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{
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"results": [
{
"id": "mp-1210108",
"created_at": "2022-09-04T14:43:10.330490Z",
"structure_string": "Rb4 Lu4 S8 O36\n1.0\n0.000000 8.491718 0.000000\n9.118953 0.000000 -5.314075\n-8.766953 0.000000 -4.968408\nRb Lu S O\n4 4 8 36\ndirect\n0.333780 0.681838 0.962553 Rb\n0.666220 0.318162 0.037447 Rb\n0.833780 0.818162 0.537447 Rb\n0.166220 0.181838 0.462553 Rb\n0.371156 0.969529 0.717951 Lu\n0.628844 0.030471 0.282049 Lu\n0.871156 0.530471 0.782049 Lu\n0.128844 0.469529 0.217951 Lu\n0.131461 0.316044 0.877091 S\n0.868539 0.683956 0.122909 S\n0.631461 0.183956 0.622909 S\n0.368539 0.816044 0.377091 S\n0.195830 0.609978 0.597929 S\n0.804170 0.390022 0.402071 S\n0.695830 0.890022 0.902071 S\n0.304170 0.109978 0.097929 S\n0.793853 0.023747 0.969892 O\n0.206147 0.976253 0.030108 O\n0.293853 0.476253 0.530108 O\n0.706147 0.523747 0.469892 O\n0.206913 0.176839 0.764248 O\n0.793087 0.823161 0.235752 O\n0.706913 0.323161 0.735752 O\n0.293087 0.676839 0.264248 O\n0.298682 0.743953 0.680582 O\n0.701318 0.256047 0.319418 O\n0.798682 0.756047 0.819418 O\n0.201318 0.243953 0.180582 O\n0.394075 0.119391 0.976163 O\n0.605925 0.880609 0.023837 O\n0.894075 0.380609 0.523837 O\n0.105925 0.619391 0.476163 O\n0.123564 0.937675 0.780000 O\n0.876436 0.062325 0.220000 O\n0.623564 0.562325 0.720000 O\n0.376436 0.437675 0.280000 O\n0.250632 0.421561 0.989796 O\n0.749368 0.578439 0.010204 O\n0.750632 0.078439 0.510204 O\n0.249368 0.921561 0.489796 O\n0.011529 0.299541 0.975124 O\n0.988471 0.700459 0.024876 O\n0.511529 0.200459 0.524876 O\n0.488471 0.799541 0.475124 O\n0.058608 0.381256 0.789979 O\n0.941392 0.618744 0.210021 O\n0.558608 0.118744 0.710021 O\n0.441392 0.881256 0.289979 O\n0.588438 0.887967 0.784999 O\n0.411562 0.112033 0.215001 O\n0.088438 0.612033 0.715001 O\n0.911562 0.387967 0.284999 O\n",
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],
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"formula_full": "Rb4 Lu4 S8 O36",
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"spacegroup": 14
},
{
"id": "mp-542197",
"created_at": "2022-09-04T14:43:10.331563Z",
"structure_string": "Ba4 Ca4 Tl3 Cu6 O19\n1.0\n3.861586 0.000000 -0.219651\n-0.012494 3.861566 -0.219651\n0.034027 0.034137 34.652434\nBa Ca Tl Cu O\n4 4 3 6 19\ndirect\n0.460791 0.460791 0.921583 Ba\n0.539209 0.539209 0.078417 Ba\n0.308093 0.308093 0.616187 Ba\n0.691907 0.691907 0.383813 Ba\n0.640356 0.640356 0.280711 Ca\n0.592583 0.592583 0.185167 Ca\n0.407417 0.407417 0.814833 Ca\n0.359644 0.359644 0.719289 Ca\n0.766571 0.766571 0.533143 Tl\n0.000000 0.000000 0.000000 Tl\n0.233429 0.233429 0.466857 Tl\n0.837250 0.837250 0.674500 Cu\n0.069878 0.069878 0.139757 Cu\n0.162750 0.162750 0.325500 Cu\n0.930122 0.930122 0.860243 Cu\n0.882718 0.882718 0.765436 Cu\n0.117282 0.117282 0.234564 Cu\n0.071602 0.571602 0.143204 O\n0.928398 0.428398 0.856796 O\n0.571602 0.071602 0.143204 O\n0.795919 0.795919 0.591838 O\n0.617519 0.117519 0.235037 O\n0.836642 