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{
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{
"id": "mp-1219448",
"created_at": "2022-09-04T14:39:23.943678Z",
"structure_string": "Sm4 Gd1 S5\n1.0\n-2.080637 2.872710 10.247456\n2.080637 -2.872710 10.247456\n2.080637 2.872710 -10.247456\nSm Gd S\n4 1 5\ndirect\n0.600585 0.600585 0.000000 Sm\n0.199707 0.199707 0.000000 Sm\n0.800293 0.800293 0.000000 Sm\n0.399415 0.399415 0.000000 Sm\n0.000000 0.000000 0.000000 Gd\n0.902836 0.402836 0.500000 S\n0.700050 0.200050 0.500000 S\n0.299950 0.799950 0.500000 S\n0.500000 0.000000 0.500000 S\n0.097164 0.597164 0.500000 S\n",
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"elements": [
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],
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"density": 6.228845235467575,
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"volume": 244.9989127361652,
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"formula_full": "Sm4 Gd1 S5",
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{
"id": "mp-755680",
"created_at": "2022-09-04T14:39:23.954770Z",
"structure_string": "Li8 Nb2 Cr2 W4 O24\n1.0\n0.005400 2.935132 -4.267597\n0.587967 6.196432 4.266217\n10.954618 -0.019995 -0.027735\nLi Nb Cr W O\n8 2 2 4 24\ndirect\n0.000554 0.269522 0.293204 Li\n0.000563 0.269498 0.793176 Li\n0.497238 0.805656 0.530897 Li\n0.497249 0.805604 0.030850 Li\n0.995848 0.806612 0.289769 Li\n0.995876 0.806556 0.789743 Li\n0.504277 0.244761 0.008615 Li\n0.504289 0.244719 0.508634 Li\n0.502845 0.511763 0.258609 Nb\n0.502832 0.511767 0.758585 Nb\n0.000510 0.997018 0.999797 Cr\n0.000549 0.997026 0.499784 Cr\n0.996725 0.497951 0.509427 W\n0.505666 0.009016 0.247468 W\n0.996728 0.497933 0.009443 W\n0.505668 0.009019 0.747434 W\n0.307336 0.431279 0.403299 O\n0.307320 0.431274 0.903305 O\n0.117036 0.736389 0.493689 O\n0.116986 0.736386 0.993706 O\n0.317041 0.046860 0.594895 O\n0.317019 0.046906 0.094892 O\n0.181826 0.430892 0.652556 O\n0.181862 0.430886 0.152535 O\n0.794044 0.932498 0.651631 O\n0.794077 0.932495 0.151621 O\n0.373554 0.747963 0.745283 O\n0.373544 0.747970 0.245284 O\n0.622209 0.248339 0.742701 O\n0.622207 0.248331 0.242701 O\n0.198883 0.049647 0.840829 O\n0.198901 0.049643 0.340820 O\n0.820751 0.555748 0.840237 O\n0.820732 0.555749 0.340229 O\n0.693975 0.936187 0.894176 O\n0.693947 0.936186 0.394159 O\n0.885961 0.256869 0.987823 O\n0.885896 0.256887 0.487826 O\n0.683751 0.556297 0.086380 O\n0.683728 0.556300 0.586389 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Nb",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-Li-Nb-O-W",
"density": 5.696544585086269,
"density_atomic": 0.09368715917808075,
"volume": 426.95285406154665,
"volume_molar": 6.42792546260593,
"formula_full": "Li8 Nb2 Cr2 W4 O24",
"formula_reduced": "Li4NbCr(WO6)2",
"formula_anonymous": "ABC2D4E12",
"energy": -323.59970564,
"energy_per_atom": -8.089992641,
"energy_above_hull": null,
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"energy_uncorrected": -285.36170564,
"band_gap": 1.8451,
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"is_magnetic": true,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.595000Z",
"spacegroup": 1
},
{
"id": "mp-1246546",
"created_at": "2022-09-04T14:39:23.956939Z",
"structure_string": "Ta4 Se4 N4\n1.0\n7.066264 -0.043297 0.564927\n1.140373 3.806090 0.000000\n2.667898 -0.799351 8.896778\nTa Se N\n4 4 4\ndirect\n0.636479 0.681760 0.857520 Ta\n0.363521 0.318240 0.142480 Ta\n0.209053 0.395473 0.886564 Ta\n0.790947 0.604527 0.113436 Ta\n0.808833 0.595583 0.555884 Se\n0.191167 0.404417 0.444116 Se\n0.328738 0.835631 0.709939 Se\n0.671262 0.164369 0.290061 Se\n0.915568 0.542216 0.876063 N\n0.084432 0.457784 0.123937 N\n0.529474 0.235262 0.886422 N\n0.470526 0.764738 0.113578 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Se",
