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{
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{
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{
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{
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{
"id": "mp-1405450",
"created_at": "2022-09-04T14:44:05.595964Z",
"structure_string": "Ca5 Cr2 N6\n1.0\n5.008673 0.000000 0.000000\n0.000000 6.419184 0.000000\n0.000000 1.700247 6.676360\nCa Cr N\n5 2 6\ndirect\n0.000000 0.198929 0.570832 Ca\n0.500000 0.874736 0.907374 Ca\n0.500000 0.400139 0.835086 Ca\n0.000000 0.109090 0.108959 Ca\n0.500000 0.791950 0.402685 Ca\n0.500000 0.294970 0.297303 Cr\n0.000000 0.707551 0.710447 Cr\n0.500000 0.201345 0.557606 N\n0.000000 0.886173 0.862502 N\n0.500000 0.116935 0.134097 N\n0.000000 0.428894 0.799812 N\n0.000000 0.836149 0.461919 N\n0.500000 0.557572 0.181867 N\n",
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{
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"structure_string": "Li1 Tb1 Tl2\n1.0\n0.000000 3.686028 3.686028\n3.686028 0.000000 3.686028\n3.686028 3.686028 0.000000\nLi Tb Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Tl\n0.250000 0.250000 0.250000 Tl\n",
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{
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"structure_string": "K20 Ag8 As12 Se36\n1.0\n12.813689 0.000000 0.000000\n0.000000 12.849577 0.000000\n0.000000 0.000000 14.340800\nK Ag As Se\n20 8 12 36\ndirect\n0.079027 0.980705 0.172851 K\n0.920973 0.519295 0.672851 K\n0.250000 0.173081 0.491503 K\n0.750000 0.826919 0.508497 K\n0.076206 0.323039 0.996022 K\n0.923794 0.676961 0.003978 K\n0.750000 0.326919 0.991503 K\n0.076206 0.823039 0.503978 K\n0.920973 0.019295 0.827149 K\n0.576206 0.676961 0.003978 K\n0.250000 0.673081 0.008497 K\n0.579027 0.019295 0.827149 K\n0.423794 0.323039 0.996022 K\n0.579027 0.519295 0.672851 K\n0.923794 0.176961 0.496022 K\n0.420973 0.480705 0.327149 K\n0.079027 0.480705 0.327149 K\n0.420973 0.980705 0.172851 K\n0.576206 0.176961 0.496022 K\n0.423794 0.823039 0.503978 K\n0.411070 0.237246 0.712698 Ag\n0.911070 0.762754 0.287302 Ag\n0.911070 0.262754 0.212698 Ag\n0.588930 0.762754 0.287302 Ag\n0.411070 0.737246 0.787302 Ag\n0.588930 0.262754 0.212698 Ag\n0.088930 0.237246 0.712698 Ag\n0.088930 0.737246 0.787302 Ag\n0.250000 0.979552 0.907230 As\n0.750000 0.532164 0.218012 As\n0.250000 0.467836 0.781988 As\n0.750000 0.749095 0.796473 As\n0.250000 0.967836 0.718012 As\n0.750000 0.032164 0.281988 As\n0.750000 0.520448 0.407230 As\n0.250000 0.479552 0.592770 As\n0.750000 0.249095 0.703527 As\n0.750000 0.020448 0.092770 As\n0.250000 0.250905 0.203527 As\n0.250000 0.750905 0.296473 As\n0.250000 0.785603 0.677032 Se\n0.403921 0.038808 0.648431 Se\n0.096079 0.538808 0.851569 Se\n0.898824 0.124387 0.067952 Se\n0.403921 0.538808 0.851569 Se\n0.750000 0.075312 0.653982 Se\n0.901101 0.785025 0.704391 Se\n0.596079 0.961192 0.351569 Se\n0.598899 0.785025 0.704391 Se\n0.750000 0.856661 0.931347 Se\n0.250000 0.643339 0.431347 Se\n0.250000 0.424688 0.153982 Se\n0.401101 0.714975 0.204391 Se\n0.750000 0.356661 0.568653 Se\n0.250000 0.285603 0.822968 Se\n0.601176 0.124387 0.067952 Se\n0.250000 0.143339 0.068653 Se\n0.750000 0.575312 0.846018 Se\n0.398824 0.375613 0.567952 Se\n0.250000 0.924688 0.346018 Se\n0.101176 0.875613 0.932048 Se\n0.901101 0.285025 0.795609 Se\n0.096079 0.038808 0.648431 Se\n0.101176 0.375613 0.567952 Se\n0.601176 0.624387 0.432048 Se\n0.596079 0.461192 0.148431 Se\n0.098899 0.714975 0.204391 Se\n0.898824 0.624387 0.432048 Se\n0.398824 0.875613 0.932048 Se\n0.903921 0.461192 0.148431 Se\n0.098899 0.214975 0.295609 Se\n0.401101 0.214975 0.295609 Se\n0.750000 0.714397 0.177032 Se\n0.903921 0.961192 0.351569 Se\n0.750000 0.214397 0.322968 Se\n0.598899 0.285025 0.795609 Se\n",
