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{
"id": "mp-1234884",
"created_at": "2022-09-04T14:48:22.372762Z",
"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.789346 4.680285 -2.882321\n5.391671 5.245409 -2.902089\n-0.279237 -4.965515 -2.905162\nMg Fe O F\n1 8 14 2\ndirect\n0.870083 0.363097 0.233519 Mg\n0.735232 0.222603 0.523955 Fe\n0.518754 0.989639 0.993035 Fe\n0.268096 0.202993 0.556815 Fe\n0.732643 0.780958 0.470592 Fe\n0.477545 0.546644 0.960525 Fe\n0.006409 0.952281 0.016831 Fe\n0.235421 0.750969 0.495696 Fe\n0.015210 0.510858 0.977545 Fe\n0.991975 0.160624 0.351844 O\n0.914407 0.272808 0.867772 O\n0.609634 0.231639 0.171062 O\n0.335827 0.009949 0.679660 O\n0.517331 0.330452 0.668301 O\n0.751938 0.585068 0.140891 O\n0.729775 0.911870 0.824714 O\n0.231847 0.434168 0.833933 O\n0.474958 0.679034 0.327545 O\n0.659493 0.970325 0.327704 O\n0.127912 0.503716 0.317694 O\n0.414928 0.745673 0.835168 O\n0.081870 0.762342 0.141313 O\n0.003845 0.831108 0.638271 O\n0.833347 0.495825 0.608674 F\n0.276334 0.070170 0.167892 F\n",
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"formula_full": "Mg1 Fe8 O14 F2",
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"energy": -183.10435604,
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"spacegroup": 1
},
{
"id": "mp-1074263",
"created_at": "2022-09-04T14:48:29.593368Z",
"structure_string": "Mg16 Si12\n1.0\n6.366518 0.000000 0.000000\n1.371726 6.949854 0.000000\n0.388602 0.417176 12.400527\nMg Si\n16 12\ndirect\n0.673513 0.063449 0.066838 Mg\n0.624998 0.581415 0.101759 Mg\n0.099319 0.179441 0.601115 Mg\n0.090197 0.446874 0.800473 Mg\n0.103713 0.057095 0.161656 Mg\n0.082874 0.644326 0.067158 Mg\n0.588935 0.139368 0.567223 Mg\n0.381912 0.744803 0.632111 Mg\n0.293078 0.108112 0.376322 Mg\n0.373213 0.692500 0.300913 Mg\n0.869137 0.125673 0.823068 Mg\n0.847670 0.786947 0.674517 Mg\n0.996708 0.486391 0.315322 Mg\n0.719918 0.198460 0.314706 Mg\n0.538196 0.509217 0.864261 Mg\n0.426311 0.062415 0.792872 Mg\n0.704442 0.834609 0.428997 Si\n0.267862 0.487586 0.486108 Si\n0.352230 0.874896 0.988480 Si\n0.913462 0.323901 0.997579 Si\n0.362273 0.338968 0.186219 Si\n0.782823 0.817887 0.232584 Si\n0.744584 0.428493 0.668268 Si\n0.165322 0.795107 0.834758 Si\n0.655252 0.493716 0.475792 Si\n0.067386 0.855764 0.478402 Si\n0.298545 0.265586 0.992750 Si\n0.757080 0.800164 0.905621 Si\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mg",
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],
"chemical_system": "Mg-Si",
"density": 2.1969070816671823,
"density_atomic": 0.05103172356150154,
"volume": 548.678313133113,
"volume_molar": 11.800778691596296,
"formula_full": "Mg16 Si12",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -87.77471621,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:39:45.580000Z",
"spacegroup": 1
},
{
"id": "mp-1517846",
"created_at": "2022-09-04T14:48:27.545197Z",
"structure_string": "Ba1 Eu1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.161732 -4.161732\n4.161732 0.000000 -4.161732\n4.161732 -4.161732 0.000000\nBa Eu Fe Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Bi\n0.742703 0.257297 0.257297 O\n0.257297 0.742703 0.742703 O\n0.742703 0.257297 0.742703 O\n0.257297 0.742703 0.257297 O\n0.742703 0.742703 0.257297 O\n0.257297 0.257297 0.742703 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Eu",
"Fe",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Eu-Fe-O",
"density": 7.4883388680526135,
"density_atomic": 0.06936616343744664,
"volume": 144.16250668119838,
"volume_molar": 8.681669075486171,
"formula_full": "Ba1 Eu1 Fe1 Bi1 O6",
"formula_reduced": "BaEuFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -76.40186107,
"energy_per_atom": -7.640186107,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:45.598000Z",
"spacegroup": 216
},
