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{
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{
"id": "mp-766163",
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{
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"structure_string": "Sr1 Er2 O4\n1.0\n3.231615 0.000000 0.000000\n0.000000 6.049805 0.000000\n0.000000 0.519096 7.812085\nSr Er O\n1 2 4\ndirect\n0.500000 0.337092 0.820544 Sr\n0.000000 0.478083 0.348827 Er\n0.000000 0.993448 0.156200 Er\n0.500000 0.239990 0.218233 O\n0.500000 0.739193 0.222085 O\n0.500000 0.453156 0.530963 O\n0.000000 0.085820 0.899750 O\n",
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"volume": 152.73126605505564,
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"formula_full": "Sr1 Er2 O4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:40.880000Z",
"spacegroup": 6
},
{
"id": "mp-7394",
"created_at": "2022-09-04T14:48:14.779796Z",
"structure_string": "Ba1 Ag2 Ge1 S4\n1.0\n-3.431127 3.431127 4.150884\n3.431127 -3.431127 4.150884\n3.431127 3.431127 -4.150884\nBa Ag Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Ba\n0.250000 0.750000 0.500000 Ag\n0.750000 0.250000 0.500000 Ag\n0.500000 0.500000 0.000000 Ge\n0.155527 0.155527 0.622121 S\n0.844473 0.466594 0.000000 S\n0.466594 0.844473 0.000000 S\n0.533406 0.533406 0.377879 S\n",
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"formula_full": "Ba1 Ag2 Ge1 S4",
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},
{
"id": "mp-759587",
"created_at": "2022-09-04T14:48:13.746956Z",
"structure_string": "Li2 Sb2 P8 O24\n1.0\n5.998386 3.924475 0.000000\n-5.998386 3.924475 0.000000\n0.000000 1.414191 10.143189\nLi Sb P O\n2 2 8 24\ndirect\n0.320808 0.679192 0.750000 Li\n0.679192 0.320808 0.250000 Li\n0.607248 0.392752 0.750000 Sb\n0.392752 0.607248 0.250000 Sb\n0.153157 0.780817 0.011067 P\n0.780817 0.153157 0.511067 P\n0.740222 0.787886 0.942160 P\n0.212114 0.259778 0.557840 P\n0.787886 0.740222 0.442160 P\n0.259778 0.212114 0.057840 P\n0.219183 0.846843 0.488933 P\n0.846843 0.219183 0.988933 P\n0.313584 0.807712 0.900919 O\n0.604260 0.083909 0.618145 O\n0.657401 0.683115 0.821838 O\n0.807712 0.313584 0.400919 O\n0.379811 0.307724 0.924843 O\n0.083909 0.604260 0.118145 O\n0.191083 0.031419 0.558210 O\n0.767772 0.016915 0.908589 O\n0.983085 0.232228 0.591411 O\n0.968581 0.808917 0.941790 O\n0.683115 0.657401 0.321838 O\n0.692276 0.620189 0.575157 O\n0.307724 0.379811 0.424843 O\n0.316885 0.342599 0.678162 O\n0.031419 0.191083 0.058210 O\n0.016915 0.767772 0.408589 O\n0.232228 0.983085 0.091411 O\n0.808917 0.968581 0.441790 O\n0.916091 0.395740 0.881855 O\n0.620189 0.692276 0.075157 O\n0.192288 0.686416 0.599081 O\n0.342599 0.316885 0.178162 O\n0.395740 0.916091 0.381855 O\n0.686416 0.192288 0.099081 O\n",
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],
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"formula_full": "Li2 Sb2 P8 O24",
"formula_reduced": "LiSb(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -262.66401192,
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"spacegroup": 15
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{
"id": "mp-1028265",
"created_at": "2022-09-04T14:48:13.776299Z",
