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{
"id": "mp-28632",
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"structure_string": "Ga1 Bi12 O20\n1.0\n-5.120227 5.120227 5.120227\n5.120227 -5.120227 5.120227\n5.120227 5.120227 -5.120227\nGa Bi O\n1 12 20\ndirect\n0.000000 0.000000 0.000000 Ga\n0.140796 0.305505 0.813599 Bi\n0.508094 0.694495 0.835290 Bi\n0.859204 0.672803 0.164710 Bi\n0.491906 0.327197 0.186401 Bi\n0.694495 0.835290 0.508094 Bi\n0.672803 0.164710 0.859204 Bi\n0.305505 0.813599 0.140796 Bi\n0.327197 0.186401 0.491906 Bi\n0.164710 0.859204 0.672803 Bi\n0.813599 0.140796 0.305505 Bi\n0.835290 0.508094 0.694495 Bi\n0.186401 0.491906 0.327197 Bi\n0.236834 0.356733 0.617796 O\n0.261063 0.643267 0.880101 O\n0.763166 0.380962 0.119899 O\n0.738937 0.619038 0.382204 O\n0.000000 0.000000 0.213540 O\n0.213540 0.000000 0.000000 O\n0.000000 0.213540 0.000000 O\n0.786460 0.786460 0.786460 O\n0.000000 0.000000 0.616230 O\n0.616230 0.000000 0.000000 O\n0.000000 0.616230 0.000000 O\n0.383770 0.383770 0.383770 O\n0.382204 0.738937 0.619038 O\n0.619038 0.382204 0.738937 O\n0.356733 0.617796 0.236834 O\n0.380962 0.119899 0.763166 O\n0.643267 0.880101 0.261063 O\n0.119899 0.763166 0.380962 O\n0.617796 0.236834 0.356733 O\n0.880101 0.261063 0.643267 O\n",
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{
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"volume": 154.4847091961321,
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"formula_full": "K2 Cr2 F6",
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{
"id": "mp-30317",
"created_at": "2022-09-04T14:40:10.178132Z",
"structure_string": "Sr4 Au2 N2\n1.0\n1.896005 -9.606198 0.000000\n1.896005 9.606198 0.000000\n0.000000 0.000000 5.304538\nSr Au N\n4 2 2\ndirect\n0.214273 0.785727 0.750000 Sr\n0.785727 0.214273 0.250000 Sr\n0.600964 0.399036 0.250000 Sr\n0.399036 0.600964 0.750000 Sr\n0.039858 0.960142 0.750000 Au\n0.960142 0.039858 0.250000 Au\n0.192924 0.807076 0.250000 N\n0.807076 0.192924 0.750000 N\n",
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"formula_full": "Sr4 Au2 N2",
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{
"id": "mp-731924",
"created_at": "2022-09-04T14:40:10.184121Z",
"structure_string": "V4 P4 H20 N4 O24\n1.0\n6.879497 0.000000 0.000000\n0.000000 9.163433 0.000000\n0.000000 0.000000 9.663734\nV P H N O\n4 4 20 4 24\ndirect\n0.472492 0.509775 0.020618 V\n0.527508 0.490225 0.520618 V\n0.027508 0.509775 0.520618 V\n0.972492 0.490225 0.020618 V\n0.205855 0.796181 0.953349 P\n0.794145 0.203819 0.453349 P\n0.294145 0.796181 0.453349 P\n0.705855 0.203819 0.953349 P\n0.851352 0.836742 0.737511 H\n0.148648 0.163258 0.237511 H\n0.648648 0.836742 0.237511 H\n0.351352 0.163258 0.737511 H\n0.667032 0.890925 0.837486 H\n0.332968 0.109075 0.337486 H\n0.832968 0.890925 0.337486 H\n0.167032 0.109075 0.837486 H\n0.675325 0.758791 0.391343 H\n0.324675 0.241209 0.891343 H\n0.824675 0.758791 0.891343 H\n0.175325 0.241209 0.391343 H\n0.662488 0.720876 0.767256 H\n0.337512 0.279124 0.267256 H\n0.837512 0.720876 0.267256 H\n0.162488 0.279124 0.767256 H\n0.258298 0.887212 0.163609 H\n0.741702 0.112788 0.663609 H\n0.241702 0.887212 0.663609 H\n0.758298 0.112788 0.163609 H\n0.748344 0.802297 0.807259 N\n0.251656 0.197703 0.307259 N\n0.751656 0.802297 0.307259 N\n0.248344 0.197703 0.807259 N\n0.219036 0.454167 0.967913 O\n0.780964 0.545833 0.467913 O\n0.280964 0.454167 0.467913 O\n0.719036 0.545833 0.967913 O\n0.026130 0.700302 0.994319 O\n0.973870 0.299698 0.494319 O\n0.473870 0.700302 0.494319 O\n0.526130 0.299698 0.994319 O\n0.396206 0.704405 0.958612 O\n0.603794 0.295595 0.458612 O\n0.103794 0.704405 0.458612 O\n0.896206 0.295595 0.958612 O\n0.222183 0.920578 0.066173 O\n0.777817 0.079422 0.566173 O\n0.277817 0.920578 0.566173 O\n0.722183 0.079422 0.066173 O\n0.470570 0.519596 0.188886 O\n0.529430 0.480404 0.688886 O\n0.029430 0.519596 0.688886 O\n0.970570 0.480404 0.188886 O\n0.172173 0.871446 0.816107 O\n0.827827 0.128554 0.316107 O\n0.327827 0.871446 0.316107 O\n0.672173 0.128554 0.816107 O\n",
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"elements": [
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"O"
],
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"density": 2.1474496475541502,
"density_atomic": 0.09192384153268948,
"volume": 609.1999536386387,
