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{
"id": "mp-703684",
"created_at": "2022-09-04T14:39:09.181628Z",
"structure_string": "Mn2 H24 N4 Cl8 O4\n1.0\n-2.838769 -5.591220 4.219303\n6.266775 0.001661 4.217705\n-3.485366 5.679297 5.185180\nMn H N Cl O\n2 24 4 8 4\ndirect\n0.499639 0.500324 0.500340 Mn\n0.001169 0.000948 0.999644 Mn\n0.426037 0.426158 0.168288 H\n0.926353 0.926257 0.667621 H\n0.074250 0.074042 0.667316 H\n0.574063 0.573898 0.167833 H\n0.926170 0.073993 0.331978 H\n0.425540 0.573646 0.832861 H\n0.573498 0.425946 0.832171 H\n0.074203 0.926235 0.331874 H\n0.086218 0.570491 0.321331 H\n0.587476 0.070024 0.821311 H\n0.429167 0.911862 0.321050 H\n0.928238 0.413211 0.821098 H\n0.070337 0.412393 0.178991 H\n0.571156 0.912476 0.678499 H\n0.587910 0.928200 0.179139 H\n0.086666 0.429281 0.678906 H\n0.570883 0.086289 0.321453 H\n0.070144 0.587493 0.821127 H\n0.911865 0.428731 0.321088 H\n0.413285 0.928031 0.821224 H\n0.413558 0.069962 0.178482 H\n0.912463 0.571242 0.678467 H\n0.928648 0.586850 0.178551 H\n0.429231 0.086729 0.679198 H\n0.500391 0.999089 0.250030 N\n0.999389 0.500350 0.749890 N\n0.999287 0.499587 0.249989 N\n0.500302 0.999329 0.750062 N\n0.241793 0.241194 0.022036 Cl\n0.740330 0.741250 0.521565 Cl\n0.739721 0.259833 0.478043 Cl\n0.241140 0.759595 0.978029 Cl\n0.760034 0.241011 0.977736 Cl\n0.258609 0.741036 0.477940 Cl\n0.259146 0.260250 0.522840 Cl\n0.760782 0.760256 0.022126 Cl\n0.000787 0.000843 0.262693 O\n0.500167 0.500842 0.763244 O\n0.499657 0.500619 0.237202 O\n0.000298 0.000206 0.736737 O\n",
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"formula_full": "Mn2 H24 N4 Cl8 O4",
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"spacegroup": 121
},
{
"id": "mp-1033445",
"created_at": "2022-09-04T14:39:09.147677Z",
"structure_string": "Sr1 Mg6 Cd1 O8\n1.0\n8.974466 -0.000000 0.000000\n0.000000 4.556663 0.000000\n0.000000 0.000000 4.556663\nSr Mg Cd O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.257443 0.000000 0.500000 Mg\n0.742557 -0.000000 0.500000 Mg\n0.257443 0.500000 -0.000000 Mg\n0.742557 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Cd\n0.258176 -0.000000 0.000000 O\n0.741824 0.000000 -0.000000 O\n0.252866 0.500000 0.500000 O\n0.747134 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 4.222729162305614,
"density_atomic": 0.08586527107776347,
"volume": 186.33843228084237,
"volume_molar": 7.013476676206004,
"formula_full": "Sr1 Mg6 Cd1 O8",
"formula_reduced": "SrMg6CdO8",
"formula_anonymous": "ABC6D8",
"energy": -93.54015764,
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"spacegroup": 123
},
{
"id": "mp-18258",
"created_at": "2022-09-04T14:39:06.364374Z",
"structure_string": "Ba4 Tb8 O16\n1.0\n3.503560 0.000000 0.000000\n0.000000 10.543177 0.000000\n0.000000 0.000000 12.267241\nBa Tb O\n4 8 16\ndirect\n0.750000 0.746863 0.851354 Ba\n0.250000 0.253137 0.148646 Ba\n0.750000 0.246863 0.648646 Ba\n0.250000 0.753137 0.351354 Ba\n0.250000 0.425837 0.388934 Tb\n0.750000 0.574163 0.611066 Tb\n0.250000 0.925837 0.111066 Tb\n0.750000 0.074163 0.888934 Tb\n0.750000 0.077566 0.390464 Tb\n0.250000 0.922434 0.609536 Tb\n0.750000 0.577566 0.109536 Tb\n0.250000 0.422434 0.890464 Tb\n0.250000 0.429497 0.574267 O\n0.750000 0.570503 0.425733 O\n0.250000 0.929497 0.925733 O\n0.750000 0.070503 0.074267 O\n0.250000 0.518803 0.217231 O\n0.750000 0.481197 0.782769 O\n0.250000 0.018803 0.282769 O\n0.750000 0.981197 0.717231 O\n0.250000 0.115865 0.518481 O\n0.750000 0.884135 0.481519 O\n0.250000 0.615865 0.981519 O\n0.750000 0.384135 0.018481 O\n0.750000 0.290508 0.339860 O\n0.250000 0.709492 0.660140 O\n0.750000 0.790508 0.160140 O\n0.250000 0.209492 0.839860 O\n",
