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{
"id": "mp-1521115",
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"structure_string": "Ba1 Sr1 Ce1 Zr1 O6\n1.0\n-0.000000 -4.341544 -4.341544\n4.341544 0.000000 -4.341544\n4.341544 -4.341544 -0.000000\nBa Sr Ce Zr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Zr\n0.743228 0.256772 0.256772 O\n0.256772 0.743228 0.743228 O\n0.743228 0.256772 0.743228 O\n0.256772 0.743228 0.256772 O\n0.743228 0.743228 0.256772 O\n0.256772 0.256772 0.743228 O\n",
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"spacegroup": 216
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{
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"structure_string": "Ho4 Co2 Si4\n1.0\n2.063954 5.196625 0.000000\n-2.063954 5.196625 0.000000\n0.000000 4.827880 8.708110\nHo Co Si\n4 2 4\ndirect\n0.998400 0.998400 0.329237 Ho\n0.001600 0.001600 0.670763 Ho\n0.813440 0.813440 0.107681 Ho\n0.186560 0.186560 0.892319 Ho\n0.726966 0.726966 0.624474 Co\n0.273034 0.273034 0.375526 Co\n0.650660 0.650660 0.434067 Si\n0.349340 0.349340 0.565933 Si\n0.506780 0.506780 0.125460 Si\n0.493220 0.493220 0.874540 Si\n",
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"formula_full": "Ho4 Co2 Si4",
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},
{
"id": "mp-570093",
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"structure_string": "Dy2 Zn4\n1.0\n-2.254797 3.576743 3.734077\n2.254797 -3.576743 3.734077\n2.254797 3.576743 -3.734077\nDy Zn\n2 4\ndirect\n0.714103 0.464103 0.250000 Dy\n0.285897 0.535897 0.750000 Dy\n0.882348 0.833734 0.048614 Zn\n0.117652 0.166266 0.951386 Zn\n0.714880 0.166266 0.548614 Zn\n0.285120 0.833734 0.451386 Zn\n",
"nsites": 6,
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"elements": [
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"updated_at": "2021-11-28T01:35:02.921000Z",
"spacegroup": 74
},
{
"id": "mp-626037",
"created_at": "2022-09-04T14:40:36.057667Z",
"structure_string": "Si4 H4 O10\n1.0\n2.603673 8.355758 0.000000\n-2.603673 8.355758 0.000000\n0.000000 2.080333 5.579708\nSi H O\n4 4 10\ndirect\n0.364392 0.443965 0.497792 Si\n0.556035 0.635608 0.502208 Si\n0.051047 0.140146 0.806855 Si\n0.859854 0.948953 0.193145 Si\n0.145313 0.531789 0.870738 H\n0.468211 0.854687 0.129262 H\n0.212110 0.233589 0.867783 H\n0.766411 0.787890 0.132217 H\n0.502943 0.497057 0.500000 O\n0.941322 0.058678 0.000000 O\n0.084477 0.714134 0.379124 O\n0.285866 0.915523 0.620876 O\n0.808495 0.430003 0.653449 O\n0.569997 0.191505 0.346551 O\n0.285113 0.379668 0.770659 O\n0.620332 0.714887 0.229341 O\n0.173938 0.147157 0.953207 O\n0.852843 0.826062 0.046793 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "H-O-Si",
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"density_atomic": 0.07414105211688474,
"volume": 242.78047702401994,
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"formula_full": "Si4 H4 O10",
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"updated_at": "2021-11-28T01:35:04.976000Z",
"spacegroup": 5
},
{
"id": "mp-754696",
"created_at": "2022-09-04T14:40:36.064791Z",
"structure_string": "Pr1 Ti1 O3\n1.0\n3.943236 0.000000 0.000000\n0.000000 3.943236 0.000000\n0.000000 0.000000 3.943236\nPr Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"Ti",
"O"
],
"chemical_system": "O-Pr-Ti",
"density": 6.412430763114484,
"density_atomic": 0.08154769578221216,
"volume": 61.31381091813314,
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"formula_full": "Pr1 Ti1 O3",
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"formula_anonymous": "ABC3",
"energy": -44.94246743,
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"energy_uncorrected": -42.88146743,