"structure_string": "Li1 Mg14 Sn1\n1.0\n6.316982 0.000000 -0.000000\n-3.158491 5.470666 -0.000000\n0.000000 0.000000 10.498819\nLi Mg Sn\n1 14 1\ndirect\n0.166667 0.333333 0.625000 Li\n0.165860 0.832929 0.125000 Mg\n0.167546 0.833772 0.625000 Mg\n0.667071 0.334140 0.125000 Mg\n0.666228 0.332454 0.625000 Mg\n0.667071 0.832929 0.125000 Mg\n0.666228 0.833772 0.625000 Mg\n0.333217 0.166783 0.376561 Mg\n0.333217 0.166783 0.873439 Mg\n0.333217 0.666434 0.376561 Mg\n0.333217 0.666434 0.873439 Mg\n0.833566 0.166783 0.376561 Mg\n0.833566 0.166783 0.873439 Mg\n0.833333 0.666667 0.375869 Mg\n0.833333 0.666667 0.874131 Mg\n0.166667 0.333333 0.125000 Sn\n",
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"elements": [
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],
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"formula_full": "Li1 Mg14 Sn1",
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{
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"structure_string": "Yb4 Sb4 Pd4\n1.0\n4.665101 0.000000 0.000000\n0.000000 7.326566 0.000000\n0.000000 0.000000 7.960344\nYb Sb Pd\n4 4 4\ndirect\n0.250000 0.491968 0.205878 Yb\n0.750000 0.508032 0.794122 Yb\n0.250000 0.991968 0.294122 Yb\n0.750000 0.008032 0.705878 Yb\n0.250000 0.300519 0.591889 Sb\n0.750000 0.199481 0.091889 Sb\n0.250000 0.800519 0.908111 Sb\n0.750000 0.699481 0.408111 Sb\n0.750000 0.309741 0.419217 Pd\n0.250000 0.190259 0.919217 Pd\n0.750000 0.809741 0.080783 Pd\n0.250000 0.690259 0.580783 Pd\n",
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{
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"structure_string": "Dy4 In1 Ni2 Ge4\n1.0\n2.121011 7.759721 0.000000\n-2.121011 7.759721 0.000000\n0.000000 2.265570 6.685779\nDy In Ni Ge\n4 1 2 4\ndirect\n0.344311 0.344311 0.938013 Dy\n0.655689 0.655689 0.061987 Dy\n0.408172 0.408172 0.390988 Dy\n0.591828 0.591828 0.609012 Dy\n0.000000 0.000000 0.000000 In\n0.216636 0.216636 0.356078 Ni\n0.783364 0.783364 0.643922 Ni\n0.065410 0.065410 0.337733 Ge\n0.934590 0.934590 0.662267 Ge\n0.204161 0.204161 0.727357 Ge\n0.795839 0.795839 0.272643 Ge\n",
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{
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"structure_string": "Na4 Y4 Se8 O24\n1.0\n5.475900 0.000000 0.000000\n0.000000 8.707695 0.000000\n0.000000 0.000000 12.965123\nNa Y Se O\n4 4 8 24\ndirect\n0.792398 0.989987 0.617807 Na\n0.792398 0.510013 0.117807 Na\n0.292398 0.010013 0.382193 Na\n0.292398 0.489987 0.882193 Na\n0.242936 0.175072 0.086399 Y\n0.742936 0.824928 0.913601 Y\n0.742936 0.675072 0.413601 Y\n0.242936 0.324928 0.586399 Y\n0.748341 0.969831 0.202636 Se\n0.248341 0.469831 0.297364 Se\n0.795039 0.266502 0.420039 Se\n0.295039 0.733498 0.579961 Se\n0.748341 0.530169 0.702636 Se\n0.295039 0.766502 0.079961 Se\n0.248341 0.030169 0.797364 Se\n0.795039 0.233498 0.920039 Se\n0.996334 0.151588 0.486707 O\n0.057502 0.872265 0.798071 O\n0.197939 0.097302 0.674040 O\n0.380692 0.562759 0.516158 O\n0.018839 0.780222 0.525748 O\n0.496334 0.848412 0.513293 O\n0.538279 0.548988 0.284803 O\n0.057502 0.627735 0.298071 O\n0.018839 0.719778 0.025748 O\n0.697939 0.902698 0.325960 O\n0.038279 0.048988 0.215197 O\n0.518839 0.219778 0.474252 O\n0.697939 0.597302 0.825960 O\n0.197939 0.402698 0.174040 O\n0.996334 0.348412 0.986707 O\n0.380692 0.937241 0.016158 O\n0.557502 0.372265 0.701929 O\n0.880692 0.437241 0.483842 O\n0.496334 0.651588 0.013293 O\n0.038279 0.451012 0.715197 O\n0.557502 0.127735 0.201929 O\n0.538279 0.951012 0.784803 O\n0.518839 0.280222 0.974252 O\n0.880692 0.062759 0.983842 O\n",
