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{
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{
"id": "mp-1234626",
"created_at": "2022-09-04T14:40:39.579360Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.081755\n7.940722 0.077569 0.000000\n0.095373 9.430016 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.153001 0.870388 Mg\n0.250000 0.661579 0.305630 Cd\n0.250000 0.120497 0.193832 Cd\n0.750000 0.419377 0.629415 Cd\n0.750000 0.770774 0.809088 Cd\n0.485280 0.501741 0.003924 Cu\n0.993975 0.011670 0.510108 Cu\n0.014720 0.501741 0.003924 Cu\n0.506025 0.011670 0.510108 Cu\n0.250000 0.616255 0.632925 As\n0.250000 0.129601 0.858321 As\n0.750000 0.359976 0.324426 As\n0.750000 0.867649 0.160029 As\n0.250000 0.760387 0.026032 H\n0.250000 0.252108 0.460717 H\n0.750000 0.317556 0.056966 H\n0.750000 0.768583 0.521996 H\n0.517750 0.341137 0.222164 O\n0.985320 0.875961 0.263011 O\n0.015984 0.576122 0.738952 O\n0.485938 0.128618 0.753644 O\n0.484016 0.576122 0.738952 O\n0.014062 0.128618 0.753644 O\n0.982250 0.341137 0.222164 O\n0.514680 0.875961 0.263011 O\n0.250000 0.480369 0.492648 O\n0.250000 0.964349 0.978104 O\n0.750000 0.549338 0.412484 O\n0.750000 0.037606 0.047109 O\n0.250000 0.818507 0.560262 O\n0.250000 0.305377 0.966270 O\n0.750000 0.209180 0.469897 O\n0.750000 0.695235 0.040072 O\n0.250000 0.642889 0.066747 O\n0.250000 0.130223 0.439562 O\n0.750000 0.373029 0.961126 O\n0.750000 0.868912 0.582348 O\n",
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"formula_full": "Mg1 Cd4 Cu4 As4 H4 O20",
"formula_reduced": "MgCd4Cu4As4(HO5)4",
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"updated_at": "2021-11-28T01:35:04.205000Z",
"spacegroup": 6
},
{
"id": "mp-1217801",
"created_at": "2022-09-04T14:40:54.693021Z",
"structure_string": "Sr1 Ti1 Nb2 Bi2 Pb1 O12\n1.0\n-2.792581 -2.792581 0.000000\n-2.792581 2.792581 0.000000\n-2.792581 0.000000 -16.516090\nSr Ti Nb Bi Pb O\n1 1 2 2 1 12\ndirect\n0.940344 0.940344 0.119313 Sr\n0.499144 0.499144 0.001713 Ti\n0.628618 0.628618 0.742765 Nb\n0.372710 0.372710 0.254581 Nb\n0.212380 0.212380 0.575240 Bi\n0.786673 0.786673 0.426655 Bi\n0.057570 0.057570 0.884859 Pb\n0.559871 0.559871 0.880258 O\n0.439619 0.439619 0.120763 O\n0.249861 0.749861 0.500278 O\n0.749861 0.249861 0.500278 O\n0.121795 0.621795 0.756411 O\n0.380705 0.880705 0.238589 O\n0.880705 0.380705 0.238589 O\n0.621795 0.121795 0.756411 O\n0.686272 0.686272 0.627456 O\n0.315173 0.315173 0.369654 O\n0.998453 0.498453 0.003094 O\n0.498453 0.998453 0.003094 O\n",
"nsites": 19,
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"elements": [
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"Ti",
"Nb",
"Bi",
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"O"
],
"chemical_system": "Bi-Nb-O-Pb-Sr-Ti",
"density": 7.338639370702177,
"density_atomic": 0.07375726543227559,
"volume": 257.60174117959843,
"volume_molar": 8.164810238971738,
"formula_full": "Sr1 Ti1 Nb2 Bi2 Pb1 O12",
"formula_reduced": "SrTiNb2Bi2PbO12",
"formula_anonymous": "ABCD2E2F12",
"energy": -151.10487301,
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"updated_at": "2021-11-28T01:35:23.453000Z",
"spacegroup": 107
},
{
"id": "mp-16283",
"created_at": "2022-09-04T14:40:43.190878Z",
