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{
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"results": [
{
"id": "mp-1407206",
"created_at": "2022-09-04T14:48:05.752490Z",
"structure_string": "Li2 B2 H8\n1.0\n4.072911 0.000000 0.000000\n-0.000264 4.080363 0.000000\n-0.010607 -0.019123 5.066643\nLi B H\n2 2 8\ndirect\n0.748214 0.759068 0.749589 Li\n0.251786 0.240932 0.250411 Li\n0.257685 0.244246 0.751489 B\n0.742315 0.755754 0.248511 B\n0.757361 0.507400 0.388262 H\n0.995557 0.748982 0.109633 H\n0.756012 0.001259 0.381695 H\n0.243988 0.998741 0.618305 H\n0.004443 0.251018 0.890367 H\n0.505484 0.249968 0.887766 H\n0.242639 0.492600 0.611738 H\n0.494516 0.750032 0.112234 H\n",
"nsites": 12,
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"volume": 84.20231377463467,
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"formula_full": "Li2 B2 H8",
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"spacegroup": 11
},
{
"id": "mp-981749",
"created_at": "2022-09-04T14:48:14.622225Z",
"structure_string": "Tc1 Ag3\n1.0\n-2.128696 2.128696 3.879988\n2.128696 -2.128696 3.879988\n2.128696 2.128696 -3.879988\nTc Ag\n1 3\ndirect\n0.000000 0.000000 0.000000 Tc\n0.750000 0.250000 0.500000 Ag\n0.250000 0.750000 0.500000 Ag\n0.500000 0.500000 0.000000 Ag\n",
"nsites": 4,
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"volume": 70.32628266501662,
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"formula_full": "Tc1 Ag3",
"formula_reduced": "TcAg3",
"formula_anonymous": "AB3",
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"updated_at": "2021-11-28T01:38:40.225000Z",
"spacegroup": 139
},
{
"id": "mp-1184176",
"created_at": "2022-09-04T14:48:05.764801Z",
"structure_string": "Dy4 Sc4 S12\n1.0\n6.365002 0.000000 0.000000\n0.000000 7.002078 0.000000\n0.000000 0.000000 9.559355\nDy Sc S\n4 4 12\ndirect\n0.041944 0.604171 0.250000 Dy\n0.458056 0.104171 0.250000 Dy\n0.958056 0.395829 0.750000 Dy\n0.541944 0.895829 0.750000 Dy\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.173445 0.317379 0.070814 S\n0.326555 0.817379 0.070814 S\n0.673445 0.182621 0.570814 S\n0.826555 0.682621 0.929186 S\n0.644628 0.453492 0.250000 S\n0.355372 0.546508 0.750000 S\n0.826555 0.682621 0.570814 S\n0.173445 0.317379 0.429186 S\n0.326555 0.817379 0.429186 S\n0.673445 0.182621 0.929186 S\n0.144628 0.046508 0.750000 S\n0.855372 0.953492 0.250000 S\n",
"nsites": 20,
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"elements": [
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"Sc",
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],
"chemical_system": "Dy-S-Sc",
"density": 4.734014674724402,
"density_atomic": 0.046943548684200934,
"volume": 426.0436324178255,
"volume_molar": 12.828473621609222,
"formula_full": "Dy4 Sc4 S12",
"formula_reduced": "DyScS3",
"formula_anonymous": "ABC3",
"energy": -139.11711203000002,
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"updated_at": "2021-11-28T01:38:28.908000Z",
"spacegroup": 62
},
{
"id": "mp-568512",
"created_at": "2022-09-04T14:48:05.771411Z",
