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{
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{
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{
"id": "mp-1200960",
"created_at": "2022-09-04T14:41:04.594305Z",
"structure_string": "K4 Na4 Sm8 Nb4 O26\n1.0\n2.862334 12.224039 0.000000\n-2.862334 12.224039 0.000000\n0.000000 5.046083 10.147441\nK Na Sm Nb O\n4 4 8 4 26\ndirect\n0.800945 0.697746 0.366651 K\n0.302254 0.199055 0.133349 K\n0.199055 0.302254 0.633349 K\n0.697746 0.800945 0.866651 K\n0.878343 0.803697 0.023208 Na\n0.196303 0.121657 0.476792 Na\n0.121657 0.196303 0.976792 Na\n0.803697 0.878343 0.523208 Na\n0.608862 0.516775 0.549844 Sm\n0.483225 0.391138 0.950156 Sm\n0.391138 0.483225 0.450156 Sm\n0.516775 0.608862 0.049844 Sm\n0.974564 0.900432 0.171947 Sm\n0.099568 0.025436 0.328053 Sm\n0.025436 0.099568 0.828053 Sm\n0.900432 0.974564 0.671947 Sm\n0.684560 0.617332 0.216974 Nb\n0.382668 0.315440 0.283026 Nb\n0.315440 0.382668 0.783026 Nb\n0.617332 0.684560 0.716974 Nb\n0.906221 0.357189 0.359975 O\n0.642811 0.093779 0.140025 O\n0.093779 0.642811 0.640025 O\n0.357189 0.906221 0.859975 O\n0.860410 0.408209 0.622896 O\n0.591791 0.139590 0.877104 O\n0.139590 0.591791 0.377104 O\n0.408209 0.860410 0.122896 O\n0.178225 0.561740 0.137812 O\n0.438260 0.821775 0.362188 O\n0.821775 0.438260 0.862188 O\n0.561740 0.178225 0.637812 O\n0.799109 0.672132 0.123435 O\n0.327868 0.200891 0.376565 O\n0.200891 0.327868 0.876565 O\n0.672132 0.799109 0.623435 O\n0.241759 0.758241 0.250000 O\n0.758241 0.241759 0.750000 O\n0.369804 0.832097 0.659159 O\n0.167903 0.630196 0.840841 O\n0.630196 0.167903 0.340841 O\n0.832097 0.369804 0.159159 O\n0.750581 0.247541 0.477126 O\n0.752459 0.249419 0.022874 O\n0.249419 0.752459 0.522874 O\n0.247541 0.750581 0.977126 O\n",
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"spacegroup": 15
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{
"id": "mp-605018",
"created_at": "2022-09-04T14:41:04.621816Z",
"structure_string": "Na4 Ag4 H64 C16 S16 N8 O40\n1.0\n11.252262 0.000000 0.000000\n0.000000 11.323609 0.000000\n0.000000 0.000000 14.221472\nNa Ag H C S N O\n4 4 64 16 16 8 40\ndirect\n0.276149 0.750000 0.000000 Na\n0.723851 0.250000 0.000000 Na\n0.776149 0.250000 0.500000 Na\n0.223851 0.750000 0.500000 Na\n0.750000 0.235396 0.750000 Ag\n0.750000 0.264604 0.250000 Ag\n0.250000 0.735396 0.750000 Ag\n0.250000 0.764604 0.250000 Ag\n0.792999 0.445634 0.636937 H\n0.949442 0.876954 0.701817 H\n0.342253 0.908489 0.623910 H\n0.792999 0.054366 0.363063 H\n0.925914 0.740621 0.112454 H\n0.425914 0.259379 0.612454 H\n0.663017 0.647123 0.669332 H\n0.707001 0.445634 0.863063 H\n0.663017 0.852877 0.330668 H\n0.036052 0.396037 0.576108 H\n0.292999 0.554366 0.136937 H\n0.371085 0.134538 0.545593 H\n0.550558 0.876954 0.798183 H\n0.207001 0.945634 0.636937 H\n0.207001 0.554366 0.363063 H\n0.827429 0.937116 0.634211 H\n0.842253 0.091511 0.123910 H\n0.836983 0.647123 0.830668 H\n0.672571 0.562884 0.134211 H\n0.157747 0.908489 0.876090 H\n0.925914 0.759379 0.887546 H\n0.657747 0.091511 0.376090 H\n0.707001 0.054366 0.136937 H\n0.425914 