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"elements": [
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"density": 7.6101839934745135,
"density_atomic": 0.0617916905211556,
"volume": 453.1353611439656,
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"formula_full": "Ba4 Tb8 O16",
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"formula_anonymous": "AB2C4",
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{
"id": "mp-1246010",
"created_at": "2022-09-04T14:39:09.289935Z",
"structure_string": "Li8 Ag4 N4\n1.0\n5.296757 0.000000 0.000000\n0.000000 7.586814 0.000000\n0.000000 0.000000 4.782959\nLi Ag N\n8 4 4\ndirect\n0.126137 0.773875 0.921553 Li\n0.873863 0.226125 0.421553 Li\n0.373863 0.773875 0.421553 Li\n0.626137 0.226125 0.921553 Li\n0.740803 0.956871 0.092646 Li\n0.259197 0.043129 0.592646 Li\n0.759197 0.956871 0.592646 Li\n0.240803 0.043129 0.092646 Li\n0.903415 0.599943 0.414553 Ag\n0.096585 0.400057 0.914553 Ag\n0.596585 0.599943 0.914553 Ag\n0.403415 0.400057 0.414553 Ag\n0.471133 0.858010 0.821248 N\n0.528867 0.141990 0.321248 N\n0.028867 0.858010 0.321248 N\n0.971133 0.141990 0.821248 N\n",
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"density": 4.691425854397009,
"density_atomic": 0.08324417210483,
"volume": 192.20564749987642,
"volume_molar": 7.234309150694988,
"formula_full": "Li8 Ag4 N4",
"formula_reduced": "Li2AgN",
"formula_anonymous": "ABC2",
"energy": -61.65068361,
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"spacegroup": 29
},
{
"id": "mp-1079839",
"created_at": "2022-09-04T14:39:09.339802Z",
"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n6.042211 0.000000 0.000000\n-0.070501 6.053429 0.000000\n-2.981399 -3.025346 4.319797\nBa Gd Mo O\n2 1 1 6\ndirect\n0.253282 0.751691 0.502665 Ba\n0.746718 0.248309 0.497335 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Mo\n0.723704 0.734774 0.473645 O\n0.276296 0.265226 0.526355 O\n0.758929 0.286926 0.008942 O\n0.241071 0.713074 0.991058 O\n0.713376 0.759968 0.013044 O\n0.286624 0.240032 0.986956 O\n",
"nsites": 10,
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"density": 6.556346761178886,
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"volume": 158.00130671201794,
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"formula_full": "Ba2 Gd1 Mo1 O6",
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"spacegroup": 2
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{
"id": "mp-977414",
"created_at": "2022-09-04T14:39:09.318400Z",
"structure_string": "Zn2 Cu4 Si2 S8\n1.0\n6.154606 0.000000 0.000000\n0.000000 6.450412 0.000000\n0.000000 0.000000 7.373688\nZn Cu Si S\n2 4 2 8\ndirect\n0.343366 0.651127 0.500000 Zn\n0.843366 0.348873 0.000000 Zn\n0.335054 0.173024 0.247745 Cu\n0.335054 0.173024 0.752255 Cu\n0.835054 0.826976 0.252255 Cu\n0.835054 0.826976 0.747745 Cu\n0.344863 0.670927 0.000000 Si\n0.844863 0.329073 0.500000 Si\n0.459356 0.355460 0.000000 S\n0.463235 0.834508 0.236695 S\n0.463235 0.834508 0.763305 S\n0.493738 0.318088 0.500000 S\n0.959356 0.644540 0.500000 S\n0.963235 0.165492 0.263305 S\n0.963235 0.165492 0.736695 S\n0.993738 0.681912 0.000000 S\n",
"nsites": 16,
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],
"chemical_system": "Cu-S-Si-Zn",
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"volume": 292.7335288681812,
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"formula_full": "Zn2 Cu4 Si2 S8",
