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{
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{
"id": "mp-1226294",
"created_at": "2022-09-04T14:43:07.996874Z",
"structure_string": "Cr3 Os1\n1.0\n1.438873 -2.145422 0.000000\n1.438873 2.145422 0.000000\n0.000000 0.000000 8.132406\nCr Os\n3 1\ndirect\n0.500000 0.500000 0.736104 Cr\n0.000000 0.000000 0.500000 Cr\n0.500000 0.500000 0.263896 Cr\n0.000000 0.000000 0.000000 Os\n",
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"density": 11.45024755545792,
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"volume": 50.20930857060818,
"volume_molar": 7.559188091861921,
"formula_full": "Cr3 Os1",
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"spacegroup": 65
},
{
"id": "mp-1207023",
"created_at": "2022-09-04T14:43:08.116397Z",
"structure_string": "Yb2 Al1 Ni2\n1.0\n-4.035002 0.000000 0.000000\n-2.017502 -2.687038 4.297320\n-2.017502 2.687038 4.297320\nYb Al Ni\n2 1 2\ndirect\n0.202388 0.297612 0.297612 Yb\n0.797612 0.702388 0.702388 Yb\n0.000000 0.000000 0.000000 Al\n0.500000 0.258580 0.741420 Ni\n0.500000 0.741420 0.258580 Ni\n",
"nsites": 5,
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],
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"density": 8.739711813553788,
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"volume": 93.18483764319976,
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"formula_full": "Yb2 Al1 Ni2",
"formula_reduced": "Yb2AlNi2",
"formula_anonymous": "AB2C2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.258000Z",
"spacegroup": 71
},
{
"id": "mp-1209009",
"created_at": "2022-09-04T14:43:08.248084Z",
"structure_string": "Sc4 Mn6 Si2\n1.0\n2.459874 -4.260627 0.000000\n2.459874 4.260627 0.000000\n0.000000 0.000000 8.097846\nSc Mn Si\n4 6 2\ndirect\n0.333333 0.666667 0.566222 Sc\n0.666667 0.333333 0.433778 Sc\n0.666667 0.333333 0.066222 Sc\n0.333333 0.666667 0.933778 Sc\n0.174602 0.349204 0.250000 Mn\n0.825398 0.650796 0.750000 Mn\n0.650796 0.825398 0.250000 Mn\n0.349204 0.174602 0.750000 Mn\n0.174602 0.825398 0.250000 Mn\n0.825398 0.174602 0.750000 Mn\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
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"Mn",
"Si"
],
"chemical_system": "Mn-Sc-Si",
"density": 5.533376343100271,
"density_atomic": 0.0706960842652126,
"volume": 169.7406599633247,
"volume_molar": 8.518351224953648,
"formula_full": "Sc4 Mn6 Si2",
"formula_reduced": "Sc2Mn3Si",
"formula_anonymous": "AB2C3",
"energy": -95.65903849,
"energy_per_atom": -7.971586540833333,
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"updated_at": "2021-11-28T01:36:05.367000Z",
"spacegroup": 194
},
{
"id": "mp-1184863",
"created_at": "2022-09-04T14:43:07.927975Z",
"structure_string": "K3 Mo1\n1.0\n0.000000 4.623856 4.623856\n4.623856 0.000000 4.623856\n4.623856 4.623856 0.000000\nK Mo\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Mo"
],
"chemical_system": "K-Mo",
"density": 1.7908717561580103,
"density_atomic": 0.020230988083881126,
"volume": 197.71649231442962,
"volume_molar": 29.766913682273834,
"formula_full": "K3 Mo1",
"formula_reduced": "K3Mo",
"formula_anonymous": "AB3",
"energy": -9.51180438,
