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{
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"results": [
{
"id": "mp-1196352",
"created_at": "2022-09-04T14:48:01.944100Z",
"structure_string": "Pr12 In2 Fe26\n1.0\n-4.057909 4.057909 11.894445\n4.057909 -4.057909 11.894445\n4.057909 4.057909 -11.894445\nPr In Fe\n12 2 26\ndirect\n0.604116 0.604116 0.000000 Pr\n0.104116 0.104116 0.000000 Pr\n0.395884 0.395884 0.000000 Pr\n0.895884 0.895884 0.000000 Pr\n0.478897 0.978897 0.826398 Pr\n0.152500 0.652500 0.173602 Pr\n0.978897 0.152500 0.500000 Pr\n0.652500 0.478897 0.500000 Pr\n0.521103 0.021103 0.173602 Pr\n0.847500 0.347500 0.826398 Pr\n0.021103 0.847500 0.500000 Pr\n0.347500 0.521103 0.500000 Pr\n0.250000 0.250000 0.000000 In\n0.750000 0.750000 0.000000 In\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.566770 0.710502 0.277271 Fe\n0.433230 0.289498 0.722729 Fe\n0.066770 0.789498 0.856268 Fe\n0.933230 0.210502 0.143732 Fe\n0.289498 0.566770 0.856268 Fe\n0.710502 0.433230 0.143732 Fe\n0.210502 0.066770 0.277271 Fe\n0.789498 0.933230 0.722729 Fe\n0.621119 0.121119 0.857693 Fe\n0.263426 0.763426 0.142307 Fe\n0.121119 0.263426 0.500000 Fe\n0.763426 0.621119 0.500000 Fe\n0.378881 0.878881 0.142307 Fe\n0.736574 0.236574 0.857693 Fe\n0.878881 0.736574 0.500000 Fe\n0.236574 0.378881 0.500000 Fe\n0.795445 0.295445 0.275481 Fe\n0.019964 0.519964 0.724519 Fe\n0.295445 0.019964 0.500000 Fe\n0.519964 0.795445 0.500000 Fe\n0.204555 0.704555 0.724519 Fe\n0.980036 0.480036 0.275481 Fe\n0.704555 0.980036 0.500000 Fe\n0.480036 0.204555 0.500000 Fe\n",
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"formula_full": "Pr12 In2 Fe26",
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"energy": -284.47674202,
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{
"id": "mp-1233192",
"created_at": "2022-09-04T14:48:01.965465Z",
"structure_string": "Mg1 Mn6 P6 O24\n1.0\n8.534074 0.358718 -2.677459\n-3.647082 7.355320 -2.910229\n0.097105 -0.120530 8.829979\nMg Mn P O\n1 6 6 24\ndirect\n0.110846 0.884909 0.750841 Mg\n0.048134 0.449215 0.261049 Mn\n0.235030 0.047482 0.453228 Mn\n0.729498 0.958109 0.543395 Mn\n0.546052 0.764118 0.913483 Mn\n0.482825 0.281989 0.058842 Mn\n0.928543 0.519117 0.760310 Mn\n0.590704 0.396179 0.781073 P\n0.096470 0.264585 0.886013 P\n0.863190 0.077371 0.285995 P\n0.301762 0.891952 0.072694 P\n0.791558 0.580498 0.396512 P\n0.358813 0.784334 0.577089 P\n0.407243 0.295503 0.640946 O\n0.895351 0.636765 0.599718 O\n0.926764 0.592768 0.317669 O\n0.421381 0.794606 0.056522 O\n0.291438 0.321604 0.948200 O\n0.747846 0.971664 0.080632 O\n0.544294 0.901628 0.630288 O\n0.314463 0.967128 0.259198 O\n0.999748 0.059630 0.749301 O\n0.271752 0.642636 0.376647 O\n0.755683 0.078922 0.393168 O\n0.991269 0.997661 0.336038 O\n0.349319 0.686830 0.695149 O\n0.253356 0.902117 0.609077 O\n0.958734 0.274825 0.327263 O\n0.714596 0.713312 0.383560 O\n0.715165 0.337689 0.704164 O\n0.113404 0.765476 0.925344 O\n0.053982 0.378484 0.793722 O\n0.652255 0.385764 0.301055 O\n0.656587 0.602615 0.846338 O\n0.338731 0.037497 0.004147 O\n0.618200 0.356928 0.944963 O\n0.044156 0.295802 0.041219 O\n",
