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{
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"results": [
{
"id": "mp-1174090",
"created_at": "2022-09-04T14:39:23.945392Z",
"structure_string": "Li4 Mn1 Co3 O8\n1.0\n2.942515 0.000000 0.000000\n-1.446263 6.506815 0.000000\n-0.972319 -0.347787 7.684123\nLi Mn Co O\n4 1 3 8\ndirect\n0.251807 0.875592 0.126102 Li\n0.251776 0.376558 0.626044 Li\n0.748224 0.623442 0.373956 Li\n0.748193 0.124408 0.873898 Li\n0.500000 0.000000 0.500000 Mn\n0.002346 0.752502 0.752443 Co\n0.997654 0.247498 0.247557 Co\n0.500000 0.500000 0.000000 Co\n0.622028 0.802489 0.926948 O\n0.624386 0.299402 0.427944 O\n0.124921 0.551726 0.176260 O\n0.150541 0.053658 0.682637 O\n0.849459 0.946342 0.317363 O\n0.875079 0.448274 0.823740 O\n0.375614 0.700598 0.572056 O\n0.377972 0.197511 0.073052 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.373567149945708,
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"volume": 147.12329829133787,
"volume_molar": 5.537482571161901,
"formula_full": "Li4 Mn1 Co3 O8",
"formula_reduced": "Li4MnCo3O8",
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"energy": -105.85155525,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.550000Z",
"spacegroup": 2
},
{
"id": "mp-1147775",
"created_at": "2022-09-04T14:39:23.940620Z",
"structure_string": "Ba2 Os1 O4\n1.0\n-2.009793 2.009793 6.840947\n2.009793 -2.009793 6.840947\n2.009793 2.009793 -6.840947\nBa Os O\n2 1 4\ndirect\n0.646771 0.646771 0.000000 Ba\n0.353229 0.353229 0.000000 Ba\n0.000000 0.000000 0.000000 Os\n0.845719 0.845719 0.000000 O\n0.154281 0.154281 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ba",
"Os",
"O"
],
"chemical_system": "Ba-O-Os",
"density": 7.945636261166051,
"density_atomic": 0.06333141104989576,
"volume": 110.52967056876466,
"volume_molar": 9.508931918879,
"formula_full": "Ba2 Os1 O4",
"formula_reduced": "Ba2OsO4",
"formula_anonymous": "AB2C4",
"energy": -51.27131844,
"energy_per_atom": -7.324474062857143,
"energy_above_hull": null,
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"energy_uncorrected": -48.52331844,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.1925924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.508000Z",
"spacegroup": 139
},
{
"id": "mp-1217044",
"created_at": "2022-09-04T14:39:23.941675Z",
"structure_string": "Ti1 Al1 Ni6\n1.0\n3.596225 0.000000 0.000000\n0.000000 3.596225 0.000000\n0.000000 0.000000 7.143437\nTi Al Ni\n1 1 6\ndirect\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.248344 Ni\n0.500000 0.000000 0.751656 Ni\n0.000000 0.500000 0.248344 Ni\n0.000000 0.500000 0.751656 Ni\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Al",
"Ni"
],
"chemical_system": "Al-Ni-Ti",
"density": 7.675119271718492,
"density_atomic": 0.08659425026855927,
"volume": 92.38488670078189,
"volume_molar": 6.954434897609508,
"formula_full": "Ti1 Al1 Ni6",
"formula_reduced": "TiAlNi6",
"formula_anonymous": "ABC6",
"energy": -50.11203358,
"energy_per_atom": -6.2640041975,
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"energy_uncorrected": -50.11203358,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 0.1682054,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.402000Z",
"spacegroup": 123
},
{
"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",
"nsites": 10,
"nelements": 3,
"elements": [
"Sm",
"Gd",
"S"
],
"chemical_system": "Gd-S-Sm",
"density": 6.228845235467575,
"density_atomic": 0.040816507666582236,
"volume": 244.9989127361652,
"volume_molar": 14.754179385441436,
"formula_full": "Sm4 Gd1 S5",
"formula_reduced": "Sm4GdS5",
"formula_anonymous": "AB4C5",
"energy": -76.07367737,
"energy_per_atom": -7.607367737,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -73.55867737,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.533000Z",
"spacegroup": 71
},
{
"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,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -102.75164532,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0019552,
"is_theoretical": true,
"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,
"is_stable": null,
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"energy_uncorrected": -191.36994089,
"band_gap": 0.0,
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"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,
"nelements": 5,
"elements": [
"Sr",
"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,
"energy_per_atom": -7.053232642857142,
"energy_above_hull": null,
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"energy_uncorrected": -93.249257,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"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,
"nelements": 4,
"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,
"energy_per_atom": -7.409849779930555,
"energy_above_hull": null,
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"energy_uncorrected": -942.21836831,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:34:24.514000Z",
"spacegroup": 8
},
{
"id": "mp-1226898",
"created_at": "2022-09-04T14:39:24.390316Z",
"structure_string": "Ce2 Si3 Ni1\n1.0\n2.037468 -3.528998 0.000000\n2.037468 3.528998 0.000000\n0.000000 0.000000 8.015568\nCe Si Ni\n2 3 1\ndirect\n0.333333 0.666667 0.242822 Ce\n0.333333 0.666667 0.757178 Ce\n0.666667 0.333333 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.666667 0.333333 0.000000 Ni\n",
"nsites": 6,
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"elements": [
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"Si",
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],
"chemical_system": "Ce-Ni-Si",
"density": 6.096346937827697,
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