"structure_string": "Ba6 Mg23\n1.0\n0.000000 7.618175 7.618175\n7.618175 0.000000 7.618175\n7.618175 7.618175 0.000000\nBa Mg\n6 23\ndirect\n0.212951 0.787049 0.212951 Ba\n0.212951 0.787049 0.787049 Ba\n0.212951 0.212951 0.787049 Ba\n0.787049 0.212951 0.212951 Ba\n0.787049 0.787049 0.212951 Ba\n0.787049 0.212951 0.787049 Ba\n0.623873 0.623873 0.623873 Mg\n0.176540 0.470380 0.176540 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.823460 0.823460 0.823460 Mg\n0.823460 0.823460 0.529620 Mg\n0.176540 0.176540 0.470380 Mg\n0.623873 0.623873 0.128381 Mg\n0.376127 0.871619 0.376127 Mg\n0.500000 0.500000 0.000000 Mg\n0.128381 0.623873 0.623873 Mg\n0.871619 0.376127 0.376127 Mg\n0.823460 0.529620 0.823460 Mg\n0.176540 0.176540 0.176540 Mg\n0.470380 0.176540 0.176540 Mg\n0.500000 0.000000 0.500000 Mg\n0.623873 0.128381 0.623873 Mg\n0.376127 0.376127 0.376127 Mg\n0.376127 0.376127 0.871619 Mg\n0.500000 0.000000 0.000000 Mg\n0.529620 0.823460 0.823460 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Ba",
"Mg"
],
"chemical_system": "Ba-Mg",
"density": 2.597055465336217,
"density_atomic": 0.03279556881975745,
"volume": 884.2658030840181,
"volume_molar": 18.36266598422896,
"formula_full": "Ba6 Mg23",
"formula_reduced": "Ba6Mg23",
"formula_anonymous": "A6B23",
"energy": -50.47299638,
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"updated_at": "2021-11-28T01:38:27.141000Z",
"spacegroup": 225
},
{
"id": "mp-1027987",
"created_at": "2022-09-04T14:48:05.807070Z",
"structure_string": "Y1 Mg14 B1\n1.0\n6.560981 0.321736 0.000000\n-3.001859 5.199371 0.000000\n0.000000 0.000000 10.228374\nY Mg B\n1 14 1\ndirect\n0.112404 0.306201 0.125000 Y\n0.159909 0.329954 0.625000 Mg\n0.146592 0.823296 0.625000 Mg\n0.587947 0.278525 0.125000 Mg\n0.660118 0.334569 0.625000 Mg\n0.587947 0.809420 0.125000 Mg\n0.660118 0.825548 0.625000 Mg\n0.343511 0.172389 0.377945 Mg\n0.343511 0.172389 0.872055 Mg\n0.343511 0.671123 0.377945 Mg\n0.343511 0.671123 0.872055 Mg\n0.827781 0.163891 0.384059 Mg\n0.827781 0.163891 0.865941 Mg\n0.910665 0.705333 0.299482 Mg\n0.910665 0.705333 0.950518 Mg\n0.234031 0.867015 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Y",
"Mg",
"B"
],
"chemical_system": "B-Mg-Y",
"density": 2.036280997266099,
"density_atomic": 0.04459322653551987,
"volume": 358.79888590827824,
"volume_molar": 13.504608721692701,
"formula_full": "Y1 Mg14 B1",
"formula_reduced": "YMg14B",
"formula_anonymous": "ABC14",
"energy": -33.58849015,
"energy_per_atom": -2.099280634375,
"energy_above_hull": null,
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"total_magnetization": 1.14e-05,
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"updated_at": "2021-11-28T01:38:24.040000Z",
"spacegroup": 38
},
{
"id": "mp-1210300",
"created_at": "2022-09-04T14:48:05.814028Z",
"structure_string": "Pr2 Zr12 P18 O72\n1.0\n4.458963 -7.723150 0.000000\n4.458963 7.723150 0.000000\n0.000000 0.000000 23.388252\nPr Zr P O\n2 12 18 72\ndirect\n0.000000 0.000000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.333333 0.666667 0.524880 Zr\n0.666667 0.333333 0.475120 Zr\n0.666667 0.333333 0.975120 Zr\n0.333333 0.666667 0.024880 Zr\n0.000000 0.000000 0.650693 Zr\n0.000000 0.000000 0.349307 Zr\n0.000000 0.000000 0.849307 Zr\n0.000000 0.000000 0.150693 Zr\n0.333333 0.666667 0.813054 Zr\n0.666667 0.333333 0.186946 Zr\n0.666667 0.333333 0.686946 Zr\n0.333333 0.666667 0.313054 Zr\n0.374822 0.322887 0.579771 P\n0.625178 0.677113 0.420229 P\n0.677113 0.051935 0.579771 P\n0.322887 0.374822 0.920229 P\n0.322887 0.948066 0.420229 P\n0.677113 0.625178 0.079771 P\n0.948066 0.625178 0.579771 P\n0.051935 0.677113 0.920229 P\n0.051935 0.374822 0.420229 P\n0.948066 0.322887 0.079771 P\n0.625178 0.948066 0.920229 P\n0.374822 0.051935 0.079771 P\n0.292349 0.000000 0.750000 P\n0.707651 0.000000 0.250000 P\n0.000000 0.292349 