0.336643 0.673285 O\n0.263553 0.263553 0.527106 O\n0.969622 0.969622 0.939245 O\n0.163357 0.663358 0.326715 O\n0.882481 0.382481 0.764963 O\n0.204081 0.204081 0.408162 O\n0.336643 0.836642 0.673285 O\n0.117519 0.617519 0.235037 O\n0.663358 0.163357 0.326715 O\n0.428398 0.928398 0.856796 O\n0.030378 0.030378 0.060755 O\n0.500000 0.500000 0.000000 O\n0.736447 0.736447 0.472894 O\n0.382481 0.882481 0.764963 O\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 6.452212767824427,
"density_atomic": 0.06966119389534825,
"volume": 516.7870084753739,
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"formula_full": "Ba4 Ca4 Tl3 Cu6 O19",
"formula_reduced": "Ba4Ca4Tl3Cu6O19",
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"energy": -212.81488606,
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"updated_at": "2021-11-28T01:36:13.320000Z",
"spacegroup": 139
},
{
"id": "mp-1206145",
"created_at": "2022-09-04T14:43:10.333893Z",
"structure_string": "Sm2 Fe2 Ge4\n1.0\n2.126610 -8.223812 0.000000\n2.126610 8.223812 0.000000\n0.000000 0.000000 4.315852\nSm Fe Ge\n2 2 4\ndirect\n0.606849 0.393151 0.750000 Sm\n0.393151 0.606849 0.250000 Sm\n0.815430 0.184570 0.750000 Fe\n0.184570 0.815430 0.250000 Fe\n0.955355 0.044645 0.750000 Ge\n0.044645 0.955355 0.250000 Ge\n0.248906 0.751094 0.750000 Ge\n0.751094 0.248906 0.250000 Ge\n",
"nsites": 8,
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"chemical_system": "Fe-Ge-Sm",
"density": 7.732649487565962,
"density_atomic": 0.052994698127040066,
"volume": 150.9584974108584,
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"formula_full": "Sm2 Fe2 Ge4",
"formula_reduced": "SmFeGe2",
"formula_anonymous": "ABC2",
"energy": -48.783246,
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"updated_at": "2021-11-28T01:36:04.295000Z",
"spacegroup": 63
},
{
"id": "mp-1212201",
"created_at": "2022-09-04T14:43:10.336953Z",
"structure_string": "Ho2 Ag2 W4 O16\n1.0\n5.408515 5.020302 0.000000\n-5.408515 5.020302 0.000000\n0.000000 4.400670 5.846239\nHo Ag W O\n2 2 4 16\ndirect\n0.698298 0.301702 0.000000 Ho\n0.301702 0.698298 0.000000 Ho\n0.682173 0.682173 0.482392 Ag\n0.317827 0.317827 0.517608 Ag\n0.211367 0.211367 0.031145 W\n0.788633 0.788633 0.968855 W\n0.835128 0.164872 0.500000 W\n0.164872 0.835128 0.500000 W\n0.354485 0.102672 0.242393 O\n0.645515 0.897328 0.757607 O\n0.897328 0.645515 0.757607 O\n0.102672 0.354485 0.242393 O\n0.686188 0.219603 0.349246 O\n0.313812 0.780397 0.650754 O\n0.780397 0.313812 0.650754 O\n0.219603 0.686188 0.349246 O\n0.699539 0.960586 0.085743 O\n0.300461 0.039414 0.914257 O\n0.039414 0.300461 0.914257 O\n0.960586 0.699539 0.085743 O\n0.977790 0.977790 0.341708 O\n0.022210 0.022210 0.658292 O\n0.555285 0.555285 0.135641 O\n0.444715 0.444715 0.864359 O\n",
"nsites": 24,
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"elements": [
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"W",
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],
"chemical_system": "Ag-Ho-O-W",
"density": 8.038845281832433,
"density_atomic": 0.07559564876485812,
