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{
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"formula_full": "Sr4 Cr4 Si16 O40",
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{
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"structure_string": "Sr1 Cr1 Sn1 Bi1 O6\n1.0\n0.000000 -4.014900 -4.014900\n4.014900 -0.000000 -4.014900\n4.014900 -4.014900 -0.000000\nSr Cr Sn Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Bi\n0.753665 0.246335 0.246335 O\n0.246335 0.753665 0.753665 O\n0.753665 0.246335 0.753665 O\n0.246335 0.753665 0.246335 O\n0.753665 0.753665 0.246335 O\n0.246335 0.246335 0.753665 O\n",
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"formula_full": "Sr1 Cr1 Sn1 Bi1 O6",
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{
"id": "mp-560855",
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"structure_string": "Sr2 Cr2 Sn2 P6 O24\n1.0\n8.085225 -4.294582 0.000000\n8.085225 4.294582 0.000000\n5.804097 0.000000 7.080025\nSr Cr Sn P O\n2 2 2 6 24\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.849935 0.849935 0.849935 Cr\n0.150065 0.150065 0.150065 Cr\n0.350752 0.350752 0.350752 Sn\n0.649248 0.649248 0.649248 Sn\n0.539573 0.960539 0.244893 P\n0.039461 0.755107 0.460427 P\n0.755107 0.460427 0.039461 P\n0.960539 0.244893 0.539573 P\n0.460427 0.039461 0.755107 P\n0.244893 0.539573 0.960539 P\n0.719167 0.475513 0.883416 O\n0.116584 0.280833 0.524487 O\n0.358713 0.982973 0.250410 O\n0.708996 0.955121 0.058107 O\n0.250410 0.358713 0.982973 O\n0.590696 0.767329 0.406972 O\n0.280833 0.524487 0.116584 O\n0.409304 0.232671 0.593028 O\n0.232671 0.593028 0.409304 O\n0.593028 0.409304 0.232671 O\n0.941893 0.291004 0.044879 O\n0.406972 0.590696 0.767329 O\n0.044879 0.941893 0.291004 O\n0.291004 0.044879 0.941893 O\n0.767329 0.406972 0.590696 O\n0.475513 0.883416 0.719167 O\n0.749590 0.641287 0.017027 O\n0.955121 0.058107 0.708996 O\n0.017027 0.749590 0.641287 O\n0.058107 0.708996 0.955121 O\n0.641287 0.017027 0.749590 O\n0.982973 0.250410 0.358713 O\n0.883416 0.719167 0.475513 O\n0.524487 0.116584 0.280833 O\n",
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"formula_full": "Sr2 Cr2 Sn2 P6 O24",
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"spacegroup": 148
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{
"id": "mp-1521763",
"created_at": "2022-09-04T14:44:21.113540Z",
"structure_string": "Sr1 Cr1 Sn1 Sb1 O6\n1.0\n0.000000 -4.000708 -4.000708\n4.000708 -0.000000 -4.000708\n4.000708 -4.000708 -0.000000\nSr Cr Sn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n-0.000000 0.000000 0.000000 Cr\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 Sb\n0.748507 0.251493 0.251493 O\n0.251493 0.748507 0.748507 O\n0.748507 0.251493 0.748507 O\n0.251493 0.748507 0.251493 O\n0.748507 0.748507 0.251493 O\n0.251493 0.251493 0.748507 O\n",
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"formula_full": "Sr1 Cr1 Sn1 Sb1 O6",
"formula_reduced": "SrCrSnSbO6",
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{
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{
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{
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{
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"structure_string": "Sr1 Cu4 As2\n1.0\n7.954917 -2.099582 0.000000\n7.954917 2.099582 0.000000\n7.400764 0.000000 3.594113\nSr Cu As\n1 4 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.440074 0.440074 0.440074 Cu\n0.144484 0.144484 0.144484 Cu\n0.559926 0.559926 0.559926 Cu\n0.855516 0.855516 0.855516 Cu\n0.248535 0.248535 0.248535 As\n0.751465 0.751465 0.751465 As\n",
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{
