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{
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{
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{
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"structure_string": "K2 Ta2 Cu4 Se8\n1.0\n2.862796 -9.634348 0.000000\n2.862796 9.634348 0.000000\n0.000000 0.000000 7.815333\nK Ta Cu Se\n2 2 4 8\ndirect\n0.447455 0.079231 0.250000 K\n0.079231 0.447455 0.750000 K\n0.608481 0.391826 0.750000 Ta\n0.391826 0.608481 0.250000 Ta\n0.106605 0.893177 0.750000 Cu\n0.893177 0.106605 0.250000 Cu\n0.515994 0.515994 0.500000 Cu\n0.515994 0.515994 0.000000 Cu\n0.256608 0.250530 0.750000 Se\n0.250530 0.256608 0.250000 Se\n0.462081 0.041859 0.750000 Se\n0.041859 0.462081 0.250000 Se\n0.640155 0.854524 0.995320 Se\n0.854524 0.640155 0.004680 Se\n0.640155 0.854524 0.504680 Se\n0.854524 0.640155 0.495320 Se\n",
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{
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"structure_string": "Nd2 Fe15 Co2\n1.0\n4.279233 2.470616 4.150257\n-4.279233 2.470616 4.150257\n0.000000 -4.941232 4.150257\nNd Fe Co\n2 15 2\ndirect\n0.658202 0.658202 0.658202 Nd\n0.341798 0.341798 0.341798 Nd\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.290335 0.709665 0.000000 Fe\n0.709665 0.000000 0.290335 Fe\n0.000000 0.290335 0.709665 Fe\n0.290335 0.000000 0.709665 Fe\n0.000000 0.709665 0.290335 Fe\n0.709665 0.290335 0.000000 Fe\n0.341137 0.341137 0.846144 Fe\n0.341137 0.846144 0.341137 Fe\n0.846144 0.341137 0.341137 Fe\n0.658863 0.658863 0.153856 Fe\n0.658863 0.153856 0.658863 Fe\n0.153856 0.658863 0.658863 Fe\n0.906306 0.906306 0.906306 Co\n0.093694 0.093694 0.093694 Co\n",
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{
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"structure_string": "In2 I6 O18\n1.0\n5.737135 -4.948713 0.000000\n5.737135 4.948713 0.000000\n1.468496 0.000000 7.432900\nIn I O\n2 6 18\ndirect\n0.821357 0.821357 0.821357 In\n0.178643 0.178643 0.178643 In\n0.419267 0.720670 0.130140 I\n0.279330 0.869860 0.580733 I\n0.869860 0.580733 0.279330 I\n0.580733 0.279330 0.869860 I\n0.130140 0.419267 0.720670 I\n0.720670 0.130140 0.419267 I\n0.785111 0.266508 0.575359 O\n0.266508 0.575359 0.785111 O\n0.575359 0.785111 0.266508 O\n0.214889 0.733492 0.424641 O\n0.733492 0.424641 0.214889 O\n0.424641 0.214889 0.733492 O\n0.701114 0.916837 0.572418 O\n0.916837 0.572418 0.701114 O\n0.706295 0.062080 0.945704 O\n0.945704 0.706295 0.062080 O\n0.062080 0.945704 0.706295 O\n0.293705 0.937920 0.054296 O\n0.054296 0.293705 0.937920 O\n0.937920 0.054296 0.293705 O\n0.427582 0.298886 0.083163 O\n0.083163 0.427582 0.298886 O\n0.298886 0.083163 0.427582 O\n0.572418 0.701114 0.916837 O\n",
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{
"id": "mp-18978",
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"structure_string": "Sr2 Mn1 O4\n1.0\n3.711756 0.000000 -1.078662\n-0.313466 3.698496 -1.078662\n-0.019388 -0.021100 6.858832\nSr Mn O\n2 1 4\ndirect\n0.643815 0.643814 0.287628 Sr\n0.356185 0.356186 0.712372 Sr\n0.000000 0.000000 0.000000 Mn\n0.843583 0.843583 0.687167 O\n0.156417 0.156417 0.312833 O\n0.000001 0.500001 0.000001 O\n0.499999 0.000000 0.000000 O\n",
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{
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{
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{