{
"id": "mp-642821",
"created_at": "2022-09-04T14:48:28.527501Z",
"structure_string": "K6 H10 Pt2\n1.0\n7.458556 0.000000 0.000000\n0.000000 7.458556 0.000000\n0.000000 0.000000 5.780245\nK H Pt\n6 10 2\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.185230 0.685230 0.500000 K\n0.814770 0.314770 0.500000 K\n0.685230 0.814770 0.500000 K\n0.314770 0.185230 0.500000 K\n0.500000 0.500000 0.500000 H\n0.000000 0.000000 0.500000 H\n0.613242 0.113242 0.799945 H\n0.386758 0.886758 0.799945 H\n0.113242 0.386758 0.799945 H\n0.886758 0.613242 0.799945 H\n0.386758 0.886758 0.200055 H\n0.613242 0.113242 0.200055 H\n0.886758 0.613242 0.200055 H\n0.113242 0.386758 0.200055 H\n0.500000 0.000000 0.000000 Pt\n0.000000 0.500000 0.000000 Pt\n",
"nsites": 18,
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"elements": [
"K",
"H",
"Pt"
],
"chemical_system": "H-K-Pt",
"density": 3.2783529527210495,
"density_atomic": 0.05597791891893983,
"volume": 321.5553623217993,
"volume_molar": 10.758064744637087,
"formula_full": "K6 H10 Pt2",
"formula_reduced": "K3H5Pt",
"formula_anonymous": "AB3C5",
"energy": -60.71368783,
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"total_magnetization": 0.0003773,
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"updated_at": "2021-11-28T01:39:45.603000Z",
"spacegroup": 127
},
{
"id": "mp-1205571",
"created_at": "2022-09-04T14:48:30.131333Z",
"structure_string": "Ba3 Pu1 O6\n1.0\n-4.597848 -4.597848 0.000000\n-4.597848 0.000000 -4.597848\n0.000000 -4.597848 -4.597848\nBa Pu O\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Pu\n0.775149 0.775149 0.224851 O\n0.224851 0.224851 0.775149 O\n0.775149 0.224851 0.775149 O\n0.224851 0.775149 0.224851 O\n0.224851 0.775149 0.775149 O\n0.775149 0.224851 0.224851 O\n",
"nsites": 10,
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"elements": [
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"Pu",
"O"
],
"chemical_system": "Ba-O-Pu",
"density": 6.423327428535911,
"density_atomic": 0.051440617677578925,
"volume": 194.39890987853812,
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"formula_full": "Ba3 Pu1 O6",
"formula_reduced": "Ba3PuO6",
"formula_anonymous": "AB3C6",
"energy": -80.14940303,
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"updated_at": "2021-11-28T01:39:45.637000Z",
"spacegroup": 225
},
{
"id": "mp-540794",
"created_at": "2022-09-04T14:48:22.400835Z",
"structure_string": "Ba6 Sr2 Nb4 O18\n1.0\n3.050213 -5.283125 0.000000\n3.050213 5.283125 0.000000\n0.000000 0.000000 16.110686\nBa Sr Nb O\n6 2 4 18\ndirect\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.750000 Ba\n0.333333 0.666667 0.872906 Ba\n0.666667 0.333333 0.372906 Ba\n0.666667 0.333333 0.127094 Ba\n0.333333 0.666667 0.627094 Ba\n0.000000 0.000000 0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.333333 0.666667 0.155825 Nb\n0.666667 0.333333 0.655825 Nb\n0.666667 0.333333 0.844175 Nb\n0.333333 0.666667 0.344175 Nb\n0.484091 0.968183 0.250000 O\n0.515909 0.484091 0.750000 O\n0.968183 0.484091 0.750000 O\n0.031817 0.515909 0.250000 O\n0.484091 0.515909 0.250000 O\n0.515909 0.031817 0.750000 O\n0.172353 0.344705 0.397676 O\n0.827647 0.172353 0.897676 O\n0.344705 0.172353 0.897676 O\n0.655295 0.827647 0.397676 O\n0.172353 0.827647 0.397676 O\n0.827647 0.655295 0.602324 O\n0.827647 0.172353 0.602324 O\n0.827647 0.655295 0.897676 O\n0.344705 0.172353 0.602324 O\n0.655295 0.827647 0.102324 O\n0.172353 0.344705 0.102324 O\n0.172353 0.827647 0.102324 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
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"Sr",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sr",
"density": 5.304963726455043,
"density_atomic": 0.05777715750016075,
"volume": 519.2363435310318,
"volume_molar": 10.423047828171965,
"formula_full": "Ba6 Sr2 Nb4 O18",
