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{
"id": "mp-1227581",
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"structure_string": "Cd2 Cu10 Sb4 S13\n1.0\n-5.198440 5.198440 5.477757\n5.198440 -5.198440 5.477757\n5.198440 5.198440 -5.477757\nCd Cu Sb S\n2 10 4 13\ndirect\n0.767476 0.767476 0.000000 Cd\n0.232524 0.232524 0.000000 Cd\n0.500000 0.761525 0.261525 Cu\n0.238475 0.500000 0.738475 Cu\n0.750000 0.250000 0.500000 Cu\n0.761525 0.500000 0.261525 Cu\n0.500000 0.238475 0.738475 Cu\n0.250000 0.750000 0.500000 Cu\n0.000000 0.775297 0.775297 Cu\n0.775297 0.000000 0.775297 Cu\n0.000000 0.224703 0.224703 Cu\n0.224703 0.000000 0.224703 Cu\n0.470408 0.470408 0.455827 Sb\n0.014581 0.014581 0.544173 Sb\n0.985419 0.529592 0.000000 Sb\n0.529592 0.985419 0.000000 Sb\n0.000000 0.000000 0.000000 S\n0.488907 0.488907 0.741128 S\n0.772572 0.518478 0.526043 S\n0.518478 0.772572 0.526043 S\n0.747779 0.747779 0.258872 S\n0.992434 0.246529 0.473957 S\n0.246529 0.992434 0.473957 S\n0.252221 0.511093 0.000000 S\n0.007566 0.481522 0.254095 S\n0.753471 0.227428 0.745905 S\n0.511093 0.252221 0.000000 S\n0.227428 0.753471 0.745905 S\n0.481522 0.007566 0.254095 S\n",
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"formula_full": "Cd2 Cu10 Sb4 S13",
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"spacegroup": 121
},
{
"id": "mp-705030",
"created_at": "2022-09-04T14:45:34.029188Z",
"structure_string": "Li2 Cr2 P10 O30\n1.0\n9.699341 0.000000 0.000000\n0.000000 5.262690 0.000000\n0.000000 4.336197 12.390209\nLi Cr P O\n2 2 10 30\ndirect\n0.607546 0.050708 0.567322 Li\n0.392454 0.050708 0.067322 Li\n0.003463 0.011271 0.495613 Cr\n0.996537 0.011271 0.995613 Cr\n0.824071 0.595516 0.411574 P\n0.177977 0.428391 0.580743 P\n0.527828 0.466752 0.143480 P\n0.822023 0.428391 0.080743 P\n0.472172 0.466752 0.643480 P\n0.983204 0.011566 0.245767 P\n0.530389 0.525114 0.359901 P\n0.469611 0.525114 0.859901 P\n0.175929 0.595516 0.911574 P\n0.016796 0.011566 0.745767 P\n0.593422 0.489061 0.252748 O\n0.940793 0.972640 0.651499 O\n0.881129 0.755171 0.292205 O\n0.869302 0.299567 0.999742 O\n0.847733 0.724840 0.056743 O\n0.939739 0.048003 0.839706 O\n0.060261 0.048003 0.339706 O\n0.848148 0.296282 0.438125 O\n0.410848 0.715699 0.339790 O\n0.118421 0.266207 0.700080 O\n0.582472 0.255943 0.662515 O\n0.337019 0.358565 0.599463 O\n0.059207 0.972640 0.151499 O\n0.510326 0.743046 0.572781 O\n0.663897 0.660052 0.396056 O\n0.336103 0.660052 0.896056 O\n0.151852 0.296282 0.938125 O\n0.881579 0.266207 0.200080 O\n0.152267 0.724840 0.556743 O\n0.118871 0.755171 0.792205 O\n0.494873 0.250354 0.938948 O\n0.662981 0.358565 0.099463 O\n0.871686 0.724986 0.492491 O\n0.130698 0.299567 0.499742 O\n0.489674 0.743046 0.072781 O\n0.406578 0.489061 0.752748 O\n0.417528 0.255943 0.162515 O\n0.505127 0.250354 0.438948 O\n0.589152 0.715699 0.839790 O\n0.128314 0.724986 0.992491 O\n",
"nsites": 44,
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"elements": [
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"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
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"density_atomic": 0.06957032427326407,
"volume": 632.4535706801246,
"volume_molar": 8.656191879091635,
"formula_full": "Li2 Cr2 P10 O30",
"formula_reduced": "LiCr(PO3)5",
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"spacegroup": 7
},
{
"id": "mp-532027",
"created_at": "2022-09-04T14:45:34.046085Z",