"volume": 317.47859026453375,
"volume_molar": 7.966253161914117,
"formula_full": "Ho2 Ag2 W4 O16",
"formula_reduced": "HoAg(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -202.92511371,
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"updated_at": "2021-11-28T01:36:04.986000Z",
"spacegroup": 12
},
{
"id": "mp-770739",
"created_at": "2022-09-04T14:43:10.339212Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n2.999515 0.000000 0.000000\n0.000000 9.962162 0.000000\n0.000000 0.000000 10.415191\nLi Ti Fe O\n4 4 4 16\ndirect\n0.250000 0.128253 0.125108 Li\n0.750000 0.371747 0.625108 Li\n0.250000 0.628253 0.374892 Li\n0.750000 0.871747 0.874892 Li\n0.750000 0.228897 0.854063 Ti\n0.250000 0.271103 0.354063 Ti\n0.750000 0.728897 0.645937 Ti\n0.250000 0.771103 0.145937 Ti\n0.250000 0.006326 0.631249 Fe\n0.750000 0.493674 0.131249 Fe\n0.250000 0.506326 0.868751 Fe\n0.750000 0.993674 0.368751 Fe\n0.250000 0.103114 0.458655 O\n0.250000 0.153829 0.941208 O\n0.750000 0.103203 0.715470 O\n0.750000 0.159818 0.252349 O\n0.250000 0.340182 0.752349 O\n0.250000 0.396797 0.215470 O\n0.750000 0.346171 0.441208 O\n0.750000 0.396886 0.958655 O\n0.250000 0.603114 0.041345 O\n0.250000 0.653829 0.558792 O\n0.750000 0.603203 0.784530 O\n0.750000 0.659818 0.247651 O\n0.250000 0.840182 0.747651 O\n0.250000 0.896797 0.284530 O\n0.750000 0.846171 0.058792 O\n0.750000 0.896886 0.541345 O\n",
"nsites": 28,
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"elements": [
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],
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"volume_molar": 6.6936769342494005,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -224.91175551,
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"spacegroup": 62
},
{
"id": "mp-754972",
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"structure_string": "Li1 Fe5 O4 F8\n1.0\n0.000000 4.940108 8.288338\n2.759105 0.000000 8.288338\n2.759105 4.940108 0.000000\nLi Fe O F\n1 5 4 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.161369 0.161369 0.838631 Fe\n0.838631 0.838631 0.161369 Fe\n0.250000 0.250000 0.250000 Fe\n0.909039 0.909039 0.590961 Fe\n0.590961 0.590961 0.909039 Fe\n0.973419 0.360915 0.630206 O\n0.360915 0.973419 0.035459 O\n0.035459 0.630206 0.360915 O\n0.630206 0.035459 0.973419 O\n0.472265 0.027735 0.472265 F\n0.027735 0.472265 0.027735 F\n0.136539 0.698866 0.779895 F\n0.698866 0.136539 0.384700 F\n0.722368 0.277632 0.722368 F\n0.384700 0.779895 0.698866 F\n0.277632 0.722368 0.277632 F\n0.779895 0.384700 0.136539 F\n",
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"volume": 225.94468037008178,
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"formula_full": "Li1 Fe5 O4 F8",
"formula_reduced": "LiFe5(OF2)4",
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"spacegroup": 22
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{
"id": "mp-1212672",
"created_at": "2022-09-04T14:43:10.345250Z",
