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{
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{
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"created_at": "2022-09-04T14:39:14.423400Z",
"structure_string": "La1 Y1 Mg14\n1.0\n6.695239 0.000000 0.000000\n-3.347620 5.798247 0.000000\n-0.000000 0.000000 10.326489\nLa Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 La\n0.166667 0.333333 0.125000 Y\n0.171529 0.835764 0.125000 Mg\n0.173093 0.836546 0.625000 Mg\n0.664236 0.328471 0.125000 Mg\n0.663454 0.326907 0.625000 Mg\n0.664236 0.835764 0.125000 Mg\n0.663454 0.836546 0.625000 Mg\n0.337660 0.162340 0.372743 Mg\n0.337660 0.162340 0.877257 Mg\n0.337660 0.675320 0.372743 Mg\n0.337660 0.675320 0.877257 Mg\n0.824680 0.162340 0.372743 Mg\n0.824680 0.162340 0.877257 Mg\n0.833333 0.666667 0.376452 Mg\n0.833333 0.666667 0.873548 Mg\n",
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{
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{
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{
"id": "mp-1213458",
"created_at": "2022-09-04T14:46:19.331605Z",
"structure_string": "Fe4 H16 Cl20 O4\n1.0\n0.000000 0.000000 -6.994502\n0.000000 -8.690848 0.000000\n-18.136039 0.000000 0.000000\nFe H Cl O\n4 16 20 4\ndirect\n0.715089 0.750000 0.939276 Fe\n0.284911 0.250000 0.060724 Fe\n0.215089 0.250000 0.560724 Fe\n0.784911 0.750000 0.439276 Fe\n0.660608 0.018481 0.643433 H\n0.339392 0.981519 0.356567 H\n0.160608 0.981519 0.856567 H\n0.339392 0.518481 0.356567 H\n0.839392 0.018481 0.143433 H\n0.660608 0.481519 0.643433 H\n0.839392 0.481519 0.143433 H\n0.160608 0.518481 0.856567 H\n0.570815 0.342630 0.972836 H\n0.429185 0.657370 0.027164 H\n0.070815 0.657370 0.527164 H\n0.429185 0.842630 0.027164 H\n0.929185 0.342630 0.472836 H\n0.570815 0.157370 0.972836 H\n0.929185 0.157370 0.472836 H\n0.070815 0.842630 0.527164 H\n0.787203 0.750000 0.738302 Cl\n0.212797 0.250000 0.261698 Cl\n0.287203 0.250000 0.761698 Cl\n0.712797 0.750000 0.238302 Cl\n0.989289 0.750000 0.995089 Cl\n0.010711 0.250000 0.004911 Cl\n0.489289 0.250000 0.504911 Cl\n0.510711 0.750000 0.495089 Cl\n0.502622 0.750000 0.741984 Cl\n0.497378 0.250000 0.258016 Cl\n0.002622 0.250000 0.758016 Cl\n0.997378 0.750000 0.241984 Cl\n0.668186 0.985975 0.893928 Cl\n0.331814 0.014025 0.106072 Cl\n0.168186 0.014025 0.606072 Cl\n0.331814 0.485975 0.106072 Cl\n0.831814 0.985975 0.393928 Cl\n0.668186 0.514025 0.893928 Cl\n0.831814 0.514025 0.393928 Cl\n0.168186 0.485975 0.606072 Cl\n0.483493 0.750000 0.003165 O\n0.516507 0.250000 0.996835 O\n0.983493 0.250000 0.496835 O\n0.016507 0.750000 0.503165 O\n",
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{
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{
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"structure_string": "Li1 Ti3 Se6\n1.0\n1.788562 -3.097880 0.000000\n1.788562 3.097880 0.000000\n0.000000 0.000000 22.610885\nLi Ti Se\n1 3 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.000000 0.000000 0.353059 Ti\n0.000000 0.000000 0.646941 Ti\n0.333333 0.666667 0.423958 Se\n0.666667 0.333333 0.576042 Se\n0.333333 0.666667 0.713461 Se\n0.666667 0.333333 0.286539 Se\n0.333333 0.666667 0.067910 Se\n0.666667 0.333333 0.932090 Se\n",
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{
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{
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"structure_string": "Ce2 Ni1 Sn4\n1.0\n2.263547 -8.605595 0.000000\n2.263547 8.605595 0.000000\n0.000000 0.000000 4.502254\nCe Ni Sn\n2 1 4\ndirect\n0.104586 0.895414 0.000000 Ce\n0.896263 0.103737 0.500000 Ce\n0.310534 0.689466 0.000000 Ni\n0.741800 0.258200 0.000000 Sn\n0.240934 0.759066 0.500000 Sn\n0.455373 0.544627 0.000000 Sn\n0.565910 0.434090 0.500000 Sn\n",