"structure_string": "K2 Na4 Li6 Fe4 Si24 O60\n1.0\n5.097384 -8.828928 0.000000\n5.097384 8.828928 0.000000\n0.000000 0.000000 14.302642\nK Na Li Fe Si O\n2 4 6 4 24 60\ndirect\n0.000000 0.000000 0.250000 K\n0.000000 0.000000 0.750000 K\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.333333 0.666667 0.500000 Na\n0.500000 0.000000 0.250000 Li\n0.000000 0.500000 0.750000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.000000 0.750000 Li\n0.000000 0.500000 0.250000 Li\n0.500000 0.500000 0.250000 Li\n0.333333 0.666667 0.750000 Fe\n0.666667 0.333333 0.750000 Fe\n0.666667 0.333333 0.250000 Fe\n0.333333 0.666667 0.250000 Fe\n0.355255 0.119577 0.387912 Si\n0.764323 0.644745 0.612088 Si\n0.355255 0.119577 0.612088 Si\n0.644745 0.764323 0.887912 Si\n0.119577 0.355255 0.887912 Si\n0.880423 0.644745 0.887912 Si\n0.355255 0.235677 0.887912 Si\n0.235677 0.880423 0.887912 Si\n0.764323 0.644745 0.387912 Si\n0.764323 0.119577 0.887912 Si\n0.880423 0.235677 0.387912 Si\n0.119577 0.764323 0.387912 Si\n0.235677 0.880423 0.112088 Si\n0.880423 0.235677 0.612088 Si\n0.644745 0.880423 0.387912 Si\n0.355255 0.235677 0.112088 Si\n0.880423 0.644745 0.112088 Si\n0.119577 0.355255 0.112088 Si\n0.644745 0.764323 0.112088 Si\n0.764323 0.119577 0.112088 Si\n0.119577 0.764323 0.612088 Si\n0.644745 0.880423 0.612088 Si\n0.235677 0.355255 0.612088 Si\n0.235677 0.355255 0.387912 Si\n0.139585 0.739547 0.500000 O\n0.494111 0.658329 0.829740 O\n0.164218 0.505889 0.829740 O\n0.835782 0.494111 0.829740 O\n0.341671 0.505889 0.670260 O\n0.658329 0.494111 0.670260 O\n0.658329 0.164218 0.829740 O\n0.835782 0.341671 0.670260 O\n0.164218 0.658329 0.670260 O\n0.494111 0.835782 0.670260 O\n0.505889 0.341671 0.829740 O\n0.341671 0.835782 0.829740 O\n0.658329 0.494111 0.329740 O\n0.505889 0.164218 0.329740 O\n0.835782 0.341671 0.329740 O\n0.164218 0.658329 0.329740 O\n0.341671 0.835782 0.170260 O\n0.341671 0.505889 0.329740 O\n0.494111 0.835782 0.329740 O\n0.505889 0.341671 0.170260 O\n0.835782 0.494111 0.170260 O\n0.164218 0.505889 0.170260 O\n0.494111 0.658329 0.170260 O\n0.658329 0.164218 0.170260 O\n0.275518 0.054086 0.864825 O\n0.724482 0.778568 0.635175 O\n0.221432 0.945914 0.635175 O\n0.778568 0.054086 0.635175 O\n0.945914 0.221432 0.864825 O\n0.945914 0.724482 0.635175 O\n0.275518 0.221432 0.635175 O\n0.724482 0.945914 0.864825 O\n0.221432 0.275518 0.864825 O\n0.778568 0.724482 0.864825 O\n0.739547 0.139585 0.000000 O\n0.599963 0.739547 0.000000 O\n0.139585 0.400037 0.000000 O\n0.860415 0.599963 0.000000 O\n0.400037 0.260453 0.000000 O\n0.599963 0.860415 0.500000 O\n0.260453 0.400037 0.500000 O\n0.260453 0.860415 0.000000 O\n0.505889 0.164218 0.670260 O\n0.860415 0.260453 0.500000 O\n0.400037 0.139585 0.500000 O\n0.739547 0.599963 0.500000 O\n0.945914 0.221432 0.135175 O\n0.724482 0.945914 0.135175 O\n0.221432 0.275518 0.135175 O\n0.778568 0.724482 0.135175 O\n0.275518 0.054086 0.135175 O\n0.724482 0.778568 0.364825 O\n0.054086 0.275518 0.364825 O\n0.054086 0.778568 0.135175 O\n0.221432 0.945914 0.364825 O\n0.778568 0.054086 0.364825 O\n0.275518 0.221432 0.364825 O\n0.945914 0.724482 0.364825 O\n0.054086 0.778568 0.864825 O\n0.054086 0.275518 0.635175 O\n",
"nsites": 100,
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"elements": [
"K",
"Na",
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-Li-Na-O-Si",
"density": 2.669005625654545,
"density_atomic": 0.07767806696385506,
"volume": 1287.3646823180052,
"volume_molar": 7.75269132637171,
"formula_full": "K2 Na4 Li6 Fe4 Si24 O60",
"formula_reduced": "KNa2Li3Fe2(Si2O5)6",
"formula_anonymous": "AB2C2D3E12F30",
"energy": -776.45124536,
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"updated_at": "2021-11-28T01:35:11.686000Z",
"spacegroup": 192
},
{
"id": "mp-1217613",
"created_at": "2022-09-04T14:40:39.092838Z",
