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{
"id": "mp-1661499",
"created_at": "2022-09-04T14:39:06.723135Z",
"structure_string": "Li8 Co6 Sb10 O32\n1.0\n-3.093937 5.361230 -0.000210\n-9.341986 -5.395938 -0.002895\n3.126311 5.379447 10.438607\nLi Co Sb O\n8 6 10 32\ndirect\n0.552833 0.785242 0.894526 Li\n0.047163 0.295720 0.905767 Li\n0.506698 0.491372 0.987021 Li\n0.009382 0.016009 0.981328 Li\n0.748554 0.246516 0.502952 Li\n0.246733 0.753670 0.506412 Li\n0.303937 0.375663 0.392243 Li\n0.828365 0.848503 0.342902 Li\n0.892971 0.282931 0.213853 Co\n0.397315 0.771997 0.204835 Co\n0.388016 0.437968 0.716229 Co\n0.882718 0.941759 0.727042 Co\n0.895737 0.437980 0.716038 Co\n0.390517 0.941703 0.726968 Co\n0.739447 0.579119 0.520718 Sb\n0.238089 0.078875 0.523913 Sb\n0.139675 0.686248 0.720834 Sb\n0.633917 0.192966 0.732463 Sb\n0.014361 0.640474 0.971259 Sb\n0.507293 0.153408 0.985973 Sb\n0.141265 0.520538 0.213297 Sb\n0.643227 0.025885 0.205043 Sb\n0.646161 0.520818 0.213205 Sb\n0.151785 0.025903 0.204845 Sb\n0.845347 0.650443 0.310193 O\n0.346945 0.154945 0.305924 O\n0.947739 0.394224 0.104770 O\n0.452261 0.899096 0.095432 O\n0.342217 0.646980 0.316535 O\n0.845594 0.157004 0.309263 O\n0.094502 0.894654 0.812079 O\n0.593715 0.397610 0.812732 O\n0.452585 0.377624 0.095034 O\n0.953791 0.923952 0.092093 O\n0.698640 0.450926 0.601888 O\n0.193847 0.959515 0.611359 O\n0.194271 0.478843 0.612656 O\n0.681682 0.988145 0.636775 O\n0.076530 0.437407 0.843963 O\n0.568885 0.952341 0.862288 O\n0.958272 0.715523 0.613566 O\n0.457008 0.209621 0.616811 O\n0.427771 0.715488 0.613125 O\n0.926721 0.209391 0.616842 O\n0.083061 0.419265 0.314796 O\n0.591411 0.916807 0.299212 O\n0.602139 0.419480 0.314618 O\n0.108331 0.916264 0.298350 O\n0.302684 0.664053 0.838696 O\n0.784792 0.179351 0.864366 O\n0.858992 0.664307 0.838830 O\n0.351383 0.179024 0.864517 O\n0.704685 0.131982 0.093197 O\n0.227920 0.609745 0.101376 O\n0.202083 0.132241 0.093301 O\n0.670790 0.610326 0.101438 O\n",
"nsites": 56,
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"elements": [
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"Co",
"Sb",
"O"
],
"chemical_system": "Co-Li-O-Sb",
"density": 5.095332510149663,
"density_atomic": 0.08034520663991573,
"volume": 696.9924198586731,
"volume_molar": 7.4953329661463375,
"formula_full": "Li8 Co6 Sb10 O32",
"formula_reduced": "Li4Co3Sb5O16",
"formula_anonymous": "A3B4C5D16",
"energy": -361.75243145,
"energy_per_atom": -6.459864847321429,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.8189000000000002,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.252000Z",
"spacegroup": 8
},
{
"id": "mp-579214",
"created_at": "2022-09-04T14:39:44.107643Z",
"structure_string": "Rb12 Mo16 P16 O88\n1.0\n7.247641 -7.282635 0.000000\n7.247641 7.282635 0.000000\n0.000000 0.000000 19.603163\nRb Mo P O\n12 16 16 88\ndirect\n0.791938 0.791938 0.000000 Rb\n0.013261 0.112887 0.875373 Rb\n0.387987 0.513361 0.629486 Rb\n0.112887 0.013261 0.124627 Rb\n0.612013 0.486639 0.129486 Rb\n0.887113 0.986739 0.624627 Rb\n0.710785 0.289215 0.750000 Rb\n0.486639 0.612013 0.870514 Rb\n0.986739 0.887113 0.375373 Rb\n0.289215 0.710785 0.250000 Rb\n0.208062 0.208062 0.500000 Rb\n0.513361 0.387987 0.370514 Rb\n0.017373 0.633474 0.560704 Mo\n0.982627 0.366526 0.060704 