"energy_per_atom": -2.377951095,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -9.51180438,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.8670556,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.190000Z",
"spacegroup": 225
},
{
"id": "mp-1222352",
"created_at": "2022-09-04T14:43:07.939360Z",
"structure_string": "Li2 Ti2 Rh2 O8\n1.0\n-2.980194 3.084021 4.168654\n2.980194 -3.084021 4.168654\n2.980194 3.084021 -4.168654\nLi Ti Rh O\n2 2 2 8\ndirect\n0.621122 0.371122 0.250000 Li\n0.378878 0.628878 0.750000 Li\n0.000000 0.000000 0.500000 Ti\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Rh\n0.500000 0.000000 0.500000 Rh\n0.782024 0.248653 0.533372 O\n0.215281 0.248653 0.966628 O\n0.763011 0.245028 0.982017 O\n0.763011 0.780994 0.517983 O\n0.217976 0.751347 0.466628 O\n0.784719 0.751347 0.033372 O\n0.236989 0.754972 0.017983 O\n0.236989 0.219006 0.482017 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Rh",
"O"
],
"chemical_system": "Li-O-Rh-Ti",
"density": 4.80450694867572,
"density_atomic": 0.09135037441122901,
"volume": 153.256076838576,
"volume_molar": 6.5923547646234315,
"formula_full": "Li2 Ti2 Rh2 O8",
"formula_reduced": "LiTiRhO4",
"formula_anonymous": "ABCD4",
"energy": -107.81021328,
"energy_per_atom": -7.70072952,
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"band_gap": 1.0782000000000005,
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"total_magnetization": 2.77e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.709000Z",
"spacegroup": 74
},
{
"id": "mp-542200",
"created_at": "2022-09-04T14:43:07.953194Z",
"structure_string": "Cd2 Ag8 Ge4 S14\n1.0\n3.466608 8.904837 0.000000\n-3.466608 8.904837 0.000000\n0.000000 0.598306 10.633342\nCd Ag Ge S\n2 8 4 14\ndirect\n0.969388 0.329883 0.289516 Cd\n0.329883 0.969388 0.789516 Cd\n0.824818 0.184566 0.999705 Ag\n0.184566 0.824818 0.499705 Ag\n0.613375 0.259649 0.386170 Ag\n0.259649 0.613375 0.886170 Ag\n0.469730 0.108207 0.097601 Ag\n0.108207 0.469730 0.597601 Ag\n0.602701 0.844798 0.445096 Ag\n0.844798 0.602701 0.945096 Ag\n0.397663 0.747115 0.168655 Ge\n0.747115 0.397663 0.668655 Ge\n0.034906 0.689543 0.243826 Ge\n0.689543 0.034906 0.743826 Ge\n0.803440 0.134519 0.595875 S\n0.134519 0.803440 0.095875 S\n0.700123 0.967305 0.283735 S\n0.967305 0.700123 0.783735 S\n0.083950 0.453541 0.141480 S\n0.453541 0.083950 0.641480 S\n0.465908 0.864057 0.016723 S\n0.864057 0.465908 0.516723 S\n0.293203 0.936877 0.338985 S\n0.936877 0.293203 0.838985 S\n0.404734 0.673797 0.703357 S\n0.673797 0.404734 0.203357 S\n0.219171 0.558035 0.416077 S\n0.558035 0.219171 0.916077 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Cd",
"Ag",
"Ge",
"S"
],
"chemical_system": "Ag-Cd-Ge-S",
"density": 4.621826450208731,
"density_atomic": 0.04265083560615585,
"volume": 656.4935856956275,
"volume_molar": 14.119631361057827,
"formula_full": "Cd2 Ag8 Ge4 S14",
"formula_reduced": "CdAg4Ge2S7",
"formula_anonymous": "AB2C4D7",
"energy": -115.98304038,
"energy_per_atom": -4.142251442142857,
"energy_above_hull": null,
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"energy_uncorrected": -108.94104038,
"band_gap": 0.6329000000000002,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.975000Z",
"spacegroup": 9
},
{
"id": "mp-1181443",
"created_at": "2022-09-04T14:43:07.956606Z",
