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{
"id": "mp-1228451",
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{
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"structure_string": "Fe2 Cu3 C12 N12\n1.0\n-5.289880 -5.289880 0.000000\n0.000000 0.000000 -10.585862\n5.289880 -5.289880 0.000000\nFe Cu C N\n2 3 12 12\ndirect\n0.000000 0.997314 0.000000 Fe\n0.500000 0.502686 0.500000 Fe\n0.000000 0.500991 0.000000 Cu\n0.500000 0.999009 0.500000 Cu\n0.500000 0.250000 0.000000 Cu\n0.193812 0.499637 0.808033 C\n0.691967 0.000363 0.306188 C\n0.000000 0.306661 0.000000 C\n0.500000 0.806927 0.500000 C\n0.193812 0.499637 0.191967 C\n0.691967 0.000363 0.693812 C\n0.000000 0.693073 0.000000 C\n0.500000 0.193339 0.500000 C\n0.806188 0.499637 0.808033 C\n0.308033 0.000363 0.306188 C\n0.806188 0.499637 0.191967 C\n0.308033 0.000363 0.693812 C\n0.305449 0.497621 0.698295 N\n0.801705 0.002379 0.194551 N\n0.000000 0.195898 0.000000 N\n0.500000 0.696421 0.500000 N\n0.305449 0.497621 0.301705 N\n0.801705 0.002379 0.805449 N\n0.000000 0.803579 0.000000 N\n0.500000 0.304102 0.500000 N\n0.694551 0.497621 0.698295 N\n0.198295 0.002379 0.194551 N\n0.694551 0.497621 0.301705 N\n0.198295 0.002379 0.805449 N\n",
"nsites": 29,
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],
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"density_atomic": 0.048949711174359346,
"volume": 592.4447622724824,
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"formula_full": "Fe2 Cu3 C12 N12",
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"updated_at": "2021-11-28T01:37:39.445000Z",
"spacegroup": 115
},
{
"id": "mp-1396966",
"created_at": "2022-09-04T14:46:53.282437Z",
"structure_string": "Ca1 La2 Bi1 O6\n1.0\n5.442686 -3.072051 0.000000\n5.442686 3.072051 0.000000\n3.708709 0.000000 5.030488\nCa La Bi O\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Ca\n0.782206 0.782206 0.782206 La\n0.217794 0.217794 0.217794 La\n0.000000 0.000000 0.000000 Bi\n0.793846 0.365318 0.121951 O\n0.121951 0.793846 0.365318 O\n0.365318 0.121951 0.793846 O\n0.206154 0.634682 0.878049 O\n0.634682 0.878049 0.206154 O\n0.878049 0.206154 0.634682 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Bi-Ca-La-O",
"density": 6.148394525234375,
"density_atomic": 0.05944539073825178,
"volume": 168.2216211519529,
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"formula_full": "Ca1 La2 Bi1 O6",
"formula_reduced": "CaLa2BiO6",
"formula_anonymous": "ABC2D6",
"energy": -75.37111008,
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},
{
"id": "mp-1180173",
"created_at": "2022-09-04T14:46:53.296071Z",
"structure_string": "Na2 Ag2 S2 O10\n1.0\n5.456133 0.000000 0.000000\n-0.199899 -6.003730 0.000000\n-2.355780 0.052436 -8.324104\nNa Ag S O\n2 2 2 10\ndirect\n0.445132 0.269704 0.712345 Na\n0.554868 0.730296 0.287655 Na\n0.803523 0.751149 0.968482 Ag\n0.196477 0.248851 0.031518 Ag\n0.664126 0.244412 0.120547 S\n0.335874 0.755588 0.879453 S\n0.774572 0.432973 0.234010 O\n0.225428 0.567027 0.765990 O\n0.754701 0.025114 0.195165 O\n0.245299 0.974886 0.804835 O\n0.769290 0.271911 0.970955 O\n0.230710 0.728089 0.029045 O\n0.728622 0.899376 0.572115 O\n0.271378 0.100624 0.427885 O\n0.685155 0.732159 0.650848 O\n0.314845 0.267841 0.349152 O\n",
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],
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"density": 2.958684877404741,
"density_atomic": 0.058678146074799584,
"volume": 272.6739181501083,
