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{
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"results": [
{
"id": "mp-1175160",
"created_at": "2022-09-04T14:42:46.753615Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n5.780575 -0.227519 1.322062\n1.747025 11.462683 -2.730935\n0.018353 0.027826 6.420318\nLi Mn Co O\n14 8 2 24\ndirect\n0.833358 0.083320 0.666691 Li\n0.833279 0.583335 0.666588 Li\n0.833943 0.332779 0.666706 Li\n0.832695 0.833823 0.666669 Li\n0.334077 0.333400 0.666910 Li\n0.332556 0.833251 0.666436 Li\n0.486672 0.488639 0.987466 Li\n0.485105 0.988681 0.987583 Li\n0.181672 0.177943 0.345853 Li\n0.179759 0.677951 0.345845 Li\n0.501575 0.249314 0.985443 Li\n0.499899 0.749563 0.985248 Li\n0.166755 0.417086 0.348004 Li\n0.165152 0.917337 0.347917 Li\n0.006922 0.499374 0.992780 Mn\n0.006458 0.999387 0.992833 Mn\n0.660329 0.167291 0.340549 Mn\n0.659601 0.667332 0.340444 Mn\n0.011080 0.252220 0.994674 Mn\n0.009910 0.752086 0.994349 Mn\n0.656693 0.414582 0.339049 Mn\n0.655658 0.914464 0.338708 Mn\n0.333310 0.583339 0.666634 Co\n0.333383 0.083330 0.666701 Co\n0.219315 0.370537 0.000554 O\n0.218136 0.870437 0.000252 O\n0.448587 0.296217 0.333091 O\n0.447273 0.796202 0.332769 O\n0.883290 0.032111 0.319439 O\n0.883852 0.532411 0.319446 O\n0.783497 0.134559 0.013956 O\n0.782675 0.634330 0.013722 O\n0.578636 0.461567 0.650641 O\n0.577985 0.961399 0.650361 O\n0.088770 0.205255 0.683034 O\n0.088011 0.705114 0.682669 O\n0.250782 0.134806 0.990825 O\n0.249847 0.635023 0.990754 O\n0.415986 0.031878 0.342584 O\n0.416762 0.531629 0.342537 O\n0.566322 0.194608 0.650884 O\n0.565556 0.694751 0.650662 O\n0.101053 0.471928 0.682543 O\n0.100449 0.972070 0.682494 O\n0.914141 0.298998 0.323605 O\n0.912794 0.799014 0.323223 O\n0.753877 0.367625 0.010095 O\n0.752567 0.867708 0.009779 O\n",
"nsites": 48,
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"elements": [
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"Co",
"O"
],
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"density_atomic": 0.11209589067401439,
"volume": 428.2048138552073,
"volume_molar": 5.372311798220118,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.03674933,
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"updated_at": "2021-11-28T01:35:54.761000Z",
"spacegroup": 2
},
{
"id": "mp-1225302",
"created_at": "2022-09-04T14:42:42.546703Z",
"structure_string": "Fe10 P6 O34\n1.0\n2.610044 -6.872748 0.000000\n2.610044 6.872748 0.000000\n0.000000 0.000000 16.750123\nFe P O\n10 6 34\ndirect\n0.997599 0.997599 0.500000 Fe\n0.997599 0.997599 0.000000 Fe\n0.928806 0.073128 0.656648 Fe\n0.073128 0.928806 0.343352 Fe\n0.928806 0.073128 0.843352 Fe\n0.073128 0.928806 0.156648 Fe\n0.434044 0.088685 0.639371 Fe\n0.088685 0.434044 0.360629 Fe\n0.434044 0.088685 0.860629 Fe\n0.088685 0.434044 0.139371 Fe\n0.342349 0.646552 0.544073 P\n0.646552 0.342349 0.455927 P\n0.342349 0.646552 0.955927 P\n0.646552 0.342349 0.044073 P\n0.523604 0.488822 0.750000 P\n0.488822 0.523604 0.250000 P\n0.653000 0.826037 0.557890 O\n0.826037 0.653000 0.442110 O\n0.653000 0.826037 0.942110 O\n0.826037 0.653000 0.057890 O\n0.339916 0.160518 0.436625 O\n0.160518 0.339916 0.563375 O\n0.339916 0.160518 0.063375 O\n0.160518 0.339916 0.936625 O\n0.659511 0.288900 0.542433 O\n0.288900 0.659511 0.457567 O\n0.659511 0.288900 0.957567 O\n0.288900 0.659511 0.042433 O\n0.267927 0.736629 0.604687 O\n0.736629 0.267927 0.395313 O\n0.267927 