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{
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"structure_string": "Sc8 Pb4 Se16\n1.0\n3.943004 0.000000 0.000000\n0.000000 12.353814 0.000000\n0.000000 0.000000 14.403489\nSc Pb Se\n8 4 16\ndirect\n0.750000 0.052695 0.111310 Sc\n0.250000 0.947305 0.888690 Sc\n0.750000 0.552695 0.388690 Sc\n0.250000 0.447305 0.611310 Sc\n0.750000 0.082942 0.593886 Sc\n0.250000 0.917058 0.406114 Sc\n0.750000 0.582942 0.906114 Sc\n0.250000 0.417058 0.093886 Sc\n0.750000 0.740126 0.176637 Pb\n0.250000 0.259874 0.823363 Pb\n0.750000 0.240126 0.323363 Pb\n0.250000 0.759874 0.676637 Pb\n0.750000 0.298026 0.656522 Se\n0.250000 0.701974 0.343478 Se\n0.750000 0.798026 0.843478 Se\n0.250000 0.201974 0.156522 Se\n0.750000 0.376708 0.968721 Se\n0.250000 0.623292 0.031279 Se\n0.750000 0.876708 0.531279 Se\n0.250000 0.123292 0.468721 Se\n0.750000 0.966289 0.284899 Se\n0.250000 0.033711 0.715101 Se\n0.750000 0.466289 0.215101 Se\n0.250000 0.533711 0.784899 Se\n0.750000 0.091585 0.927838 Se\n0.250000 0.908415 0.072162 Se\n0.750000 0.591585 0.572162 Se\n0.250000 0.408415 0.427838 Se\n",
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"updated_at": "2021-11-28T01:37:10.925000Z",
"spacegroup": 62
},
{
"id": "mp-30612",
"created_at": "2022-09-04T14:48:29.160076Z",
"structure_string": "Er14 Rh6\n1.0\n4.864725 -8.425951 0.000000\n4.864725 8.425951 0.000000\n0.000000 0.000000 6.113116\nEr Rh\n14 6\ndirect\n0.752334 0.876167 0.994642 Er\n0.876167 0.123833 0.494642 Er\n0.541533 0.458467 0.796729 Er\n0.083066 0.541533 0.296729 Er\n0.458467 0.916934 0.296729 Er\n0.541533 0.083066 0.796729 Er\n0.916934 0.458467 0.796729 Er\n0.458467 0.541533 0.296729 Er\n0.123833 0.247666 0.994642 Er\n0.876167 0.752334 0.494642 Er\n0.247666 0.123833 0.494642 Er\n0.123833 0.876167 0.994642 Er\n0.666667 0.333333 0.285077 Er\n0.333333 0.666667 0.785077 Er\n0.189578 0.810422 0.560937 Rh\n0.379157 0.189578 0.060937 Rh\n0.810422 0.620843 0.060937 Rh\n0.189578 0.379157 0.560937 Rh\n0.620843 0.810422 0.560937 Rh\n0.810422 0.189578 0.060937 Rh\n",
"nsites": 20,
"nelements": 2,
"elements": [
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],
"chemical_system": "Er-Rh",
"density": 9.804667389362763,
"density_atomic": 0.039908016125483815,
"volume": 501.15244859863435,
"volume_molar": 15.090052938398204,
"formula_full": "Er14 Rh6",
"formula_reduced": "Er7Rh3",
"formula_anonymous": "A3B7",
"energy": -121.08793356,
"energy_per_atom": -6.054396678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.08793356,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:39:18.377000Z",
"spacegroup": 186
},
{
"id": "mp-1022584",
"created_at": "2022-09-04T14:39:15.643487Z",
"structure_string": "K1 Mg6 Zr1\n1.0\n3.332577 -5.772193 0.000000\n3.332577 5.772193 0.000000\n0.000000 0.000000 5.210529\nK Mg Zr\n1 6 1\ndirect\n0.000000 0.000000 0.500000 K\n0.645351 0.822675 0.000000 Mg\n0.177325 0.354649 0.000000 Mg\n0.177325 0.822675 0.000000 Mg\n0.979080 0.489540 0.500000 Mg\n0.510460 0.020920 0.500000 Mg\n0.510460 0.489540 0.500000 Mg\n0.666667 0.333333 0.000000 Zr\n",
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"elements": [
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],
"chemical_system": "K-Mg-Zr",
"density": 2.287520067465111,
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"volume": 200.46236490051558,
"volume_molar": 15.090157231417354,
"formula_full": "K1 Mg6 Zr1",
"formula_reduced": "KMg6Zr",
"formula_anonymous": "ABC6",
"energy": -17.82125521,
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"updated_at": "2021-11-28T01:34:37.257000Z",
"spacegroup": 187
}
]
}