Mo\n0.391665 0.755770 0.434684 Mo\n0.896196 0.744823 0.814306 Mo\n0.255177 0.103804 0.685694 Mo\n0.516513 0.862170 0.689535 Mo\n0.755770 0.391665 0.565316 Mo\n0.744823 0.896196 0.185694 Mo\n0.137830 0.483487 0.810465 Mo\n0.608335 0.244230 0.934684 Mo\n0.633474 0.017373 0.439296 Mo\n0.103804 0.255177 0.314306 Mo\n0.483487 0.137830 0.189535 Mo\n0.366526 0.982627 0.939296 Mo\n0.244230 0.608335 0.065316 Mo\n0.862170 0.516513 0.310465 Mo\n0.738582 0.156329 0.080097 P\n0.453326 0.857827 0.090443 P\n0.644323 0.952712 0.840871 P\n0.764069 0.656492 0.669151 P\n0.355677 0.047288 0.340871 P\n0.843671 0.261418 0.419903 P\n0.857827 0.453326 0.909557 P\n0.343508 0.235931 0.830849 P\n0.261418 0.843671 0.580097 P\n0.142173 0.546674 0.409557 P\n0.546674 0.142173 0.590443 P\n0.656492 0.764069 0.330849 P\n0.235931 0.343508 0.169151 P\n0.156329 0.738582 0.919903 P\n0.047288 0.355677 0.659129 P\n0.952712 0.644323 0.159129 P\n0.814282 0.399163 0.393406 O\n0.766583 0.677715 0.358192 O\n0.977069 0.207260 0.396114 O\n0.885826 0.523096 0.535931 O\n0.637667 0.950063 0.761702 O\n0.230675 0.021838 0.986967 O\n0.683304 0.905037 0.358473 O\n0.480924 0.721540 0.734561 O\n0.730351 0.170621 0.395014 O\n0.476904 0.114174 0.964069 O\n0.135938 0.554575 0.490225 O\n0.677715 0.766583 0.641808 O\n0.738047 0.155878 0.000662 O\n0.021838 0.230675 0.013033 O\n0.355082 0.749655 0.114023 O\n0.318052 0.907465 0.364030 O\n0.286619 0.480381 0.145826 O\n0.170622 0.730351 0.604986 O\n0.269649 0.829378 0.895014 O\n0.656155 0.764962 0.251865 O\n0.407094 0.181202 0.609782 O\n0.094963 0.316696 0.141527 O\n0.519619 0.713381 0.354174 O\n0.864062 0.445425 0.990225 O\n0.905037 0.683304 0.641527 O\n0.485451 0.091744 0.374076 O\n0.480381 0.286619 0.854174 O\n0.792740 0.022931 0.103886 O\n0.362333 0.049937 0.261702 O\n0.022932 0.792740 0.896114 O\n0.181202 0.407094 0.390218 O\n0.399163 0.814282 0.606594 O\n0.681948 0.092535 0.864030 O\n0.343845 0.235038 0.751865 O\n0.322285 0.233417 0.141808 O\n0.930938 0.878992 0.764816 O\n0.749392 0.854015 0.865220 O\n0.445425 0.864062 0.009775 O\n0.145985 0.250608 0.634780 O\n0.612918 0.013665 0.215821 O\n0.566588 0.372252 0.986394 O\n0.978162 0.769325 0.513033 O\n0.372252 0.566588 0.013606 O\n0.278460 0.519076 0.765439 O\n0.986335 0.387082 0.284179 O\n0.114174 0.476904 0.035931 O\n0.627748 0.433412 0.513606 O\n0.985959 0.407450 0.878168 O\n0.049937 0.362333 0.738298 O\n0.721540 0.480924 0.265439 O\n0.749655 0.355082 0.885977 O\n0.908256 0.514549 0.125924 O\n0.907465 0.318052 0.635970 O\n0.644918 0.250345 0.614023 O\n0.091744 0.485451 0.625924 O\n0.013665 0.612918 0.784179 O\n0.844122 0.261953 0.499338 O\n0.950063 0.637667 0.238298 O\n0.185718 0.600837 0.893406 O\n0.554575 0.135938 0.509775 O\n0.592906 0.818798 0.109782 O\n0.713381 0.519619 0.645826 O\n0.407450 0.985959 0.121832 O\n0.433412 0.627748 0.486394 O\n0.854015 0.749392 0.134780 O\n0.818798 0.592906 0.890218 O\n0.592550 0.014041 0.621832 O\n0.519076 0.278460 0.234561 O\n0.829378 0.269649 0.104986 O\n0.387082 0.986335 0.715821 O\n0.769325 0.978162 0.486967 O\n0.261953 0.844122 0.500662 O\n0.514549 0.908256 0.874076 O\n0.233417 0.322285 0.858192 O\n0.316696 0.094963 0.858473 O\n0.207260 0.977068 0.603886 O\n0.092535 0.681948 0.135970 O\n0.121008 0.069062 0.735184 O\n0.250345 0.644918 0.385977 O\n0.250608 0.145985 0.365220 O\n0.235038 0.343845 0.248135 O\n0.014041 0.592550 0.378168 O\n0.600837 0.185718 0.106594 O\n0.069062 0.121008 0.264816 O\n0.878992 0.930938 0.235184 O\n0.523096 0.885826 0.464069 O\n0.764962 0.656155 0.748135 O\n0.155878 0.738047 0.999338 O\n",