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"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.550286 4.550286 3.427920\n4.550286 -4.550286 3.427920\n4.550286 4.550286 -3.427920\nSr Cu B O\n2 4 4 12\ndirect\n0.250000 0.250000 0.000000 Sr\n0.750000 0.750000 0.000000 Sr\n0.617114 0.117114 0.734227 Cu\n0.382886 0.882886 0.265773 Cu\n0.882886 0.617114 0.500000 Cu\n0.117114 0.382886 0.500000 Cu\n0.798334 0.298334 0.096668 B\n0.701666 0.798334 0.500000 B\n0.298334 0.201666 0.500000 B\n0.201666 0.701666 0.903332 B\n0.350874 0.669068 0.019942 O\n0.850874 0.830932 0.681806 O\n0.595147 0.904853 0.500000 O\n0.669068 0.649126 0.318194 O\n0.095147 0.595147 0.690293 O\n0.830932 0.149126 0.980058 O\n0.149126 0.169068 0.318194 O\n0.330932 0.350874 0.681806 O\n0.649126 0.330932 0.980058 O\n0.169068 0.850874 0.019942 O\n0.904853 0.404853 0.309707 O\n0.404853 0.095147 0.500000 O\n",
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{
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"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.550155 4.550155 3.419037\n4.550155 -4.550155 3.419037\n4.550156 4.550155 -3.419037\nSr Cu B O\n2 4 4 12\ndirect\n0.501642 0.501642 0.000000 Sr\n0.001642 0.001642 0.000000 Sr\n0.363303 0.863303 0.731576 Cu\n0.131728 0.631728 0.268424 Cu\n0.863303 0.131728 0.500000 Cu\n0.631728 0.363303 0.500000 Cu\n0.546325 0.046325 0.095542 B\n0.950783 0.450783 0.904458 B\n0.046325 0.950783 0.500000 B\n0.450783 0.546325 0.500000 B\n0.336384 0.643701 0.500000 O\n0.143701 0.836384 0.500000 O\n0.836384 0.336384 0.692683 O\n0.643701 0.143701 0.307317 O\n0.400266 0.082200 0.978399 O\n0.103801 0.421867 0.021601 O\n0.900266 0.921867 0.318066 O\n0.603801 0.582200 0.681934 O\n0.421867 0.400266 0.318066 O\n0.082200 0.103801 0.681934 O\n0.582200 0.900266 0.978399 O\n0.921867 0.603801 0.021601 O\n",
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"formula_full": "Sr2 Cu4 B4 O12",
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{
"id": "mp-6602",
"created_at": "2022-09-04T14:39:38.635522Z",
"structure_string": "Sr2 Cu4 B4 O12\n1.0\n-4.544181 4.544181 3.420384\n4.544181 -4.544181 3.420384\n4.544181 4.544181 -3.420384\nSr Cu B O\n2 4 4 12\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.158189 0.158189 0.771370 Cu\n0.613180 0.841811 0.000000 Cu\n0.841811 0.613180 0.000000 Cu\n0.386820 0.386820 0.228630 Cu\n0.052121 0.460383 0.000000 B\n0.947879 0.947879 0.408262 B\n0.460383 0.052121 0.000000 B\n0.539617 0.539617 0.591738 B\n0.927087 0.109007 0.525218 O\n0.598131 0.072913 0.181920 O\n0.416211 0.890993 0.818080 O\n0.109007 0.927087 0.525218 O\n0.072913 0.598131 0.181920 O\n0.401869 0.583789 0.474782 O\n0.619550 0.619550 0.802743 O\n0.183193 0.380450 0.000000 O\n0.380450 0.183193 0.000000 O\n0.816807 0.816807 0.197257 O\n0.583789 0.401869 0.474782 O\n0.890993 0.416211 0.818080 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-O-Sr",
"density": 3.906637035045088,
"density_atomic": 0.07787114854536584,
"volume": 282.5179852995662,
"volume_molar": 7.733468521389084,
"formula_full": "Sr2 Cu4 B4 O12",
"formula_reduced": "SrCu2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -156.18560362,
"energy_per_atom": -7.099345619090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.94160362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9995838,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.195000Z",
"spacegroup": 121
},
{
"id": "mp-1147586",
"created_at": "2022-09-04T14:42:55.296244Z",
"structure_string": "Sr1 Cu2 Ge1 S4\n1.0\n-3.160078 3.160078 4.137967\n3.160078 -3.160078 4.137967\n3.160078 3.160078 -4.137967\nSr Cu Ge S\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.750000 0.500000 Cu\n0.750000 0.250000 0.500000 Cu\n0.500000 0.500000 0.000000 Ge\n0.537562 0.137645 0.000000 S\n0.137645 0.537562 0.000000 S\n0.862355 0.862355 0.399917 S\n0.462438 0.462438 0.600083 S\n",
"nsites": 8,
"nelements": 4,
"elements": [
"Sr",
"Cu",
"Ge",
"S"
],
"chemical_system": "Cu-Ge-S-Sr",
"density": 4.175366062383344,
"density_atomic": 0.048400223594870014,
"volume": 165.28849261035083,
"volume_molar": 12.442382106346907,
"formula_full": "Sr1 Cu2 Ge1 S4",
"formula_reduced": "SrCu2GeS4",
"formula_anonymous": "ABC2D4",
"energy": -39.04579755,
"energy_per_atom": -4.88072469375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.03379755,
"band_gap": 0.7338000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.024000Z",
"spacegroup": 121
}
]
}