"structure_string": "Ho4 Mn4 O12\n1.0\n5.976331 0.000000 0.000000\n0.000000 13.074903 0.000000\n0.000000 0.000000 3.374556\nHo Mn O\n4 4 12\ndirect\n0.689195 0.250000 0.758684 Ho\n0.189195 0.250000 0.741316 Ho\n0.310805 0.750000 0.241316 Ho\n0.810805 0.750000 0.258684 Ho\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.949210 0.250000 0.245018 O\n0.449210 0.250000 0.254982 O\n0.050790 0.750000 0.754982 O\n0.550790 0.750000 0.745018 O\n0.737790 0.078198 0.777325 O\n0.237790 0.421802 0.722675 O\n0.262210 0.578198 0.222675 O\n0.762210 0.921802 0.277325 O\n0.262210 0.921802 0.222675 O\n0.762210 0.578198 0.277325 O\n0.737790 0.421802 0.777325 O\n0.237790 0.078198 0.722675 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ho",
"Mn",
"O"
],
"chemical_system": "Ho-Mn-O",
"density": 6.747421477720456,
"density_atomic": 0.07584731957854093,
"volume": 263.68763077104825,
"volume_molar": 7.9398201458708,
"formula_full": "Ho4 Mn4 O12",
"formula_reduced": "HoMnO3",
"formula_anonymous": "ABC3",
"energy": -169.54607701,
"energy_per_atom": -8.4773038505,
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"updated_at": "2021-11-28T01:36:00.227000Z",
"spacegroup": 62
},
{
"id": "mp-1196502",
"created_at": "2022-09-04T14:43:07.958437Z",
"structure_string": "Rb16 Nb12 H56 O66\n1.0\n10.364537 0.000000 0.000000\n0.000000 15.982433 0.000000\n-8.372812 0.000000 11.493884\nRb Nb H O\n16 12 56 66\ndirect\n0.517398 0.640133 0.896667 Rb\n0.517398 0.859867 0.396667 Rb\n0.482602 0.359867 0.103333 Rb\n0.482602 0.140133 0.603333 Rb\n0.467628 0.889392 0.850932 Rb\n0.467628 0.610608 0.350932 Rb\n0.532372 0.110608 0.149068 Rb\n0.532372 0.389392 0.649068 Rb\n0.906454 0.796284 0.877323 Rb\n0.906454 0.703716 0.377323 Rb\n0.093546 0.203716 0.122677 Rb\n0.093546 0.296284 0.622677 Rb\n0.995876 0.928894 0.165963 Rb\n0.995876 0.571106 0.665963 Rb\n0.004124 0.071106 0.834037 Rb\n0.004124 0.428894 0.334037 Rb\n0.987314 0.606880 0.115888 Nb\n0.987314 0.893120 0.615888 Nb\n0.012686 0.393120 0.884112 Nb\n0.012686 0.106880 0.384112 Nb\n0.807621 0.571693 0.829218 Nb\n0.807621 0.928307 0.329218 Nb\n0.192379 0.428307 0.170782 Nb\n0.192379 0.071693 0.670782 Nb\n0.208424 0.577795 0.012214 Nb\n0.208424 0.922205 0.512214 Nb\n0.791576 0.422205 0.987786 Nb\n0.791576 0.077795 0.487786 Nb\n0.697587 0.819782 0.108776 H\n0.697587 0.680218 0.608776 H\n0.302413 0.180218 0.891224 H\n0.302413 0.319782 0.391224 H\n0.812178 0.757889 0.103663 H\n0.812178 0.742111 0.603663 H\n0.187822 0.242111 0.896337 H\n0.187822 0.257889 0.396337 H\n0.467193 0.898913 0.109432 H\n0.467193 0.601087 0.609432 H\n0.532807 0.101087 0.890568 H\n0.532807 0.398913 0.390568 H\n0.312744 0.868968 0.989297 H\n0.312744 0.631032 0.489297 H\n0.687256 0.131032 0.010703 H\n0.687256 0.368968 0.510703 H\n0.193799 0.757904 0.130811 H\n0.193799 0.742096 0.630811 H\n0.806201 0.242096 0.869189 H\n0.806201 0.257904 0.369189 H\n0.256996 0.842888 0.112237 H\n0.256996 0.657112 0.612237 H\n0.743004 0.157112 0.887763 H\n0.743004 0.342888 0.387763 H\n0.751662 0.010383 0.923227 H\n0.751662 0.489617 0.423227 H\n0.248338 0.989617 0.076773 H\n0.248338 0.510383 0.576773 H\n0.740999 0.965483 0.820295 H\n0.740999 0.534517 0.320295 H\n0.259001 0.034517 0.179705 H\n0.259001 0.465483 0.679705 H\n0.582932 0.720114 0.718985 