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{
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{
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{
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{
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{
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"structure_string": "Ta13 Se26\n1.0\n9.180104 0.000000 0.000000\n1.126695 9.740325 0.000000\n3.090229 3.166869 10.616350\nTa Se\n13 26\ndirect\n0.000000 0.000000 0.000000 Ta\n0.214592 0.716673 0.069198 Ta\n0.785408 0.283327 0.930802 Ta\n0.717220 0.069910 0.214218 Ta\n0.282780 0.930090 0.785782 Ta\n0.931179 0.785976 0.282965 Ta\n0.068821 0.214024 0.717035 Ta\n0.151572 0.487468 0.360325 Ta\n0.848428 0.512532 0.639675 Ta\n0.488085 0.360568 0.151699 Ta\n0.511915 0.639432 0.848301 Ta\n0.640939 0.848681 0.512821 Ta\n0.359061 0.151319 0.487179 Ta\n0.930358 0.725241 0.082046 Se\n0.069642 0.274759 0.917954 Se\n0.705475 0.022827 0.009276 Se\n0.294525 0.977173 0.990724 Se\n0.002726 0.949394 0.784571 Se\n0.997274 0.050606 0.215429 Se\n0.633892 0.800953 0.310726 Se\n0.366108 0.199047 0.689274 Se\n0.781034 0.252570 0.710108 Se\n0.218966 0.747430 0.289892 Se\n0.232719 0.651711 0.858189 Se\n0.767281 0.348289 0.141811 Se\n0.868022 0.507849 0.399276 Se\n0.131978 0.492151 0.600724 Se\n0.490662 0.348467 0.935695 Se\n0.509338 0.651533 0.064305 Se\n0.332234 0.884343 0.558070 Se\n0.667766 0.115657 0.441930 Se\n0.185447 0.427269 0.160022 Se\n0.814553 0.572731 0.839978 Se\n0.410881 0.108800 0.252816 Se\n0.589119 0.891200 0.747184 Se\n0.090423 0.201359 0.478741 Se\n0.909577 0.798641 0.521259 Se\n0.562459 0.579583 0.630443 Se\n0.437541 0.420417 0.369557 Se\n",
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{
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"structure_string": "Sr4 Ca4 Tb4 Bi4 O24\n1.0\n8.489481 0.000000 0.000000\n0.000000 8.480238 0.000000\n0.000000 0.000000 8.490849\nSr Ca Tb Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.247792 0.249686 0.250016 Tb\n0.752208 0.750314 0.250016 Tb\n0.752208 0.249686 0.749984 Tb\n0.247792 0.750314 0.749984 Tb\n0.752543 0.750260 0.749809 Bi\n0.247457 0.249740 0.749809 Bi\n0.247457 0.750260 0.250191 Bi\n0.752543 0.249740 0.250191 Bi\n0.992912 0.193883 0.296130 O\n0.007088 0.806117 0.296130 O\n0.007088 0.193883 0.703870 O\n0.992912 0.806117 0.703870 O\n0.285049 0.992776 0.199723 O\n0.285049 0.007224 0.800277 O\n0.714951 0.007224 0.199723 O\n0.714951 0.992776 0.800277 O\n0.192083 0.293640 0.992015 O\n0.807917 0.293640 0.007985 O\n0.192083 0.706360 0.007985 O\n0.807917 0.706360 0.992015 O\n0.507583 0.294782 0.213178 O\n0.492416 0.705218 0.213178 O\n0.492416 0.294782 0.786822 O\n0.507583 0.705218 0.786822 O\n0.213172 0.506830 0.297102 O\n0.213172 0.493170 0.702898 O\n0.786828 0.493170 0.297102 O\n0.786828 0.506830 0.702898 O\n0.297814 0.215697 0.506766 O\n0.702186 0.215697 0.493234 O\n0.297814 0.784303 0.493234 O\n0.702186 0.784303 0.506766 O\n",
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{
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{
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"structure_string": "B32 Cl32\n1.0\n8.267917 0.000000 0.000000\n0.000000 13.569226 0.000000\n0.000000 0.000000 14.588825\nB Cl\n32 32\ndirect\n0.486365 0.062673 0.353253 B\n0.986365 0.437327 0.646747 B\n0.513635 0.562673 0.146747 B\n0.013635 0.937327 0.853253 B\n0.623984 0.101871 0.431716 B\n0.123984 0.398129 0.568284 B\n0.376016 0.601871 0.068284 B\n0.876016 0.898129 0.931716 B\n0.864041 0.111206 0.930790 B\n0.364041 0.388794 0.069210 B\n0.135959 0.611206 0.569210 B\n0.635959 0.888794 0.430790 B\n0.743046 0.071687 0.844090 B\n0.243046 0.428313 0.155910 B\n0.256954 