0.736629 0.895313 O\n0.736629 0.267927 0.104687 O\n0.758731 0.178043 0.688900 O\n0.178043 0.758731 0.311100 O\n0.758731 0.178043 0.811100 O\n0.178043 0.758731 0.188900 O\n0.704436 0.800864 0.750000 O\n0.800864 0.704436 0.250000 O\n0.307981 0.208109 0.250000 O\n0.208109 0.307981 0.750000 O\n0.087948 0.967726 0.608799 O\n0.967726 0.087948 0.391201 O\n0.087948 0.967726 0.891201 O\n0.967726 0.087948 0.108799 O\n0.590597 0.441455 0.672464 O\n0.441455 0.590597 0.327536 O\n0.590597 0.441455 0.827536 O\n0.441455 0.590597 0.172464 O\n0.338957 0.961819 0.750000 O\n0.961819 0.338957 0.250000 O\n",
"nsites": 50,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 3.5598399956077436,
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"volume": 600.9332646015234,
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"formula_full": "Fe10 P6 O34",
"formula_reduced": "Fe5P3O17",
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"energy": -377.51006756,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:54.256000Z",
"spacegroup": 40
},
{
"id": "mp-1216267",
"created_at": "2022-09-04T14:42:49.257537Z",
"structure_string": "Y6 Fe4 Ru8\n1.0\n-3.716997 -3.693750 -0.118755\n-0.088432 3.663036 -3.690875\n7.477874 -7.668041 -7.548127\nY Fe Ru\n6 4 8\ndirect\n0.332082 0.666015 0.915895 Y\n0.996622 0.997331 0.250574 Y\n0.665863 0.334086 0.583608 Y\n0.334137 0.665914 0.666392 Y\n0.003378 0.002669 0.999426 Y\n0.667918 0.333985 0.334105 Y\n0.500000 0.500000 0.125000 Fe\n0.168262 0.835973 0.458633 Fe\n0.831738 0.164027 0.791367 Fe\n0.500000 0.000000 0.125000 Fe\n0.169638 0.337679 0.455678 Ru\n0.830362 0.662321 0.794322 Ru\n0.335552 0.671403 0.287959 Ru\n0.000000 0.000000 0.625000 Ru\n0.664448 0.328597 0.962041 Ru\n0.000000 0.500000 0.125000 Ru\n0.667655 0.834761 0.458325 Ru\n0.332345 0.165239 0.791675 Ru\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Fe",
"Ru"
],
"chemical_system": "Fe-Ru-Y",
"density": 8.237465130368077,
"density_atomic": 0.057042503210930524,
"volume": 315.5541742871976,
"volume_molar": 10.557286972017092,
"formula_full": "Y6 Fe4 Ru8",
"formula_reduced": "Y3(FeRu2)2",
"formula_anonymous": "A2B3C4",
"energy": -151.41014623,
"energy_per_atom": -8.411674790555557,
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"updated_at": "2021-11-28T01:35:50.222000Z",
"spacegroup": 2
},
{
"id": "mp-1008965",
"created_at": "2022-09-04T14:42:49.443606Z",
"structure_string": "Cd1 N1\n1.0\n1.669472 -2.891611 0.000000\n1.669472 2.891611 0.000000\n0.000000 0.000000 2.975371\nCd N\n1 1\ndirect\n0.666667 0.333333 0.000000 Cd\n0.000000 0.000000 0.500000 N\n",
"nsites": 2,
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"elements": [
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],
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"density": 7.307466834424701,
"density_atomic": 0.06962093740219116,
"volume": 28.726990394373153,
"volume_molar": 8.649898988304153,
"formula_full": "Cd1 N1",
"formula_reduced": "CdN",
"formula_anonymous": "AB",
"energy": -7.26954896,
"energy_per_atom": -3.63477448,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:53.442000Z",
"spacegroup": 187
},
{
"id": "mp-763299",
"created_at": "2022-09-04T14:42:42.930894Z",
