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{
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"results": [
{
"id": "mp-772031",
"created_at": "2022-09-04T14:39:18.256396Z",
"structure_string": "Nb2 Fe2 P4 O16\n1.0\n10.149737 0.000000 -0.250679\n0.000000 6.167651 0.000000\n-0.117775 0.000000 4.997859\nNb Fe P O\n2 2 4 16\ndirect\n0.220043 0.750000 0.448123 Nb\n0.779957 0.250000 0.551877 Nb\n0.278014 0.250000 0.955592 Fe\n0.721986 0.750000 0.044408 Fe\n0.094055 0.250000 0.423609 P\n0.401988 0.750000 0.897178 P\n0.598012 0.250000 0.102822 P\n0.905945 0.750000 0.576391 P\n0.051848 0.750000 0.679049 O\n0.110227 0.250000 0.726941 O\n0.166735 0.048923 0.296385 O\n0.166735 0.451077 0.296385 O\n0.326103 0.943303 0.747994 O\n0.326103 0.556697 0.747994 O\n0.377550 0.750000 0.199528 O\n0.452099 0.250000 0.149863 O\n0.547901 0.750000 0.850137 O\n0.622450 0.250000 0.800472 O\n0.673897 0.056697 0.252006 O\n0.673897 0.443303 0.252006 O\n0.833265 0.548923 0.703615 O\n0.833265 0.951077 0.703615 O\n0.889773 0.750000 0.273059 O\n0.948152 0.250000 0.320951 O\n",
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"Fe",
"P",
"O"
],
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"density_atomic": 0.07675479225842285,
"volume": 312.684059116404,
"volume_molar": 7.845947572529776,
"formula_full": "Nb2 Fe2 P4 O16",
"formula_reduced": "NbFe(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -199.1678273,
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"spacegroup": 11
},
{
"id": "mp-1174877",
"created_at": "2022-09-04T14:46:31.336443Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.985406 0.000000 0.000000\n0.156754 5.048795 0.000000\n1.119177 2.065883 14.440001\nLi Mn Co O\n7 2 3 12\ndirect\n0.918615 0.079814 0.658882 Li\n0.569090 0.412657 0.342186 Li\n0.248506 0.750187 0.000971 Li\n0.430910 0.587343 0.657814 Li\n0.081385 0.920186 0.341118 Li\n0.751494 0.249813 0.999029 Li\n0.500000 0.000000 0.500000 Li\n0.835590 0.666947 0.831643 Mn\n0.164410 0.333053 0.168357 Mn\n0.333748 0.166712 0.831524 Co\n0.000000 0.500000 0.500000 Co\n0.666252 0.833288 0.168476 Co\n0.413467 0.879094 0.752336 O\n0.038865 0.245628 0.426210 O\n0.742497 0.544130 0.089596 O\n0.869206 0.372545 0.757414 O\n0.523211 0.685308 0.427860 O\n0.204401 0.043082 0.091796 O\n0.476789 0.314692 0.572140 O\n0.130794 0.627455 0.242586 O\n0.795599 0.956918 0.908204 O\n0.961135 0.754372 0.573790 O\n0.586533 0.120906 0.247664 O\n0.257503 0.455870 0.910404 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.022646169810816,
"density_atomic": 0.11026885880995987,
"volume": 217.64984474322168,
"volume_molar": 5.461325005982612,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.5265483,
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"updated_at": "2021-11-28T01:37:34.591000Z",
"spacegroup": 2
},
{
"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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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8674663209586577,
"density_atomic": 0.08158538662039315,
"volume": 539.3122693004647,
"volume_molar": 7.381396362096421,
"formula_full": "Li4 Mn1 V3 P8 O28",
"formula_reduced": "Li4MnV3(P2O7)4",
"formula_anonymous": "AB3C4D8E28",
"energy": -344.35953195,
"energy_per_atom": -7.826352998863637,
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"energy_uncorrected": -318.35553195,
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"updated_at": "2021-11-28T01:38:22.897000Z",
"spacegroup": 1
},
{
"id": "mp-752954",
