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{
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{
"id": "mp-644852",
"created_at": "2022-09-04T14:48:26.438999Z",
"structure_string": "Ba2 Ca2 C4 O12\n1.0\n5.269013 0.000000 0.000000\n0.000000 6.706078 0.000000\n0.000000 2.566497 8.093828\nBa Ca C O\n2 2 4 12\ndirect\n0.005454 0.716237 0.636745 Ba\n0.505454 0.283763 0.363255 Ba\n0.500816 0.211667 0.884235 Ca\n0.000816 0.788333 0.115765 Ca\n0.010167 0.248842 0.117284 C\n0.489246 0.750059 0.380572 C\n0.510167 0.751158 0.882716 C\n0.989246 0.249941 0.619428 C\n0.966668 0.418086 0.154294 O\n0.765573 0.313756 0.650206 O\n0.265573 0.686244 0.349794 O\n0.687778 0.690557 0.316546 O\n0.187778 0.309443 0.683454 O\n0.322142 0.860923 0.914088 O\n0.466668 0.581914 0.845706 O\n0.739741 0.824167 0.882811 O\n0.512416 0.859583 0.481859 O\n0.822142 0.139077 0.085912 O\n0.239741 0.175833 0.117189 O\n0.012416 0.140417 0.518141 O\n",
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"volume": 285.99065451235566,
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"formula_full": "Ba2 Ca2 C4 O12",
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"updated_at": "2021-11-28T01:39:31.377000Z",
"spacegroup": 4
},
{
"id": "mp-1518845",
"created_at": "2022-09-04T14:48:18.934873Z",
"structure_string": "K1 Sr1 Zr1 Bi1 O6\n1.0\n0.000000 -4.213853 -4.213853\n4.213853 0.000000 -4.213853\n4.213853 -4.213853 0.000000\nK Sr Zr Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Bi\n0.748800 0.251200 0.251200 O\n0.251200 0.748800 0.748800 O\n0.748800 0.251200 0.748800 O\n0.251200 0.748800 0.251200 O\n0.748800 0.748800 0.251200 O\n0.251200 0.251200 0.748800 O\n",
"nsites": 10,
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"elements": [
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"Sr",
"Zr",
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"O"
],
"chemical_system": "Bi-K-O-Sr-Zr",
"density": 5.802504196782705,
"density_atomic": 0.06682390650024433,
"volume": 149.6470428582836,
"volume_molar": 9.011955564103367,
"formula_full": "K1 Sr1 Zr1 Bi1 O6",
"formula_reduced": "KSrZrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -70.7059017,
"energy_per_atom": -7.07059017,
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"band_gap": 1.0783999999999998,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.933000Z",
"spacegroup": 216
},
{
"id": "mp-1027871",
"created_at": "2022-09-04T14:48:21.769026Z",
"structure_string": "Mg14 Cu1 Ni1\n1.0\n6.282318 -0.063702 0.000000\n-3.196327 5.536200 0.000000\n0.000000 0.000000 9.622039\nMg Cu Ni\n14 1 1\ndirect\n0.175990 0.337995 0.625000 Mg\n0.175940 0.837970 0.625000 Mg\n0.725585 0.363940 0.125000 Mg\n0.662665 0.332668 0.625000 Mg\n0.725585 0.861644 0.125000 Mg\n0.662665 0.829997 0.625000 Mg\n0.314267 0.153749 0.337916 Mg\n0.314267 0.153749 0.912084 Mg\n0.314267 0.660519 0.337916 Mg\n0.314267 0.660519 0.912084 Mg\n0.832457 0.166229 0.375913 Mg\n0.832457 0.166229 0.874087 Mg\n0.836300 0.668150 0.372011 Mg\n0.836300 0.668150 0.877989 Mg\n0.140148 0.320074 0.125000 Cu\n0.136839 0.818419 0.125000 Ni\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Cu",
"Ni"
],
"chemical_system": "Cu-Mg-Ni",
"density": 2.308451789547923,
"density_atomic": 0.048091810870475406,
"volume": 332.69697502330365,
"volume_molar": 12.522175087603369,
"formula_full": "Mg14 Cu1 Ni1",
"formula_reduced": "Mg14CuNi",
"formula_anonymous": "ABC14",