"volume_molar": 10.263004479254194,
"formula_full": "Na2 Ag2 S2 O10",
"formula_reduced": "NaAgSO5",
"formula_anonymous": "ABCD5",
"energy": -81.20829837,
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"updated_at": "2021-11-28T01:37:40.322000Z",
"spacegroup": 2
},
{
"id": "mp-1177941",
"created_at": "2022-09-04T14:46:53.290381Z",
"structure_string": "Li2 Mn1 Co1 O4\n1.0\n-2.094577 2.094577 4.229506\n2.094577 -2.094577 4.229506\n2.094577 2.094577 -4.229506\nLi Mn Co O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Co\n0.520315 0.020315 0.500000 O\n0.228052 0.228052 0.000000 O\n0.979685 0.479685 0.500000 O\n0.771948 0.771948 0.000000 O\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.2898694432236875,
"density_atomic": 0.10778236022556614,
"volume": 74.22364831552824,
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"formula_full": "Li2 Mn1 Co1 O4",
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"formula_anonymous": "ABC2D4",
"energy": -54.735182380000005,
"energy_per_atom": -6.841897797500001,
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"updated_at": "2021-11-28T01:37:40.062000Z",
"spacegroup": 119
},
{
"id": "mp-1175641",
"created_at": "2022-09-04T14:46:53.291992Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n3.026977 0.000000 0.000000\n1.189862 9.704603 0.000000\n0.347830 0.438602 9.982379\nLi Mn Co O\n9 2 5 16\ndirect\n0.618391 0.252156 0.436052 Li\n0.876040 0.746202 0.311731 Li\n0.120990 0.253998 0.188364 Li\n0.379424 0.742852 0.064100 Li\n0.620576 0.257148 0.935900 Li\n0.879010 0.746002 0.811636 Li\n0.123960 0.253798 0.688269 Li\n0.381609 0.747844 0.563948 Li\n0.000000 0.500000 0.000000 Li\n0.760763 0.000421 0.627046 Mn\n0.239237 0.999579 0.372954 Mn\n0.000000 0.500000 0.500000 Co\n0.499693 0.500799 0.241597 Co\n0.741996 0.998939 0.122536 Co\n0.258004 0.001061 0.877464 Co\n0.500307 0.499201 0.758403 Co\n0.157905 0.118516 0.527902 O\n0.451055 0.608976 0.399060 O\n0.647944 0.116146 0.276324 O\n0.914187 0.614080 0.164619 O\n0.195930 0.117119 0.028541 O\n0.441165 0.614835 0.887786 O\n0.712048 0.115291 0.782470 O\n0.907823 0.613415 0.652161 O\n0.092177 0.386585 0.347839 O\n0.287952 0.884709 0.217530 O\n0.558835 0.385165 0.112214 O\n0.804070 0.882881 0.971459 O\n0.085813 0.385920 0.835381 O\n0.352056 0.883854 0.723676 O\n0.548945 0.391024 0.600940 O\n0.842095 0.881484 0.472098 O\n",
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"elements": [
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],
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"density": 4.094183703258284,
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"volume": 293.23847312617613,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -206.36523685,
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"spacegroup": 2
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{
"id": "mp-1211099",
"created_at": "2022-09-04T14:46:53.293977Z",
"structure_string": "Mo4 Pb4 O8\n1.0\n-3.371353 3.371353 6.022538\n3.371353 -3.371353 6.022538\n3.371353 3.371353 -6.022538\nMo Pb O\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Mo\n0.875000 0.125000 0.750000 Mo\n0.875000 0.125000 0.250000 Mo\n0.875000 0.625000 0.750000 Mo\n0.875000 0.625000 0.250000 Pb\n0.375000 0.625000 0.750000 Pb\n0.375000 0.625000 0.250000 Pb\n0.375000 0.125000 0.750000 Pb\n0.158046 0.365958 0.207912 O\n0.158046 0.950134 0.792088 O\n0.115958 0.408046 0.707912 O\n0.591954 0.884042 0.292088 O\n0.700134 0.408046 0.292088 O\n0.591954 0.299866 0.707912 O\n0.634042 0.841954 0.792088 O\n0.049866 0.841954 0.207912 O\n",
