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{
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{
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{
"id": "mp-1520449",
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"structure_string": "Sr1 Ca1 Tb1 Bi1 O6\n1.0\n-0.000000 -4.292976 -4.292976\n4.292976 -0.000000 -4.292976\n4.292976 -4.292976 0.000000\nSr Ca Tb Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Bi\n0.756058 0.243942 0.243942 O\n0.243942 0.756058 0.756058 O\n0.756058 0.243942 0.756058 O\n0.243942 0.756058 0.243942 O\n0.756058 0.756058 0.243942 O\n0.243942 0.243942 0.756058 O\n",
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"elements": [
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"density": 6.208290003072515,
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"formula_full": "Sr1 Ca1 Tb1 Bi1 O6",
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"updated_at": "2021-11-28T01:36:04.512000Z",
"spacegroup": 216
},
{
"id": "mp-1519408",
"created_at": "2022-09-04T14:41:12.854554Z",
"structure_string": "Sr1 Ca1 Tb1 Co1 O6\n1.0\n0.000000 -4.031356 -4.031356\n4.031356 -0.000000 -4.031356\n4.031356 -4.031356 0.000000\nSr Ca Tb Co O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 0.000000 Co\n0.770829 0.229171 0.229171 O\n0.229171 0.770829 0.770829 O\n0.770829 0.229171 0.770829 O\n0.229171 0.770829 0.229171 O\n0.770829 0.770829 0.229171 O\n0.229171 0.229171 0.770829 O\n",
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"formula_full": "Sr1 Ca1 Tb1 Co1 O6",
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"updated_at": "2021-11-28T01:35:25.482000Z",
"spacegroup": 216
},
{
"id": "mp-1517127",
"created_at": "2022-09-04T14:45:56.317336Z",
"structure_string": "Sr1 Ca1 Tb1 Fe1 O6\n1.0\n0.000000 -4.054677 -4.054677\n4.054677 0.000000 -4.054677\n4.054677 -4.054677 0.000000\nSr Ca Tb Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 -0.000000 0.000000 Fe\n0.769395 0.230605 0.230605 O\n0.230605 0.769395 0.769395 O\n0.769395 0.230605 0.769395 O\n0.230605 0.769395 0.230605 O\n0.769395 0.769395 0.230605 O\n0.230605 0.230605 0.769395 O\n",
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"formula_full": "Sr1 Ca1 Tb1 Fe1 O6",
"formula_reduced": "SrCaTbFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.76399589,
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"updated_at": "2021-11-28T01:37:10.069000Z",
"spacegroup": 216
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{
"id": "mp-1518246",
"created_at": "2022-09-04T14:44:01.510208Z",
"structure_string": "Sr1 Ca1 Tb1 Ge1 O6\n1.0\n-0.000000 -4.099670 -4.099670\n4.099670 0.000000 -4.099670\n4.099670 -4.099670 -0.000000\nSr Ca Tb Ge O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 0.000000 0.000000 Ge\n0.769057 0.230943 0.230943 O\n0.230943 0.769057 0.769057 O\n0.769057 0.230943 0.769057 O\n0.230943 0.769057 0.230943 O\n0.769057 0.769057 0.230943 O\n0.230943 0.230943 0.769057 O\n",
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"elements": [
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"formula_full": "Sr1 Ca1 Tb1 Ge1 O6",
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"updated_at": "2021-11-28T01:36:32.670000Z",
"spacegroup": 216
},
{
"id": "mp-1522128",
"created_at": "2022-09-04T14:39:46.585234Z",
"structure_string": "Sr1 Ca1 Tb1 Nb1 O6\n1.0\n0.000000 -4.217702 -4.217702\n4.217702 -0.000000 -4.217702\n4.217702 -4.217702 0.000000\nSr Ca Tb Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 -0.000000 Nb\n0.762499 0.237501 0.237501 O\n0.237501 0.762499 0.762499 O\n0.762499 0.237501 0.762499 O\n0.237501 0.762499 0.237501 O\n0.762499 0.762499 0.237501 O\n0.237501 0.237501 0.762499 O\n",
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"elements": [
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],
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"density": 5.262181377190279,
"density_atomic": 0.06664112646983619,
"volume": 150.05748746648672,
"volume_molar": 9.03667311615119,
"formula_full": "Sr1 Ca1 Tb1 Nb1 O6",
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"updated_at": "2021-11-28T01:34:27.445000Z",
"spacegroup": 216
},
{
"id": "mp-1518602",
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"structure_string": "Sr1 Ca1 Tb1 Ni1 O6\n1.0\n-0.000000 -4.033036 -4.033036\n4.033036 0.000000 -4.033036\n4.033036 -4.033036 -0.000000\nSr Ca Tb Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Tb\n-0.000000 -0.000000 -0.000000 Ni\n0.770767 0.229233 0.229233 O\n0.229233 0.770767 0.770767 O\n0.770767 0.229233 0.770767 O\n0.229233 0.770767 0.229233 O\n0.770767 0.770767 0.229233 O\n0.229233 0.229233 0.770767 O\n",
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{
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"structure_string": "Sr1 Ca1 Tb1 Sb1 O6\n1.0\n0.000000 -4.189120 -4.189120\n4.189120 -0.000000 -4.189120\n4.189120 -4.189120 0.000000\nSr Ca Tb Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Sb\n0.763045 0.236955 0.236955 O\n0.236955 0.763045 0.763045 O\n0.763045 0.236955 0.763045 O\n0.236955 0.763045 0.236955 O\n0.763045 0.763045 0.236955 O\n0.236955 0.236955 0.763045 O\n",
