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{
"id": "mp-1209838",
"created_at": "2022-09-04T14:40:06.487335Z",
"structure_string": "Nd2 Br2 O1\n1.0\n4.269661 0.000000 0.000000\n0.000000 4.269661 0.000000\n0.000000 0.000000 13.630074\nNd Br O\n2 2 1\ndirect\n0.500000 0.500000 0.157711 Nd\n0.500000 0.500000 0.842289 Nd\n0.500000 0.500000 0.642835 Br\n0.500000 0.500000 0.357165 Br\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Nd2 Br2 O1",
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{
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"formula_full": "In4 Si2 Ag4 S12",
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"spacegroup": 9
},
{
"id": "mp-567178",
"created_at": "2022-09-04T14:40:13.603111Z",
"structure_string": "Pb3 I6\n1.0\n2.330647 -4.036799 0.000000\n2.330647 4.036799 0.000000\n0.000000 0.000000 22.304731\nPb I\n3 6\ndirect\n0.000000 0.000000 0.666210 Pb\n0.333333 0.666667 0.333706 Pb\n0.333333 0.666667 0.000029 Pb\n0.666667 0.333333 0.417798 I\n0.666667 0.333333 0.084334 I\n0.333333 0.666667 0.582070 I\n0.000000 0.000000 0.915879 I\n0.000000 0.000000 0.249563 I\n0.666667 0.333333 0.750411 I\n",
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"density": 5.471911796118729,
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"volume": 419.70158700192167,
"volume_molar": 28.08335593467732,
"formula_full": "Pb3 I6",
"formula_reduced": "PbI2",
"formula_anonymous": "AB2",
"energy": -28.554027500000004,
"energy_per_atom": -3.1726697222222224,
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"updated_at": "2021-11-28T01:34:48.892000Z",
"spacegroup": 156
},
{
"id": "mp-1220993",
"created_at": "2022-09-04T14:40:13.606247Z",
"structure_string": "Na1 Nd1 Nb4 O12\n1.0\n-2.810314 2.810314 8.021477\n2.810314 -2.810314 8.021477\n2.810314 2.810314 -8.021477\nNa Nd Nb O\n1 1 4 12\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.000000 Nd\n0.628972 0.128972 0.500000 Nb\n0.128972 0.628972 0.500000 Nb\n0.871028 0.371028 0.500000 Nb\n0.371028 0.871028 0.500000 Nb\n0.855757 0.855757 0.483534 O\n0.372223 0.372223 0.516466 O\n0.144243 0.144243 0.516466 O\n0.627777 0.627777 0.483534 O\n0.372223 0.855757 0.000000 O\n0.855757 0.372223 0.000000 O\n0.627777 0.144243 0.000000 O\n0.144243 0.627777 0.000000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 18,
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"elements": [
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"chemical_system": "Na-Nb-Nd-O",
"density": 4.7890941398360996,
"density_atomic": 0.07103108971424475,
"volume": 253.41016268247165,
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"formula_full": "Na1 Nd1 Nb4 O12",
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"formula_anonymous": "ABC4D12",
"energy": -161.54667346,
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"updated_at": "2021-11-28T01:34:52.914000Z",
"spacegroup": 139
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{
"id": "mp-561472",
"created_at": "2022-09-04T14:40:09.333098Z",