0.750000 P\n0.000000 0.707651 0.250000 P\n0.707651 0.707651 0.750000 P\n0.292349 0.292349 0.250000 P\n0.449996 0.278191 0.527395 O\n0.550004 0.721809 0.472605 O\n0.721809 0.171805 0.527395 O\n0.278191 0.449996 0.972605 O\n0.278191 0.828195 0.472605 O\n0.721809 0.550004 0.027395 O\n0.828195 0.550004 0.527395 O\n0.171805 0.721809 0.972605 O\n0.171805 0.449996 0.472605 O\n0.828195 0.278191 0.027395 O\n0.550004 0.828195 0.972605 O\n0.449996 0.171805 0.027395 O\n0.378321 0.495698 0.571388 O\n0.621679 0.504302 0.428612 O\n0.504302 0.882623 0.571388 O\n0.495698 0.378321 0.928612 O\n0.495698 0.117377 0.428612 O\n0.504302 0.621679 0.071388 O\n0.117377 0.621679 0.571388 O\n0.882623 0.504302 0.928612 O\n0.882623 0.378321 0.428612 O\n0.117377 0.495698 0.071388 O\n0.621679 0.117377 0.928612 O\n0.378321 0.882623 0.071388 O\n0.178306 0.173709 0.582454 O\n0.821694 0.826291 0.417546 O\n0.826291 0.004596 0.582454 O\n0.173709 0.178306 0.917546 O\n0.173709 0.995404 0.417546 O\n0.826291 0.821694 0.082454 O\n0.995404 0.821694 0.582454 O\n0.004596 0.826291 0.917546 O\n0.004596 0.178306 0.417546 O\n0.995404 0.173709 0.082454 O\n0.821694 0.995404 0.917546 O\n0.178306 0.004596 0.082454 O\n0.030305 0.205153 0.696928 O\n0.969695 0.794847 0.303072 O\n0.794847 0.825152 0.696928 O\n0.205153 0.030305 0.803072 O\n0.205153 0.174848 0.303072 O\n0.794847 0.969695 0.196928 O\n0.174848 0.969695 0.696928 O\n0.825152 0.794847 0.803072 O\n0.825152 0.030305 0.303072 O\n0.174848 0.205153 0.196928 O\n0.969695 0.174848 0.803072 O\n0.030305 0.825152 0.196928 O\n0.469318 0.327846 0.634786 O\n0.530682 0.672154 0.365214 O\n0.672154 0.141473 0.634786 O\n0.327846 0.469318 0.865214 O\n0.327846 0.858527 0.365214 O\n0.672154 0.530682 0.134786 O\n0.858527 0.530682 0.634786 O\n0.141473 0.672154 0.865214 O\n0.141473 0.469318 0.365214 O\n0.858527 0.327846 0.134786 O\n0.530682 0.858527 0.865214 O\n0.469318 0.141473 0.134786 O\n0.469193 0.159466 0.739582 O\n0.530807 0.840534 0.260418 O\n0.840534 0.309727 0.739582 O\n0.159466 0.469193 0.760418 O\n0.159466 0.690273 0.260418 O\n0.840534 0.530807 0.239582 O\n0.690273 0.530807 0.739582 O\n0.309727 0.840534 0.760418 O\n0.309727 0.469193 0.260418 O\n0.690273 0.159466 0.239582 O\n0.530807 0.690273 0.760418 O\n0.469193 0.309727 0.239582 O\n",
"nsites": 104,
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"elements": [
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],
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"density": 3.1811723999291144,
"density_atomic": 0.0645620394116727,
"volume": 1610.8536989802244,
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"formula_full": "Pr2 Zr12 P18 O72",
"formula_reduced": "PrZr6(PO4)9",
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"energy": -902.76833591,
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"updated_at": "2021-11-28T01:38:17.988000Z",
"spacegroup": 165
},
{
"id": "mp-774323",
"created_at": "2022-09-04T14:48:05.817628Z",
