.178220 0.407831 O\n0.821780 0.949058 0.092169 O\n0.133941 0.633935 0.148044 O\n0.366065 0.866059 0.351956 O\n0.866059 0.366065 0.851956 O\n0.633935 0.133941 0.648044 O\n0.252201 0.355794 0.566860 O\n0.644206 0.747799 0.933140 O\n0.747799 0.644206 0.433140 O\n0.355794 0.252201 0.066860 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.653743695644354,
"density_atomic": 0.07945053375809351,
"volume": 302.07474846014054,
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"formula_full": "Al8 Cd2 O14",
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"energy": -175.41884142,
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"spacegroup": 15
},
{
"id": "mp-1215762",
"created_at": "2022-09-04T14:44:02.532001Z",
"structure_string": "Zr3 Ti2 Pb5 O15\n1.0\n2.900727 14.629227 0.000000\n-2.900727 14.629227 0.000000\n0.000000 0.097030 4.265349\nZr Ti Pb O\n3 2 5 15\ndirect\n0.109241 0.109241 0.537256 Zr\n0.902247 0.902247 0.540245 Zr\n0.505893 0.505893 0.537529 Zr\n0.706497 0.706497 0.518066 Ti\n0.302788 0.302788 0.521212 Ti\n0.995881 0.995881 0.986392 Pb\n0.599940 0.599940 0.984551 Pb\n0.204123 0.204123 0.972718 Pb\n0.796363 0.796363 0.976270 Pb\n0.392987 0.392987 0.986106 Pb\n0.116816 0.116816 0.059803 O\n0.713313 0.713313 0.096636 O\n0.308287 0.308287 0.101530 O\n0.910154 0.910154 0.064645 O\n0.513627 0.513627 0.061250 O\n0.803635 0.320602 0.588859 O\n0.420355 0.909578 0.588775 O\n0.008674 0.511974 0.598828 O\n0.587795 0.123544 0.599292 O\n0.197446 0.720038 0.592142 O\n0.320602 0.803635 0.588859 O\n0.909578 0.420355 0.588775 O\n0.511974 0.008674 0.598828 O\n0.123544 0.587795 0.599292 O\n0.720038 0.197446 0.592142 O\n",
"nsites": 25,
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"elements": [
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"O"
],
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"density": 7.547567310511508,
"density_atomic": 0.06906010032105071,
"volume": 362.0035285755235,
"volume_molar": 8.720144818793939,
"formula_full": "Zr3 Ti2 Pb5 O15",
"formula_reduced": "Zr3Ti2(PbO3)5",
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"energy": -203.79319024,
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"updated_at": "2021-11-28T01:36:28.281000Z",
"spacegroup": 8
},
{
"id": "mp-1214883",
"created_at": "2022-09-04T14:44:02.613148Z",
"structure_string": "Al1 S2 N1 O8\n1.0\n2.503529 -4.336239 0.000000\n2.503529 4.336239 0.000000\n0.000000 0.000000 8.362991\nAl S N O\n1 2 1 8\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.196705 S\n0.666667 0.333333 0.803295 S\n0.000000 0.000000 0.500000 N\n0.155401 0.346648 0.134720 O\n0.653352 0.808753 0.134720 O\n0.346648 0.155401 0.865280 O\n0.191247 0.844599 0.134720 O\n0.808753 0.653352 0.865280 O\n0.844599 0.191247 0.865280 O\n0.333333 0.666667 0.370112 O\n0.666667 0.333333 0.629888 O\n",
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"elements": [
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"N",
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],
"chemical_system": "Al-N-O-S",
"density": 2.131861297568313,
"density_atomic": 0.06608817868051967,
"volume": 181.5755894561693,
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"formula_full": "Al1 S2 N1 O8",
"formula_reduced": "AlS2NO8",
"formula_anonymous": "ABC2D8",
"energy": -77.01617976,
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"spacegroup": 150
},
{
"id": "mp-22220",
"created_at": "2022-09-04T14:44:02.975105Z",