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"structure_string": "Sr1 As4 Rh6\n1.0\n3.655705 -6.331866 0.000000\n3.655705 6.331866 0.000000\n0.000000 0.000000 3.877259\nSr As Rh\n1 4 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.808808 0.617617 0.500000 As\n0.382383 0.191192 0.500000 As\n0.333333 0.666667 0.000000 As\n0.808808 0.191192 0.500000 As\n0.201831 0.798169 0.500000 Rh\n0.201831 0.403662 0.500000 Rh\n0.534828 0.069656 0.000000 Rh\n0.930344 0.465172 0.000000 Rh\n0.534828 0.465172 0.000000 Rh\n0.596338 0.798169 0.500000 Rh\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -71.36622626,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043361,
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"updated_at": "2021-11-28T01:35:32.441000Z",
"spacegroup": 187
},
{
"id": "mp-1198169",
"created_at": "2022-09-04T14:41:35.743170Z",
"structure_string": "K8 Mo4 O12 F16\n1.0\n0.000000 -6.288538 0.000000\n-6.258851 0.000000 0.620303\n-0.204734 0.000000 -18.387452\nK Mo O F\n8 4 12 16\ndirect\n0.665421 0.697060 0.102135 K\n0.165421 0.302940 0.397865 K\n0.334579 0.302940 0.897865 K\n0.834579 0.697060 0.602135 K\n0.650381 0.246880 0.249395 K\n0.150381 0.753120 0.250605 K\n0.349619 0.753120 0.750605 K\n0.849619 0.246880 0.749395 K\n0.654542 0.796130 0.370096 Mo\n0.154542 0.203870 0.129904 Mo\n0.345458 0.203870 0.629904 Mo\n0.845458 0.796130 0.870096 Mo\n0.676117 0.767639 0.463354 O\n0.176117 0.232361 0.036646 O\n0.323883 0.232361 0.536646 O\n0.823883 0.767639 0.963354 O\n0.468280 0.001889 0.366048 O\n0.968280 0.998111 0.133952 O\n0.531720 0.998111 0.633952 O\n0.031720 0.001889 0.866048 O\n0.675586 0.287266 0.009402 O\n0.175586 0.712734 0.490598 O\n0.324414 0.712734 0.990598 O\n0.824414 0.287266 0.509402 O\n0.680578 0.786068 0.255849 F\n0.180578 0.213931 0.244151 F\n0.319422 0.213931 0.744151 F\n0.819422 0.786068 0.755849 F\n0.869079 0.550398 0.345371 F\n0.369079 0.449602 0.154629 F\n0.130921 0.449602 0.654629 F\n0.630921 0.550398 0.845371 F\n0.445337 0.566140 0.346125 F\n0.945337 0.433860 0.153875 F\n0.554663 0.433860 0.653875 F\n0.054663 0.566140 0.846125 F\n0.907836 0.976847 0.364194 F\n0.407836 0.023153 0.135806 F\n0.092164 0.023153 0.635806 F\n0.592164 0.976847 0.864194 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Mo",
"O",
"F"
],
"chemical_system": "F-K-Mo-O",
"density": 2.733176114825626,
"density_atomic": 0.0552096700091442,
"volume": 724.5107604043808,
"volume_molar": 10.907764453224539,
"formula_full": "K8 Mo4 O12 F16",
"formula_reduced": "K2MoO3F4",
"formula_anonymous": "AB2C3D4",
"energy": -231.02404782,
"energy_per_atom": -5.7756011955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.58004782,
"band_gap": 0.3876000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0008228,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.466000Z",
"spacegroup": 14
},
{
"id": "mp-21118",
"created_at": "2022-09-04T14:41:47.287405Z",
"structure_string": "Sr1 Mn2 Ge2\n1.0\n-2.040892 2.040892 5.764516\n2.040892 -2.040892 5.764516\n2.040892 2.040892 -5.764516\nSr Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.250000 0.500000 Mn\n0.250000 0.750000 0.500000 Mn\n0.633763 0.633763 0.000000 Ge\n0.366237 0.366237 0.000000 Ge\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Mn",
"Ge"
],
"chemical_system": "Ge-Mn-Sr",
"density": 5.9264787440552,
"density_atomic": 0.0520603540640512,
"volume": 96.04237408467047,
"volume_molar": 11.567613913249232,
"formula_full": "Sr1 Mn2 Ge2",
"formula_reduced": "Sr(MnGe)2",
"formula_anonymous": "AB2C2",
"energy": -30.74084353,
"energy_per_atom": -6.148168706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.74084353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.383458,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.889000Z",
"spacegroup": 139
}
]
}