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{
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"results": [
{
"id": "mp-1232121",
"created_at": "2022-09-04T14:39:13.339915Z",
"structure_string": "Dy4 Mg2 S8\n1.0\n-4.093287 4.093287 4.255530\n4.093287 -4.093287 4.255530\n4.093287 4.093287 -4.255530\nDy Mg S\n4 2 8\ndirect\n0.875000 0.757193 0.382193 Dy\n0.507193 0.125000 0.882193 Dy\n0.375000 0.492807 0.617807 Dy\n0.242807 0.625000 0.117807 Dy\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.506514 0.378624 0.262673 S\n0.756159 0.493486 0.872110 S\n0.115951 0.243841 0.737327 S\n0.621376 0.884049 0.127890 S\n0.243486 0.006159 0.372110 S\n0.993841 0.365951 0.237327 S\n0.634049 0.871376 0.627890 S\n0.128624 0.756514 0.762673 S\n",
"nsites": 14,
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"elements": [
"Dy",
"Mg",
"S"
],
"chemical_system": "Dy-Mg-S",
"density": 5.561008302389394,
"density_atomic": 0.049087396151861,
"volume": 285.2055944603049,
"volume_molar": 12.268201681281658,
"formula_full": "Dy4 Mg2 S8",
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"updated_at": "2021-11-28T01:34:24.515000Z",
"spacegroup": 122
},
{
"id": "mp-570744",
"created_at": "2022-09-04T14:39:32.377288Z",
"structure_string": "Si3 As4\n1.0\n5.369639 0.000000 0.000000\n0.000000 5.369639 0.000000\n0.000000 0.000000 5.369639\nSi As\n3 4\ndirect\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.500000 0.000000 Si\n0.721300 0.278700 0.278700 As\n0.278700 0.721300 0.278700 As\n0.278700 0.278700 0.721300 As\n0.721300 0.721300 0.721300 As\n",
"nsites": 7,
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"elements": [
"Si",
"As"
],
"chemical_system": "As-Si",
"density": 4.117944328192042,
"density_atomic": 0.04521294254002416,
"volume": 154.82292473672427,
"volume_molar": 13.319506366277706,
"formula_full": "Si3 As4",
"formula_reduced": "Si3As4",
"formula_anonymous": "A3B4",
"energy": -35.0013757,
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"spacegroup": 215
},
{
"id": "mp-1076409",
"created_at": "2022-09-04T14:39:24.069657Z",
"structure_string": "Sr32 Mn4 Fe28 O80\n1.0\n-0.000973 0.000000 11.208160\n11.469633 0.000000 -0.001008\n-5.734330 15.843170 -5.603576\nSr Mn Fe O\n32 4 28 80\ndirect\n0.306366 0.063331 0.109157 Sr\n0.305932 0.061530 0.608881 Sr\n0.306356 0.563510 0.108827 Sr\n0.306494 0.559543 0.608288 Sr\n0.806163 0.063437 0.109206 Sr\n0.806438 0.063683 0.608810 Sr\n0.805851 0.563542 0.108775 Sr\n0.807059 0.561894 0.608406 Sr\n0.197137 0.436174 0.391015 Sr\n0.197133 0.437910 0.890495 Sr\n0.197205 0.936894 0.390955 Sr\n0.197624 0.937816 0.892077 Sr\n0.697166 0.436316 0.391067 Sr\n0.697997 0.438713 0.890352 Sr\n0.697258 0.936751 0.390972 Sr\n0.698874 0.938631 0.892542 Sr\n0.056286 0.295779 0.109028 Sr\n0.056638 0.297416 0.609505 Sr\n0.056099 0.795249 0.108933 Sr\n0.055547 0.795739 0.607923 Sr\n0.556250 0.295939 0.109045 Sr\n0.557646 