"nsites": 132,
"nelements": 4,
"elements": [
"Rb",
"Mo",
"P",
"O"
],
"chemical_system": "Mo-O-P-Rb",
"density": 3.582197508920312,
"density_atomic": 0.06378705731451827,
"volume": 2069.3853198014845,
"volume_molar": 9.441007335244057,
"formula_full": "Rb12 Mo16 P16 O88",
"formula_reduced": "Rb3Mo4(P2O11)2",
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"energy": -1025.74601442,
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"energy_uncorrected": -914.05801442,
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"updated_at": "2021-11-28T01:34:24.254000Z",
"spacegroup": 20
},
{
"id": "mp-1379262",
"created_at": "2022-09-04T14:39:25.780981Z",
"structure_string": "Fe24 O32\n1.0\n6.091477 0.000000 0.000000\n0.000000 6.092231 0.000000\n0.000000 0.047245 16.978533\nFe O\n24 32\ndirect\n0.251574 0.500232 0.503383 Fe\n0.251555 0.504847 0.004568 Fe\n0.247884 0.997412 0.757218 Fe\n0.500000 0.498184 0.693652 Fe\n0.500000 0.748327 0.877089 Fe\n0.000000 0.251786 0.131715 Fe\n0.256040 0.995535 0.252745 Fe\n0.500000 0.755582 0.376658 Fe\n0.500000 0.247064 0.881205 Fe\n0.500000 0.244206 0.375838 Fe\n0.500000 0.998145 0.569233 Fe\n0.000000 0.493695 0.817387 Fe\n0.500000 0.501553 0.190833 Fe\n0.000000 0.244825 0.630345 Fe\n0.000000 0.501183 0.314052 Fe\n0.000000 0.000152 0.444164 Fe\n0.748426 0.500232 0.503383 Fe\n0.748445 0.504847 0.004568 Fe\n0.000000 0.006449 0.944815 Fe\n0.000000 0.751561 0.129422 Fe\n0.743960 0.995535 0.252745 Fe\n0.752116 0.997412 0.757218 Fe\n0.000000 0.752447 0.631354 Fe\n0.500000 0.995018 0.070997 Fe\n0.740800 0.490887 0.884778 O\n0.000000 0.272402 0.009966 O\n0.500000 0.274542 0.496381 O\n0.763164 0.497148 0.625041 O\n0.265190 0.499912 0.380021 O\n0.000000 0.245832 0.748783 O\n0.784694 0.990975 0.131857 O\n0.500000 0.722362 0.001155 O\n0.500000 0.770707 0.258197 O\n0.500000 0.752172 0.756189 O\n0.256267 0.016147 0.883098 O\n0.000000 0.279397 0.509235 O\n0.236836 0.497148 0.625041 O\n0.500000 0.278240 0.001344 O\n0.000000 0.240486 0.251011 O\n0.216121 0.510206 0.123889 O\n0.259200 0.490887 0.884778 O\n0.724312 0.999493 0.375422 O\n0.000000 0.719442 0.509639 O\n0.500000 0.248812 0.761802 O\n0.275688 0.999493 0.375422 O\n0.783879 0.510206 0.123889 O\n0.000000 0.747052 0.750325 O\n0.500000 0.723294 0.496835 O\n0.734810 0.499912 0.380021 O\n0.000000 0.737346 0.010081 O\n0.215306 0.990975 0.131857 O\n0.000000 0.760056 0.248066 O\n0.779208 0.998966 0.630261 O\n0.500000 0.227717 0.256648 O\n0.220792 0.998966 0.630261 O\n0.743733 0.016147 0.883098 O\n",
"nsites": 56,
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"elements": [
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"O"
],
"chemical_system": "Fe-O",
"density": 4.881486573801198,
"density_atomic": 0.08887689894618703,
"volume": 630.084990182958,
"volume_molar": 6.775822324366056,
"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -399.06648845,
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"spacegroup": 6
},
{
"id": "mp-757508",
"created_at": "2022-09-04T14:39:19.761366Z",