"structure_string": "Hg8 P4 O12 F4\n1.0\n-4.426042 4.808257 6.226859\n4.426042 -4.808257 6.226859\n4.426042 4.808257 -6.226859\nHg P O F\n8 4 12 4\ndirect\n0.306471 0.880680 0.982301 Hg\n0.693529 0.675831 0.574210 Hg\n0.306471 0.324169 0.425790 Hg\n0.898379 0.380680 0.074210 Hg\n0.898379 0.824169 0.517699 Hg\n0.101621 0.175831 0.482301 Hg\n0.101621 0.619320 0.925790 Hg\n0.693529 0.119320 0.017699 Hg\n0.692904 0.241587 0.451317 P\n0.209729 0.258413 0.951317 P\n0.307096 0.758413 0.548683 P\n0.790271 0.741587 0.048683 P\n0.601340 0.092093 0.218092 O\n0.110027 0.668780 0.441246 O\n0.601340 0.383248 0.509248 O\n0.398660 0.616752 0.490752 O\n0.772466 0.831220 0.941246 O\n0.227534 0.168780 0.058754 O\n0.398660 0.907907 0.781908 O\n0.126000 0.407907 0.009248 O\n0.874000 0.592093 0.990752 O\n0.874000 0.883248 0.281908 O\n0.126000 0.116752 0.718092 O\n0.889973 0.331220 0.558754 O\n0.596688 0.629940 0.966748 F\n0.336808 0.870060 0.466748 F\n0.403312 0.370060 0.033252 F\n0.663192 0.129940 0.533252 F\n",
"nsites": 28,
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"elements": [
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"O",
"F"
],
"chemical_system": "F-Hg-O-P",
"density": 6.254725514231465,
"density_atomic": 0.05282333354970664,
"volume": 530.0687805636511,
"volume_molar": 11.400531460842355,
"formula_full": "Hg8 P4 O12 F4",
"formula_reduced": "Hg2PO3F",
"formula_anonymous": "ABC2D3",
"energy": -144.05672966,
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"updated_at": "2021-11-28T01:34:53.988000Z",
"spacegroup": 72
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{
"id": "mp-22646",
"created_at": "2022-09-04T14:40:09.346069Z",
"structure_string": "In4 Pd8\n1.0\n4.275374 0.000000 0.000000\n0.000000 5.720731 0.000000\n0.000000 0.000000 8.386898\nIn Pd\n4 8\ndirect\n0.250000 0.822038 0.600206 In\n0.750000 0.177962 0.399794 In\n0.250000 0.322038 0.899794 In\n0.750000 0.677962 0.100206 In\n0.250000 0.932809 0.268998 Pd\n0.750000 0.067191 0.731002 Pd\n0.250000 0.432809 0.231002 Pd\n0.750000 0.567191 0.768998 Pd\n0.750000 0.659363 0.427786 Pd\n0.250000 0.340637 0.572214 Pd\n0.750000 0.159363 0.072214 Pd\n0.250000 0.840637 0.927786 Pd\n",
"nsites": 12,
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"density": 10.609694159765821,
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"volume": 205.12897027600349,
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"formula_full": "In4 Pd8",
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"formula_anonymous": "AB2",
"energy": -58.63835664,
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{
"id": "mp-1209626",
"created_at": "2022-09-04T14:41:11.801482Z",
"structure_string": "Rb8 Er4 Cl20\n1.0\n7.435719 0.000000 0.000000\n0.000000 9.562474 0.000000\n0.000000 0.000000 14.966617\nRb Er Cl\n8 4 20\ndirect\n0.250000 0.664129 0.916701 Rb\n0.750000 0.335871 0.083299 Rb\n0.750000 0.835871 0.416701 Rb\n0.250000 0.164129 0.583299 Rb\n0.250000 0.976413 0.212270 Rb\n0.750000 0.023587 0.787730 Rb\n0.750000 0.523587 0.712270 Rb\n0.250000 0.476413 0.287730 Rb\n0.250000 0.678914 0.565441 Er\n0.750000 0.321086 0.434559 Er\n0.750000 0.821086 0.065441 Er\n0.250000 0.178914 0.934559 Er\n0.250000 0.519110 0.704012 Cl\n0.750000 0.480890 0.295988 Cl\n0.750000 0.980890 0.204012 Cl\n0.250000 0.019110 0.795988 Cl\n0.506659 0.835058 0.618602 Cl\n0.493341 0.164942 0.381398 Cl\n0.493341 0.664942 0.118602 Cl\n0.006659 0.164942 0.381398 Cl\n0.506659 0.335058 0.881398 Cl\n0.993341 0.835058 0.618602 Cl\n0.993341 0.335058 0.881398 Cl\n0.006659 0.664942 0.118602 Cl\n0.250000 0.787521 0.403766 Cl\n0.750000 0.212479 0.596234 Cl\n0.750000 0.712479 0.903766 Cl\n0.250000 0.287521 0.096234 Cl\n0.000000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.500000 0.000000 0.000000 Cl\n",