0.298361 0.609648 Sr\n0.556122 0.795158 0.108985 Sr\n0.556331 0.796088 0.607458 Sr\n0.447075 0.204766 0.391225 Sr\n0.447051 0.202649 0.891119 Sr\n0.446957 0.704231 0.390794 Sr\n0.448206 0.701255 0.891712 Sr\n0.947529 0.204683 0.391173 Sr\n0.947627 0.204872 0.891190 Sr\n0.947209 0.704174 0.390843 Sr\n0.948653 0.703488 0.891594 Sr\n0.111453 0.595869 0.750000 Mn\n0.610410 0.598970 0.750000 Mn\n0.361962 0.404226 0.750000 Mn\n0.360894 0.902419 0.750000 Mn\n0.004490 0.000037 0.000375 Fe\n0.004028 0.000191 0.499612 Fe\n0.004093 0.499592 0.999493 Fe\n0.004416 0.500066 0.500792 Fe\n0.503762 0.000131 0.000013 Fe\n0.504066 0.000494 0.499859 Fe\n0.503246 0.499085 0.998600 Fe\n0.504346 0.500231 0.500997 Fe\n0.254416 0.250579 0.000388 Fe\n0.254647 0.250485 0.501400 Fe\n0.253624 0.749274 0.999208 Fe\n0.253750 0.750119 0.499987 Fe\n0.754206 0.250635 0.000141 Fe\n0.754600 0.250099 0.500507 Fe\n0.753350 0.749234 0.999003 Fe\n0.754115 0.749662 0.499625 Fe\n0.107755 0.090648 0.249913 Fe\n0.108741 0.087615 0.750000 Fe\n0.107785 0.590683 0.250034 Fe\n0.607751 0.090649 0.249966 Fe\n0.609450 0.090359 0.750000 Fe\n0.607842 0.590735 0.250087 Fe\n0.357784 0.409338 0.249997 Fe\n0.357802 0.909338 0.250029 Fe\n0.857772 0.409309 0.249971 Fe\n0.859551 0.411073 0.750000 Fe\n0.857787 0.909340 0.250003 Fe\n0.858409 0.909352 0.750000 Fe\n0.123742 0.120673 0.490560 O\n0.124074 0.121466 0.990805 O\n0.124001 0.621671 0.491210 O\n0.124169 0.621487 0.991907 O\n0.624281 0.121402 0.491074 O\n0.624823 0.122256 0.991359 O\n0.624140 0.622145 0.491654 O\n0.624937 0.622479 0.992579 O\n0.133119 0.378109 0.009006 O\n0.132330 0.377659 0.507492 O\n0.133105 0.879068 0.009385 O\n0.132527 0.878774 0.508462 O\n0.632956 0.377917 0.008614 O\n0.633162 0.377491 0.508254 O\n0.632535 0.879000 0.008589 O\n0.633318 0.878400 0.509178 O\n0.374342 0.119303 0.491386 O\n0.374065 0.120312 0.991538 O\n0.373947 0.620412 0.491411 O\n0.374839 0.620167 0.992508 O\n0.874113 0.119103 0.490994 O\n0.874140 0.119222 0.990822 O\n0.873721 0.619683 0.490615 O\n0.874908 0.619237 0.991746 O\n0.383182 0.380113 0.009440 O\n0.382358 0.379899 0.507421 O\n0.382791 0.880461 0.008790 O\n0.383464 0.880897 0.508641 O\n0.883207 0.380327 0.008926 O\n0.882263 0.379580 0.508093 O\n0.882486 0.880491 0.008346 O\n0.883268 0.880661 0.509195 O\n0.081082 0.095791 0.140101 O\n0.082236 0.095532 0.640996 O\n0.081644 0.595949 0.140699 O\n0.075234 0.585872 0.635086 O\n0.581299 0.095991 0.140344 O\n0.581644 0.096201 0.640428 O\n0.581923 0.596217 0.141049 O\n0.574300 0.586576 0.634984 O\n0.441098 0.404199 0.359343 O\n0.440975 0.413678 0.865536 O\n0.441214 0.904114 0.359695 O\n0.438685 0.913830 0.863823 O\n0.940766 0.403933 0.359213 O\n0.942480 0.404791 0.860046 O\n0.940765 0.903891 0.359578 O\n0.940658 0.903688 0.859541 O\n0.331187 0.294313 0.140422 O\n0.325439 0.298142 0.634464 O\n0.331553 0.794720 0.140787 O\n0.324863 0.800007 0.636177 O\n0.831519 