"structure_string": "Cd12 Fe24 O48\n1.0\n3.119764 -5.403589 0.000000\n3.119764 5.403589 0.000000\n0.000000 0.000000 30.748044\nCd Fe O\n12 24 48\ndirect\n0.333333 0.666667 0.956910 Cd\n0.666667 0.333333 0.981236 Cd\n0.666667 0.333333 0.668310 Cd\n0.666667 0.333333 0.789742 Cd\n0.000000 0.000000 0.811027 Cd\n0.000000 0.000000 0.500010 Cd\n0.000000 0.000000 0.623366 Cd\n0.333333 0.666667 0.333499 Cd\n0.333333 0.666667 0.459071 Cd\n0.666667 0.333333 0.292385 Cd\n0.666667 0.333333 0.165993 Cd\n0.000000 0.000000 0.125194 Cd\n0.000000 0.000000 0.001466 Fe\n0.333333 0.666667 0.835650 Fe\n0.829973 0.170027 0.895698 Fe\n0.340054 0.170027 0.895698 Fe\n0.829973 0.659946 0.895698 Fe\n0.165293 0.834707 0.727469 Fe\n0.669414 0.834707 0.727469 Fe\n0.165293 0.330586 0.727469 Fe\n0.500135 0.499865 0.562682 Fe\n0.333333 0.666667 0.645321 Fe\n0.999731 0.499865 0.562682 Fe\n0.500135 0.000269 0.562682 Fe\n0.833024 0.166976 0.396191 Fe\n0.666667 0.333333 0.479681 Fe\n0.333951 0.166976 0.396191 Fe\n0.833024 0.666049 0.396191 Fe\n0.166001 0.833999 0.229832 Fe\n0.000000 0.000000 0.313302 Fe\n0.667998 0.833999 0.229832 Fe\n0.166001 0.332002 0.229832 Fe\n0.496516 0.503484 0.063884 Fe\n0.333333 0.666667 0.147980 Fe\n0.006968 0.503484 0.063884 Fe\n0.496516 0.993032 0.063884 Fe\n0.517014 0.034028 0.930170 O\n0.965972 0.482986 0.930170 O\n0.666667 0.333333 0.860955 O\n0.517014 0.482986 0.930170 O\n0.847049 0.694098 0.760152 O\n0.163623 0.836377 0.859814 O\n0.672754 0.836377 0.859814 O\n0.000000 0.000000 0.693463 O\n0.305902 0.152951 0.760152 O\n0.000000 0.000000 0.936018 O\n0.847049 0.152951 0.760152 O\n0.163623 0.327246 0.859814 O\n0.189777 0.379554 0.600458 O\n0.474038 0.525962 0.689453 O\n0.051924 0.525962 0.689453 O\n0.333333 0.666667 0.529354 O\n0.333333 0.666667 0.771191 O\n0.620446 0.810223 0.600458 O\n0.189777 0.810223 0.600458 O\n0.474038 0.948076 0.689453 O\n0.522787 0.045574 0.434350 O\n0.810071 0.189929 0.523415 O\n0.379858 0.189929 0.523415 O\n0.666667 0.333333 0.596023 O\n0.954426 0.477213 0.434350 O\n0.666667 0.333333 0.362866 O\n0.522787 0.477213 0.434350 O\n0.810071 0.620142 0.523415 O\n0.143510 0.856490 0.356838 O\n0.856259 0.712518 0.267948 O\n0.000000 0.000000 0.196150 O\n0.712980 0.856490 0.356838 O\n0.000000 0.000000 0.428694 O\n0.287482 0.143741 0.267948 O\n0.856259 0.143741 0.267948 O\n0.143510 0.287020 0.356838 O\n0.191415 0.382830 0.102862 O\n0.477950 0.522050 0.190744 O\n0.333333 0.666667 0.029524 O\n0.044100 0.522050 0.190744 O\n0.333333 0.666667 0.262139 O\n0.617170 0.808585 0.102862 O\n0.191415 0.808585 0.102862 O\n0.477950 0.955900 0.190744 O\n0.835578 0.164422 0.028026 O\n0.328844 0.164422 0.028026 O\n0.666667 0.333333 0.093525 O\n0.835578 0.671156 0.028026 O\n",
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"elements": [
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"volume": 1036.6962814366962,
"volume_molar": 7.432298728786142,
"formula_full": "Cd12 Fe24 O48",
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"spacegroup": 156
},
{
"id": "mp-1213903",
"created_at": "2022-09-04T14:45:34.673570Z",
"structure_string": "Ca2 Zn4 Si4 H2 O14\n1.0\n0.000000 -3.130355 -4.346994\n0.000000 -3.130355 4.346994\n-12.656201 0.000000 0.000000\nCa Zn Si H O\n2 4 4 2 14\ndirect\n0.146948 0.342586 0.750000 Ca\n0.657414 0.853052 0.250000 Ca\n0.500558 0.499442 0.000000 Zn\n0.500558 0.499442 0.500000 Zn\n0.003157 0.996843 0.000000 Zn\n0.003157 0.996843 0.500000 Zn\n0.511712 0.981353 0.867949 Si\n0.018647 0.488288 0.132051 Si\n0.018647 0.488288 0.367949 Si\n0.511712 0.981353 0.632051 Si\n0.884183 0.665835 0.750000 H\n0.334165 0.115817 0.250000 H\n0.422982 0.074721 0.750000 O\n0.925279 0.577018 0.250000 O\n0.375647 0.126497 0.955335 O\n0.873503 0.624353 0.044665 O\n0.873503 0.624353 0.455335 O\n0.375647 0.126497 0.544665 O\n0.832406 0.090122 0.873766 O\n0.909878 0.167594 0.126234 O\n0.909878 0.167594 0.373766 O\n0.832406 0.090122 0.626234 O\n0.389891 0.660986 0.874561 O\n0.339014 0.610109 0.125439 O\n0.339014 0.610109 0.374561 O\n0.389891 0.660986 0.625439 O\n",
