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{
"id": "mp-978854",
"created_at": "2022-09-04T14:47:02.020030Z",
"structure_string": "Sr1 Ga2 H2\n1.0\n2.207559 -3.823605 0.000000\n2.207559 3.823605 0.000000\n0.000000 0.000000 4.683963\nSr Ga H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.333333 0.666667 0.463017 Ga\n0.666667 0.333333 0.536983 Ga\n0.333333 0.666667 0.099138 H\n0.666667 0.333333 0.900862 H\n",
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{
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"structure_string": "Ca6 Co8 Sn26\n1.0\n9.639199 0.000000 0.000000\n0.000000 9.639199 0.000000\n0.000000 0.000000 9.639199\nCa Co Sn\n6 8 26\ndirect\n0.500000 0.000000 0.750000 Ca\n0.000000 0.250000 0.500000 Ca\n0.750000 0.500000 0.000000 Ca\n0.500000 0.000000 0.250000 Ca\n0.000000 0.750000 0.500000 Ca\n0.250000 0.500000 0.000000 Ca\n0.750000 0.250000 0.750000 Co\n0.250000 0.750000 0.250000 Co\n0.750000 0.750000 0.250000 Co\n0.250000 0.250000 0.750000 Co\n0.250000 0.750000 0.750000 Co\n0.750000 0.250000 0.250000 Co\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.657431 0.198647 0.500000 Sn\n0.801353 0.500000 0.657431 Sn\n0.500000 0.342569 0.801353 Sn\n0.342569 0.801353 0.500000 Sn\n0.198647 0.500000 0.342569 Sn\n0.500000 0.657431 0.198647 Sn\n0.657431 0.801353 0.500000 Sn\n0.801353 0.500000 0.342569 Sn\n0.342569 0.198647 0.500000 Sn\n0.198647 0.500000 0.657431 Sn\n0.500000 0.657431 0.801353 Sn\n0.500000 0.342569 0.198647 Sn\n0.157431 0.000000 0.698647 Sn\n0.301353 0.157431 0.000000 Sn\n0.000000 0.301353 0.842569 Sn\n0.842569 0.000000 0.301353 Sn\n0.698647 0.842569 0.000000 Sn\n0.000000 0.698647 0.157431 Sn\n0.157431 0.000000 0.301353 Sn\n0.301353 0.842569 0.000000 Sn\n0.842569 0.000000 0.698647 Sn\n0.698647 0.157431 0.000000 Sn\n0.000000 0.301353 0.157431 Sn\n0.000000 0.698647 0.842569 Sn\n",
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"formula_full": "Ca6 Co8 Sn26",
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"spacegroup": 223
},
{
"id": "mp-1218692",
"created_at": "2022-09-04T14:47:01.988814Z",
"structure_string": "Sr8 Ti4 Fe4 O24\n1.0\n3.936774 0.000001 -0.000194\n0.000003 15.747564 0.000008\n-0.000387 0.000004 7.839875\nSr Ti Fe O\n8 4 4 24\ndirect\n0.500005 0.125021 0.255405 Sr\n0.500005 0.374999 0.255096 Sr\n0.500002 0.624982 0.255404 Sr\n0.500004 0.874999 0.255119 Sr\n0.499996 0.125021 0.744594 Sr\n0.499996 0.374999 0.744903 Sr\n0.499996 0.624981 0.744595 Sr\n0.499998 0.874998 0.744881 Sr\n0.000001 0.999861 0.000001 Ti\n0.000000 0.250140 0.000000 Ti\n0.000002 0.499860 0.000000 Ti\n0.000000 0.750139 0.999999 Ti\n0.000001 0.249456 0.499999 Fe\n0.999999 0.500545 0.500001 Fe\n0.000001 0.000553 0.500001 Fe\n0.000000 0.749446 0.500001 Fe\n0.000016 0.999887 0.249869 O\n0.000017 0.250113 0.249867 O\n0.000016 0.499887 0.249866 O\n0.000020 0.750113 0.249872 O\n0.999985 0.999888 0.750132 O\n0.999981 0.250113 0.750131 O\n0.999985 0.499886 0.750132 O\n0.999984 0.750113 0.750130 O\n0.000000 0.125000 0.000000 O\n0.999998 0.375002 0.000001 O\n0.999997 0.624999 0.000001 O\n0.999999 0.875000 0.000000 O\n0.500001 0.999983 0.000000 O\n0.499999 0.250015 0.000000 O\n0.499998 0.499986 0.000000 O\n0.500000 0.750016 0.999999 O\n0.999999 0.125006 0.500000 O\n0.000000 0.375001 0.500000 O\n0.000001 0.624995 0.500000 O\n0.999999 0.874999 0.500000 O\n0.500001 0.999641 0.500002 O\n0.499999 0.250362 0.500001 O\n0.500001 0.499636 0.500001 O\n0.499998 0.750360 0.499999 O\n",
"nsites": 40,
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"elements": [
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],