"structure_string": "Ni6 O2 F10\n1.0\n-0.000657 4.702189 0.000000\n-0.000198 -0.000001 9.296491\n4.711474 -0.000657 -0.000101\nNi O F\n6 2 10\ndirect\n0.010581 0.000012 0.012499 Ni\n0.494192 0.163086 0.498058 Ni\n0.494185 0.836881 0.498126 Ni\n0.510723 0.499985 0.487453 Ni\n0.994184 0.663259 0.001924 Ni\n0.994221 0.336755 0.001896 Ni\n0.803991 0.499999 0.189956 O\n0.304016 0.000030 0.310001 O\n0.702784 0.000003 0.705713 F\n0.203135 0.500001 0.794297 F\n0.802511 0.166655 0.197805 F\n0.802448 0.833318 0.197691 F\n0.302425 0.333518 0.302239 F\n0.302421 0.666477 0.302245 F\n0.694557 0.331356 0.693063 F\n0.694563 0.668647 0.693066 F\n0.194523 0.831171 0.807044 F\n0.194544 0.168846 0.806924 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Ni-O",
"density": 4.629066530372037,
"density_atomic": 0.08739701112995091,
"volume": 205.9566999749653,
"volume_molar": 6.890556876190719,
"formula_full": "Ni6 O2 F10",
"formula_reduced": "Ni3OF5",
"formula_anonymous": "AB3C5",
"energy": -99.73407349,
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"updated_at": "2021-11-28T01:35:58.209000Z",
"spacegroup": 31
},
{
"id": "mp-765189",
"created_at": "2022-09-04T14:42:42.563432Z",
"structure_string": "Li6 V6 O10 F6\n1.0\n4.167377 0.036982 4.300978\n4.237039 0.058621 -4.372418\n0.093865 8.427219 -0.021696\nLi V O F\n6 6 10 6\ndirect\n0.488110 0.519363 0.505219 Li\n0.987826 0.019745 0.005399 Li\n0.511524 0.991367 0.242863 Li\n0.011051 0.491796 0.742879 Li\n0.246263 0.996413 0.626539 Li\n0.746654 0.496588 0.126508 Li\n0.267786 0.479979 0.123314 V\n0.006021 0.746854 0.382590 V\n0.505108 0.247030 0.882774 V\n0.767300 0.980500 0.623347 V\n0.998339 0.251004 0.374805 V\n0.498366 0.750906 0.874557 V\n0.989149 0.765092 0.611764 O\n0.489111 0.265315 0.111833 O\n0.784169 0.986836 0.382632 O\n0.283625 0.486944 0.882697 O\n0.970109 0.219660 0.610243 O\n0.469897 0.719799 0.110479 O\n0.516002 0.791119 0.638438 O\n0.015864 0.291347 0.137972 O\n0.723064 0.005619 0.863240 O\n0.223776 0.504682 0.362835 O\n0.240557 0.006702 0.378716 F\n0.740069 0.507003 0.879017 F\n0.259933 0.997166 0.872851 F\n0.760414 0.497558 0.372816 F\n0.499970 0.241789 0.636801 F\n0.999938 0.741824 0.136872 F\n",
"nsites": 28,
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"elements": [
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"V",
"O",
"F"
],
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"density": 3.3594821155877104,
"density_atomic": 0.09117888984425122,
"volume": 307.0886259728395,
"volume_molar": 6.604753326440826,
"formula_full": "Li6 V6 O10 F6",
"formula_reduced": "Li3V3O5F3",
"formula_anonymous": "A3B3C3D5",
"energy": -202.90603211,
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"updated_at": "2021-11-28T01:35:54.420000Z",
"spacegroup": 1
},
{
"id": "mp-1385949",
"created_at": "2022-09-04T14:42:42.729852Z",
"structure_string": "Ca1 Co4 O8\n1.0\n5.727742 -2.820048 0.000000\n5.727742 2.820048 0.000000\n4.339295 0.000000 4.682971\nCa Co O\n1 4 8\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.275613 0.772764 0.772764 O\n0.227236 0.227236 0.724387 O\n0.724387 0.227236 0.227236 O\n0.227236 0.724387 0.227236 O\n0.277214 0.277214 0.277214 O\n0.722786 0.722786 0.722786 O\n0.772764 0.275613 0.772764 O\n0.772764 0.772764 0.275613 O\n",
"nsites": 13,
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"elements": [
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"Co",
"O"
],
"chemical_system": "Ca-Co-O",
"density": 4.4323131019282345,
"density_atomic": 0.08593141048049044,
"volume": 151.2834471971279,
"volume_molar": 7.008078566762553,
"formula_full": "Ca1 Co4 O8",
"formula_reduced": "Ca(CoO2)4",
"formula_anonymous": "AB4C8",