0.240621 0.387546 H\n0.463948 0.396037 0.923892 H\n0.163017 0.147123 0.830668 H\n0.463948 0.103963 0.076108 H\n0.128915 0.134538 0.954407 H\n0.371085 0.365462 0.454407 H\n0.157747 0.591511 0.123910 H\n0.842253 0.408489 0.876090 H\n0.172571 0.062884 0.365789 H\n0.163017 0.352877 0.169332 H\n0.836983 0.852877 0.169332 H\n0.963948 0.603963 0.423892 H\n0.536052 0.603963 0.076108 H\n0.336983 0.352877 0.330668 H\n0.342253 0.591511 0.376090 H\n0.449442 0.376954 0.798183 H\n0.292999 0.945634 0.863063 H\n0.550558 0.623046 0.201817 H\n0.050558 0.376954 0.701817 H\n0.963948 0.896037 0.576108 H\n0.574086 0.759379 0.612454 H\n0.036052 0.103963 0.423892 H\n0.871085 0.634538 0.954407 H\n0.327429 0.062884 0.134211 H\n0.050558 0.123046 0.298183 H\n0.536052 0.896037 0.923892 H\n0.074086 0.240621 0.112454 H\n0.449442 0.123046 0.201817 H\n0.827429 0.562884 0.365789 H\n0.574086 0.740621 0.387546 H\n0.128915 0.365462 0.045593 H\n0.336983 0.147123 0.669332 H\n0.327429 0.437116 0.865789 H\n0.628915 0.634538 0.545593 H\n0.949442 0.623046 0.298183 H\n0.074086 0.259379 0.887546 H\n0.672571 0.937116 0.865789 H\n0.657747 0.408489 0.623910 H\n0.871085 0.865462 0.045593 H\n0.628915 0.865462 0.454407 H\n0.172571 0.437116 0.634211 H\n0.097218 0.165286 0.885628 C\n0.924315 0.930857 0.641000 C\n0.575685 0.930857 0.859000 C\n0.424315 0.430857 0.859000 C\n0.902782 0.665286 0.885628 C\n0.902782 0.834714 0.114372 C\n0.597218 0.665286 0.614372 C\n0.597218 0.834714 0.385628 C\n0.402782 0.165286 0.614372 C\n0.575685 0.569143 0.141000 C\n0.924315 0.569143 0.359000 C\n0.075685 0.430857 0.641000 C\n0.424315 0.069143 0.141000 C\n0.097218 0.334714 0.114372 C\n0.075685 0.069143 0.359000 C\n0.402782 0.334714 0.385628 C\n0.466020 0.583904 0.641432 S\n0.980832 0.423627 0.341014 S\n0.533980 0.416096 0.358568 S\n0.966020 0.083904 0.858568 S\n0.533980 0.083904 0.641432 S\n0.033980 0.583904 0.858568 S\n0.966020 0.416096 0.141432 S\n0.519168 0.423627 0.158986 S\n0.519168 0.076373 0.841014 S\n0.480832 0.923627 0.158986 S\n0.466020 0.916096 0.358568 S\n0.480832 0.576373 0.841014 S\n0.019168 0.576373 0.658986 S\n0.980832 0.076373 0.658986 S\n0.019168 0.923627 0.341014 S\n0.033980 0.916096 0.141432 S\n0.077420 0.626931 0.755108 N\n0.922580 0.373069 0.244892 N\n0.577420 0.126931 0.744892 N\n0.422580 0.873069 0.255108 N\n0.577420 0.373069 0.255108 N\n0.422580 0.626931 0.744892 N\n0.922580 0.126931 0.755108 N\n0.077420 0.873069 0.244892 N\n0.260103 0.878280 0.623445 O\n0.063955 0.849545 0.417128 O\n0.239897 0.621720 0.123445 O\n0.436045 0.849545 0.082872 O\n0.260103 0.621720 0.376555 O\n0.889480 0.568036 0.666066 O\n0.760103 0.378280 0.876555 O\n0.626663 0.120343 0.576280 O\n0.873337 0.379657 0.076280 O\n0.502559 0.541984 0.360588 O\n0.110520 0.431964 0.333934 O\n0.497441 0.041984 0.360588 O\n0.373337 0.879657 0.423720 O\n0.563955 0.150455 0.917128 O\n0.110520 0.068036 0.666066 O\n0.610520 0.931964 0.166066 O\n0.936045 0.150455 0.582872 O\n0.889480 0.931964 0.333934 O\n0.126663 0.879657 0.076280 O\n0.873337 0.120343 0.923720 O\n0.739897 0.121720 0.376555 O\n0.502559 0.958016 0.639412 O\n0.436045 0.650455 0.917128 O\n0.002559 