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{
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{
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{
"id": "mp-1203083",
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"structure_string": "Tl6 Cr8 Ag2 O28\n1.0\n5.359838 5.328223 0.000000\n-5.359838 5.328223 0.000000\n0.000000 4.066081 13.189787\nTl Cr Ag O\n6 8 2 28\ndirect\n0.621872 0.247774 0.502305 Tl\n0.752226 0.378128 0.997695 Tl\n0.378128 0.752226 0.497695 Tl\n0.247774 0.621872 0.002305 Tl\n0.032121 0.967879 0.250000 Tl\n0.967879 0.032121 0.750000 Tl\n0.868430 0.726484 0.546971 Cr\n0.273516 0.131570 0.953029 Cr\n0.131570 0.273516 0.453029 Cr\n0.726484 0.868430 0.046971 Cr\n0.949247 0.467230 0.256352 Cr\n0.532770 0.050753 0.243648 Cr\n0.050753 0.532770 0.743648 Cr\n0.467230 0.949247 0.756352 Cr\n0.444598 0.555402 0.250000 Ag\n0.555402 0.444598 0.750000 Ag\n0.008263 0.699989 0.639596 O\n0.300011 0.991737 0.860404 O\n0.991737 0.300011 0.360404 O\n0.699989 0.008263 0.139596 O\n0.697879 0.570795 0.583817 O\n0.429205 0.302121 0.916183 O\n0.302121 0.429205 0.416183 O\n0.570795 0.697879 0.083817 O\n0.993590 0.708444 0.438707 O\n0.291556 0.006410 0.061293 O\n0.006410 0.291556 0.561293 O\n0.708444 0.993590 0.938707 O\n0.786742 0.926731 0.536484 O\n0.073269 0.213258 0.963516 O\n0.213258 0.073269 0.463516 O\n0.926731 0.786742 0.036484 O\n0.124388 0.614909 0.219705 O\n0.385091 0.875612 0.280295 O\n0.875612 0.385091 0.780295 O\n0.614909 0.124388 0.719705 O\n0.758810 0.564064 0.290401 O\n0.435936 0.241190 0.209599 O\n0.241190 0.435936 0.709599 O\n0.564064 0.758810 0.790401 O\n0.938835 0.366573 0.163479 O\n0.633427 0.061165 0.336521 O\n0.061165 0.633427 0.836521 O\n0.366573 0.938835 0.663479 O\n",
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{
"id": "mp-557592",
"created_at": "2022-09-04T14:41:55.325315Z",
"structure_string": "Cr2 Ag2 P4 S12\n1.0\n10.679795 0.000000 0.000000\n0.000000 5.969653 0.000000\n0.000000 1.853186 7.130705\nCr Ag P S\n2 2 4 12\ndirect\n0.917791 0.750000 0.000000 Cr\n0.082209 0.250000 0.000000 Cr\n0.561349 0.750000 0.000000 Ag\n0.438651 0.250000 0.000000 Ag\n0.244356 0.792661 0.844373 P\n0.755644 0.207339 0.155627 P\n0.755644 0.292661 0.844373 P\n0.244356 0.707339 0.155627 P\n0.074279 0.984114 0.795820 S\n0.769048 0.520820 0.218645 S\n0.230952 0.479180 0.781355 S\n0.393062 0.524060 0.263009 S\n0.925721 0.015886 0.204180 S\n0.230952 0.020820 0.218645 S\n0.606938 0.475940 0.736991 S\n0.925721 0.484114 0.795820 S\n0.074279 0.515886 0.204180 S\n0.393062 0.975940 0.736991 S\n0.606938 0.024060 0.263009 S\n0.769048 0.979180 0.781355 S\n",
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{
"id": "mp-1226281",
"created_at": "2022-09-04T14:48:01.104916Z",
"structure_string": "Cr1 Ag1 P2 Se6\n1.0\n5.526118 3.190627 0.000000\n-5.526118 3.190627 0.000000\n0.000000 2.054924 7.057522\nCr Ag P Se\n1 1 2 6\ndirect\n0.333657 0.666343 0.000000 Cr\n0.666857 0.333143 0.000000 Ag\n0.050499 0.051059 0.842717 P\n0.948941 0.949501 0.157283 P\n0.120616 0.434788 0.758445 Se\n0.391967 0.035043 0.758228 Se\n0.964957 0.608033 0.241772 Se\n0.565212 0.879384 0.241555 Se\n0.720597 0.763304 0.759104 Se\n0.236696 0.279403 0.240896 Se\n",
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:37:42.509000Z",
"spacegroup": 7
},
{
"id": "mp-1232653",
"created_at": "2022-09-04T14:39:45.264560Z",
"structure_string": "Cr4 Ag4 S8\n1.0\n-5.845138 0.002062 -1.702044\n0.002362 -6.961607 0.000443\n-2.946919 1.740991 6.333255\nCr Ag S\n4 4 8\ndirect\n0.000304 0.504834 0.999880 Cr\n0.500131 0.244857 0.999895 Cr\n0.500104 0.745006 0.999930 Cr\n0.000365 0.005028 0.999696 Cr\n0.423408 0.865802 0.461907 Ag\n0.923785 0.615442 0.462056 Ag\n0.423441 0.365873 0.462015 Ag\n0.923856 0.115383 0.462029 Ag\n0.364079 0.949357 0.814255 S\n0.863951 0.707646 0.814505 S\n0.364080 0.449337 0.814367 S\n0.863906 0.207630 0.814419 S\n0.634786 0.545706 0.196483 S\n0.134714 0.302607 0.196653 S\n0.634849 0.045712 0.196551 S\n0.134640 0.802579 0.196561 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S",
"density": 5.084333733305177,
"density_atomic": 0.05467741531523115,
"volume": 292.6253903509404,
"volume_molar": 11.01394556652068,
"formula_full": "Cr4 Ag4 S8",
"formula_reduced": "CrAgS2",
"formula_anonymous": "ABC2",
"energy": -94.68557802,
"energy_per_atom": -5.91784862625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.66157802,
"band_gap": 1.0377,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.468000Z",
"spacegroup": 9
},
{
"id": "mp-4182",
"created_at": "2022-09-04T14:42:53.469498Z",
"structure_string": "Cr2 Ag2 S4\n1.0\n2.938308 1.771264 0.859948\n-2.938310 1.771265 -0.859944\n-5.836523 0.000017 12.501413\nCr Ag S\n2 2 4\ndirect\n0.499408 0.500587 0.499472 Cr\n0.999406 0.000605 0.999469 Cr\n0.076261 0.923736 0.230222 Ag\n0.576262 0.423736 0.730228 Ag\n0.135067 0.864934 0.408845 S\n0.635063 0.364940 0.908845 S\n0.366665 0.633333 0.097859 S\n0.866668 0.133329 0.597860 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Ag",
"S"
],
"chemical_system": "Ag-Cr-S",
"density": 5.029493241696318,
"density_atomic": 0.05408765537950014,
"volume": 147.9080567251228,
"volume_molar": 11.134039214209427,
"formula_full": "Cr2 Ag2 S4",
"formula_reduced": "CrAgS2",
"formula_anonymous": "ABC2",
"energy": -47.3365861,
"energy_per_atom": -5.9170732625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.3245861,
"band_gap": 0.7286999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.456000Z",
"spacegroup": 160
}
]
}