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],
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"formula_full": "Ca2 Zn4 Si4 H2 O14",
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{
"id": "mp-689963",
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"structure_string": "Cr4 P4 O16\n1.0\n9.580787 0.000000 0.000000\n0.000000 4.964564 0.000000\n0.000000 4.794970 7.156492\nCr P O\n4 4 16\ndirect\n0.125740 0.766610 0.044730 Cr\n0.374260 0.766610 0.544730 Cr\n0.874260 0.233390 0.955270 Cr\n0.625740 0.233390 0.455270 Cr\n0.411316 0.595362 0.249859 P\n0.588684 0.404638 0.750141 P\n0.088684 0.595362 0.749859 P\n0.911316 0.404638 0.250141 P\n0.676896 0.360106 0.909072 O\n0.176896 0.639894 0.590928 O\n0.366898 0.836919 0.299371 O\n0.571652 0.609427 0.212038 O\n0.428348 0.390573 0.787962 O\n0.094860 0.238650 0.939847 O\n0.323104 0.639894 0.090928 O\n0.866898 0.163081 0.200629 O\n0.405140 0.238650 0.439847 O\n0.633102 0.163081 0.700629 O\n0.905140 0.761350 0.060153 O\n0.823104 0.360106 0.409072 O\n0.071652 0.390573 0.287962 O\n0.928348 0.609427 0.712038 O\n0.594860 0.761350 0.560153 O\n0.133102 0.836919 0.799371 O\n",
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{
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{
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{
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{
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{
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"formula_full": "Ba1 Sr1 Bi1 Sb1 O6",
"formula_reduced": "BaSrBiSbO6",
"formula_anonymous": "ABCDE6",
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"spacegroup": 216
},
{
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"created_at": "2022-09-04T14:45:34.050456Z",
"structure_string": "Li3 Ti1 Cr2 O6\n1.0\n15.565907 0.042322 0.025773\n9.536438 2.865084 0.021122\n9.536452 1.323880 2.540898\nLi Ti Cr O\n3 1 2 6\ndirect\n0.166668 0.499999 0.500001 Li\n0.500108 0.498162 0.498165 Li\n0.833227 0.501834 0.501837 Li\n0.666669 0.999998 0.000000 Ti\n0.002882 0.998232 0.998205 Cr\n0.330442 0.001785 0.001786 Cr\n0.246198 0.258028 0.258036 O\n0.580693 0.259166 0.259178 O\n0.087138 0.741967 0.741967 O\n0.919412 0.250933 0.250943 O\n0.413923 0.749063 0.749059 O\n0.752641 0.740833 0.740824 O\n",
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"formula_full": "Li3 Ti1 Cr2 O6",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:45:34.454681Z",
"structure_string": "Ta6 Mn2 S12\n1.0\n2.869875 -4.970770 0.000000\n2.869875 4.970770 0.000000\n0.000000 0.000000 11.942263\nTa Mn S\n6 2 12\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.500000 Ta\n0.333333 0.666667 0.503985 Ta\n0.666667 0.333333 0.003985 Ta\n0.666667 0.333333 0.496015 Ta\n0.333333 0.666667 0.996015 Ta\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.750000 Mn\n0.331686 0.996050 0.133339 S\n0.003950 0.335635 0.133339 S\n0.668314 0.003950 0.633339 S\n0.996050 0.331686 0.866661 S\n0.664365 0.668314 0.133339 S\n0.996050 0.664365 0.633339 S\n0.335635 0.003950 0.866661 S\n0.003950 0.668314 0.366661 S\n0.335635 0.331686 0.633339 S\n0.664365 0.996050 0.366661 S\n0.668314 0.664365 0.866661 S\n0.331686 0.335635 0.366661 S\n",
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"elements": [
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"chemical_system": "Mn-S-Ta",
"density": 7.701889433300947,
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"volume": 340.7244322647443,
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"formula_full": "Ta6 Mn2 S12",
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"updated_at": "2021-11-28T01:37:06.857000Z",
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}
]
}