"energy": -31.97153647,
"energy_per_atom": -1.998221029375,
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"updated_at": "2021-11-28T01:39:03.724000Z",
"spacegroup": 38
},
{
"id": "mp-1234180",
"created_at": "2022-09-04T14:48:20.961538Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.687685 0.184094 -1.020631\n-1.377660 7.057968 -2.735532\n0.215595 -0.239491 9.902404\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.152956 0.827056 0.066353 Sr\n0.859271 0.179606 0.975833 Sr\n0.456103 0.436683 0.947036 Mg\n0.052464 0.305420 0.610162 Zn\n0.010739 0.681795 0.410928 Zn\n0.634043 0.791160 0.521722 Sn\n0.471785 0.128909 0.488161 Sn\n0.346042 0.424636 0.192093 P\n0.618014 0.569071 0.762042 P\n0.784346 0.978398 0.266906 P\n0.222969 0.019774 0.756275 P\n0.734783 0.597005 0.922593 O\n0.597321 0.433663 0.155028 O\n0.646265 0.751888 0.733964 O\n0.027949 0.140930 0.726945 O\n0.347095 0.496169 0.754940 O\n0.241557 0.858927 0.607663 O\n0.819995 0.173784 0.409237 O\n0.150028 0.945841 0.868861 O\n0.238589 0.231069 0.180215 O\n0.801878 0.003741 0.123663 O\n0.193897 0.475821 0.065991 O\n0.325832 0.582302 0.349819 O\n0.725796 0.409619 0.649428 O\n0.527085 0.887512 0.255891 O\n0.978520 0.859834 0.294072 O\n0.463250 0.161240 0.822927 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.9597393670977565,
"density_atomic": 0.06793989114060396,
"volume": 397.4101157171795,
"volume_molar": 8.863924652950901,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.34401518,
"energy_per_atom": -6.864593154814815,
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"band_gap": 1.278,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:59.039000Z",
"spacegroup": 1
},
{
"id": "mp-1519474",
"created_at": "2022-09-04T14:48:27.023512Z",
"structure_string": "Ba8 Sm4 Sb4 O24\n1.0\n8.625666 0.000000 0.000000\n0.000000 8.625666 0.000000\n-0.000000 0.000000 8.625666\nBa Sm Sb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n-0.000000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.750000 0.750000 Sb\n0.750000 0.250000 0.250000 Sb\n0.250000 0.750000 0.250000 Sb\n0.250000 0.250000 0.750000 Sb\n0.237999 0.263449 0.516200 O\n0.237999 0.736551 0.483800 O\n0.762001 0.263449 0.483800 O\n0.762001 0.736551 0.516200 O\n0.263449 0.516200 0.237999 O\n0.736551 0.483800 0.237999 O\n0.263449 0.483800 0.762001 O\n0.736551 0.516200 0.762001 O\n0.516200 0.237999 0.263449 O\n0.483800 0.237999 0.736551 O\n0.483800 0.762001 0.263449 O\n0.516200 0.762001 0.736551 O\n0.262001 0.236551 0.983800 O\n0.262001 0.763449 0.016200 O\n0.737999 0.236551 0.016200 O\n0.737999 0.763449 0.983800 O\n0.236551 0.983800 0.262001 O\n0.763449 0.016200 0.262001 O\n0.236551 0.016200 0.737999 O\n0.763449 0.983800 0.737999 O\n0.983800 0.262001 0.236551 O\n0.016200 0.262001 0.763449 O\n0.016200 0.737999 0.236551 O\n0.983800 0.737999 0.763449 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Sm",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb-Sm",
"density": 6.6525331168967785,
"density_atomic": 0.062327840321145266,
"volume": 641.7677845710571,
"volume_molar": 9.662039834800657,
"formula_full": "Ba8 Sm4 Sb4 O24",
"formula_reduced": "Ba2SmSbO6",
"formula_anonymous": "ABC2D6",
"energy": -291.06585517,
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"energy_above_hull": null,
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"energy_uncorrected": -274.57785517,
"band_gap": 3.5598,