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"updated_at": "2021-11-28T01:35:07.569000Z",
"spacegroup": 221
},
{
"id": "mp-1094646",
"created_at": "2022-09-04T14:40:36.067290Z",
"structure_string": "Mg2 Ga4\n1.0\n1.593397 5.437494 0.000000\n-1.593397 5.437494 0.000000\n0.000000 2.094310 6.736239\nMg Ga\n2 4\ndirect\n0.639022 0.639022 0.467161 Mg\n0.360978 0.360978 0.532839 Mg\n0.309910 0.309910 0.130321 Ga\n0.027617 0.027617 0.185082 Ga\n0.972383 0.972383 0.814918 Ga\n0.690090 0.690090 0.869679 Ga\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ga-Mg",
"density": 4.659000799624479,
"density_atomic": 0.05140211411103528,
"volume": 116.72671647394145,
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"formula_full": "Mg2 Ga4",
"formula_reduced": "MgGa2",
"formula_anonymous": "AB2",
"energy": -15.53971401,
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"updated_at": "2021-11-28T01:35:04.071000Z",
"spacegroup": 12
},
{
"id": "mp-642315",
"created_at": "2022-09-04T14:40:36.073459Z",
"structure_string": "Lu24 Cu4 Te8\n1.0\n3.944321 0.000000 0.000000\n0.000000 11.316518 0.000000\n0.000000 0.000000 21.144737\nLu Cu Te\n24 4 8\ndirect\n0.750000 0.939984 0.641362 Lu\n0.250000 0.380333 0.475697 Lu\n0.250000 0.119667 0.975697 Lu\n0.250000 0.309429 0.108649 Lu\n0.750000 0.236875 0.231899 Lu\n0.250000 0.763125 0.768101 Lu\n0.750000 0.690571 0.891351 Lu\n0.250000 0.029705 0.154521 Lu\n0.750000 0.112316 0.493681 Lu\n0.250000 0.470295 0.654521 Lu\n0.750000 0.880333 0.024303 Lu\n0.750000 0.560016 0.141362 Lu\n0.750000 0.809429 0.391351 Lu\n0.750000 0.619667 0.524303 Lu\n0.250000 0.439984 0.858638 Lu\n0.250000 0.060016 0.358638 Lu\n0.250000 0.190571 0.608649 Lu\n0.250000 0.736875 0.268101 Lu\n0.750000 0.387684 0.993681 Lu\n0.750000 0.529705 0.345479 Lu\n0.250000 0.612316 0.006319 Lu\n0.750000 0.263125 0.731899 Lu\n0.750000 0.970295 0.845479 Lu\n0.250000 0.887684 0.506319 Lu\n0.750000 0.136201 0.076652 Cu\n0.250000 0.636201 0.423348 Cu\n0.250000 0.863799 0.923348 Cu\n0.750000 0.363799 0.576652 Cu\n0.250000 0.733094 0.625769 Te\n0.750000 0.266906 0.374231 Te\n0.250000 0.045902 0.738710 Te\n0.250000 0.454098 0.238710 Te\n0.750000 0.233094 0.874231 Te\n0.750000 0.545902 0.761290 Te\n0.250000 0.766906 0.125769 Te\n0.750000 0.954098 0.261290 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Cu",
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],
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"density": 9.63123023942213,
"density_atomic": 0.03814302588760577,
"volume": 943.816049258375,
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"formula_full": "Lu24 Cu4 Te8",
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"energy": -175.42637033,
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"updated_at": "2021-11-28T01:35:05.267000Z",
"spacegroup": 62
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{
"id": "mp-997007",
"created_at": "2022-09-04T14:40:55.076867Z",
"structure_string": "Ag2 Pt2 O4\n1.0\n1.562494 5.406463 0.000000\n-1.562494 5.406463 0.000000\n0.000000 0.567691 6.504829\nAg Pt O\n2 2 4\ndirect\n0.639240 0.639240 0.551590 Ag\n0.360760 0.360760 0.448410 Ag\n0.115690 0.115690 0.056620 Pt\n0.884310 0.884310 0.943380 Pt\n0.683100 0.683100 0.872870 O\n0.431920 0.431920 0.752080 O\n0.568080 0.568080 0.247920 O\n0.316900 0.316900 0.127130 O\n",
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"formula_full": "Ag2 Pt2 O4",
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{
"id": "mp-1204510",
"created_at": "2022-09-04T14:40:36.071934Z",