"structure_string": "Li6 Mn15 O32\n1.0\n2.886043 5.030445 0.000000\n-2.886043 5.030445 0.000000\n0.000000 6.674801 18.940149\nLi Mn O\n6 15 32\ndirect\n0.433638 0.433638 0.091428 Li\n0.566362 0.566362 0.908572 Li\n0.933492 0.933492 0.849242 Li\n0.060783 0.060783 0.656065 Li\n0.939217 0.939217 0.343935 Li\n0.066508 0.066508 0.150758 Li\n0.755532 0.755532 0.120301 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.498330 0.498330 0.749800 Mn\n0.244468 0.244468 0.879699 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.499461 0.001735 0.750003 Mn\n0.001735 0.499461 0.750003 Mn\n0.249853 0.249853 0.376921 Mn\n0.750147 0.750147 0.623079 Mn\n0.000000 0.000000 0.500000 Mn\n0.500539 0.998265 0.249997 Mn\n0.998265 0.500539 0.249997 Mn\n0.501670 0.501670 0.250200 Mn\n0.614773 0.082981 0.065823 O\n0.082981 0.614773 0.065823 O\n0.145555 0.145555 0.810098 O\n0.640750 0.640750 0.059545 O\n0.852707 0.852707 0.949413 O\n0.631017 0.631017 0.802098 O\n0.147293 0.147293 0.050587 O\n0.359250 0.359250 0.940455 O\n0.917019 0.385227 0.934177 O\n0.855533 0.407451 0.691238 O\n0.385227 0.917019 0.934177 O\n0.407451 0.855533 0.691238 O\n0.596314 0.145600 0.806909 O\n0.145600 0.596314 0.806909 O\n0.366712 0.366712 0.698909 O\n0.647493 0.647493 0.558552 O\n0.131210 0.131210 0.552589 O\n0.853304 0.853304 0.690772 O\n0.352625 0.913880 0.441258 O\n0.913880 0.352625 0.441258 O\n0.086120 0.647375 0.558742 O\n0.144467 0.592549 0.308762 O\n0.647375 0.086120 0.558742 O\n0.592549 0.144467 0.308762 O\n0.146696 0.146696 0.309228 O\n0.868790 0.868790 0.447411 O\n0.368983 0.368983 0.197902 O\n0.633288 0.633288 0.301091 O\n0.352507 0.352507 0.441448 O\n0.854445 0.854445 0.189902 O\n0.854400 0.403686 0.193091 O\n0.403686 0.854400 0.193091 O\n",
"nsites": 53,
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"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O",
"density": 4.159875859983635,
"density_atomic": 0.09637253440019913,
"volume": 549.9492187256465,
"volume_molar": 6.248814350977114,
"formula_full": "Li6 Mn15 O32",
"formula_reduced": "Li6Mn15O32",
"formula_anonymous": "A6B15C32",
"energy": -408.6191834,
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"updated_at": "2021-11-28T01:34:24.255000Z",
"spacegroup": 12
},
{
"id": "mp-1221820",
"created_at": "2022-09-04T14:39:24.895472Z",
"structure_string": "Mn2 In1 Sn1 Pd4\n1.0\n7.557341 -2.268046 0.000000\n7.557341 2.268046 0.000000\n6.876674 0.000000 3.868952\nMn In Sn Pd\n2 1 1 4\ndirect\n0.250353 0.250353 0.250353 Mn\n0.749647 0.749647 0.749647 Mn\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 Sn\n0.624736 0.624736 0.624736 Pd\n0.125216 0.125216 0.125216 Pd\n0.874784 0.874784 0.874784 Pd\n0.375264 0.375264 0.375264 Pd\n",
"nsites": 8,
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"elements": [
"Mn",
"In",
"Sn",
"Pd"
],
"chemical_system": "In-Mn-Pd-Sn",
"density": 9.628945087448095,
"density_atomic": 0.06031783880169665,
"volume": 132.6307467066438,
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"formula_full": "Mn2 In1 Sn1 Pd4",
"formula_reduced": "Mn2InSnPd4",
"formula_anonymous": "ABC2D4",
"energy": -49.06358103,
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"updated_at": "2021-11-28T01:34:24.255000Z",
"spacegroup": 166
},
{
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