"structure_string": "Li4 Mn1 V3 P8 O28\n1.0\n4.849739 -8.276968 0.031631\n4.894133 8.303468 -0.037805\n2.594282 -0.021030 6.674929\nLi Mn V P O\n4 1 3 8 28\ndirect\n0.069336 0.430125 0.324671 Li\n0.318292 0.180759 0.674514 Li\n0.567611 0.928866 0.324861 Li\n0.820420 0.682219 0.674753 Li\n0.258880 0.257740 0.267961 Mn\n0.756653 0.756480 0.271585 V\n0.494238 0.994325 0.727575 V\n0.993458 0.492377 0.727974 V\n0.349259 0.528283 0.522851 P\n0.850430 0.029390 0.521488 P\n0.670523 0.455127 0.086840 P\n0.172287 0.955326 0.087731 P\n0.294302 0.581460 0.913674 P\n0.794837 0.078669 0.913920 P\n0.219611 0.899971 0.481842 P\n0.720477 0.401350 0.477984 P\n0.190138 0.123917 0.084333 O\n0.016924 0.193364 0.391882 O\n0.203127 0.045251 0.505053 O\n0.277972 0.482180 0.114686 O\n0.486694 0.310901 0.144891 O\n0.335540 0.371621 0.481316 O\n0.199393 0.541599 0.506454 O\n0.700228 0.042749 0.505940 O\n0.556973 0.235056 0.605044 O\n0.056322 0.731143 0.604619 O\n0.625611 0.059348 0.916534 O\n0.125020 0.561287 0.913608 O\n0.345255 0.498989 0.753304 O\n0.751748 0.405447 0.246695 O\n0.251989 0.906495 0.248845 O\n0.688434 0.622307 0.085281 O\n0.515795 0.692534 0.395407 O\n0.707375 0.551103 0.494032 O\n0.878456 0.416829 0.517277 O\n0.379164 0.915696 0.517555 O\n0.937041 0.261227 0.851073 O\n0.438142 0.764418 0.846706 O\n0.275433 0.970181 0.887132 O\n0.775131 0.471988 0.885879 O\n0.778256 0.974861 0.113742 O\n0.988569 0.813121 0.148587 O\n0.833494 0.871524 0.481673 O\n0.845586 0.997973 0.752225 O\n",
"nsites": 44,
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"elements": [
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"V",
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],
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"volume": 539.3122693004647,
"volume_molar": 7.381396362096421,
"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
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"energy": -344.35953195,
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"spacegroup": 1
},
{
"id": "mp-972569",
"created_at": "2022-09-04T14:48:05.830457Z",
"structure_string": "Sm1 Mn4 Al8\n1.0\n-4.416484 4.416484 2.476049\n4.416484 -4.416484 2.476049\n4.416484 4.416484 -2.476049\nSm Mn Al\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.279825 0.500000 0.779825 Al\n0.720175 0.500000 0.220175 Al\n0.500000 0.720175 0.220175 Al\n0.500000 0.279825 0.779825 Al\n0.657231 0.000000 0.657231 Al\n0.342769 0.000000 0.342769 Al\n0.000000 0.342769 0.342769 Al\n0.000000 0.657231 0.657231 Al\n",
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"volume": 193.18462049888416,
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"formula_full": "Sm1 Mn4 Al8",
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"energy": -75.34119198,
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{
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"structure_string": "Na2 Mn6 O8\n1.0\n-1.537357 4.653371 2.348776\n4.653370 -1.537350 2.348766\n3.097595 3.097588 -4.673206\nNa Mn O\n2 6 8\ndirect\n0.000165 0.000070 0.499935 Na\n0.000165 0.000069 0.999935 Na\n0.500096 0.500093 0.499885 Mn\n0.001687 0.500073 0.751548 Mn\n0.998516 0.499950 0.248416 Mn\n0.500096 0.500055 0.999887 Mn\n0.500122 0.001610 0.251580 Mn\n0.500077 0.998480 0.748323 Mn\n0.728830 0.270602 0.999833 O\n0.729733 0.271504 0.499868 O\n0.271612 0.729620 0.999865 O\n0.270708 0.728723 0.499833 O\n0.275909 0.275854 0.775664 O\n0.275973 0.275798 0.275675 O\n0.724390 0.724340 0.724113 O\n0.724458 0.724278 0.224127 O\n",
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"elements": [
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],
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"density": 4.6399271949819125,
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"formula_full": "Na2 Mn6 O8",
"formula_reduced": "NaMn3O4",
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"updated_at": "2021-11-28T01:38:20.488000Z",
"spacegroup": 12
},