"formula_reduced": "Ba3SrNb2O9",
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"energy": -241.80061261000003,
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"updated_at": "2021-11-28T01:39:45.648000Z",
"spacegroup": 194
},
{
"id": "mp-1100361",
"created_at": "2022-09-04T14:48:29.069887Z",
"structure_string": "Ca16 Sn12 S40\n1.0\n6.802709 0.000000 0.000000\n0.000000 7.171714 0.000000\n0.000000 0.000000 33.028855\nCa Sn S\n16 12 40\ndirect\n0.973902 0.588750 0.570240 Ca\n0.473902 0.911250 0.429760 Ca\n0.026098 0.088750 0.929760 Ca\n0.526098 0.411250 0.070240 Ca\n0.026098 0.411250 0.429760 Ca\n0.526098 0.088750 0.570240 Ca\n0.973902 0.911250 0.070240 Ca\n0.473902 0.588750 0.929760 Ca\n0.511894 0.916838 0.704797 Ca\n0.011894 0.583162 0.295203 Ca\n0.488106 0.416838 0.795203 Ca\n0.988106 0.083162 0.204797 Ca\n0.488106 0.083162 0.295203 Ca\n0.988106 0.416838 0.704797 Ca\n0.511894 0.583162 0.204797 Ca\n0.011894 0.916838 0.795203 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 Sn\n0.500000 0.000000 0.000000 Sn\n0.000000 0.500000 0.000000 Sn\n0.996337 0.000362 0.645739 Sn\n0.496337 0.499638 0.354261 Sn\n0.003663 0.500362 0.854261 Sn\n0.503663 0.999638 0.145739 Sn\n0.003663 0.999638 0.354261 Sn\n0.503663 0.500362 0.645739 Sn\n0.996337 0.499638 0.145739 Sn\n0.496337 0.000362 0.854261 Sn\n0.130845 0.951429 0.572686 S\n0.630845 0.548571 0.427314 S\n0.869155 0.451429 0.927314 S\n0.369155 0.048571 0.072686 S\n0.869155 0.048571 0.427314 S\n0.369155 0.451429 0.572686 S\n0.130845 0.548571 0.072686 S\n0.630845 0.951429 0.927314 S\n0.892554 0.044136 0.718038 S\n0.392554 0.455864 0.281962 S\n0.107446 0.544136 0.781962 S\n0.607446 0.955864 0.218038 S\n0.107446 0.955864 0.281962 S\n0.607446 0.544136 0.718038 S\n0.892554 0.455864 0.218038 S\n0.392554 0.044136 0.781962 S\n0.816292 0.314638 0.624638 S\n0.316292 0.185362 0.375362 S\n0.183708 0.814638 0.875362 S\n0.683708 0.685362 0.124638 S\n0.183708 0.685362 0.375362 S\n0.683708 0.814638 0.624638 S\n0.816292 0.185362 0.124638 S\n0.316292 0.314638 0.875362 S\n0.191278 0.701945 0.663856 S\n0.691278 0.798055 0.336144 S\n0.808722 0.201945 0.836144 S\n0.308722 0.298055 0.163856 S\n0.808722 0.298055 0.336144 S\n0.308722 0.201945 0.663856 S\n0.191278 0.798055 0.163856 S\n0.691278 0.701945 0.836144 S\n0.316278 0.189187 0.483029 S\n0.816278 0.310813 0.516971 S\n0.683722 0.689187 0.016971 S\n0.183722 0.810813 0.983029 S\n0.683722 0.810813 0.516971 S\n0.183722 0.689187 0.483029 S\n0.316278 0.310813 0.983029 S\n0.816278 0.189187 0.016971 S\n",
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"volume": 1611.3815026071923,
"volume_molar": 14.27053856876591,
"formula_full": "Ca16 Sn12 S40",
"formula_reduced": "Ca4Sn3S10",
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"updated_at": "2021-11-28T01:39:45.665000Z",
"spacegroup": 61
},
{
"id": "mp-1518755",
"created_at": "2022-09-04T14:48:24.576454Z",
"structure_string": "Ca1 Sm1 V4 O12\n1.0\n3.759502 -3.763195 0.000000\n3.759502 3.763195 0.000000\n0.000000 0.000000 7.519233\nCa Sm V O\n1 1 4 12\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Sm\n0.000000 0.500000 0.252324 V\n0.000000 0.500000 0.747676 V\n0.500000 0.000000 0.252324 V\n0.500000 0.000000 0.747676 V\n0.229693 0.229693 0.244922 O\n0.229693 0.229693 0.755078 O\n0.770307 0.770307 0.244922 O\n0.770307 0.770307 0.755078 O\n0.733740 0.266260 0.751539 O\n0.733740 0.266260 0.248461 O\n0.266260 0.733740 0.751539 O\n0.266260 0.733740 0.248461 O\n0.000000 0.500000 -0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 18,
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"formula_full": "Ca1 Sm1 V4 O12",
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"spacegroup": 65
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{
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