"nsites": 37,
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"elements": [
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"chemical_system": "Mg-Mn-O-P",
"density": 2.722372466163351,
"density_atomic": 0.06566596631425933,
"volume": 563.4577860763997,
"volume_molar": 9.170870540729856,
"formula_full": "Mg1 Mn6 P6 O24",
"formula_reduced": "MgMn6(PO4)6",
"formula_anonymous": "AB6C6D24",
"energy": -298.63534742,
"energy_per_atom": -8.071225605945946,
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"updated_at": "2021-11-28T01:38:27.189000Z",
"spacegroup": 1
},
{
"id": "mp-1110855",
"created_at": "2022-09-04T14:47:57.964741Z",
"structure_string": "K2 Li1 Mo1 Cl6\n1.0\n0.000000 5.034784 5.034784\n5.034784 0.000000 5.034784\n5.034784 5.034784 0.000000\nK Li Mo Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mo\n0.755706 0.244294 0.244294 Cl\n0.244294 0.244294 0.755706 Cl\n0.244294 0.755706 0.755706 Cl\n0.244294 0.755706 0.244294 Cl\n0.755706 0.244294 0.755706 Cl\n0.755706 0.755706 0.244294 Cl\n",
"nsites": 10,
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"elements": [
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"Li",
"Mo",
"Cl"
],
"chemical_system": "Cl-K-Li-Mo",
"density": 2.5618130342322436,
"density_atomic": 0.03917666601221729,
"volume": 255.25398197185763,
"volume_molar": 15.371754089850288,
"formula_full": "K2 Li1 Mo1 Cl6",
"formula_reduced": "K2LiMoCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.57310089,
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"updated_at": "2021-11-28T01:38:30.577000Z",
"spacegroup": 225
},
{
"id": "mp-557882",
"created_at": "2022-09-04T14:48:01.994165Z",
"structure_string": "Ba4 Cr16 S28\n1.0\n22.942386 0.000000 0.000000\n0.000000 6.012993 0.000000\n0.000000 0.004272 6.824378\nBa Cr S\n4 16 28\ndirect\n0.172742 0.890392 0.627067 Ba\n0.327258 0.390392 0.627067 Ba\n0.827258 0.109608 0.372933 Ba\n0.672742 0.609608 0.372933 Ba\n0.374523 0.744525 0.128429 Cr\n0.746446 0.883633 0.871184 Cr\n0.625477 0.255475 0.871571 Cr\n0.998949 0.264328 0.624559 Cr\n0.992637 0.254021 0.124244 Cr\n0.501051 0.764328 0.624559 Cr\n0.507363 0.754021 0.124244 Cr\n0.498949 0.235672 0.375441 Cr\n0.492637 0.245979 0.875756 Cr\n0.125477 0.244525 0.128429 Cr\n0.246446 0.616367 0.128816 Cr\n0.874523 0.755475 0.871571 Cr\n0.001051 0.735672 0.375441 Cr\n0.007363 0.745979 0.875756 Cr\n0.753554 0.383633 0.871184 Cr\n0.253554 0.116367 0.128816 Cr\n0.940512 0.436527 0.872128 S\n0.559914 0.919370 0.377798 S\n0.559488 0.936527 0.872128 S\n0.169691 0.885357 0.127568 S\n0.944098 0.914549 0.627833 S\n0.200720 0.364224 0.899075 S\n0.941051 0.905275 0.122985 S\n0.799367 0.636807 0.640483 S\n0.444098 0.585451 0.372167 S\n0.055902 0.085451 0.372167 S\n0.059914 0.580630 0.622202 S\n0.200633 0.363193 0.359517 S\n0.555902 0.414549 0.627833 S\n0.700720 0.135776 0.100925 S\n0.330309 0.385357 0.127568 S\n0.830309 0.114643 0.872432 S\n0.299367 0.863193 0.359517 S\n0.440086 0.080630 0.622202 S\n0.440512 0.063473 0.127872 S\n0.669691 0.614643 0.872432 S\n0.558949 0.405275 0.122985 S\n0.441051 0.594725 0.877015 S\n0.299280 0.864224 0.899075 S\n0.058949 0.094725 0.877015 S\n0.940086 0.419370 0.377798 S\n0.059488 0.563473 0.127872 S\n0.700633 0.136807 0.640483 S\n0.799280 0.635776 0.100925 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