0.294419 0.140305 O\n0.832435 0.294745 0.639954 O\n0.831756 0.794856 0.140657 O\n0.831116 0.794146 0.640459 O\n0.190874 0.205167 0.358951 O\n0.191240 0.204536 0.859004 O\n0.190955 0.705647 0.359656 O\n0.190148 0.700786 0.864914 O\n0.690945 0.205250 0.359301 O\n0.691216 0.205773 0.859572 O\n0.690981 0.705690 0.359899 O\n0.689316 0.701592 0.865016 O\n0.436539 0.059984 0.250053 O\n0.441133 0.055725 0.750000 O\n0.436484 0.559948 0.249988 O\n0.440139 0.564134 0.750000 O\n0.936496 0.059960 0.250012 O\n0.936458 0.060215 0.750000 O\n0.936486 0.559931 0.249947 O\n0.933710 0.563376 0.750000 O\n0.186530 0.440108 0.250030 O\n0.190449 0.442096 0.750000 O\n0.186492 0.940024 0.249917 O\n0.183637 0.935127 0.750000 O\n0.686574 0.440107 0.250083 O\n0.691486 0.441359 0.750000 O\n0.686500 0.940078 0.249970 O\n0.686441 0.938562 0.750000 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mn-O-Sr",
"density": 4.783594707635501,
"density_atomic": 0.07070279285304043,
"volume": 2036.6946507942305,
"volume_molar": 8.517542966820765,
"formula_full": "Sr32 Mn4 Fe28 O80",
"formula_reduced": "Sr8MnFe7O20",
"formula_anonymous": "AB7C8D20",
"energy": -1067.01836831,
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"energy_uncorrected": -942.21836831,
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"updated_at": "2021-11-28T01:34:24.514000Z",
"spacegroup": 8
},
{
"id": "mp-2844",
"created_at": "2022-09-04T14:39:06.100515Z",
"structure_string": "Th2 Si4\n1.0\n-2.061647 2.061647 7.249629\n2.061647 -2.061647 7.249629\n2.061647 2.061647 -7.249629\nTh Si\n2 4\ndirect\n0.750000 0.250000 0.500000 Th\n0.000000 0.000000 0.000000 Th\n0.583076 0.583076 0.000000 Si\n0.333076 0.833076 0.500000 Si\n0.166924 0.666924 0.500000 Si\n0.416924 0.416924 0.000000 Si\n",
"nsites": 6,
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"elements": [
"Th",
"Si"
],
"chemical_system": "Si-Th",
"density": 7.7657308761275665,
"density_atomic": 0.04867958466310507,
"volume": 123.2549546493457,
"volume_molar": 12.370978104429604,
"formula_full": "Th2 Si4",
"formula_reduced": "ThSi2",
"formula_anonymous": "AB2",
"energy": -39.94701932,
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"updated_at": "2021-11-28T01:34:24.513000Z",
"spacegroup": 141
},
{
"id": "mp-25205",
"created_at": "2022-09-04T14:39:40.944573Z",
"structure_string": "Cu5 Si4 O14\n1.0\n-5.718090 0.000000 0.000000\n2.578094 7.196865 0.000000\n-0.243279 -3.302969 -6.981021\nCu Si O\n5 4 14\ndirect\n0.914356 0.606279 0.184705 Cu\n0.315129 0.426107 0.280076 Cu\n0.684871 0.573893 0.719924 Cu\n0.085644 0.393721 0.815295 Cu\n0.000000 0.000000 0.000000 Cu\n0.488026 0.237483 0.854635 Si\n0.802997 0.213076 0.413394 Si\n0.197003 0.786924 0.586606 Si\n0.511974 0.762517 0.145365 Si\n0.307972 0.224307 0.024934 O\n0.436529 0.000785 0.708214 O\n0.589967 0.628958 0.243862 O\n0.998570 0.785476 0.751286 O\n0.090729 0.811954 0.410171 O\n0.909271 0.188046 0.589829 O\n0.784066 0.365371 0.947344 O\n0.563471 0.999215 0.291786 O\n0.289100 0.590997 0.530857 O\n0.001430 0.214524 0.248714 O\n0.710900 0.409003 0.469143 O\n0.410033 0.371042 0.756138 O\n0.692028 0.775693 0.975066 O\n0.215934 0.634629 0.052656 O\n",