"structure_string": "Ti4 H2 C2 Se8 Cl32 O10\n1.0\n8.887280 0.000000 0.000000\n0.000000 13.223764 0.000000\n0.000000 11.565401 14.100117\nTi H C Se Cl O\n4 2 2 8 32 10\ndirect\n0.996932 0.388869 0.724506 Ti\n0.002539 0.610243 0.275333 Ti\n0.997461 0.610243 0.775333 Ti\n0.003068 0.388869 0.224506 Ti\n0.864778 0.923073 0.767094 H\n0.135222 0.923073 0.267094 H\n0.769646 0.984161 0.753589 C\n0.230354 0.984161 0.253589 C\n0.167424 0.330979 0.588677 Se\n0.832214 0.668774 0.411575 Se\n0.167786 0.668774 0.911575 Se\n0.832576 0.330979 0.088677 Se\n0.265684 0.250602 0.888240 Se\n0.734070 0.749485 0.111612 Se\n0.265930 0.749485 0.611612 Se\n0.734316 0.250602 0.388240 Se\n0.676834 0.064131 0.649062 Cl\n0.322047 0.953736 0.347350 Cl\n0.677953 0.953736 0.847350 Cl\n0.323166 0.064131 0.149062 Cl\n0.487943 0.323676 0.888368 Cl\n0.512157 0.675683 0.112244 Cl\n0.487843 0.675683 0.612244 Cl\n0.512057 0.323676 0.388368 Cl\n0.769962 0.411890 0.660067 Cl\n0.229675 0.588575 0.339760 Cl\n0.770325 0.588575 0.839760 Cl\n0.230038 0.411890 0.160067 Cl\n0.948414 0.195324 0.874698 Cl\n0.051646 0.805031 0.125485 Cl\n0.948354 0.805031 0.625485 Cl\n0.051586 0.195324 0.374698 Cl\n0.170010 0.151393 0.604178 Cl\n0.830217 0.848271 0.396417 Cl\n0.169783 0.848271 0.896417 Cl\n0.829990 0.151393 0.104178 Cl\n0.407341 0.328468 0.621211 Cl\n0.592471 0.671960 0.378307 Cl\n0.407529 0.671960 0.878307 Cl\n0.592659 0.328468 0.121211 Cl\n0.111402 0.564837 0.570942 Cl\n0.888008 0.435952 0.428764 Cl\n0.111992 0.435952 0.928764 Cl\n0.888598 0.564837 0.070942 Cl\n0.349079 0.081177 0.902204 Cl\n0.649427 0.918693 0.097892 Cl\n0.350573 0.918693 0.597892 Cl\n0.650921 0.081177 0.402204 Cl\n0.223981 0.362848 0.772815 O\n0.776411 0.637599 0.227098 O\n0.223589 0.637599 0.727098 O\n0.776019 0.362848 0.272815 O\n0.075720 0.271613 0.689235 O\n0.925300 0.729106 0.311181 O\n0.074700 0.729106 0.811181 O\n0.924280 0.271613 0.189235 O\n0.966526 0.499950 0.749896 O\n0.033474 0.499950 0.249896 O\n",
"nsites": 58,
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"elements": [
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"C",
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],
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"density": 2.1481342911880543,
"density_atomic": 0.03500107024084794,
"volume": 1657.0921860643905,
"volume_molar": 17.205590339268742,
"formula_full": "Ti4 H2 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2HCSe4Cl16O5",
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"energy": -268.29145267,
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"spacegroup": 7
},
{
"id": "mp-1200739",
"created_at": "2022-09-04T14:40:54.512174Z",
"structure_string": "H16 Au2 C4 S4 N8 Cl2\n1.0\n8.000686 4.565124 0.000000\n-8.000686 4.565124 0.000000\n0.000000 2.577751 7.174980\nH Au C S N Cl\n16 2 4 4 8 2\ndirect\n0.676828 0.522310 0.953067 H\n0.477690 0.323172 0.546933 H\n0.323172 0.477690 0.046933 H\n0.522310 0.676828 0.453067 H\n0.707957 0.685313 0.764260 H\n0.314687 0.292043 0.735740 H\n0.292043 0.314687 0.235740 H\n0.685313 0.707957 0.264260 H\n0.839559 0.401220 0.925733 H\n0.598780 0.160441 0.574267 H\n0.160441 0.598780 0.074267 H\n0.401220 0.839559 0.425733 H\n0.041398 0.516763 0.748348 H\n0.483237 0.958602 0.751652 H\n0.958602 0.483237 0.251652 H\n0.516763 0.041398 0.248348 H\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n0.888721 0.615358 0.728885 C\n0.384642 0.111279 0.771115 C\n0.111279 0.384642 0.271115 C\n0.615358 0.888721 0.228885 C\n0.035276 0.768501 0.516741 S\n0.231499 0.964724 0.983259 S\n0.964724 0.231499 0.483259 S\n0.768501 0.035276 0.016741 S\n0.745235 0.605685 0.819228 N\n0.394315 0.254765 0.680772 N\n0.254765 0.394315 0.180772 N\n0.605685 0.745235 0.319228 N\n0.921534 0.496780 0.801698 N\n0.503220 0.078466 0.698302 N\n0.078466 0.503220 0.198302 N\n0.496780 0.921534 0.301698 N\n0.371964 0.628036 0.750000 Cl\n0.628036 0.371964 0.250000 Cl\n",