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"Cr",
"S"
],
"chemical_system": "Ba-Cr-S",
"density": 4.019884439803108,
"density_atomic": 0.05098575825558111,
"volume": 941.4393674285647,
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"formula_full": "Ba4 Cr16 S28",
"formula_reduced": "BaCr4S7",
"formula_anonymous": "AB4C7",
"energy": -336.95625158,
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"spacegroup": 14
},
{
"id": "mp-1204881",
"created_at": "2022-09-04T14:48:01.931118Z",
"structure_string": "Cs2 Mn2 Ga4 P6 H8 O28\n1.0\n5.245322 6.878177 0.000000\n-5.245322 6.878177 0.000000\n0.000000 2.902167 8.516314\nCs Mn Ga P H O\n2 2 4 6 8 28\ndirect\n0.639763 0.360237 0.750000 Cs\n0.360237 0.639763 0.250000 Cs\n0.720353 0.279647 0.250000 Mn\n0.279647 0.720353 0.750000 Mn\n0.097229 0.246356 0.426369 Ga\n0.753644 0.902771 0.073631 Ga\n0.902771 0.753644 0.573631 Ga\n0.246356 0.097229 0.926369 Ga\n0.420385 0.162526 0.172545 P\n0.837474 0.579615 0.327455 P\n0.579615 0.837474 0.827455 P\n0.162526 0.420385 0.672545 P\n0.003528 0.996472 0.750000 P\n0.996472 0.003528 0.250000 P\n0.461753 0.217448 0.502637 H\n0.782552 0.538247 0.997363 H\n0.538247 0.782552 0.497363 H\n0.217448 0.461753 0.002637 H\n0.610184 0.072982 0.550829 H\n0.927018 0.389816 0.949171 H\n0.389816 0.927018 0.449171 H\n0.072982 0.610184 0.050829 H\n0.223970 0.324003 0.536623 O\n0.675997 0.776030 0.963377 O\n0.776030 0.675997 0.463377 O\n0.324003 0.223970 0.036623 O\n0.298334 0.122363 0.334112 O\n0.877637 0.701666 0.165888 O\n0.701666 0.877637 0.665888 O\n0.122363 0.298334 0.834112 O\n0.007662 0.463237 0.338953 O\n0.536763 0.992338 0.161047 O\n0.992338 0.536763 0.661047 O\n0.463237 0.007662 0.838953 O\n0.973639 0.146292 0.615405 O\n0.853708 0.026361 0.884595 O\n0.026361 0.853708 0.384595 O\n0.146292 0.973639 0.115405 O\n0.974773 0.167779 0.302721 O\n0.832221 0.025227 0.197279 O\n0.025227 0.832221 0.697279 O\n0.167779 0.974773 0.802721 O\n0.705147 0.492049 0.329722 O\n0.507951 0.294853 0.170278 O\n0.294853 0.507951 0.670278 O\n0.492049 0.705147 0.829722 O\n0.581849 0.185442 0.489493 O\n0.814558 0.418151 0.010507 O\n0.418151 0.814558 0.510507 O\n0.185442 0.581849 0.989493 O\n",
"nsites": 50,
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],
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"volume": 614.5074645892844,
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"formula_full": "Cs2 Mn2 Ga4 P6 H8 O28",
"formula_reduced": "CsMnGa2P3(H2O7)2",
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"updated_at": "2021-11-28T01:38:18.476000Z",
"spacegroup": 15
},
{
"id": "mp-1094370",
"created_at": "2022-09-04T14:47:44.157231Z",