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"updated_at": "2021-11-28T01:34:41.636000Z",
"spacegroup": 31
},
{
"id": "mp-696878",
"created_at": "2022-09-04T14:39:06.105295Z",
"structure_string": "K3 Ca1 P2 H1 O8\n1.0\n2.906137 4.991273 0.000000\n-2.906137 4.991273 0.000000\n0.000000 0.607040 7.497016\nK Ca P H O\n3 1 2 1 8\ndirect\n0.000000 0.000000 0.500000 K\n0.330307 0.330307 0.190493 K\n0.669693 0.669693 0.809507 K\n0.000000 0.000000 0.000000 Ca\n0.340249 0.340249 0.748614 P\n0.659751 0.659751 0.251386 P\n0.500000 0.500000 0.500000 H\n0.185181 0.185181 0.780911 O\n0.814819 0.814819 0.219089 O\n0.379190 0.379190 0.540223 O\n0.620810 0.620810 0.459777 O\n0.182227 0.620442 0.828272 O\n0.620442 0.182227 0.828272 O\n0.817773 0.379558 0.171728 O\n0.379558 0.817773 0.171728 O\n",
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"formula_full": "K3 Ca1 P2 H1 O8",
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{
"id": "mp-568670",
"created_at": "2022-09-04T14:39:11.678216Z",
"structure_string": "Cs2 Na1 Tb1 Cl6\n1.0\n0.000000 5.467797 5.467797\n5.467797 0.000000 5.467797\n5.467797 5.467797 0.000000\nCs Na Tb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Tb\n0.757100 0.242900 0.242900 Cl\n0.242900 0.242900 0.757100 Cl\n0.242900 0.757100 0.757100 Cl\n0.242900 0.757100 0.242900 Cl\n0.757100 0.242900 0.757100 Cl\n0.757100 0.757100 0.242900 Cl\n",
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"volume": 326.9393108047362,
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"formula_full": "Cs2 Na1 Tb1 Cl6",
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{
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"created_at": "2022-09-04T14:39:06.389168Z",
"structure_string": "Gd4 Cr4 O12\n1.0\n5.378698 0.000000 0.000000\n0.000000 5.627631 0.000000\n0.000000 0.000000 7.724832\nGd Cr O\n4 4 12\ndirect\n0.016748 0.937811 0.750000 Gd\n0.516748 0.562189 0.250000 Gd\n0.483252 0.437811 0.750000 Gd\n0.983252 0.062189 0.250000 Gd\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.696519 0.300208 0.445637 O\n0.196519 0.199792 0.554363 O\n0.803481 0.800208 0.054363 O\n0.303481 0.699792 0.945637 O\n0.303481 0.699792 0.554363 O\n0.803481 0.800208 0.445637 O\n0.196519 0.199792 0.945637 O\n0.696519 0.300208 0.054363 O\n0.104763 0.464155 0.250000 O\n0.604763 0.035845 0.750000 O\n0.395237 0.964155 0.250000 O\n0.895237 0.535845 0.750000 O\n",
"nsites": 20,
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{
"id": "mp-1197790",
"created_at": "2022-09-04T14:39:09.428632Z",
"structure_string": "Ga8 H64 N16 O8 F40\n1.0\n9.344287 0.000000 0.000000\n0.000000 11.133112 0.000000\n0.000000 0.000000 11.284531\nGa H N O F\n8 64 16 8 40\ndirect\n0.719316 0.113392 0.938583 Ga\n0.219316 0.386608 0.061417 Ga\n0.280684 0.613392 0.561417 Ga\n0.780684 0.886608 0.438583 Ga\n0.280684 0.886608 0.061417 Ga\n0.780684 0.613392 0.938583 Ga\n0.719316 0.386608 0.438583 Ga\n0.219316 0.113392 0.561417 Ga\n0.496814 0.238757 0.803173 H\n0.996814 0.261243 0.196827 H\n0.503186 0.738757 0.696827 H\n0.003186 0.761243 0.303173 H\n0.503186 0.761243 0.196827 H\n0.003186 0.738757 0.803173 H\n0.496814 0.261243 0.303173 H\n0.996814 0.238757 0.696827 H\n0.551127 0.314084 0.678062 H\n0.051127 0.185916 0.321938 H\n0.448873 0.814084 0.821938 H\n0.948873 0.685916 0.178062 H\n0.448873 0.685916 0.321938 H\n0.948873 0.814084 0.678062 H\n0.551127 0.185916 0.178062 H\n0.051127 0.314084 0.821938 H\n0.369399 0.296103 0.708669 H\n0.869399 0.203897 0.291331 H\n0.630601 