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"elements": [
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"O"
],
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"volume": 287.2852225997384,
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"formula_full": "Cu5 Si4 O14",
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"spacegroup": 2
},
{
"id": "mp-743588",
"created_at": "2022-09-04T14:39:29.838035Z",
"structure_string": "Mn3 H24 O12 F8\n1.0\n6.275099 0.000000 0.000000\n-2.616356 8.608928 0.000000\n-2.174269 -4.122330 8.172492\nMn H O F\n3 24 12 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.850214 0.303792 0.621809 Mn\n0.149786 0.696208 0.378191 Mn\n0.803393 0.637281 0.825130 H\n0.196607 0.362719 0.174870 H\n0.896904 0.678548 0.012907 H\n0.103096 0.321452 0.987093 H\n0.550756 0.913624 0.774388 H\n0.449244 0.086376 0.225612 H\n0.613639 0.089909 0.930040 H\n0.386361 0.910091 0.069960 H\n0.215351 0.442358 0.523964 H\n0.784649 0.557642 0.476036 H\n0.322081 0.360276 0.633502 H\n0.677919 0.639724 0.366498 H\n0.882526 0.122606 0.290503 H\n0.117474 0.877394 0.709497 H\n0.025629 0.003000 0.299953 H\n0.974371 0.997000 0.700047 H\n0.355988 0.110851 0.573062 H\n0.644012 0.889149 0.426938 H\n0.510988 0.238382 0.765204 H\n0.489012 0.761618 0.234796 H\n0.464040 0.299236 0.019271 H\n0.535960 0.700764 0.980729 H\n0.735757 0.389243 0.042713 H\n0.264243 0.610757 0.957287 H\n0.817094 0.715468 0.936061 O\n0.182906 0.284532 0.063939 O\n0.656975 0.989068 0.890380 O\n0.343025 0.010932 0.109620 O\n0.210685 0.416783 0.617510 O\n0.789315 0.583217 0.382490 O\n0.966073 0.057719 0.234713 O\n0.033927 0.942281 0.765287 O\n0.481914 0.228336 0.652481 O\n0.518086 0.771664 0.347519 O\n0.585049 0.285151 0.970495 O\n0.414951 0.714849 0.029505 O\n0.817723 0.514752 0.647821 F\n0.182277 0.485248 0.352179 F\n0.001519 0.393690 0.850637 F\n0.998481 0.606310 0.149363 F\n0.857374 0.083886 0.590681 F\n0.142626 0.916114 0.409319 F\n0.704133 0.207956 0.392662 F\n0.295867 0.792044 0.607338 F\n",
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"elements": [
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"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O",
"density": 2.00465524575981,
"density_atomic": 0.1064568707754932,
"volume": 441.49334521694004,
"volume_molar": 5.656883126595076,
"formula_full": "Mn3 H24 O12 F8",
"formula_reduced": "Mn3H24(O3F2)4",
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"energy": -260.53627981,
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"updated_at": "2021-11-28T01:34:24.512000Z",
"spacegroup": 2
},
{
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