"created_at": "2022-09-04T14:39:40.982000Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n2.886329 5.003148 0.002942\n-2.890916 1.673310 4.905264\n5.734002 -3.310193 4.864655\nLi Cr Co O\n4 2 6 16\ndirect\n0.500143 0.999993 0.500022 Li\n0.000031 0.500024 0.999976 Li\n0.000003 0.999992 0.499986 Li\n0.499955 0.500008 0.000009 Li\n0.500251 0.499975 0.500000 Cr\n0.999674 0.000034 0.999977 Cr\n0.499785 0.000026 0.999985 Co\n0.000326 0.499991 0.500035 Co\n0.252025 0.753203 0.248436 Co\n0.747930 0.246870 0.751567 Co\n0.748201 0.752991 0.248218 Co\n0.251763 0.246953 0.751763 Co\n0.499924 0.963632 0.234679 O\n0.999940 0.456691 0.742492 O\n0.499779 0.036340 0.765316 O\n0.000416 0.543327 0.257531 O\n0.999726 0.960379 0.242314 O\n0.499878 0.456126 0.744959 O\n0.999987 0.039606 0.757724 O\n0.500295 0.543857 0.255016 O\n0.747343 0.263307 0.522921 O\n0.256617 0.772641 0.019619 O\n0.251900 0.264956 0.522717 O\n0.743115 0.772787 0.019628 O\n0.748613 0.735021 0.477261 O\n0.256348 0.227272 0.980405 O\n0.253165 0.736793 0.477077 O\n0.742868 0.227204 0.980368 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Li-O",
"density": 4.373982252462035,
"density_atomic": 0.09948672544861069,
"volume": 281.4445834229738,
"volume_molar": 6.053210348259682,
"formula_full": "Li4 Cr2 Co6 O16",
"formula_reduced": "Li2CrCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -195.52332539,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:38.334000Z",
"spacegroup": 12
},
{
"id": "mp-1100582",
"created_at": "2022-09-04T14:43:20.366311Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.885615 0.000000 0.000000\n0.000000 5.860567 0.000000\n0.000000 0.055646 17.073155\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.746252 0.867433 Li\n0.500000 0.241090 0.626941 Li\n0.500000 0.751005 0.378270 Li\n0.000000 0.996475 0.740993 Li\n0.000000 0.506235 0.509955 Li\n0.000000 0.996355 0.251746 Li\n0.500000 0.249006 0.127688 Li\n0.000000 0.500454 0.997906 Li\n0.500000 0.759353 0.626873 Li\n0.000000 0.000988 0.997671 Mn\n0.000000 0.995184 0.506889 Mn\n0.000000 0.507142 0.733843 Co\n0.000000 0.500344 0.255010 Co\n0.500000 0.247569 0.377318 Co\n0.500000 0.749283 0.128825 Co\n0.500000 0.253329 0.867330 Co\n0.500000 0.770924 0.996949 O\n0.500000 0.270414 0.749663 O\n0.500000 0.774614 0.500600 O\n0.000000 0.031655 0.873613 O\n0.000000 0.499590 0.629745 O\n0.000000 0.014312 0.384249 O\n0.500000 0.260703 0.255506 O\n0.000000 0.523992 0.130159 O\n0.500000 0.730625 0.750776 O\n0.500000 0.226870 0.497786 O\n0.500000 0.733833 0.252321 O\n0.000000 0.002258 0.613832 O\n0.000000 0.483970 0.374217 O\n0.000000 0.974030 0.124253 O\n0.500000 0.229858 0.000483 O\n0.000000 0.472289 0.871157 O\n",
"nsites": 32,
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],
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"density": 4.158114742638044,
"density_atomic": 0.11083021430968092,
"volume": 288.72992982388223,
"volume_molar": 5.433663371951065,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.98947869,
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"updated_at": "2021-11-28T01:36:14.237000Z",
"spacegroup": 6
},
{
"id": "mp-754774",
"created_at": "2022-09-04T14:40:28.325537Z",
"structure_string": "Li2 Mn3 Co3 O12\n1.0\n-5.694721 0.000000 0.000000\n-0.225170 -5.989084 0.000000\n1.579273 1.965375 6.261474\nLi Mn Co O\n2 3 3 12\ndirect\n0.196835 0.693786 0.689681 Li\n0.803165 0.306214 0.310319 Li\n0.000000 0.500000 0.000000 Mn\n0.331054 0.840608 0.329096 Mn\n0.668946 0.159392 0.670904 Mn\n0.500000 0.500000 0.000000 Co\n0.832906 0.834352 0.333136 Co\n0.167094 0.165648 0.666864 Co\n0.248755 0.720427 0.015499 O\n0.745047 0.717769 0.027326 O\n0.084735 0.612389 0.310618 O\n0.411907 0.936668 0.636241 O\n0.583630 0.610510 0.303271 O\n0.922288 0.939903 0.640534 O\n0.077712 0.060097 0.359466 O\n0.416370 0.389490 0.696729 O\n0.588093 0.063332 0.363759 O\n0.915265 0.387611 0.689382 O\n0.254953 0.282231 0.972674 O\n0.751245 0.279573 0.984501 O\n",
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"volume": 213.55484926744592,