"volume_molar": 6.55122834249528,
"formula_full": "V4 P4 H20 N4 O24",
"formula_reduced": "VPH5NO6",
"formula_anonymous": "ABCD5E6",
"energy": -372.5225044600001,
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"spacegroup": 29
},
{
"id": "mp-1342249",
"created_at": "2022-09-04T14:40:10.189138Z",
"structure_string": "Mn3 Cr3 W2 O16\n1.0\n-5.950628 0.000000 0.000000\n2.975515 5.166195 0.000000\n-0.018891 -0.062187 -9.224336\nMn Cr W O\n3 3 2 16\ndirect\n0.174098 0.164600 0.787097 Mn\n0.339937 0.831333 0.285605 Mn\n0.837012 0.330416 0.292369 Mn\n0.169656 0.664194 0.790040 Cr\n0.664571 0.166729 0.787064 Cr\n0.831357 0.831813 0.287474 Cr\n0.334017 0.338586 0.509932 W\n0.673994 0.663303 0.007640 W\n0.175221 0.652715 0.401965 O\n0.476828 0.474699 0.655849 O\n0.329025 0.328542 0.891334 O\n0.007406 0.001591 0.692594 O\n0.004515 0.004528 0.194863 O\n0.651147 0.163396 0.409470 O\n0.046504 0.467942 0.660717 O\n0.472185 0.044031 0.660505 O\n0.821004 0.832297 0.903660 O\n0.184704 0.164961 0.405876 O\n0.513404 0.958138 0.162858 O\n0.951000 0.535376 0.148797 O\n0.662244 0.661043 0.388459 O\n0.349241 0.832286 0.901723 O\n0.504592 0.540826 0.154782 O\n0.826139 0.346857 0.903609 O\n",
"nsites": 24,
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"formula_full": "Mn3 Cr3 W2 O16",
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{
"id": "mp-1344602",
"created_at": "2022-09-04T14:40:10.195156Z",
"structure_string": "Al4 Bi4 O12\n1.0\n5.384863 0.000000 0.000000\n0.000000 5.395965 0.000000\n0.000000 0.000000 9.424568\nAl Bi O\n4 4 12\ndirect\n0.958293 0.030552 0.250000 Al\n0.458293 0.469448 0.750000 Al\n0.541707 0.530552 0.250000 Al\n0.041707 0.969448 0.750000 Al\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.000000 0.500000 0.500000 Bi\n0.626490 0.368830 0.899108 O\n0.126490 0.131170 0.100892 O\n0.873510 0.868830 0.600892 O\n0.373510 0.631170 0.399108 O\n0.373510 0.631170 0.100892 O\n0.873510 0.868830 0.899108 O\n0.126490 0.131170 0.399108 O\n0.626490 0.368830 0.600892 O\n0.168051 0.284896 0.750000 O\n0.668051 0.215104 0.250000 O\n0.331949 0.784896 0.750000 O\n0.831949 0.715104 0.250000 O\n",
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{
"id": "mp-1174153",
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"structure_string": "Li5 Co3 O8\n1.0\n5.030558 0.000000 0.000000\n1.608568 5.520294 0.000000\n1.558907 2.516853 4.975410\nLi Co O\n5 3 8\ndirect\n0.496303 0.756047 0.248335 Li\n0.497088 0.755933 0.747153 Li\n0.503697 0.243953 0.751665 Li\n0.502912 0.244067 0.252847 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.778008 0.866847 0.887989 O\n0.783246 0.866947 0.350710 O\n0.779980 0.391335 0.377090 O\n0.762080 0.356454 0.884868 O\n0.220020 0.608665 0.622910 O\n0.237920 0.643546 0.115132 O\n0.221992 0.133153 0.112011 O\n0.216754 0.133053 0.649290 O\n",
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{
"id": "mp-773510",
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"structure_string": "Ti1 V2 Cr1 O10\n1.0\n6.649408 0.000000 0.000000\n0.000000 6.649408 0.000000\n0.000000 0.000000 4.455879\nTi V Cr O\n1 2 1 10\ndirect\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.620320 V\n0.000000 0.500000 0.379680 V\n0.000000 0.000000 0.500000 Cr\n0.000000 0.794894 0.285879 O\n0.500000 0.000000 0.256746 O\n0.794894 0.000000 0.714121 O\n0.205106 0.000000 0.714121 O\n0.000000 0.205106 0.285879 O\n0.500000 0.266626 0.722440 O\n0.266626 0.500000 0.277560 O\n0.733374 0.500000 0.277560 O\n0.000000 0.500000 0.743254 O\n0.500000 0.733374 0.722440 O\n",
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"formula_full": "Ti1 V2 Cr1 O10",
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{
"id": "mp-571039",
"created_at": "2022-09-04T14:40:10.221433Z",
"structure_string": "Ca4 Al4 Pd4\n1.0\n5.629354 0.000000 0.000000\n0.000000 5.758699 0.000000\n0.000000 0.000000 7.866245\nCa Al Pd\n4 4 4\ndirect\n0.250000 0.364065 0.600377 Ca\n0.750000 0.635935 0.399623 Ca\n0.750000 0.364065 0.899623 Ca\n0.250000 0.635935 0.100377 Ca\n0.000000 0.104347 0.250000 Al\n0.500000 0.104347 0.250000 Al\n0.500000 0.895653 0.750000 Al\n0.000000 0.895653 0.750000 Al\n0.250000 0.128635 0.975274 Pd\n0.250000 0.871365 0.475274 Pd\n0.750000 0.128635 0.524726 Pd\n0.750000 0.871365 0.024726 Pd\n",
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{
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