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"formula_full": "Sr8 Ti4 Fe4 O24",
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"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:37:47.584000Z",
"spacegroup": 123
},
{
"id": "mp-1227766",
"created_at": "2022-09-04T14:47:01.992335Z",
"structure_string": "Ba4 Si4 Ge4\n1.0\n6.898857 0.000000 0.000000\n0.000000 6.898857 0.000000\n0.000000 0.000000 6.898857\nBa Si Ge\n4 4 4\ndirect\n0.373897 0.873897 0.626103 Ba\n0.626103 0.373897 0.873897 Ba\n0.873897 0.626103 0.373897 Ba\n0.126103 0.126103 0.126103 Ba\n0.077236 0.577236 0.922764 Si\n0.577236 0.922764 0.077236 Si\n0.922764 0.077236 0.577236 Si\n0.422764 0.422764 0.422764 Si\n0.671998 0.171998 0.328002 Ge\n0.328002 0.671998 0.171998 Ge\n0.171998 0.328002 0.671998 Ge\n0.828002 0.828002 0.828002 Ge\n",
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"elements": [
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"density": 4.8156000099556335,
"density_atomic": 0.03654683876098602,
"volume": 328.34577235200095,
"volume_molar": 16.477870492122218,
"formula_full": "Ba4 Si4 Ge4",
"formula_reduced": "BaSiGe",
"formula_anonymous": "ABC",
"energy": -52.400997880000006,
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"spacegroup": 198
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{
"id": "mp-561447",
"created_at": "2022-09-04T14:47:01.995515Z",
"structure_string": "K12 Al4 B32 O60\n1.0\n11.600625 0.000000 0.000000\n0.000000 10.325196 0.000000\n0.000000 0.262762 12.915721\nK Al B O\n12 4 32 60\ndirect\n0.871786 0.112179 0.938367 K\n0.371786 0.887821 0.561633 K\n0.628214 0.112179 0.438367 K\n0.400496 0.109661 0.896076 K\n0.636585 0.526560 0.221873 K\n0.136585 0.473440 0.278127 K\n0.128214 0.887821 0.061633 K\n0.599504 0.890339 0.103924 K\n0.900496 0.890339 0.603924 K\n0.363415 0.473440 0.778127 K\n0.099504 0.109661 0.396076 K\n0.863415 0.526560 0.721873 K\n0.334570 0.252130 0.539125 Al\n0.165430 0.252130 0.039125 Al\n0.665430 0.747870 0.460875 Al\n0.834570 0.747870 0.960875 Al\n0.098639 0.655070 0.476553 B\n0.301622 0.492081 0.083250 B\n0.837669 0.868318 0.355515 B\n0.618528 0.779070 0.687891 B\n0.662331 0.868318 0.855515 B\n0.901361 0.344930 0.523447 B\n0.947888 0.225326 0.164189 B\n0.552112 0.225326 0.664189 B\n0.447888 0.774674 0.335811 B\n0.250855 0.828811 0.284356 B\n0.871978 0.306680 0.333972 B\n0.038738 0.807840 0.319812 B\n0.698378 0.507919 0.916750 B\n0.801622 0.507919 0.416750 B\n0.249145 0.828811 0.784356 B\n0.598639 0.344930 0.023447 B\n0.750855 0.171189 0.215644 B\n0.128022 0.693320 0.666028 B\n0.961262 0.192160 0.680188 B\n0.401361 0.655070 0.976553 B\n0.337669 0.131682 0.144485 B\n0.881472 0.779070 0.187891 B\n0.118528 0.220930 0.812109 B\n0.381472 0.220930 0.312109 B\n0.052112 0.774674 0.835811 B\n0.749145 0.171189 0.715644 B\n0.371978 0.693320 0.166028 B\n0.538738 0.192160 0.180188 B\n0.461262 0.807840 0.819812 B\n0.628022 0.306680 0.833972 B\n0.198378 0.492081 0.583250 B\n0.162331 0.131682 0.644485 B\n0.844280 0.465385 0.513391 O\n0.840083 0.168209 0.142699 O\n0.563386 0.314255 0.121593 O\n0.034007 0.714626 0.743052 O\n0.159917 0.831791 0.857301 O\n0.743023 0.883096 0.931722 O\n0.270791 0.775663 0.190106 O\n0.229209 0.775663 0.690106 O\n0.465993 0.714626 0.243052 O\n0.243023 0.116904 0.568278 O\n0.146888 0.883149 0.309448 O\n0.770791 0.224337 0.309894 O\n0.226829 0.391351 0.090407 O\n0.300510 0.171430 0.241950 O\n0.452963 0.112067 0.125222 O\n0.659917 0.168209 0.642699 O\n0.965993 0.285374 0.256948 O\n0.547037 0.887933 0.874778 O\n0.083431 0.730196 0.561915 O\n0.353112 0.883149 0.809448 O\n0.028621 