0.796103 0.791331 H\n0.130601 0.703897 0.208669 H\n0.630601 0.703897 0.291331 H\n0.130601 0.796103 0.708669 H\n0.369399 0.203897 0.208669 H\n0.869399 0.296103 0.791331 H\n0.388039 0.475991 0.781611 H\n0.888039 0.024009 0.218389 H\n0.611961 0.975991 0.718389 H\n0.111961 0.524009 0.281611 H\n0.611961 0.524009 0.218389 H\n0.111961 0.975991 0.781611 H\n0.388039 0.024009 0.281611 H\n0.888039 0.475991 0.718389 H\n0.571026 0.466223 0.801872 H\n0.071026 0.033777 0.198128 H\n0.428974 0.966223 0.698128 H\n0.928974 0.533777 0.301872 H\n0.428974 0.533777 0.198128 H\n0.928974 0.966223 0.801872 H\n0.571026 0.033777 0.301872 H\n0.071026 0.466223 0.698128 H\n0.453219 0.403163 0.905817 H\n0.953219 0.096837 0.094183 H\n0.546781 0.903163 0.594183 H\n0.046781 0.596837 0.405817 H\n0.546781 0.596837 0.094183 H\n0.046781 0.903163 0.905817 H\n0.453219 0.096837 0.405817 H\n0.953219 0.403163 0.594183 H\n0.748991 0.882686 0.968150 H\n0.248991 0.617314 0.031850 H\n0.251009 0.382686 0.531850 H\n0.751009 0.117314 0.468150 H\n0.251009 0.117314 0.031850 H\n0.751009 0.382686 0.968150 H\n0.748991 0.617314 0.468150 H\n0.248991 0.882686 0.531850 H\n0.629360 0.928849 0.060171 H\n0.129360 0.571151 0.939829 H\n0.370640 0.428849 0.439829 H\n0.870640 0.071151 0.560171 H\n0.370640 0.071151 0.939829 H\n0.870640 0.428849 0.060171 H\n0.629360 0.571151 0.560171 H\n0.129360 0.928849 0.439829 H\n0.471624 0.310501 0.746708 N\n0.971624 0.189499 0.253292 N\n0.528376 0.810501 0.753292 N\n0.028376 0.689499 0.246708 N\n0.528376 0.689499 0.253292 N\n0.028376 0.810501 0.746708 N\n0.471624 0.189499 0.246708 N\n0.971624 0.310501 0.753292 N\n0.471871 0.421864 0.813188 N\n0.971871 0.078136 0.186812 N\n0.528129 0.921864 0.686812 N\n0.028129 0.578136 0.313188 N\n0.528129 0.578136 0.186812 N\n0.028129 0.921864 0.813188 N\n0.471871 0.078136 0.313188 N\n0.971871 0.421864 0.686812 N\n0.719675 0.951931 0.018489 O\n0.219675 0.548069 0.981511 O\n0.280325 0.451931 0.481511 O\n0.780325 0.048069 0.518489 O\n0.280325 0.048069 0.981511 O\n0.780325 0.451931 0.018489 O\n0.719675 0.548069 0.518489 O\n0.219675 0.951931 0.481511 O\n0.725473 0.274025 0.869267 F\n0.225473 0.225975 0.130733 F\n0.274527 0.774025 0.630733 F\n0.774527 0.725975 0.369267 F\n0.274527 0.725975 0.130733 F\n0.774527 0.774025 0.869267 F\n0.725473 0.225975 0.369267 F\n0.225473 0.274025 0.630733 F\n0.522099 0.108300 0.885006 F\n0.022099 0.391700 0.114994 F\n0.477901 0.608300 0.614994 F\n0.977901 0.891700 0.385006 F\n0.477901 0.891700 0.114994 F\n0.977901 0.608300 0.885006 F\n0.522099 0.391700 0.385006 F\n0.022099 0.108300 0.614994 F\n0.766648 0.033311 0.791754 F\n0.266648 0.466689 0.208246 F\n0.233352 0.533311 0.708246 F\n0.733352 0.966689 0.291754 F\n0.233352 0.966689 0.208246 F\n0.733352 0.533311 0.791754 F\n0.766648 0.466689 0.291754 F\n0.266648 0.033311 0.708246 F\n0.920314 0.127187 0.967489 F\n0.420314 0.372813 0.032511 F\n0.079686 0.627187 0.532511 F\n0.579686 0.872813 0.467489 F\n0.079686 0.872813 0.032511 F\n0.579686 0.627187 0.967489 F\n0.920314 0.372813 0.467489 F\n0.420314 0.127187 0.532511 F\n0.674255 0.177706 0.089766 F\n0.174255 0.322294 0.910234 F\n0.325745 0.677706 0.410234 F\n0.825745 0.822294 0.589766 F\n0.325745 0.822294 0.910234 F\n0.825745 0.677706 0.089766 F\n0.674255 0.322294 0.589766 F\n0.174255 0.177706 0.410234 F\n",
"nsites": 136,
"nelements": 5,
"elements": [
"Ga",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Ga-H-N-O",
"density": 2.453210107064889,
"density_atomic": 0.11584909552058051,
"volume": 1173.9409737199,
"volume_molar": 5.198263079171102,