0.458016 0.860588 O\n0.997441 0.958016 0.860588 O\n0.760103 0.121720 0.123445 O\n0.389480 0.431964 0.166066 O\n0.239897 0.878280 0.876555 O\n0.497441 0.458016 0.639412 O\n0.373337 0.620343 0.576280 O\n0.063955 0.650455 0.582872 O\n0.389480 0.068036 0.833934 O\n0.936045 0.349545 0.417128 O\n0.997441 0.541984 0.139412 O\n0.739897 0.378280 0.623445 O\n0.626663 0.379657 0.423720 O\n0.610520 0.568036 0.833934 O\n0.563955 0.349545 0.082872 O\n0.002559 0.041984 0.139412 O\n0.126663 0.620343 0.923720 O\n",
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{
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"structure_string": "Sc4 Br8 O28\n1.0\n0.000000 0.000000 6.481728\n9.076714 0.000000 0.000000\n0.000000 11.893322 0.000000\nSc Br O\n4 8 28\ndirect\n0.000000 0.402648 0.599360 Sc\n0.000000 0.597352 0.400640 Sc\n0.500000 0.902648 0.900640 Sc\n0.500000 0.097352 0.099360 Sc\n0.500000 0.366236 0.761987 Br\n0.500000 0.633764 0.238013 Br\n0.000000 0.866236 0.738013 Br\n0.000000 0.133764 0.261987 Br\n0.500000 0.741863 0.630861 Br\n0.500000 0.258137 0.369139 Br\n0.000000 0.241863 0.869139 Br\n0.000000 0.758137 0.130861 Br\n0.000000 0.383683 0.437462 O\n0.000000 0.616317 0.562538 O\n0.500000 0.883683 0.062538 O\n0.500000 0.116317 0.937462 O\n0.000000 0.208260 0.723341 O\n0.000000 0.791740 0.276659 O\n0.500000 0.708260 0.776659 O\n0.500000 0.291740 0.223341 O\n0.671868 0.182857 0.556140 O\n0.671868 0.817143 0.443860 O\n0.828132 0.682857 0.943860 O\n0.828132 0.317143 0.056140 O\n0.328132 0.817143 0.443860 O\n0.328132 0.182857 0.556140 O\n0.171868 0.317143 0.056140 O\n0.171868 0.682857 0.943860 O\n0.707820 0.430855 0.689205 O\n0.707820 0.569145 0.310795 O\n0.792180 0.930855 0.810795 O\n0.792180 0.069145 0.189205 O\n0.292180 0.569145 0.310795 O\n0.292180 0.430855 0.689205 O\n0.207820 0.069145 0.189205 O\n0.207820 0.930855 0.810795 O\n0.500000 0.144937 0.611136 O\n0.500000 0.855063 0.388864 O\n0.000000 0.644937 0.888864 O\n0.000000 0.355063 0.111136 O\n",
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{
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{
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{
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"id": "mp-1264368",
"created_at": "2022-09-04T14:40:43.936044Z",
"structure_string": "Li8 Co4 Si16 O40\n1.0\n9.570348 0.000000 0.000000\n0.000000 14.534108 0.000000\n0.000000 0.000000 6.970477\nLi Co Si O\n8 4 16 40\ndirect\n0.085925 0.819330 0.660953 Li\n0.106293 0.511560 0.926536 Li\n0.393707 0.488440 0.426536 Li\n0.414075 0.180670 0.160953 Li\n0.585925 0.680670 0.339047 Li\n0.606293 0.988440 0.073464 Li\n0.893707 0.011560 0.573464 Li\n0.914075 0.319330 0.839047 Li\n0.187339 0.331867 0.985121 Co\n0.312661 0.668133 0.485121 Co\n0.687339 0.168133 0.014879 Co\n0.812661 0.831867 0.514879 Co\n0.048382 0.562838 0.478472 Si\n0.063487 0.893073 0.253583 Si\n0.092498 0.212179 0.292355 Si\n0.119780 0.157897 0.715723 Si\n0.380220 0.842103 0.215723 Si\n0.407502 0.787821 0.792355 Si\n0.436513 0.106927 0.753583 Si\n0.451618 0.437162 0.978472 Si\n0.548382 0.937162 0.521528 Si\n0.563487 0.606927 0.746417 Si\n0.592498 0.287821 0.707645 