"structure_string": "Gd12 B4 Br12\n1.0\n-5.698906 5.698906 5.698906\n5.698906 -5.698906 5.698906\n5.698906 5.698906 -5.698906\nGd B Br\n12 4 12\ndirect\n0.460460 0.480230 0.230230 Gd\n0.750000 0.230230 0.269770 Gd\n0.750000 0.019770 0.480230 Gd\n0.230230 0.460460 0.480230 Gd\n0.269770 0.750000 0.230230 Gd\n0.039540 0.269770 0.019770 Gd\n0.019770 0.039540 0.269770 Gd\n0.480230 0.750000 0.019770 Gd\n0.480230 0.230230 0.460460 Gd\n0.019770 0.480230 0.750000 Gd\n0.269770 0.019770 0.039540 Gd\n0.230230 0.269770 0.750000 Gd\n0.250000 0.250000 0.250000 B\n0.500000 0.000000 0.250000 B\n0.000000 0.250000 0.500000 B\n0.250000 0.500000 0.000000 B\n0.250000 0.757912 0.742088 Br\n0.515825 0.507912 0.757912 Br\n0.984175 0.742088 0.992088 Br\n0.742088 0.250000 0.757912 Br\n0.992088 0.984175 0.742088 Br\n0.250000 0.992088 0.507912 Br\n0.757912 0.515825 0.507912 Br\n0.507912 0.250000 0.992088 Br\n0.757912 0.742088 0.250000 Br\n0.742088 0.992088 0.984175 Br\n0.992088 0.507912 0.250000 Br\n0.507912 0.757912 0.515825 Br\n",
"nsites": 28,
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],
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"volume": 740.345553138345,
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"formula_full": "Gd12 B4 Br12",
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"energy": -257.99432645,
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{
"id": "mp-1279234",
"created_at": "2022-09-04T14:43:10.346949Z",
"structure_string": "Ba4 La2 Mn4 O14\n1.0\n-4.014175 -4.014557 -0.000001\n2.006944 -2.007133 10.449012\n-4.013909 4.014291 0.000009\nBa La Mn O\n4 2 4 14\ndirect\n0.000000 0.362464 0.681239 Ba\n0.500000 0.362384 0.181198 Ba\n0.499999 0.637627 0.818810 Ba\n0.999998 0.637552 0.318768 Ba\n0.000000 0.000004 0.500001 La\n0.500001 0.000001 0.000001 La\n0.000000 0.814879 0.907452 Mn\n0.000005 0.185125 0.092543 Mn\n0.499999 0.811918 0.405979 Mn\n0.500000 0.188080 0.594023 Mn\n0.500000 0.000011 0.500007 O\n0.000000 0.000000 0.000001 O\n0.999999 0.628799 0.814438 O\n0.499999 0.627434 0.313755 O\n0.500000 0.372557 0.686242 O\n0.000001 0.371193 0.185559 O\n0.759509 0.827701 0.673304 O\n0.240476 0.827699 0.154437 O\n0.759554 0.827702 0.154407 O\n0.240458 0.827705 0.673336 O\n0.759512 0.172295 0.845547 O\n0.240503 0.172292 0.326707 O\n0.759532 0.172287 0.326671 O\n0.240456 0.172290 0.845577 O\n",
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{
"id": "mp-672244",
"created_at": "2022-09-04T14:43:10.348826Z",
"structure_string": "Gd1 Al4 Ge2 Au1\n1.0\n11.285493 -2.259410 0.000000\n11.285493 2.259410 0.000000\n10.833149 0.000000 3.887183\nGd Al Ge Au\n1 4 2 1\ndirect\n0.500000 0.500000 0.500000 Gd\n0.692963 0.692963 0.692963 Al\n0.083519 0.083519 0.083519 Al\n0.307037 0.307037 0.307037 Al\n0.916481 0.916481 0.916481 Al\n0.776698 0.776698 0.776699 Ge\n0.223301 0.223301 0.223301 Ge\n0.000000 0.000000 0.000000 Au\n",
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],
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"volume": 198.23510478739715,
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"formula_full": "Gd1 Al4 Ge2 Au1",
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