"structure_string": "Mg8 Ti4\n1.0\n4.970421 0.000000 0.000000\n0.000000 5.465155 0.000000\n0.000000 0.000000 9.178465\nMg Ti\n8 4\ndirect\n0.000000 0.411242 0.000000 Mg\n0.000000 0.409991 0.328280 Mg\n0.000000 0.926473 0.500000 Mg\n0.000000 0.409991 0.671720 Mg\n0.500000 0.073527 0.000000 Mg\n0.500000 0.590009 0.171720 Mg\n0.500000 0.588758 0.500000 Mg\n0.500000 0.590009 0.828280 Mg\n0.000000 0.924321 0.168229 Ti\n0.000000 0.924321 0.831771 Ti\n0.500000 0.075679 0.331771 Ti\n0.500000 0.075679 0.668229 Ti\n",
"nsites": 12,
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"elements": [
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"density": 2.570201447384058,
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"volume": 249.3249355087292,
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"formula_full": "Mg8 Ti4",
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"spacegroup": 59
},
{
"id": "mp-1179519",
"created_at": "2022-09-04T14:47:57.328177Z",
"structure_string": "Sn8 Cl16 O12\n1.0\n9.860890 0.000000 0.000000\n0.000000 7.123045 0.000000\n0.000000 3.119732 16.955720\nSn Cl O\n8 16 12\ndirect\n0.930657 0.887579 0.400786 Sn\n0.430657 0.612421 0.599214 Sn\n0.069343 0.112421 0.599214 Sn\n0.569343 0.387579 0.400786 Sn\n0.446262 0.176792 0.246839 Sn\n0.946262 0.323208 0.753161 Sn\n0.553738 0.823208 0.753161 Sn\n0.053738 0.676792 0.246839 Sn\n0.316833 0.039084 0.358672 Cl\n0.816833 0.460916 0.641328 Cl\n0.683167 0.960916 0.641328 Cl\n0.183167 0.539084 0.358672 Cl\n0.932896 0.427519 0.210375 Cl\n0.432896 0.072481 0.789625 Cl\n0.067104 0.572481 0.789625 Cl\n0.567104 0.927519 0.210375 Cl\n0.809610 0.226891 0.418084 Cl\n0.309610 0.273109 0.581916 Cl\n0.190390 0.773109 0.581916 Cl\n0.690390 0.726891 0.418084 Cl\n0.198396 0.810730 0.146024 Cl\n0.698396 0.689270 0.853976 Cl\n0.801604 0.189270 0.853976 Cl\n0.301604 0.310730 0.146024 Cl\n0.559562 0.366184 0.283736 O\n0.059562 0.133816 0.716264 O\n0.440438 0.633816 0.716264 O\n0.940438 0.866184 0.283736 O\n0.630423 0.383320 0.074267 O\n0.130423 0.116680 0.925733 O\n0.369577 0.616680 0.925733 O\n0.869577 0.883320 0.074267 O\n0.815708 0.765724 0.039646 O\n0.315708 0.734276 0.960354 O\n0.184292 0.234276 0.960354 O\n0.684292 0.265724 0.039646 O\n",
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"density": 2.38271991579375,
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"volume": 1190.9623667119088,
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"formula_full": "Sn8 Cl16 O12",
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{
"id": "mp-1195842",
"created_at": "2022-09-04T14:48:07.849172Z",