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{
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"structure_string": "S4\n1.0\n5.852053 0.000000 0.000000\n0.000000 5.852053 0.000000\n0.000000 0.000000 2.988537\nS\n4\ndirect\n0.385579 0.385579 0.500000 S\n0.614421 0.614421 0.500000 S\n0.114421 0.885579 0.000000 S\n0.885579 0.114421 0.000000 S\n",
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{
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"structure_string": "Tb2 Fe2 Si2 C1\n1.0\n1.969328 5.296085 0.000000\n-1.969328 5.296085 0.000000\n0.000000 4.297659 5.224708\nTb Fe Si C\n2 2 2 1\ndirect\n0.059085 0.059085 0.205854 Tb\n0.940915 0.940915 0.794146 Tb\n0.299503 0.299503 0.594602 Fe\n0.700497 0.700497 0.405398 Fe\n0.336591 0.336591 0.219143 Si\n0.663409 0.663409 0.780857 Si\n0.500000 0.500000 0.500000 C\n",
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{
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"created_at": "2022-09-04T14:48:13.805884Z",
"structure_string": "Mg4 Si8\n1.0\n3.697401 0.000000 0.000000\n1.768916 5.029814 0.000000\n0.288636 0.474874 11.931850\nMg Si\n4 8\ndirect\n0.408921 0.069826 0.864419 Mg\n0.056611 0.706900 0.072556 Mg\n0.463200 0.786527 0.307057 Mg\n0.730649 0.447766 0.681942 Mg\n0.738881 0.303805 0.193809 Si\n0.107343 0.667187 0.826072 Si\n0.068696 0.829836 0.532039 Si\n0.759535 0.184618 0.389277 Si\n0.700092 0.460318 0.928095 Si\n0.328110 0.131571 0.096655 Si\n0.168289 0.381013 0.480137 Si\n0.470009 0.030405 0.628173 Si\n",
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"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -47.64538446,
"energy_per_atom": -3.9704487050000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.21338446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025609,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:04.934000Z",
"spacegroup": 1
},
{
"id": "mp-754572",
"created_at": "2022-09-04T14:48:13.812048Z",
"structure_string": "Ba2 Ca4 I12\n1.0\n7.694702 0.000000 0.000000\n0.000000 7.694702 0.000000\n0.000000 0.000000 14.695425\nBa Ca I\n2 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.331799 Ca\n0.000000 0.000000 0.668201 Ca\n0.500000 0.500000 0.168201 Ca\n0.500000 0.500000 0.831799 Ca\n0.205176 0.794824 0.179748 I\n0.205176 0.794824 0.820252 I\n0.182359 0.817641 0.500000 I\n0.317641 0.317641 0.000000 I\n0.294824 0.294824 0.320252 I\n0.294824 0.294824 0.679748 I\n0.705176 0.705176 0.320252 I\n0.705176 0.705176 0.679748 I\n0.682359 0.682359 0.000000 I\n0.817641 0.182359 0.500000 I\n0.794824 0.205176 0.179748 I\n0.794824 0.205176 0.820252 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 3.7364228330292395,
"density_atomic": 0.02068743964836353,
"volume": 870.0931727635942,
"volume_molar": 29.110130892763124,
"formula_full": "Ba2 Ca4 I12",
"formula_reduced": "BaCa2I6",
"formula_anonymous": "AB2C6",
"energy": -64.29164419,
"energy_per_atom": -3.5717580105555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.74364419,
"band_gap": 3.499,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0319123,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.930000Z",
"spacegroup": 136
}
]
}