"structure_string": "La4 Lu4 O12\n1.0\n5.817996 0.000000 0.000000\n0.000000 6.014465 0.000000\n0.000000 0.000000 8.380784\nLa Lu O\n4 4 12\ndirect\n0.013745 0.951249 0.750000 La\n0.513745 0.548751 0.250000 La\n0.986255 0.048751 0.250000 La\n0.486255 0.451249 0.750000 La\n0.500000 0.000000 0.500000 Lu\n0.000000 0.500000 0.000000 Lu\n0.500000 0.000000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.693168 0.305149 0.062994 O\n0.806832 0.805149 0.062994 O\n0.306832 0.694851 0.937006 O\n0.693168 0.305149 0.437006 O\n0.193168 0.194851 0.562994 O\n0.806832 0.805149 0.437006 O\n0.119769 0.447401 0.250000 O\n0.193168 0.194851 0.937006 O\n0.306832 0.694851 0.562994 O\n0.619769 0.052599 0.750000 O\n0.380231 0.947401 0.250000 O\n0.880231 0.552599 0.750000 O\n",
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"elements": [
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"density": 8.196102960347805,
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"volume": 293.26151098825,
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"formula_full": "La4 Lu4 O12",
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},
{
"id": "mp-1641399",
"created_at": "2022-09-04T14:44:02.188793Z",
"structure_string": "Sr8 La2 Mn10 O26\n1.0\n0.000117 -7.687360 0.000025\n8.942903 -3.843813 -0.009821\n0.033029 3.843653 8.859573\nSr La Mn O\n8 2 10 26\ndirect\n0.538981 0.320549 0.897861 Sr\n0.038367 0.320506 0.897861 Sr\n0.961637 0.679434 0.102112 Sr\n0.461045 0.679382 0.102109 Sr\n0.159522 0.884648 0.701395 Sr\n0.657191 0.884630 0.701372 Sr\n0.342801 0.115394 0.298654 Sr\n0.840478 0.115392 0.298637 Sr\n0.249608 0.500150 0.499998 La\n0.750405 0.499828 0.499984 La\n0.500175 0.999744 0.000090 Mn\n0.707076 0.194639 0.608746 Mn\n0.205212 0.195211 0.605511 Mn\n0.292896 0.805395 0.391215 Mn\n0.794802 0.804810 0.394526 Mn\n0.000011 0.999969 0.000010 Mn\n0.598303 0.604853 0.801647 Mn\n0.096724 0.606216 0.799609 Mn\n0.401757 0.395133 0.198352 Mn\n0.903244 0.393775 0.200377 Mn\n0.243114 0.502981 0.989206 O\n0.756914 0.496899 0.010737 O\n0.636287 0.413889 0.686506 O\n0.131957 0.414193 0.678057 O\n0.363671 0.586182 0.313454 O\n0.868012 0.585859 0.321926 O\n0.464674 0.158878 0.588485 O\n0.965013 0.158969 0.588533 O\n0.034915 0.841108 0.411512 O\n0.535358 0.841214 0.411564 O\n0.857837 0.084944 0.800582 O\n0.357958 0.083089 0.798952 O\n0.142132 0.915090 0.199415 O\n0.642130 0.916824 0.201140 O\n0.556323 0.804731 0.917326 O\n0.054767 0.804623 0.914285 O\n0.443778 0.195224 0.082847 O\n0.945221 0.195389 0.085705 O\n0.433010 0.722518 0.588683 O\n0.939956 0.719383 0.599271 O\n0.566916 0.277584 0.411271 O\n0.059941 0.280748 0.400653 O\n0.347055 0.601448 0.790287 O\n0.841830 0.601392 0.790248 O\n0.158140 0.398622 0.209669 O\n0.652857 0.398560 0.209618 O\n",
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"formula_full": "Sr8 La2 Mn10 O26",
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{
"id": "mp-1221729",
"created_at": "2022-09-04T14:44:02.204666Z",
"structure_string": "Na20 Cu12 O24\n1.0\n-5.405674 0.000000 1.832052\n-0.120015 0.000000 -8.211080\n0.000000 -17.013216 0.000000\nNa Cu O\n20 12 24\ndirect\n0.265660 0.380258 0.631314 Na\n0.765660 0.880258 0.868686 Na\n0.734340 0.619742 0.368686 Na\n0.234340 0.119742 0.131314 Na\n0.215046 0.052651 0.552456 Na\n0.715046 0.552651 0.947544 Na\n0.784954 0.947349 0.447544 Na\n0.284954 0.447349 0.052456 Na\n0.264083 0.380479 0.453377 Na\n0.764083 0.880479 0.046623 Na\n0.735917 0.619521 0.546623 Na\n0.235917 0.119521 0.953377 Na\n0.225150 0.090442 0.769988 Na\n0.725150 0.590442 0.730012 Na\n0.774850 0.909558 0.230012 Na\n0.274850 0.409558 0.269988 Na\n0.220344 0.087721 0.321898 Na\n0.720344 0.587721 0.178102 Na\n0.779656 0.912279 0.678102 Na\n0.279656 0.412279 0.821898 Na\n0.747749 0.257350 0.289852 Cu\n0.247749 0.757350 