0.571687 0.655910 B\n0.756954 0.928313 0.344090 B\n0.987373 0.005257 0.955089 B\n0.487373 0.494743 0.044911 B\n0.012627 0.505257 0.544911 B\n0.512627 0.994743 0.455089 B\n0.693514 0.053765 0.327062 B\n0.193514 0.446235 0.672938 B\n0.306486 0.553765 0.172938 B\n0.806486 0.946235 0.827062 B\n0.747974 0.003897 0.946803 B\n0.247974 0.496103 0.053197 B\n0.252026 0.503897 0.553197 B\n0.752026 0.996103 0.446803 B\n0.953766 0.062540 0.831322 B\n0.453766 0.437460 0.168678 B\n0.046234 0.562540 0.668678 B\n0.546234 0.937460 0.331322 B\n0.324759 0.124821 0.305459 Cl\n0.824759 0.375179 0.694541 Cl\n0.675241 0.624821 0.194541 Cl\n0.175241 0.875179 0.805459 Cl\n0.640093 0.215352 0.484543 Cl\n0.140093 0.284648 0.515457 Cl\n0.359907 0.715352 0.015457 Cl\n0.859907 0.784648 0.984543 Cl\n0.871088 0.224900 0.983767 Cl\n0.371088 0.275100 0.016233 Cl\n0.128912 0.724900 0.516233 Cl\n0.628912 0.775100 0.483767 Cl\n0.592108 0.133801 0.785927 Cl\n0.092108 0.366199 0.214073 Cl\n0.407892 0.633801 0.714073 Cl\n0.907892 0.866199 0.285927 Cl\n0.127244 0.025999 0.044175 Cl\n0.627244 0.474001 0.955825 Cl\n0.872756 0.525999 0.455825 Cl\n0.372756 0.974001 0.544175 Cl\n0.804907 0.114012 0.240702 Cl\n0.304907 0.385988 0.759298 Cl\n0.195093 0.614012 0.259298 Cl\n0.695093 0.885988 0.740702 Cl\n0.910470 0.017833 0.524886 Cl\n0.410470 0.482167 0.475114 Cl\n0.089530 0.517833 0.975114 Cl\n0.589530 0.982167 0.024886 Cl\n0.081700 0.121652 0.751950 Cl\n0.581700 0.378348 0.248050 Cl\n0.918300 0.621652 0.748050 Cl\n0.418300 0.878348 0.251950 Cl\n",
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"structure_string": "Be4 Te1 O7\n1.0\n0.000000 3.826606 3.826606\n3.826606 0.000000 3.826606\n3.826606 3.826606 0.000000\nBe Te O\n4 1 7\ndirect\n0.627192 0.627192 0.627192 Be\n0.627192 0.627192 0.118424 Be\n0.118424 0.627192 0.627192 Be\n0.627192 0.118424 0.627192 Be\n0.000000 0.000000 0.000000 Te\n0.750000 0.750000 0.750000 O\n0.254279 0.745721 0.254279 O\n0.745721 0.254279 0.254279 O\n0.254279 0.745721 0.745721 O\n0.745721 0.254279 0.745721 O\n0.254279 0.254279 0.745721 O\n0.745721 0.745721 0.254279 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Be",
"Te",
"O"
],
"chemical_system": "Be-O-Te",
"density": 4.084390269211806,
"density_atomic": 0.10708040521726406,
"volume": 112.06532115425071,
"volume_molar": 5.6239428192125285,
"formula_full": "Be4 Te1 O7",
"formula_reduced": "Be4TeO7",
"formula_anonymous": "AB4C7",
"energy": -83.6062216,
"energy_per_atom": -6.9671851333333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.7972216,
"band_gap": 1.2806999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002195,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.741000Z",
"spacegroup": 216
},
{
"id": "mp-1080085",
"created_at": "2022-09-04T14:46:17.972041Z",
"structure_string": "Pr3 In3 Cu3\n1.0\n3.771753 -6.532869 0.000000\n3.771753 6.532869 0.000000\n0.000000 0.000000 4.235417\nPr In Cu\n3 3 3\ndirect\n0.415013 0.415013 0.500000 Pr\n0.584987 0.000000 0.500000 Pr\n0.000000 0.584987 0.500000 Pr\n0.754544 0.754544 0.000000 In\n0.245456 0.000000 0.000000 In\n0.000000 0.245456 0.000000 In\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Pr",
"In",
"Cu"
],
"chemical_system": "Cu-In-Pr",
"density": 7.620041625249102,
"density_atomic": 0.043119046066414764,
"volume": 208.72446913917375,
"volume_molar": 13.966312591248672,
"formula_full": "Pr3 In3 Cu3",
"formula_reduced": "PrInCu",
"formula_anonymous": "ABC",
"energy": -38.26379854,
"energy_per_atom": -4.251533171111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.26379854,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0079832,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.129000Z",
"spacegroup": 189
}
]
}