"structure_string": "Zn6 H42 C18 N6 O36\n1.0\n6.407157 -11.097522 0.000000\n6.407157 11.097522 0.000000\n0.000000 0.000000 8.281175\nZn H C N O\n6 42 18 6 36\ndirect\n0.664694 0.996468 0.913152 Zn\n0.003532 0.668226 0.913152 Zn\n0.331774 0.335306 0.913152 Zn\n0.335306 0.003532 0.413152 Zn\n0.996468 0.331774 0.413152 Zn\n0.668226 0.664694 0.413152 Zn\n0.722268 0.866950 0.177979 H\n0.133050 0.855318 0.177979 H\n0.144682 0.277732 0.177979 H\n0.277732 0.133050 0.677979 H\n0.866950 0.144682 0.677979 H\n0.855318 0.722268 0.677979 H\n0.489720 0.945923 0.193010 H\n0.054077 0.543796 0.193010 H\n0.456204 0.510280 0.193010 H\n0.510280 0.054077 0.693010 H\n0.945923 0.456204 0.693010 H\n0.543796 0.489720 0.693010 H\n0.826558 0.212213 0.124153 H\n0.787787 0.614345 0.124153 H\n0.385655 0.173442 0.124153 H\n0.173442 0.787787 0.624153 H\n0.212213 0.385655 0.624153 H\n0.614345 0.826558 0.624153 H\n0.420826 0.726860 0.003658 H\n0.273140 0.693966 0.003658 H\n0.306034 0.579174 0.003658 H\n0.579174 0.273140 0.503658 H\n0.726860 0.306034 0.503658 H\n0.693966 0.420826 0.503658 H\n0.333333 0.666667 0.840153 H\n0.666667 0.333333 0.340153 H\n0.636231 0.245165 0.004909 H\n0.754835 0.391066 0.004909 H\n0.608934 0.363769 0.004909 H\n0.363769 0.754835 0.504909 H\n0.245165 0.608934 0.504909 H\n0.391066 0.636231 0.504909 H\n0.666667 0.333333 0.841358 H\n0.333333 0.666667 0.341358 H\n0.970051 0.058331 0.328526 H\n0.941669 0.911720 0.328526 H\n0.088280 0.029949 0.328526 H\n0.029949 0.941669 0.828526 H\n0.058331 0.088280 0.828526 H\n0.911720 0.970051 0.828526 H\n0.000000 0.000000 0.491183 H\n0.000000 0.000000 0.991183 H\n0.623294 0.810612 0.169612 C\n0.189388 0.812682 0.169612 C\n0.187318 0.376706 0.169612 C\n0.376706 0.189388 0.669612 C\n0.810612 0.187318 0.669612 C\n0.812682 0.623294 0.669612 C\n0.527849 0.043816 0.175739 C\n0.956184 0.484033 0.175739 C\n0.515967 0.472151 0.175739 C\n0.472151 0.956184 0.675739 C\n0.043816 0.515967 0.675739 C\n0.484033 0.527849 0.675739 C\n0.860020 0.149041 0.147221 C\n0.850959 0.710978 0.147221 C\n0.289022 0.139980 0.147221 C\n0.139980 0.850959 0.647221 C\n0.149041 0.289022 0.647221 C\n0.710978 0.860020 0.647221 C\n0.333333 0.666667 0.963465 N\n0.666667 0.333333 0.463465 N\n0.666667 0.333333 0.964804 N\n0.333333 0.666667 0.464804 N\n0.000000 0.000000 0.367882 N\n0.000000 0.000000 0.867882 N\n0.571042 0.836890 0.058864 O\n0.163110 0.734151 0.058864 O\n0.265849 0.428958 0.058864 O\n0.428958 0.163110 0.558864 O\n0.836890 0.265849 0.558864 O\n0.734151 0.571042 0.558864 O\n0.568574 0.724915 0.268641 O\n0.275085 0.843659 0.268641 O\n0.156341 0.431426 0.268641 O\n0.431426 0.275085 0.768641 O\n0.724915 0.156341 0.768641 O\n0.843659 0.568574 0.768641 O\n0.602262 0.093696 0.059971 O\n0.906304 0.508566 0.059971 O\n0.491434 0.397738 0.059971 O\n0.397738 0.906304 0.559971 O\n0.093696 0.491434 0.559971 O\n0.508566 0.602262 0.559971 O\n0.494958 0.099785 0.269767 O\n0.900215 0.395173 0.269767 O\n0.604827 0.505042 0.269767 O\n0.505042 0.900215 0.769767 O\n0.099785 0.604827 0.769767 O\n0.395173 0.494958 0.769767 O\n0.825332 0.058558 0.055887 O\n0.941442 0.766774 0.055887 O\n0.233226 0.174668 0.055887 O\n0.174668 0.941442 0.555887 O\n0.058558 0.233226 0.555887 O\n0.766774 0.825332 0.555887 O\n0.931597 0.172299 0.266123 O\n0.827701 0.759298 0.266123 O\n0.240702 0.068403 0.266123 O\n0.068403 0.827701 0.766123 O\n0.172299 0.240702 0.766123 O\n0.759298 0.931597 0.766123 O\n",
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{
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"structure_string": "Mn1 Cd1 O3\n1.0\n3.812762 0.000000 0.000000\n0.000000 3.812762 0.000000\n0.000000 0.000000 3.812762\nMn Cd O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Mn1 Cd1 O3",
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},