"formula_full": "Ga8 H64 N16 O8 F40",
"formula_reduced": "GaH8N2OF5",
"formula_anonymous": "ABC2D5E8",
"energy": -698.34629933,
"energy_per_atom": -5.134899259779411,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.59429933,
"band_gap": 5.805400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0020524,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:34.632000Z",
"spacegroup": 61
},
{
"id": "mp-1213935",
"created_at": "2022-09-04T14:39:09.767323Z",
"structure_string": "Cd2 Ni2 P8 O24\n1.0\n4.333652 6.062175 0.000000\n-4.333652 6.062175 0.000000\n0.000000 4.712122 8.906153\nCd Ni P O\n2 2 8 24\ndirect\n0.450132 0.549868 0.250000 Cd\n0.549868 0.450132 0.750000 Cd\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.767562 0.219387 0.475034 P\n0.232438 0.780613 0.524966 P\n0.780613 0.232438 0.024966 P\n0.219387 0.767562 0.975034 P\n0.812813 0.805156 0.196073 P\n0.187187 0.194844 0.803927 P\n0.194844 0.187187 0.303927 P\n0.805156 0.812813 0.696073 P\n0.593124 0.324401 0.418757 O\n0.406876 0.675599 0.581243 O\n0.675599 0.406876 0.081243 O\n0.324401 0.593124 0.918757 O\n0.309360 0.153534 0.155659 O\n0.690640 0.846466 0.844341 O\n0.846466 0.690640 0.344341 O\n0.153534 0.309360 0.655659 O\n0.627451 0.799311 0.169146 O\n0.372549 0.200689 0.830854 O\n0.200689 0.372549 0.330854 O\n0.799311 0.627451 0.669146 O\n0.302266 0.813051 0.073071 O\n0.697734 0.186949 0.926929 O\n0.186949 0.697734 0.426929 O\n0.813051 0.302266 0.573071 O\n0.811208 0.035220 0.162762 O\n0.188792 0.964780 0.837238 O\n0.964780 0.188792 0.337238 O\n0.035220 0.811208 0.662762 O\n0.738188 0.995873 0.562832 O\n0.261812 0.004127 0.437168 O\n0.004127 0.261812 0.937168 O\n0.995873 0.738188 0.062832 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Cd",
"Ni",
"P",
"O"
],
"chemical_system": "Cd-Ni-O-P",
"density": 3.4561970162970725,
"density_atomic": 0.07693072946107012,
"volume": 467.953446590122,
"volume_molar": 7.82800423470238,
"formula_full": "Cd2 Ni2 P8 O24",
"formula_reduced": "CdNi(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -262.3639927,
"energy_per_atom": -7.287888686111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.7939927,
"band_gap": 0.0429999999999999,
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"is_magnetic": true,
"total_magnetization": 4.0007186,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.715000Z",
"spacegroup": 15
},
{
"id": "mp-1383318",
"created_at": "2022-09-04T14:39:10.587840Z",
"structure_string": "Ca1 La2 Cr1 O6\n1.0\n4.881374 -2.934942 0.000000\n4.881374 2.934942 0.000000\n3.116730 0.000000 4.767356\nCa La Cr O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.759343 0.759343 0.759343 La\n0.240657 0.240657 0.240657 La\n0.000000 0.000000 0.000000 Cr\n0.785671 0.327174 0.133522 O\n0.133522 0.785671 0.327174 O\n0.327174 0.133522 0.785671 O\n0.214329 0.672826 0.866478 O\n0.672826 0.866478 0.214329 O\n0.866478 0.214329 0.672826 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"La",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-La-O",
"density": 5.6633750123469575,
"density_atomic": 0.07320669720778379,
"volume": 136.59952410661055,
"volume_molar": 8.22621561919022,
"formula_full": "Ca1 La2 Cr1 O6",
"formula_reduced": "CaLa2CrO6",
"formula_anonymous": "ABC2D6",
"energy": -83.43381047,
"energy_per_atom": -8.343381047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.31281047,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.0000234,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.862000Z",
"spacegroup": 148
}
]
}