H\n0.582932 0.779886 0.218985 H\n0.417068 0.279886 0.281015 H\n0.417068 0.220114 0.781015 H\n0.483662 0.802441 0.660004 H\n0.483662 0.697559 0.160004 H\n0.516338 0.197559 0.339996 H\n0.516338 0.302441 0.839996 H\n0.165804 0.785803 0.826650 H\n0.165804 0.714197 0.326650 H\n0.834196 0.214197 0.173350 H\n0.834196 0.285803 0.673350 H\n0.296749 0.730931 0.940760 H\n0.296749 0.769069 0.440760 H\n0.703251 0.269069 0.059240 H\n0.703251 0.230931 0.559240 H\n0.560579 0.934202 0.626698 H\n0.560579 0.565798 0.126698 H\n0.439421 0.065798 0.373302 H\n0.439421 0.434202 0.873302 H\n0.715113 0.968252 0.636566 H\n0.715113 0.531748 0.136566 H\n0.284887 0.031748 0.363434 H\n0.284887 0.468252 0.863434 H\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.149235 0.525461 0.236833 O\n0.149235 0.974539 0.736833 O\n0.850765 0.474539 0.763167 O\n0.850765 0.025461 0.263167 O\n0.832846 0.647087 0.953140 O\n0.832846 0.852913 0.453140 O\n0.167154 0.352913 0.046860 O\n0.167154 0.147087 0.546860 O\n0.655407 0.632364 0.696997 O\n0.655407 0.867636 0.196997 O\n0.344593 0.367636 0.303003 O\n0.344593 0.132364 0.803003 O\n0.373486 0.636281 0.026945 O\n0.373486 0.863719 0.526945 O\n0.626514 0.363719 0.973055 O\n0.626514 0.136281 0.473055 O\n0.164504 0.649780 0.107105 O\n0.164504 0.850220 0.607105 O\n0.835496 0.350220 0.892895 O\n0.835496 0.149780 0.392895 O\n0.816711 0.523909 0.084750 O\n0.816711 0.976091 0.584750 O\n0.183289 0.476091 0.915250 O\n0.183289 0.023909 0.415250 O\n0.977634 0.688759 0.202097 O\n0.977634 0.811241 0.702097 O\n0.022366 0.311241 0.797903 O\n0.022366 0.188759 0.297903 O\n0.012362 0.624215 0.868675 O\n0.012362 0.875785 0.368675 O\n0.987638 0.375785 0.131325 O\n0.987638 0.124215 0.631325 O\n0.669004 0.498793 0.848784 O\n0.669004 0.001207 0.348784 O\n0.330996 0.501207 0.151216 O\n0.330996 0.998793 0.651216 O\n0.723308 0.798019 0.055902 O\n0.723308 0.701981 0.555902 O\n0.276692 0.201981 0.944098 O\n0.276692 0.298019 0.444098 O\n0.349755 0.910948 0.052584 O\n0.349755 0.589052 0.552584 O\n0.650245 0.089052 0.947416 O\n0.650245 0.410948 0.447416 O\n0.191138 0.820231 0.135153 O\n0.191138 0.679769 0.635153 O\n0.808862 0.179769 0.864847 O\n0.808862 0.320231 0.364847 O\n0.796930 0.963465 0.906047 O\n0.796930 0.536535 0.406047 O\n0.203070 0.036535 0.093953 O\n0.203070 0.463465 0.593953 O\n0.549021 0.773073 0.735954 O\n0.549021 0.726927 0.235954 O\n0.450979 0.226927 0.264046 O\n0.450979 0.273073 0.764046 O\n0.276492 0.785291 0.900298 O\n0.276492 0.714709 0.400298 O\n0.723508 0.214709 0.099702 O\n0.723508 0.285291 0.599702 O\n0.656148 0.969964 0.673459 O\n0.656148 0.530036 0.173459 O\n0.343852 0.030036 0.326541 O\n0.343852 0.469964 0.826541 O\n",
"nsites": 150,
"nelements": 4,
"elements": [
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"Nb",
"H",
"O"
],
"chemical_system": "H-Nb-O-Rb",
"density": 3.1351632709217467,
"density_atomic": 0.07878284328682986,
"volume": 1903.9678404838116,
"volume_molar": 7.643974891937826,
"formula_full": "Rb16 Nb12 H56 O66",
"formula_reduced": "Rb8Nb6H28O33",
"formula_anonymous": "A6B8C28D33",
"energy": -944.69406922,
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"updated_at": "2021-11-28T01:36:03.416000Z",
"spacegroup": 14
},
{
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}