{
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"structure_string": "La4 Cr4 N12\n1.0\n5.099358 5.120942 0.000000\n-5.099358 5.120942 0.000000\n0.000000 1.734276 5.756540\nLa Cr N\n4 4 12\ndirect\n0.334454 0.665546 0.750000 La\n0.665546 0.334454 0.250000 La\n0.096714 0.903286 0.250000 La\n0.903286 0.096714 0.750000 La\n0.373115 0.200068 0.756835 Cr\n0.626885 0.799932 0.243165 Cr\n0.799932 0.626885 0.743165 Cr\n0.200068 0.373115 0.256835 Cr\n0.998317 0.769935 0.660693 N\n0.855779 0.407847 0.843094 N\n0.769935 0.998317 0.160693 N\n0.144221 0.592153 0.156906 N\n0.001683 0.230065 0.339307 N\n0.230065 0.001683 0.839307 N\n0.592153 0.144221 0.656906 N\n0.640063 0.682428 0.991078 N\n0.359937 0.317572 0.008922 N\n0.407847 0.855779 0.343094 N\n0.682428 0.640063 0.491078 N\n0.317572 0.359937 0.508922 N\n",
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{
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"structure_string": "Rb8 Be12 Zn8 F48\n1.0\n10.193555 0.000000 0.000000\n0.000000 10.193555 0.000000\n0.000000 0.000000 10.193555\nRb Be Zn F\n8 12 8 48\ndirect\n0.048496 0.048496 0.048496 Rb\n0.451504 0.951504 0.548496 Rb\n0.951504 0.548496 0.451504 Rb\n0.548496 0.451504 0.951504 Rb\n0.815873 0.815873 0.815873 Rb\n0.684127 0.184127 0.315873 Rb\n0.184127 0.315873 0.684127 Rb\n0.315873 0.684127 0.184127 Rb\n0.019801 0.214656 0.375622 Be\n0.480199 0.785344 0.875622 Be\n0.980199 0.714656 0.124378 Be\n0.375622 0.019801 0.214656 Be\n0.519801 0.285344 0.624378 Be\n0.875622 0.480199 0.785344 Be\n0.124378 0.980199 0.714656 Be\n0.624378 0.519801 0.285344 Be\n0.214656 0.375622 0.019801 Be\n0.714656 0.124378 0.980199 Be\n0.285344 0.624378 0.519801 Be\n0.785344 0.875622 0.480199 Be\n0.334710 0.334710 0.334710 Zn\n0.165290 0.665290 0.834710 Zn\n0.665290 0.834710 0.165290 Zn\n0.834710 0.165290 0.665290 Zn\n0.597815 0.597815 0.597815 Zn\n0.902185 0.402185 0.097815 Zn\n0.402185 0.097815 0.902185 Zn\n0.097815 0.902185 0.402185 Zn\n0.011912 0.068847 0.329672 F\n0.488088 0.931153 0.829672 F\n0.988088 0.568847 0.170328 F\n0.329672 0.011912 0.068847 F\n0.511912 0.431153 0.670328 F\n0.829672 0.488088 0.931153 F\n0.170328 0.988088 0.568847 F\n0.670328 0.511912 0.431153 F\n0.068847 0.329672 0.011912 F\n0.568847 0.170328 0.988088 F\n0.431153 0.670328 0.511912 F\n0.931153 0.829672 0.488088 F\n0.265869 0.495901 0.437797 F\n0.234131 0.504099 0.937797 F\n0.734131 0.995901 0.062203 F\n0.437797 0.265869 0.495901 F\n0.765869 0.004099 0.562203 F\n0.937797 0.234131 0.504099 F\n0.062203 0.734131 0.995901 F\n0.562203 0.765869 0.004099 F\n0.495901 0.437797 0.265869 F\n0.995901 0.062203 0.734131 F\n0.004099 0.562203 0.765869 F\n0.504099 0.937797 0.234131 F\n0.045547 0.805809 0.229896 F\n0.454453 0.194191 0.729896 F\n0.954453 0.305809 0.270104 F\n0.229896 0.045547 0.805809 F\n0.545547 0.694191 0.770104 F\n0.729896 0.454453 0.194191 F\n0.270104 0.954453 0.305809 F\n0.770104 0.545547 0.694191 F\n0.805809 0.229896 0.045547 F\n0.305809 0.270104 0.954453 F\n0.694191 0.770104 0.545547 F\n0.194191 0.729896 0.454453 F\n0.163530 0.256103 0.402188 F\n0.336470 0.743897 0.902188 F\n0.836470 0.756103 0.097812 F\n0.402188 0.163530 0.256103 F\n0.663530 0.243897 0.597812 F\n0.902188 0.336470 0.743897 F\n0.097812 0.836470 0.756103 F\n0.597812 0.663530 0.243897 F\n0.256103 0.402188 0.163530 F\n0.756103 0.097812 0.836470 F\n0.243897 0.597812 0.663530 F\n0.743897 0.902188 0.336470 F\n",
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"volume": 1059.1976573958523,
"volume_molar": 8.392943928289577,
"formula_full": "Rb8 Be12 Zn8 F48",
"formula_reduced": "Rb2Be3Zn2F12",
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"spacegroup": 198
}
]
}