0.214691 0.089188 O\n0.155720 0.534615 0.486609 O\n0.344280 0.534615 0.986609 O\n0.659274 0.741621 0.595192 O\n0.853112 0.116851 0.690552 O\n0.416569 0.730196 0.061915 O\n0.952963 0.887933 0.374778 O\n0.995574 0.771754 0.215641 O\n0.534007 0.285374 0.756948 O\n0.495574 0.228246 0.284359 O\n0.936614 0.314255 0.621593 O\n0.047037 0.112067 0.625222 O\n0.646888 0.116851 0.190552 O\n0.063386 0.685745 0.378407 O\n0.004426 0.228246 0.784359 O\n0.504426 0.771754 0.715641 O\n0.166927 0.557369 0.670870 O\n0.916569 0.269804 0.438085 O\n0.699490 0.828570 0.758050 O\n0.340083 0.831791 0.357301 O\n0.340726 0.258379 0.404808 O\n0.971379 0.785309 0.910812 O\n0.756977 0.883096 0.431722 O\n0.436614 0.685745 0.878407 O\n0.528621 0.785309 0.410812 O\n0.199490 0.171430 0.741950 O\n0.583431 0.269804 0.938085 O\n0.729209 0.224337 0.809894 O\n0.840726 0.741621 0.095192 O\n0.256977 0.116904 0.068278 O\n0.833073 0.442631 0.329130 O\n0.159274 0.258379 0.904808 O\n0.655720 0.465385 0.013391 O\n0.666927 0.442631 0.829130 O\n0.471379 0.214691 0.589188 O\n0.773171 0.608649 0.909593 O\n0.726829 0.608649 0.409593 O\n0.800510 0.828570 0.258050 O\n0.333073 0.557369 0.170870 O\n0.273171 0.391351 0.590407 O\n",
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"formula_full": "K12 Al4 B32 O60",
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{
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"structure_string": "Na24 In8 P16\n1.0\n7.400297 0.000000 0.000000\n0.000000 9.484777 0.000000\n0.000000 0.709888 15.433337\nNa In P\n24 8 16\ndirect\n0.152029 0.875894 0.703517 Na\n0.652029 0.124106 0.796483 Na\n0.847971 0.124106 0.296483 Na\n0.347971 0.875894 0.203517 Na\n0.489109 0.560063 0.104330 Na\n0.989109 0.439937 0.395670 Na\n0.510891 0.439937 0.895670 Na\n0.010891 0.560063 0.604330 Na\n0.965544 0.188274 0.650494 Na\n0.465544 0.811726 0.849506 Na\n0.034456 0.811726 0.349506 Na\n0.534456 0.188274 0.150494 Na\n0.847051 0.382904 0.046290 Na\n0.347051 0.617096 0.453710 Na\n0.152949 0.617096 0.953710 Na\n0.652949 0.382904 0.546290 Na\n0.976711 0.934632 0.894611 Na\n0.476711 0.065368 0.605389 Na\n0.023289 0.065368 0.105389 Na\n0.523289 0.934632 0.394611 Na\n0.004255 0.319795 0.863253 Na\n0.504255 0.680205 0.636747 Na\n0.995745 0.680205 0.136747 Na\n0.495745 0.319795 0.363253 Na\n0.641392 0.873726 0.040959 In\n0.141392 0.126274 0.459041 In\n0.358608 0.126274 0.959041 In\n0.858608 0.873726 0.540959 In\n0.655637 0.636523 0.289622 In\n0.155637 0.363477 0.210378 In\n0.344363 0.363477 0.710378 In\n0.844363 0.636523 0.789622 In\n0.218089 0.873530 0.523137 P\n0.718089 0.126470 0.976863 P\n0.781911 0.126470 0.476863 P\n0.281911 0.873530 0.023137 P\n0.705071 0.407047 0.726073 P\n0.205071 0.592953 0.773927 P\n0.294929 0.592953 0.273927 P\n0.794929 0.407047 0.226073 P\n0.762762 0.652447 0.958134 P\n0.262762 0.347553 0.541866 P\n0.237238 0.347553 0.041866 P\n0.737238 0.652447 0.458134 P\n0.759339 0.874886 0.705757 P\n0.259339 0.125114 0.794243 P\n0.240661 0.125114 0.294243 P\n0.740661 0.874886 0.205757 P\n",
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{
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"structure_string": "Nd2 Cd1 Sb4\n1.0\n4.381990 0.000000 0.000000\n0.000000 4.381990 0.000000\n0.000000 0.000000 10.822516\nNd Cd Sb\n2 1 4\ndirect\n0.500000 0.000000 0.765521 Nd\n0.000000 0.500000 0.234479 Nd\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.326491 Sb\n0.000000 0.500000 0.673509 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n",
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{
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