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{
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{
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{
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{
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"structure_string": "Mg3 Sn3\n1.0\n1.667747 -2.888623 0.000000\n1.667747 2.888623 0.000000\n0.000000 0.000000 15.481375\nMg Sn\n3 3\ndirect\n0.000000 0.000000 0.165645 Mg\n0.333333 0.666667 0.324807 Mg\n0.000000 0.000000 0.841420 Mg\n0.333333 0.666667 0.001792 Sn\n0.000000 0.000000 0.489227 Sn\n0.333333 0.666667 0.677108 Sn\n",
"nsites": 6,
"nelements": 2,
"elements": [
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"Sn"
],
"chemical_system": "Mg-Sn",
"density": 4.776297650454522,
"density_atomic": 0.04022450340542527,
"volume": 149.16281102405733,
"volume_molar": 14.971324069069219,
"formula_full": "Mg3 Sn3",
"formula_reduced": "MgSn",
"formula_anonymous": "AB",
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"updated_at": "2021-11-28T01:36:12.971000Z",
"spacegroup": 156
},
{
"id": "mp-1194773",
"created_at": "2022-09-04T14:43:43.455374Z",
"structure_string": "Si12 S24\n1.0\n7.628446 0.000000 0.000000\n0.000000 7.445262 0.000000\n0.000000 3.109223 14.774887\nSi S\n12 24\ndirect\n0.869716 0.634736 0.000687 Si\n0.369716 0.365264 0.499313 Si\n0.130284 0.365264 0.999313 Si\n0.630284 0.634736 0.500687 Si\n0.629594 0.800571 0.165670 Si\n0.129594 0.199429 0.334330 Si\n0.370406 0.199429 0.834330 Si\n0.870406 0.800571 0.665670 Si\n0.361401 0.056956 0.164177 Si\n0.861401 0.943044 0.335823 Si\n0.638599 0.943044 0.835823 Si\n0.138599 0.056956 0.664177 Si\n0.885836 0.416224 0.927124 S\n0.385836 0.583776 0.572876 S\n0.114164 0.583776 0.072876 S\n0.614164 0.416224 0.427124 S\n0.868645 0.911714 0.921331 S\n0.368645 0.088286 0.578669 S\n0.131355 0.088286 0.078669 S\n0.631355 0.911714 0.421331 S\n0.637606 0.592382 0.084450 S\n0.137606 0.407618 0.415550 S\n0.362394 0.407618 0.915550 S\n0.862394 0.592382 0.584450 S\n0.858959 0.743269 0.250081 S\n0.358959 0.256731 0.249919 S\n0.141041 0.256731 0.749919 S\n0.641041 0.743269 0.750081 S\n0.610613 0.082481 0.096708 S\n0.110613 0.917519 0.403292 S\n0.389387 0.917519 0.903292 S\n0.889387 0.082481 0.596708 S\n0.380086 0.774856 0.233066 S\n0.880086 0.225144 0.266934 S\n0.619914 0.225144 0.766934 S\n0.119914 0.774856 0.733066 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"S"
],
"chemical_system": "S-Si",
"density": 2.1897475005528024,
"density_atomic": 0.04290049183188604,
"volume": 839.1512186170974,
"volume_molar": 14.037463215104703,
"formula_full": "Si12 S24",
"formula_reduced": "SiS2",
"formula_anonymous": "AB2",
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"band_gap": 2.8837,
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"total_magnetization": 0.0008266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.931000Z",
"spacegroup": 14
},
{
"id": "mp-950",
"created_at": "2022-09-04T14:43:48.313978Z",
"structure_string": "Na2 Zn26\n1.0\n0.000000 6.147655 6.147655\n6.147655 0.000000 6.147655\n6.147655 6.147655 0.000000\nNa Zn\n2 26\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.439325 0.199710 0.800290 Zn\n0.939325 0.699710 0.060675 Zn\n0.699710 0.939325 0.300290 Zn\n0.300290 0.699710 0.939325 Zn\n0.939325 0.060675 0.300290 Zn\n0.699710 0.060675 0.939325 Zn\n0.300290 0.939325 0.060675 Zn\n0.800290 0.439325 0.199710 Zn\n0.199710 0.800290 0.439325 Zn\n0.439325 0.560675 0.199710 Zn\n0.439325 0.800290 0.560675 Zn\n0.199710 0.560675 0.800290 Zn\n0.560675 0.439325 0.800290 Zn\n0.560675 0.199710 0.439325 Zn\n0.800290 0.199710 0.560675 Zn\n0.060675 0.939325 0.699710 Zn\n0.060675 0.300290 0.939325 Zn\n0.939325 0.300290 0.699710 Zn\n0.060675 0.699710 0.300290 Zn\n0.300290 0.060675 0.699710 Zn\n0.699710 0.300290 0.060675 Zn\n0.199710 0.439325 0.560675 Zn\n0.800290 0.560675 0.439325 Zn\n0.560675 0.800290 0.199710 Zn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Na",
"Zn"
],
"chemical_system": "Na-Zn",
"density": 6.241478256855177,
"density_atomic": 0.060255899447722215,
"volume": 464.68479031323216,
"volume_molar": 9.994275772490603,
"formula_full": "Na2 Zn26",
"formula_reduced": "NaZn13",
"formula_anonymous": "AB13",
"energy": -36.90183837,
"energy_per_atom": -1.3179227989285713,
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"updated_at": "2021-11-28T01:36:22.023000Z",
"spacegroup": 226
}
]
}