{
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"created_at": "2022-09-04T14:48:05.779410Z",
"structure_string": "H4 Xe4 N4 O12 F8\n1.0\n17.867375 0.000000 0.000000\n0.000000 6.157664 0.000000\n0.000000 0.000000 5.041987\nH Xe N O F\n4 4 4 12 8\ndirect\n0.240580 0.750000 0.529518 H\n0.740580 0.750000 0.970482 H\n0.759420 0.250000 0.470482 H\n0.259420 0.250000 0.029518 H\n0.413264 0.750000 0.796753 Xe\n0.913264 0.750000 0.703247 Xe\n0.586736 0.250000 0.203247 Xe\n0.086736 0.250000 0.296753 Xe\n0.174119 0.750000 0.829565 N\n0.674119 0.750000 0.670435 N\n0.825881 0.250000 0.170435 N\n0.325881 0.250000 0.329565 N\n0.108788 0.750000 0.898128 O\n0.608788 0.750000 0.601872 O\n0.891212 0.250000 0.101872 O\n0.391212 0.250000 0.398128 O\n0.184719 0.750000 0.554752 O\n0.684719 0.750000 0.945248 O\n0.815281 0.250000 0.445248 O\n0.315281 0.250000 0.054752 O\n0.230493 0.750000 0.969830 O\n0.730493 0.750000 0.530170 O\n0.769507 0.250000 0.030170 O\n0.269507 0.250000 0.469830 O\n0.334358 0.750000 0.481485 F\n0.834358 0.750000 0.018515 F\n0.665642 0.250000 0.518515 F\n0.165642 0.250000 0.981485 F\n0.488094 0.750000 0.105843 F\n0.988094 0.750000 0.394157 F\n0.511906 0.250000 0.894157 F\n0.011906 0.250000 0.605843 F\n",
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"density": 2.7815366371074024,
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"formula_full": "H4 Xe4 N4 O12 F8",
"formula_reduced": "HXeNO3F2",
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"updated_at": "2021-11-28T01:38:29.173000Z",
"spacegroup": 62
},
{
"id": "mp-550474",
"created_at": "2022-09-04T14:48:05.864530Z",
"structure_string": "Li4 C1 O4\n1.0\n3.771305 -2.778474 0.000000\n3.771305 2.778474 0.000000\n1.724290 0.000000 4.355397\nLi C O\n4 1 4\ndirect\n0.428764 0.946273 0.428764 Li\n0.946273 0.428764 0.428764 Li\n0.428764 0.428764 0.946273 Li\n0.817268 0.817268 0.817268 Li\n0.039879 0.039879 0.039879 C\n0.851568 0.270687 0.851568 O\n0.173569 0.173569 0.173569 O\n0.270687 0.851568 0.851568 O\n0.851568 0.851568 0.270687 O\n",
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"O"
],
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"volume": 91.27581876691822,
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"formula_full": "Li4 C1 O4",
"formula_reduced": "Li4CO4",
"formula_anonymous": "AB4C4",
"energy": -54.59729091,
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"updated_at": "2021-11-28T01:38:27.816000Z",
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},
{
"id": "mp-1209373",
"created_at": "2022-09-04T14:48:05.870901Z",
"structure_string": "Rb3 Gd1 V2 O8\n1.0\n-3.068671 -5.315093 0.000000\n-3.068671 5.315093 0.000000\n0.000000 0.000000 -7.909223\nRb Gd V O\n3 1 2 8\ndirect\n0.666667 0.333333 0.309547 Rb\n0.333333 0.666667 0.690453 Rb\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.748186 V\n0.333333 0.666667 0.251814 V\n0.666667 0.333333 0.960912 O\n0.333333 0.666667 0.039088 O\n0.823165 0.646329 0.671508 O\n0.176835 0.353671 0.328492 O\n0.823165 0.176835 0.671508 O\n0.176835 0.823165 0.328492 O\n0.353671 0.176835 0.671508 O\n0.646329 0.823165 0.328492 O\n",
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],
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"density_atomic": 0.054262902759914036,
"volume": 258.00315294489377,
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"formula_full": "Rb3 Gd1 V2 O8",
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]
}