"structure_string": "Lu4 Fe34\n1.0\n0.000000 0.000000 -8.287435\n-4.162597 -7.211817 0.000000\n-4.162597 7.211817 0.000000\nLu Fe\n4 34\ndirect\n0.750000 0.999979 0.000021 Lu\n0.250000 0.000021 0.999979 Lu\n0.250000 0.666640 0.333360 Lu\n0.750000 0.333360 0.666640 Lu\n0.607667 0.666678 0.333322 Fe\n0.392333 0.333322 0.666678 Fe\n0.107667 0.333322 0.666678 Fe\n0.892333 0.666678 0.333322 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670691 0.031373 Fe\n0.750000 0.360837 0.329472 Fe\n0.750000 0.968467 0.639218 Fe\n0.750000 0.360782 0.031533 Fe\n0.750000 0.968627 0.329309 Fe\n0.750000 0.670528 0.639163 Fe\n0.250000 0.329309 0.968627 Fe\n0.250000 0.639163 0.670528 Fe\n0.250000 0.031533 0.360782 Fe\n0.250000 0.639218 0.968467 Fe\n0.250000 0.031373 0.670691 Fe\n0.250000 0.329472 0.360837 Fe\n0.487172 0.834394 0.669010 Fe\n0.487153 0.834549 0.165451 Fe\n0.487172 0.330990 0.165606 Fe\n0.512828 0.165606 0.330990 Fe\n0.512847 0.165451 0.834549 Fe\n0.512828 0.669010 0.834394 Fe\n0.987172 0.165606 0.330990 Fe\n0.987153 0.165451 0.834549 Fe\n0.987172 0.669010 0.834394 Fe\n0.012828 0.834394 0.669010 Fe\n0.012847 0.834549 0.165451 Fe\n0.012828 0.330990 0.165606 Fe\n",
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{
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{
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{
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"structure_string": "Li4 Mn4 Si16 O40\n1.0\n7.296337 0.000000 0.000000\n0.000000 7.296337 0.000000\n0.000000 0.000000 14.992064\nLi Mn Si O\n4 4 16 40\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.575482 Mn\n0.500000 0.000000 0.075482 Mn\n0.000000 0.500000 0.424518 Mn\n0.000000 0.500000 0.924518 Mn\n0.247173 0.828603 0.355306 Si\n0.247173 0.171397 0.855306 Si\n0.328603 0.747173 0.855306 Si\n0.328603 0.252827 0.355306 Si\n0.671397 0.252827 0.855306 Si\n0.671397 0.747173 0.355306 Si\n0.752827 0.828603 0.855306 Si\n0.752827 0.171397 0.355306 Si\n0.747173 0.671397 0.144694 Si\n0.747173 0.328603 0.644694 Si\n0.828603 0.247173 0.144694 Si\n0.828603 0.752827 0.644694 Si\n0.171397 0.752827 0.144694 Si\n0.171397 0.247173 0.644694 Si\n0.252827 0.671397 0.644694 Si\n0.252827 0.328603 0.144694 Si\n0.247640 0.048565 0.377241 O\n0.247640 0.951435 0.877241 O\n0.253982 0.909786 0.080040 O\n0.253982 0.090214 0.580040 O\n0.296521 0.296521 0.250000 O\n0.296521 0.703479 0.750000 O\n0.409786 0.753982 0.580040 O\n0.409786 0.246018 0.080040 O\n0.451435 0.747640 0.377241 O\n0.451435 0.252360 0.877241 O\n0.548565 0.252360 0.377241 O\n0.548565 0.747640 0.877241 O\n0.590214 0.753982 0.080040 O\n0.590214 0.246018 0.580040 O\n0.703479 0.296521 0.750000 O\n0.703479 0.703479 0.250000 O\n0.746018 0.090214 0.080040 O\n0.746018 0.909786 0.580040 O\n0.752360 0.951435 0.377241 O\n0.752360 0.048565 0.877241 O\n0.747640 0.548565 0.622759 O\n0.747640 0.451435 0.122759 O\n0.753982 0.590214 0.419960 O\n0.753982 0.409786 0.919960 O\n0.796521 0.203479 0.250000 O\n0.796521 0.796521 0.750000 O\n0.909786 0.253982 0.419960 O\n0.909786 0.746018 0.919960 O\n0.951435 0.752360 0.122759 O\n0.951435 0.247640 0.622759 O\n0.048565 0.247640 0.122759 O\n0.048565 0.752360 0.622759 O\n0.090214 0.746018 0.419960 O\n0.090214 0.253982 0.919960 O\n0.203479 0.796521 0.250000 O\n0.203479 0.203479 0.750000 O\n0.246018 0.409786 0.419960 O\n0.246018 0.590214 0.919960 O\n0.252360 0.548565 0.122759 O\n0.252360 0.451435 0.622759 O\n",
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]
}