"energy": -90.28205794,
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"spacegroup": 166
},
{
"id": "mp-1239144",
"created_at": "2022-09-04T14:42:47.611948Z",
"structure_string": "Hf4 Cr4 Cu4 S16\n1.0\n6.432187 -0.021017 0.577507\n-0.077332 7.340349 1.163573\n-0.020547 -0.050788 12.590324\nHf Cr Cu S\n4 4 4 16\ndirect\n0.862943 0.298497 0.301907 Hf\n0.239801 0.869015 0.999661 Hf\n0.759769 0.121243 0.999518 Hf\n0.629202 0.446121 0.699879 Hf\n0.149510 0.704147 0.705526 Cr\n0.364078 0.558803 0.293434 Cr\n0.364648 0.042256 0.297967 Cr\n0.620262 0.947293 0.701206 Cr\n0.133683 0.198016 0.701383 Cu\n0.875793 0.800731 0.299377 Cu\n0.249586 0.382501 0.996950 Cu\n0.750964 0.636719 0.003227 Cu\n0.097624 0.648104 0.887153 S\n0.899175 0.354951 0.108192 S\n0.103493 0.150902 0.889381 S\n0.898594 0.847855 0.112611 S\n0.193948 0.781935 0.361136 S\n0.815699 0.204964 0.627498 S\n0.205671 0.283860 0.370373 S\n0.827277 0.726570 0.632874 S\n0.309578 0.964160 0.636536 S\n0.679600 0.019239 0.371083 S\n0.294189 0.468056 0.628780 S\n0.677910 0.546452 0.368082 S\n0.399509 0.094518 0.112262 S\n0.598292 0.903783 0.887988 S\n0.401894 0.594446 0.111999 S\n0.597310 0.404863 0.894017 S\n",
"nsites": 28,
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],
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"density": 4.714997613107458,
"density_atomic": 0.04706710242343329,
"volume": 594.8953421458051,
"volume_molar": 12.79479817096571,
"formula_full": "Hf4 Cr4 Cu4 S16",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy": -190.04521612,
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"spacegroup": 1
},
{
"id": "mp-758622",
"created_at": "2022-09-04T14:42:42.742014Z",
"structure_string": "Li6 Ti2 Fe6 O16\n1.0\n5.619396 0.000000 0.000000\n0.008106 6.608352 0.000000\n0.001190 0.012776 10.259946\nLi Ti Fe O\n6 2 6 16\ndirect\n0.915380 0.618337 0.505722 Li\n0.914774 0.616511 0.001425 Li\n0.581150 0.129569 0.754025 Li\n0.426173 0.877575 0.501114 Li\n0.427019 0.876330 0.005210 Li\n0.089733 0.373255 0.254598 Li\n0.081020 0.874347 0.750837 Ti\n0.083900 0.875376 0.250427 Ti\n0.912088 0.132115 0.502337 Fe\n0.912741 0.132243 0.001162 Fe\n0.583023 0.622383 0.750457 Fe\n0.581356 0.622659 0.250382 Fe\n0.414516 0.372979 0.500828 Fe\n0.415377 0.372170 0.001654 Fe\n0.927466 0.093179 0.815633 O\n0.958767 0.105692 0.317484 O\n0.903988 0.661611 0.807648 O\n0.910225 0.648892 0.302954 O\n0.572891 0.615111 0.563757 O\n0.572260 0.614499 0.063723 O\n0.587880 0.134013 0.556254 O\n0.587538 0.130952 0.039001 O\n0.455062 0.385099 0.817198 O\n0.421131 0.398530 0.315795 O\n0.397393 0.859062 0.803360 O\n0.387803 0.844766 0.307340 O\n0.083784 0.367207 0.539139 O\n0.086340 0.364598 0.056597 O\n0.067932 0.888054 0.569685 O\n0.072737 0.889370 0.069234 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density": 3.1747917319525123,
"density_atomic": 0.07873963072384241,
"volume": 381.0025488335949,
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"formula_full": "Li6 Ti2 Fe6 O16",
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{
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{
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{
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"elements": [
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"density": 3.8853250506466326,
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"volume": 78.43456752499516,
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}