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"formula_full": "Sr1 Ca1 Tb1 Sb1 O6",
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"spacegroup": 216
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{
"id": "mp-1522242",
"created_at": "2022-09-04T14:39:10.200616Z",
"structure_string": "Sr1 Ca1 Tb1 Ti1 O6\n1.0\n0.000000 -4.157142 -4.157142\n4.157142 -0.000000 -4.157142\n4.157142 -4.157142 0.000000\nSr Ca Tb Ti O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 -0.000000 Tb\n0.500000 0.500000 0.500000 Ti\n0.734507 0.265493 0.265493 O\n0.265493 0.734507 0.734507 O\n0.734507 0.265493 0.734507 O\n0.265493 0.734507 0.265493 O\n0.734507 0.734507 0.265493 O\n0.265493 0.265493 0.734507 O\n",
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"volume": 143.68603940188424,
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"formula_full": "Sr1 Ca1 Tb1 Ti1 O6",
"formula_reduced": "SrCaTbTiO6",
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"updated_at": "2021-11-28T01:34:39.732000Z",
"spacegroup": 216
},
{
"id": "mp-1517712",
"created_at": "2022-09-04T14:42:46.292327Z",
"structure_string": "Sr1 Ca1 Tb1 V1 O6\n1.0\n0.000000 -4.102979 -4.102979\n4.102979 -0.000000 -4.102979\n4.102979 -4.102979 0.000000\nSr Ca Tb V O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 V\n0.730716 0.269284 0.269284 O\n0.269284 0.730716 0.730716 O\n0.730716 0.269284 0.730716 O\n0.269284 0.730716 0.269284 O\n0.730716 0.730716 0.269284 O\n0.269284 0.269284 0.730716 O\n",
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],
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"formula_full": "Sr1 Ca1 Tb1 V1 O6",
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"spacegroup": 216
},
{
"id": "mp-1218580",
"created_at": "2022-09-04T14:39:21.833560Z",
"structure_string": "Sr2 Ca2 Ti4 Ge4 O20\n1.0\n9.065321 0.000000 0.000000\n0.000000 6.821327 0.000000\n0.000000 2.974760 6.670426\nSr Ca Ti Ge O\n2 2 4 4 20\ndirect\n0.077654 0.749258 0.492770 Sr\n0.577654 0.250742 0.507230 Sr\n0.924474 0.249959 0.004898 Ca\n0.424474 0.750041 0.995102 Ca\n0.246581 0.246491 0.766696 Ti\n0.746581 0.753509 0.233304 Ti\n0.752183 0.744323 0.740412 Ti\n0.252183 0.255677 0.259588 Ti\n0.066250 0.752308 0.995057 Ge\n0.566250 0.247692 0.004943 Ge\n0.935176 0.248076 0.504106 Ge\n0.435176 0.751924 0.495894 Ge\n0.315582 0.950232 0.328191 O\n0.815582 0.049768 0.671809 O\n0.692824 0.060208 0.171645 O\n0.192824 0.939792 0.828355 O\n0.181755 0.246646 0.000100 O\n0.681755 0.753354 0.999900 O\n0.806314 0.752565 0.500902 O\n0.306314 0.247435 0.499098 O\n0.040569 0.343403 0.655123 O\n0.540569 0.656597 0.344877 O\n0.956406 0.640205 0.860276 O\n0.456406 0.359795 0.139724 O\n0.192496 0.564537 0.162790 O\n0.692496 0.435463 0.837210 O\n0.815561 0.448649 0.337087 O\n0.315561 0.551351 0.662913 O\n0.455322 0.140050 0.866218 O\n0.955322 0.859950 0.133782 O\n0.540852 0.842527 0.651778 O\n0.040852 0.157473 0.348222 O\n",
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"elements": [
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"formula_full": "Sr2 Ca2 Ti4 Ge4 O20",
"formula_reduced": "SrCaTi2(GeO5)2",
"formula_anonymous": "ABC2D2E10",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.17593071,
"band_gap": 2.8285,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008877,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.729000Z",
"spacegroup": 4
},
{
"id": "mp-1218358",
"created_at": "2022-09-04T14:41:20.501133Z",
"structure_string": "Sr2 Ca2 Ti4 O12\n1.0\n5.524653 0.000000 0.000000\n0.000000 5.529032 0.000000\n0.000000 0.000000 7.813895\nSr Ca Ti O\n2 2 4 12\ndirect\n0.254359 0.985278 0.500000 Sr\n0.745641 0.485278 0.500000 Sr\n0.248408 0.017402 0.000000 Ca\n0.751592 0.517402 0.000000 Ca\n0.251370 0.498692 0.754862 Ti\n0.748630 0.998692 0.245138 Ti\n0.251370 0.498692 0.245138 Ti\n0.748630 0.998692 0.754862 Ti\n0.025150 0.776392 0.785802 O\n0.974850 0.276392 0.214198 O\n0.476546 0.226905 0.270082 O\n0.523454 0.726905 0.729918 O\n0.476546 0.226905 0.729918 O\n0.523454 0.726905 0.270082 O\n0.025150 0.776392 0.214198 O\n0.974850 0.276392 0.785802 O\n0.313987 0.490101 0.000000 O\n0.686013 0.990101 0.000000 O\n0.206842 0.503240 0.500000 O\n0.793158 0.003240 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Sr-Ti",
"density": 4.444582165550203,
"density_atomic": 0.08379311116224691,
"volume": 238.6831055989126,
"volume_molar": 7.1869162947529786,
"formula_full": "Sr2 Ca2 Ti4 O12",
"formula_reduced": "SrCaTi2O6",
"formula_anonymous": "ABC2D6",
"energy": -169.16125938,
"energy_per_atom": -8.458062969,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.91725938,
"band_gap": 2.0999000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.188000Z",
"spacegroup": 26
}
]
}