Si\n0.619780 0.342103 0.284277 Si\n0.880220 0.657897 0.784277 Si\n0.907502 0.712179 0.207645 Si\n0.936513 0.393073 0.246417 Si\n0.951618 0.062838 0.021528 Si\n0.000223 0.802077 0.143833 O\n0.990821 0.154631 0.145200 O\n0.008105 0.407390 0.037394 O\n0.998098 0.082872 0.793012 O\n0.044069 0.976668 0.098924 O\n0.113580 0.146767 0.481642 O\n0.089971 0.261308 0.787201 O\n0.215030 0.547861 0.467402 O\n0.230446 0.880122 0.292257 O\n0.237580 0.241527 0.189163 O\n0.262420 0.758473 0.689163 O\n0.269554 0.119878 0.792257 O\n0.284970 0.452139 0.967402 O\n0.410029 0.738692 0.287201 O\n0.386420 0.853233 0.981642 O\n0.455931 0.023332 0.598924 O\n0.501902 0.917128 0.293012 O\n0.491895 0.592610 0.537394 O\n0.509179 0.845369 0.645200 O\n0.499777 0.197923 0.643833 O\n0.500223 0.697923 0.856167 O\n0.490821 0.345369 0.854800 O\n0.508105 0.092610 0.962606 O\n0.498098 0.417128 0.206988 O\n0.544069 0.523332 0.901076 O\n0.613580 0.353233 0.518358 O\n0.589971 0.238692 0.212799 O\n0.715030 0.952139 0.532598 O\n0.730446 0.619878 0.707743 O\n0.737580 0.258473 0.810837 O\n0.762420 0.741527 0.310837 O\n0.769554 0.380122 0.207743 O\n0.784970 0.047861 0.032598 O\n0.910029 0.761308 0.712799 O\n0.886420 0.646767 0.018358 O\n0.955931 0.476669 0.401076 O\n0.001902 0.582872 0.706988 O\n0.991895 0.907390 0.462606 O\n0.009179 0.654631 0.354800 O\n0.999777 0.302077 0.356167 O\n",
"nsites": 68,
"nelements": 4,
"elements": [
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"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 2.3645029413163208,
"density_atomic": 0.07013427326083843,
"volume": 969.5687548810723,
"volume_molar": 8.5865875270467,
"formula_full": "Li8 Co4 Si16 O40",
"formula_reduced": "Li2Co(Si2O5)2",
"formula_anonymous": "AB2C4D10",
"energy": -522.7225206,
"energy_per_atom": -7.6870958911764715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -488.6905206,
"band_gap": 3.3704,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9997009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.259000Z",
"spacegroup": 19
},
{
"id": "mp-1518082",
"created_at": "2022-09-04T14:41:04.839998Z",
"structure_string": "K1 Pr1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.090135 -4.090135\n4.090135 -0.000000 -4.090135\n4.090135 -4.090135 0.000000\nK Pr Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Fe\n0.000000 -0.000000 0.000000 Bi\n0.743766 0.256234 0.256234 O\n0.256234 0.743766 0.743766 O\n0.743766 0.256234 0.743766 O\n0.256234 0.743766 0.256234 O\n0.743766 0.743766 0.256234 O\n0.256234 0.256234 0.743766 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Pr",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-K-O-Pr",
"density": 6.562436907361512,
"density_atomic": 0.07307302333951494,
"volume": 136.84940820824644,
"volume_molar": 8.241263991527594,
"formula_full": "K1 Pr1 Fe1 Bi1 O6",
"formula_reduced": "KPrFeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -67.84716792,
"energy_per_atom": -6.784716792,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -61.46916792,
"band_gap": 0.3772000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.311000Z",
"spacegroup": 216
}
]
}