0.210148 Cu\n0.252251 0.742650 0.710148 Cu\n0.752251 0.242650 0.789852 Cu\n0.734685 0.252403 0.622800 Cu\n0.234685 0.752403 0.877200 Cu\n0.265315 0.747597 0.377200 Cu\n0.765315 0.247597 0.122800 Cu\n0.732538 0.266519 0.456171 Cu\n0.232538 0.766519 0.043829 Cu\n0.267462 0.733481 0.543829 Cu\n0.767462 0.233481 0.956171 Cu\n0.539375 0.313277 0.541631 O\n0.039375 0.813277 0.958369 O\n0.460625 0.686723 0.458369 O\n0.960625 0.186723 0.041631 O\n0.560245 0.299299 0.204930 O\n0.060245 0.799299 0.295070 O\n0.439755 0.700701 0.795070 O\n0.939755 0.200701 0.704930 O\n0.551354 0.301119 0.712104 O\n0.051354 0.801119 0.787896 O\n0.448646 0.698881 0.287896 O\n0.948646 0.198881 0.212104 O\n0.924763 0.200019 0.537856 O\n0.424763 0.700019 0.962144 O\n0.075237 0.799981 0.462144 O\n0.575237 0.299981 0.037856 O\n0.550479 0.319864 0.367373 O\n0.050479 0.819864 0.132627 O\n0.449521 0.680136 0.632627 O\n0.949521 0.180136 0.867373 O\n0.934018 0.210719 0.373733 O\n0.434018 0.710719 0.126267 O\n0.065982 0.789281 0.626267 O\n0.565982 0.289281 0.873733 O\n",
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"volume": 758.8965384077571,
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"formula_full": "Na20 Cu12 O24",
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{
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"structure_string": "Ce1 Al3 Cu1\n1.0\n-2.124401 2.124401 5.262753\n2.124401 -2.124401 5.262753\n2.124401 2.124401 -5.262753\nCe Al Cu\n1 3 1\ndirect\n0.985478 0.985478 0.000000 Ce\n0.391648 0.391648 0.000000 Al\n0.235005 0.735005 0.500000 Al\n0.735005 0.235005 0.500000 Al\n0.617154 0.617154 0.000000 Cu\n",
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{
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"created_at": "2022-09-04T14:44:02.531552Z",
"structure_string": "Ta4 Fe4 Ge4\n1.0\n6.235241 0.000000 0.000000\n0.000000 3.840765 0.000000\n0.000000 0.000000 7.118953\nTa Fe Ge\n4 4 4\ndirect\n0.015852 0.250000 0.188610 Ta\n0.515852 0.250000 0.311390 Ta\n0.984148 0.750000 0.811390 Ta\n0.484148 0.750000 0.688610 Ta\n0.148846 0.250000 0.561535 Fe\n0.648846 0.250000 0.938465 Fe\n0.851154 0.750000 0.438465 Fe\n0.351154 0.750000 0.061535 Fe\n0.773283 0.250000 0.617968 Ge\n0.273283 0.250000 0.882032 Ge\n0.226717 0.750000 0.382032 Ge\n0.726717 0.750000 0.117968 Ge\n",
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},
{
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"created_at": "2022-09-04T14:44:02.544687Z",
"structure_string": "Mg10 Si12\n1.0\n3.368105 13.931850 0.000000\n-3.368105 13.931850 0.000000\n0.000000 0.070014 4.375498\nMg Si\n10 12\ndirect\n0.015404 0.228194 0.748615 Mg\n0.771806 0.984596 0.251385 Mg\n0.025785 0.876264 0.759855 Mg\n0.056401 0.614562 0.765116 Mg\n0.916159 0.463895 0.253271 Mg\n0.123736 0.974215 0.240145 Mg\n0.503573 0.330627 0.751764 Mg\n0.536105 0.083841 0.746729 Mg\n0.385438 0.943599 0.234884 Mg\n0.669373 0.496427 0.248236 Mg\n0.360470 0.829058 0.735876 Si\n0.674750 0.631814 0.758467 Si\n0.170942 0.639530 0.264124 Si\n0.368186 0.325249 0.241533 Si\n0.811658 0.238455 0.747104 Si\n0.175712 0.275880 0.752936 Si\n0.724120 0.824288 0.247064 Si\n0.399727 0.560961 0.253313 Si\n0.439039 0.600273 0.746687 Si\n0.807473 0.675519 0.748797 Si\n0.324481 0.192527 0.251203 Si\n0.761545 0.188342 0.252896 Si\n",
"nsites": 22,
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"elements": [
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{
"id": "mp-29738",
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],
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"updated_at": "2021-11-28T01:36:29.912000Z",
"spacegroup": 160
}
]
}