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"formula_full": "Li2 Mn3 Co3 O12",
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},
{
"id": "mp-1302768",
"created_at": "2022-09-04T14:47:00.503828Z",
"structure_string": "Li4 Cr2 Co6 O16\n1.0\n-0.053696 3.361680 -4.735283\n-8.788845 -1.691092 -4.842455\n-2.898590 5.030049 -0.041533\nLi Cr Co O\n4 2 6 16\ndirect\n0.564107 0.318404 0.562704 Li\n0.064023 0.818107 0.052743 Li\n0.935967 0.181903 0.947257 Li\n0.435882 0.681607 0.437296 Li\n0.253729 0.249855 0.252704 Cr\n0.746324 0.750129 0.747286 Cr\n0.499994 0.500003 0.000000 Co\n0.999999 0.500000 0.000004 Co\n0.499997 0.999999 0.000000 Co\n0.999994 0.000000 0.500000 Co\n0.499998 0.999998 0.500006 Co\n0.999997 0.499998 0.499998 Co\n0.849608 0.390240 0.859121 O\n0.368009 0.896887 0.369319 O\n0.631979 0.103119 0.630686 O\n0.150380 0.609765 0.140883 O\n0.353863 0.388848 0.355854 O\n0.856698 0.884543 0.846986 O\n0.904244 0.391950 0.358432 O\n0.401562 0.892161 0.849985 O\n0.357716 0.388367 0.908072 O\n0.845615 0.885150 0.396700 O\n0.154386 0.114852 0.603301 O\n0.642277 0.611633 0.091934 O\n0.598453 0.107832 0.150011 O\n0.095767 0.608044 0.641563 O\n0.143297 0.115456 0.153013 O\n0.646134 0.611151 0.644142 O\n",
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"elements": [
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"O"
],
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"density": 4.441006789749814,
"density_atomic": 0.10101120619741026,
"volume": 277.1969670897551,
"volume_molar": 5.9618541216414025,
"formula_full": "Li4 Cr2 Co6 O16",
"formula_reduced": "Li2CrCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -196.16438284,
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"updated_at": "2021-11-28T01:37:49.152000Z",
"spacegroup": 12
},
{
"id": "mp-1272159",
"created_at": "2022-09-04T14:39:27.873486Z",
"structure_string": "Li4 V6 O12\n1.0\n1.691082 -4.163927 -2.582425\n4.371860 -0.188251 5.141570\n-4.353327 -4.418251 2.492030\nLi V O\n4 6 12\ndirect\n0.005270 0.673778 0.670027 Li\n0.493619 0.168317 0.170684 Li\n0.000560 0.328911 0.327365 Li\n0.496309 0.829181 0.829620 Li\n0.748152 0.582678 0.082666 V\n0.253114 0.086476 0.589446 V\n0.249373 0.411611 0.908075 V\n0.750829 0.916796 0.416630 V\n0.247745 0.752220 0.249993 V\n0.751225 0.248571 0.752100 V\n0.385719 0.144273 0.866178 O\n0.903823 0.643255 0.355363 O\n0.595139 0.852065 0.142264 O\n0.121192 0.370351 0.649706 O\n0.878965 0.315839 0.033201 O\n0.370108 0.808978 0.527066 O\n0.357172 0.467786 0.180957 O\n0.876641 0.971066 0.690226 O\n0.619486 0.527327 0.811939 O\n0.133539 0.026763 0.309556 O\n0.134596 0.685645 0.968567 O\n0.627425 0.188114 0.468370 O\n",
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"elements": [
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"density": 3.823428656831856,
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"formula_full": "Li4 V6 O12",
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"spacegroup": 5
},
{
"id": "mp-1238796",
"created_at": "2022-09-04T14:42:20.544926Z",
"structure_string": "Rb2 Cr4 S8\n1.0\n-4.145943 4.145943 4.445062\n4.145943 -4.145943 4.445062\n4.145943 4.145943 -4.445062\nRb Cr S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.750000 0.250000 0.500000 Rb\n0.875000 0.625000 0.250000 Cr\n0.375000 0.125000 0.750000 Cr\n0.375000 0.625000 0.750000 Cr\n0.375000 0.625000 0.250000 Cr\n0.534371 0.365493 0.168877 S\n0.634507 0.465629 0.831123 S\n0.196616 0.365493 0.831123 S\n0.634507 0.803384 0.168877 S\n0.215629 0.884507 0.331123 S\n0.115493 0.446616 0.331123 S\n0.553384 0.884507 0.668877 S\n0.115493 0.784371 0.668877 S\n",
"nsites": 14,
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"elements": [
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],
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