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"updated_at": "2021-11-28T01:39:18.209000Z",
"spacegroup": 201
},
{
"id": "mp-542814",
"created_at": "2022-09-04T14:48:21.754066Z",
"structure_string": "Si24 O48\n1.0\n5.083753 0.000000 0.000000\n0.000000 8.466796 0.000000\n0.000000 0.000000 26.908037\nSi O\n24 48\ndirect\n0.613458 0.677074 0.138842 Si\n0.113458 0.822926 0.861158 Si\n0.386542 0.177074 0.361158 Si\n0.886542 0.322926 0.638842 Si\n0.497271 0.302310 0.138716 Si\n0.997271 0.197690 0.861284 Si\n0.502729 0.802310 0.361284 Si\n0.002729 0.697690 0.638716 Si\n0.616631 0.810796 0.027875 Si\n0.116631 0.689204 0.972125 Si\n0.383369 0.310796 0.472125 Si\n0.883369 0.189204 0.527875 Si\n0.500534 0.186048 0.027868 Si\n0.000534 0.313952 0.972132 Si\n0.499466 0.686048 0.472132 Si\n0.999466 0.813952 0.527868 Si\n0.114259 0.799430 0.194672 Si\n0.614259 0.700570 0.805328 Si\n0.885741 0.299430 0.305328 Si\n0.385741 0.200570 0.694672 Si\n0.996466 0.173861 0.194257 Si\n0.496466 0.326139 0.805743 Si\n0.003534 0.673861 0.305743 Si\n0.503534 0.826139 0.694257 Si\n0.065459 0.987785 0.194902 O\n0.565459 0.512215 0.805098 O\n0.934541 0.487785 0.305098 O\n0.434541 0.012215 0.694902 O\n0.567028 0.488376 0.139672 O\n0.067028 0.011624 0.860328 O\n0.432972 0.988376 0.360328 O\n0.932972 0.511624 0.639672 O\n0.572829 0.000034 0.028526 O\n0.072829 0.499966 0.971474 O\n0.427171 0.500034 0.471474 O\n0.927171 0.999966 0.528526 O\n0.564156 0.741412 0.083014 O\n0.064156 0.758588 0.916986 O\n0.435844 0.241412 0.416986 O\n0.935844 0.258588 0.583014 O\n0.416143 0.245892 0.083040 O\n0.916143 0.254108 0.916960 O\n0.583857 0.745892 0.416960 O\n0.083857 0.754108 0.583040 O\n0.918956 0.231488 0.249569 O\n0.418956 0.268512 0.750431 O\n0.081044 0.731488 0.250431 O\n0.581044 0.768512 0.749569 O\n0.414170 0.765709 0.176853 O\n0.914170 0.734291 0.823147 O\n0.585830 0.265709 0.323147 O\n0.085830 0.234291 0.676853 O\n0.250452 0.274186 0.175883 O\n0.750452 0.225814 0.824117 O\n0.749548 0.774186 0.324117 O\n0.249548 0.725814 0.675883 O\n0.913610 0.712673 0.156357 O\n0.413610 0.787327 0.843643 O\n0.086390 0.212673 0.343643 O\n0.586390 0.287327 0.656357 O\n0.750940 0.200436 0.156560 O\n0.250940 0.299564 0.843440 O\n0.249060 0.700436 0.343440 O\n0.749060 0.799564 0.656560 O\n0.417815 0.726586 0.988646 O\n0.917815 0.773414 0.011354 O\n0.582185 0.226586 0.511354 O\n0.082185 0.273414 0.488646 O\n0.253458 0.212007 0.990470 O\n0.753458 0.287993 0.009530 O\n0.746542 0.712007 0.509530 O\n0.246542 0.787993 0.490470 O\n",
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],
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"volume": 1158.2053157001442,
"volume_molar": 9.687327000175703,
"formula_full": "Si24 O48",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -602.62918731,
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"spacegroup": 19
},
{
"id": "mp-1229147",
"created_at": "2022-09-04T14:47:38.582097Z",
"structure_string": "Al2 Fe2 B4 Pb4 O16\n1.0\n-0.000044 -0.045403 5.953772\n7.115248 0.000035 -0.000053\n0.000041 8.311122 -0.063254\nAl Fe B Pb O\n2 2 4 4 16\ndirect\n0.999944 0.499998 0.500017 Al\n0.500101 0.000011 0.999972 Al\n0.000015 0.000019 0.999936 Fe\n0.499946 0.499948 0.499853 Fe\n0.246975 0.773538 0.739256 B\n0.252988 0.273530 0.760769 B\n0.753014 0.226476 0.260789 B\n0.746960 0.726469 0.239231 B\n0.244848 0.567550 0.142784 Pb\n0.255147 0.067560 0.357249 Pb\n0.755121 0.432466 0.857212 Pb\n0.744891 0.932471 0.642825 Pb\n0.241363 