"nsites": 32,
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"density": 3.217265038661406,
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"volume": 1064.184383652939,
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"formula_full": "Rb8 Er4 Cl20",
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"spacegroup": 62
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{
"id": "mp-754631",
"created_at": "2022-09-04T14:41:13.081700Z",
"structure_string": "Na1 Cu2 O3\n1.0\n1.875358 -5.807173 0.000000\n1.875358 5.807173 0.000000\n0.000000 0.000000 3.449245\nNa Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Na\n0.657839 0.342161 0.000000 Cu\n0.342161 0.657839 0.000000 Cu\n0.820654 0.179346 0.000000 O\n0.500000 0.500000 0.000000 O\n0.179346 0.820654 0.000000 O\n",
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"volume": 75.12820086844677,
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"formula_full": "Na1 Cu2 O3",
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{
"id": "mp-559562",
"created_at": "2022-09-04T14:40:13.620501Z",
"structure_string": "Ag4 Te4 N4 O20\n1.0\n5.369334 0.000000 0.000000\n0.000000 5.708750 0.000000\n0.000000 0.000000 14.528989\nAg Te N O\n4 4 4 20\ndirect\n0.250000 0.500000 0.614018 Ag\n0.750000 0.500000 0.385982 Ag\n0.250000 0.000000 0.114018 Ag\n0.750000 0.000000 0.885982 Ag\n0.750000 0.000000 0.560841 Te\n0.250000 0.000000 0.439159 Te\n0.250000 0.500000 0.939159 Te\n0.750000 0.500000 0.060841 Te\n0.750000 0.500000 0.743134 N\n0.750000 0.000000 0.243134 N\n0.250000 0.000000 0.756866 N\n0.250000 0.500000 0.256866 N\n0.935344 0.296885 0.976505 O\n0.101704 0.133552 0.714491 O\n0.898296 0.866448 0.285509 O\n0.398296 0.633552 0.214491 O\n0.564656 0.703115 0.976505 O\n0.101704 0.366448 0.214491 O\n0.398296 0.866448 0.714491 O\n0.601704 0.133552 0.285509 O\n0.750000 0.500000 0.654626 O\n0.250000 0.500000 0.345374 O\n0.601704 0.366448 0.785509 O\n0.064656 0.703115 0.023495 O\n0.750000 0.000000 0.154626 O\n0.898296 0.633552 0.785509 O\n0.250000 0.000000 0.845374 O\n0.064656 0.796885 0.523495 O\n0.435344 0.296885 0.023495 O\n0.435344 0.203115 0.523495 O\n0.564656 0.796885 0.476505 O\n0.935344 0.203115 0.476505 O\n",
"nsites": 32,
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"formula_full": "Ag4 Te4 N4 O20",
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{
"id": "mp-1209145",
"created_at": "2022-09-04T14:41:11.792997Z",
"structure_string": "Re2 Pb2 Br2 O8\n1.0\n4.679803 0.000000 0.000000\n0.000000 5.892054 0.000000\n0.000000 0.000000 9.837599\nRe Pb Br O\n2 2 2 8\ndirect\n0.417758 0.000000 0.368355 Re\n0.917758 0.500000 0.631645 Re\n0.422092 0.000000 0.812762 Pb\n0.922092 0.500000 0.187238 Pb\n0.993372 0.000000 0.033974 Br\n0.493372 0.500000 0.966026 Br\n0.046739 0.000000 0.367169 O\n0.546739 0.500000 0.632831 O\n0.529850 0.248035 0.282753 O\n0.029850 0.251965 0.717247 O\n0.029850 0.748035 0.717247 O\n0.529850 0.751965 0.282753 O\n0.528529 0.000000 0.538310 O\n0.028529 0.500000 0.461690 O\n",
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"volume": 271.2585311975452,
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{
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{
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]
}