"nsites": 36,
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"elements": [
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"C",
"S",
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],
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"density": 2.437401536362766,
"density_atomic": 0.06868659784021279,
"volume": 524.1197137722213,
"volume_molar": 8.767563031742299,
"formula_full": "H16 Au2 C4 S4 N8 Cl2",
"formula_reduced": "H8AuC2S2N4Cl",
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"energy": -200.90830522,
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"updated_at": "2021-11-28T01:35:23.910000Z",
"spacegroup": 15
},
{
"id": "mp-1196671",
"created_at": "2022-09-04T14:40:39.562934Z",
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{
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{
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{
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"structure_string": "K2 Tb2 Ru2 C12 N12 O8\n1.0\n3.627269 -6.636072 0.000000\n3.627269 6.636072 0.000000\n0.000000 0.000000 14.282466\nK Tb Ru C N O\n2 2 2 12 12 8\ndirect\n0.518634 0.481366 0.250000 K\n0.481366 0.518634 0.750000 K\n0.830917 0.169083 0.250000 Tb\n0.169083 0.830917 0.750000 Tb\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.628450 0.371550 0.078007 C\n0.371550 0.628450 0.921993 C\n0.628450 0.371550 0.421993 C\n0.371550 0.628450 0.578007 C\n0.248660 0.365428 0.413329 C\n0.365428 0.248660 0.586671 C\n0.248660 0.365428 0.086671 C\n0.365428 0.248660 0.913329 C\n0.751340 0.634572 0.586671 C\n0.634572 0.751340 0.413329 C\n0.751340 0.634572 0.913329 C\n0.634572 0.751340 0.086671 C\n0.695223 0.304777 0.132840 N\n0.304777 0.695223 0.867160 N\n0.695223 0.304777 0.367160 N\n0.304777 0.695223 0.632840 N\n0.117383 0.299528 0.355163 N\n0.299528 0.117383 0.644837 N\n0.117383 0.299528 0.144837 N\n0.299528 0.117383 0.855163 N\n0.882617 0.700472 0.644837 N\n0.700472 0.882617 0.355163 N\n0.882617 0.700472 0.855163 N\n0.700472 0.882617 0.144837 N\n0.349048 0.933463 0.250000 O\n0.933463 0.349048 0.750000 O\n0.650952 0.066537 0.750000 O\n0.066537 0.650952 0.250000 O\n0.182874 0.817126 0.321966 O\n0.817126 0.182874 0.678034 O\n0.182874 0.817126 0.178034 O\n0.817126 0.182874 0.821966 O\n",
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{
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"structure_string": "K1 Mg3 Al1 Si3 O10 F2\n1.0\n5.364575 0.000000 0.000000\n-2.679138 -4.647021 0.000000\n-1.787886 0.044483 -10.212899\nK Mg Al Si O F\n1 3 1 3 10 2\ndirect\n0.489568 0.000869 0.968002 K\n0.331856 0.658919 0.505582 Mg\n0.673566 0.337196 0.504835 Mg\n0.995858 0.000544 0.504865 Mg\n0.091229 0.333506 0.773395 Al\n0.759179 0.666442 0.777517 Si\n0.910649 0.668874 0.230357 Si\n0.246635 0.335110 0.230418 Si\n0.998627 0.988615 0.833679 O\n0.046431 0.001438 0.172045 O\n0.032691 0.333054 0.600562 O\n0.703752 0.665646 0.612884 O\n0.959505 0.669243 0.389387 O\n0.302212 0.334562 0.389424 O\n0.879715 0.447765 0.834154 O\n0.457706 0.566048 0.833794 O\n0.072081 0.513814 0.174376 O\n0.558228 0.488409 0.170632 O\n0.363829 0.000838 0.593110 F\n0.626684 0.989107 0.400982 F\n",
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}