0.671694 0.596526 O\n0.258631 0.171699 0.903481 O\n0.758613 0.328307 0.403461 O\n0.741383 0.828309 0.096558 O\n0.045436 0.825625 0.808998 O\n0.454560 0.325623 0.691007 O\n0.954603 0.174376 0.191048 O\n0.545408 0.674377 0.308965 O\n0.551409 0.172560 0.186715 O\n0.948576 0.672566 0.313299 O\n0.448569 0.827435 0.813308 O\n0.051419 0.327441 0.686710 O\n0.263949 0.900743 0.112982 O\n0.236084 0.400753 0.387033 O\n0.736172 0.099218 0.887079 O\n0.763877 0.599238 0.612938 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 6.101853549060856,
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"volume": 352.06000579814497,
"volume_molar": 7.571981824581591,
"formula_full": "Al2 Fe2 B4 Pb4 O16",
"formula_reduced": "AlFeB2(PbO4)2",
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"spacegroup": 14
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{
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{
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"structure_string": "Ce8 Se16\n1.0\n-4.825028 4.825028 18.699230\n4.825028 -4.825028 18.699230\n4.825028 4.825028 -18.699230\nCe Se\n8 16\ndirect\n0.432252 0.310157 0.621972 Ce\n0.688186 0.810281 0.378028 Ce\n0.317748 0.439719 0.377905 Ce\n0.061814 0.939843 0.622095 Ce\n0.689843 0.567748 0.378028 Ce\n0.189719 0.311814 0.621972 Ce\n0.560281 0.682252 0.622095 Ce\n0.060157 0.938186 0.377905 Ce\n0.375000 0.414430 0.539430 Se\n0.875000 0.835570 0.460570 Se\n0.585570 0.625000 0.460570 Se\n0.164430 0.125000 0.539430 Se\n0.552433 0.552433 0.000000 Se\n0.197567 0.697567 0.500000 Se\n0.447567 0.447567 0.000000 Se\n0.302433 0.802433 0.500000 Se\n0.568529 0.068529 0.500000 Se\n0.181471 0.181471 0.000000 Se\n0.931471 0.431471 0.500000 Se\n0.818529 0.818529 0.000000 Se\n0.783614 0.783614 0.567229 Se\n0.216386 0.216386 0.432771 Se\n0.966386 0.033614 0.500000 Se\n0.533614 0.466386 0.500000 Se\n",
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{
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"structure_string": "Ca1 Zn1 Sn1 W1 O6\n1.0\n0.000000 -4.008987 -4.008987\n4.008987 0.000000 -4.008987\n4.008987 -4.008987 0.000000\nCa Zn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742166 0.257835 0.257835 O\n0.257835 0.742166 0.742166 O\n0.742166 0.257835 0.742166 O\n0.257835 0.742166 0.257835 O\n0.742166 0.742166 0.257835 O\n0.257835 0.257835 0.742166 O\n",
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{
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"structure_string": "Ca1 Er4 Zr4 O14\n1.0\n2.911646 0.000000 2.066121\n-0.473522 7.795728 13.068017\n-0.473522 0.000000 13.068017\nCa Er Zr O\n1 4 4 14\ndirect\n0.197791 0.500000 0.648156 Ca\n0.949644 0.208051 0.069366 Er\n0.976237 0.000000 0.512329 Er\n0.949644 0.791949 0.485467 Er\n0.113057 0.500000 0.442379 Er\n0.019723 0.000000 0.989419 Zr\n0.030973 0.500000 0.985762 Zr\n0.009657 0.227498 0.517369 Zr\n0.009657 0.772502 0.972365 Zr\n0.268231 0.000000 0.115228 O\n0.203643 0.242098 0.157273 O\n0.236855 0.000000 0.631632 O\n0.336532 0.500000 0.082159 O\n0.229609 0.229293 0.655478 O\n0.229609 0.770707 0.114065 O\n0.703871 0.258476 0.389770 O\n0.770603 0.000000 0.864489 O\n0.824465 0.500000 0.337274 O\n0.740986 0.311779 0.815815 O\n0.740986 0.688221 0.439373 O\n0.203643 0.757902 0.641468 O\n0.818571 0.500000 0.841225 O\n0.703871 0.741524 0.906722 O\n",
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{
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]
}