"nsites": 16,
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],
"chemical_system": "Mo-O-Pb",
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"volume": 273.80917474437047,
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"formula_full": "Mo4 Pb4 O8",
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"energy": -113.9519761,
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{
"id": "mp-1174018",
"created_at": "2022-09-04T14:46:53.329497Z",
"structure_string": "Li8 Mn2 Co6 O16\n1.0\n3.035316 0.127627 0.045486\n-0.554050 5.986405 0.076192\n-0.076656 0.062132 16.151344\nLi Mn Co O\n8 2 6 16\ndirect\n0.503073 0.250004 0.125495 Li\n0.496857 0.250031 0.624548 Li\n0.499979 0.750214 0.375026 Li\n0.499907 0.749739 0.875024 Li\n0.993076 0.500681 0.001008 Li\n0.998620 0.500318 0.501846 Li\n0.001205 0.999717 0.248278 Li\n0.006946 0.999181 0.748890 Li\n0.500302 0.249781 0.874948 Mn\n0.499767 0.250163 0.375009 Mn\n0.489292 0.746341 0.125068 Co\n0.510550 0.753566 0.624956 Co\n0.011718 0.997216 0.001564 Co\n0.019655 0.999080 0.500598 Co\n0.980270 0.501081 0.249391 Co\n0.988261 0.502783 0.748410 Co\n0.473758 0.237142 0.496083 O\n0.518836 0.237448 0.994667 O\n0.525903 0.263056 0.253987 O\n0.481816 0.262280 0.755215 O\n0.001182 0.989566 0.120337 O\n0.024780 0.987810 0.618633 O\n0.975030 0.512148 0.131345 O\n0.998807 0.510640 0.629683 O\n0.960091 0.493341 0.368376 O\n0.974827 0.491118 0.868208 O\n0.039452 0.007016 0.381671 O\n0.026181 0.008385 0.881710 O\n0.444393 0.737265 0.244684 O\n0.506521 0.743907 0.744291 O\n0.493477 0.756241 0.005727 O\n0.555469 0.762743 0.505326 O\n",
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"density": 4.367929286557786,
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"volume": 294.6263925924233,
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"formula_full": "Li8 Mn2 Co6 O16",
"formula_reduced": "Li4MnCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -211.91686467,
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{
"id": "mp-774336",
"created_at": "2022-09-04T14:46:53.334396Z",
"structure_string": "Li12 Bi4 S12\n1.0\n8.139213 0.000000 0.000000\n0.000000 8.139213 0.000000\n0.000000 0.000000 8.139213\nLi Bi S\n12 4 12\ndirect\n0.030755 0.969245 0.469245 Li\n0.179281 0.679281 0.820719 Li\n0.204077 0.295923 0.704077 Li\n0.295923 0.704077 0.204077 Li\n0.320719 0.320719 0.320719 Li\n0.469245 0.030755 0.969245 Li\n0.530755 0.530755 0.530755 Li\n0.679281 0.820719 0.179281 Li\n0.704077 0.204077 0.295923 Li\n0.795923 0.795923 0.795923 Li\n0.820719 0.179281 0.679281 Li\n0.969245 0.469245 0.030755 Li\n0.075515 0.075515 0.075515 Bi\n0.424485 0.924485 0.575515 Bi\n0.575515 0.424485 0.924485 Bi\n0.924485 0.575515 0.424485 Bi\n0.994152 0.748608 0.122996 S\n0.122996 0.994152 0.748608 S\n0.251392 0.622996 0.505848 S\n0.248608 0.377004 0.005848 S\n0.377004 0.005848 0.248608 S\n0.505848 0.251392 0.622996 S\n0.494152 0.751392 0.877004 S\n0.622996 0.505848 0.251392 S\n0.751392 0.877004 0.494152 S\n0.748608 0.122996 0.994152 S\n0.877004 0.494152 0.751392 S\n0.005848 0.248608 0.377004 S\n",
"nsites": 28,
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"elements": [
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"volume": 539.1967202089035,
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"formula_full": "Li12 Bi4 S12",
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{
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