"N"
],
"chemical_system": "N-Se-Ta",
"density": 7.792950533608888,
"density_atomic": 0.05139950388766592,
"volume": 233.46528842430286,
"volume_molar": 11.71634024554292,
"formula_full": "Ta4 Se4 N4",
"formula_reduced": "TaSeN",
"formula_anonymous": "ABC",
"energy": -106.08364532,
"energy_per_atom": -8.840303776666667,
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"updated_at": "2021-11-28T01:34:40.622000Z",
"spacegroup": 12
},
{
"id": "mp-1048233",
"created_at": "2022-09-04T14:39:23.976052Z",
"structure_string": "Sr4 Y2 Ti4 O14\n1.0\n-2.637675 2.752274 12.807230\n2.637675 -2.752274 12.807230\n2.637675 2.752274 -12.807230\nSr Y Ti O\n4 2 4 14\ndirect\n0.821226 0.747293 0.936709 Sr\n0.189416 0.252707 0.073933 Sr\n0.689416 0.615483 0.936709 Sr\n0.321226 0.384517 0.073933 Sr\n0.516274 0.500000 0.016274 Y\n0.016274 0.000000 0.016274 Y\n0.438598 0.927946 0.522575 Ti\n0.594629 0.072054 0.510653 Ti\n0.094629 0.583976 0.522575 Ti\n0.938598 0.416024 0.510653 Ti\n0.009815 0.515338 0.025154 O\n0.509815 0.484662 0.494477 O\n0.211998 0.195284 0.515996 O\n0.320712 0.804716 0.016714 O\n0.820712 0.803999 0.515996 O\n0.711998 0.196001 0.016714 O\n0.707254 0.690561 0.517233 O\n0.826672 0.309439 0.016693 O\n0.326672 0.309979 0.517233 O\n0.207254 0.690021 0.016693 O\n0.871374 0.333138 0.499936 O\n0.166798 0.666862 0.538236 O\n0.666798 0.128562 0.499936 O\n0.371374 0.871438 0.538236 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Ti",
"O"
],
"chemical_system": "O-Sr-Ti-Y",
"density": 4.21384454217042,
"density_atomic": 0.06453318364482902,
"volume": 371.90168909205977,
"volume_molar": 9.331851335808919,
"formula_full": "Sr4 Y2 Ti4 O14",
"formula_reduced": "Sr2YTi2O7",
"formula_anonymous": "AB2C2D7",
"energy": -200.98794089,
"energy_per_atom": -8.374497537083334,
"energy_above_hull": null,
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"energy_uncorrected": -191.36994089,
"band_gap": 0.0,
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"total_magnetization": 0.3099592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.063000Z",
"spacegroup": 46
},
{
"id": "mp-1173222",
"created_at": "2022-09-04T14:39:24.065273Z",
"structure_string": "Sr3 La1 Cu1 Ru1 O8\n1.0\n6.722349 -0.237988 4.119305\n4.266060 3.521275 0.841686\n-1.730293 0.579037 6.675870\nSr La Cu Ru O\n3 1 1 1 8\ndirect\n0.142609 0.348250 0.714783 Sr\n0.644331 0.354524 0.711338 Sr\n0.858073 0.649873 0.283854 Sr\n0.358416 0.653617 0.283167 La\n0.005775 0.992863 0.988451 Cu\n0.504768 0.994806 0.990465 Ru\n0.250219 0.001078 0.008321 O\n0.251323 0.497926 0.012423 O\n0.337947 0.142683 0.324106 O\n0.736254 0.012995 0.012423 O\n0.176865 0.837297 0.646270 O\n0.741460 0.509837 0.008321 O\n0.831591 0.160009 0.336817 O\n0.660370 0.844243 0.679261 O\n",
"nsites": 14,
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"elements": [
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"La",
"Cu",
"Ru",
"O"
],
"chemical_system": "Cu-La-O-Ru-Sr",
"density": 5.848596905731839,
"density_atomic": 0.07101261532560553,
"volume": 197.14806919598016,
"volume_molar": 8.480381594717233,
"formula_full": "Sr3 La1 Cu1 Ru1 O8",
"formula_reduced": "Sr3LaCuRuO8",
"formula_anonymous": "ABCD3E8",
"energy": -98.745257,
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"updated_at": "2021-11-28T01:34:33.792000Z",
"spacegroup": 8
},
{
"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,
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"elements": [
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"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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},
{
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}