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{
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"created_at": "2022-09-04T14:46:05.630508Z",
"structure_string": "Pb2 Au2 O4\n1.0\n1.826275 6.334260 0.000000\n-1.826275 6.334260 0.000000\n0.000000 1.047382 6.505909\nPb Au O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Pb\n0.000000 0.000000 0.500000 Pb\n0.749268 0.749268 0.213557 Au\n0.250732 0.250732 0.786443 Au\n0.413238 0.413238 0.731485 O\n0.087852 0.087852 0.826053 O\n0.586762 0.586762 0.268515 O\n0.912148 0.912148 0.173947 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Pb",
"Au",
"O"
],
"chemical_system": "Au-O-Pb",
"density": 9.623437573884733,
"density_atomic": 0.053148369681806924,
"volume": 150.52202067335395,
"volume_molar": 11.330809949682093,
"formula_full": "Pb2 Au2 O4",
"formula_reduced": "PbAuO2",
"formula_anonymous": "ABC2",
"energy": -41.42315665,
"energy_per_atom": -5.17789458125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.67515665,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.347000Z",
"spacegroup": 12
},
{
"id": "mp-676813",
"created_at": "2022-09-04T14:40:20.405421Z",
"structure_string": "Rb4 Ag16 I20\n1.0\n11.759130 0.000000 0.000000\n0.159817 11.801661 0.000000\n0.163210 0.385634 11.804612\nRb Ag I\n4 16 20\ndirect\n0.867621 0.810170 0.375883 Rb\n0.404368 0.619118 0.677255 Rb\n0.134192 0.405144 0.117893 Rb\n0.635401 0.110545 0.883735 Rb\n0.612813 0.727604 0.970717 Ag\n0.529320 0.692791 0.204463 Ag\n0.946661 0.634555 0.930142 Ag\n0.556820 0.421878 0.447372 Ag\n0.949960 0.440493 0.757099 Ag\n0.462675 0.325577 0.238480 Ag\n0.999047 0.215745 0.532313 Ag\n0.743863 0.277370 0.533390 Ag\n0.261878 0.209477 0.445611 Ag\n0.980022 0.167275 0.791826 Ag\n0.548260 0.076058 0.246725 Ag\n0.238721 0.994740 0.578053 Ag\n0.226626 0.981379 0.827820 Ag\n0.296589 0.000108 0.315977 Ag\n0.999175 0.874240 0.742861 Ag\n0.246322 0.963188 0.073494 Ag\n0.029071 0.958686 0.963151 I\n0.669554 0.903157 0.137053 I\n0.438285 0.880459 0.829082 I\n0.128394 0.793574 0.563901 I\n0.292350 0.784755 0.224982 I\n0.780720 0.735284 0.791612 I\n0.599607 0.657577 0.430337 I\n0.917630 0.610628 0.162146 I\n0.150350 0.542705 0.839598 I\n0.500106 0.523737 0.043519 I\n0.925831 0.444031 0.523993 I\n0.307467 0.434002 0.385578 I\n0.567333 0.347331 0.682742 I\n0.867590 0.307743 0.941759 I\n0.692804 0.270757 0.290802 I\n0.206988 0.201556 0.701079 I\n0.372766 0.170011 0.076787 I\n0.074964 0.118116 0.322011 I\n0.835229 0.054826 0.628956 I\n0.462128 0.048707 0.478902 I\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Rb",
"Ag",
"I"
],
"chemical_system": "Ag-I-Rb",
"density": 4.668625234556323,
"density_atomic": 0.02441686754046422,
"volume": 1638.211778546574,
"volume_molar": 24.663854812743537,
"formula_full": "Rb4 Ag16 I20",
"formula_reduced": "RbAg4I5",
"formula_anonymous": "AB4C5",
"energy": -106.64080483,
"energy_per_atom": -2.66602012075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.06080483,
"band_gap": 1.7041999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001693,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.109000Z",
"spacegroup": 1
}
]
}