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{
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{
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{
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"structure_string": "Cs2 Y2 Hg2 Se6\n1.0\n2.154142 -8.206354 0.000000\n2.154142 8.206354 0.000000\n0.000000 0.000000 11.189746\nCs Y Hg Se\n2 2 2 6\ndirect\n0.744657 0.255343 0.250000 Cs\n0.255343 0.744657 0.750000 Cs\n0.000000 0.000000 0.000000 Y\n0.000000 0.000000 0.500000 Y\n0.454885 0.545115 0.250000 Hg\n0.545115 0.454885 0.750000 Hg\n0.060574 0.939426 0.250000 Se\n0.939426 0.060574 0.750000 Se\n0.617876 0.382124 0.540684 Se\n0.617876 0.382124 0.959316 Se\n0.382124 0.617876 0.040684 Se\n0.382124 0.617876 0.459316 Se\n",
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"formula_full": "Cs2 Y2 Hg2 Se6",
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{
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"spacegroup": 44
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{
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"created_at": "2022-09-04T14:46:21.664258Z",
"structure_string": "K2 Ta2 W2 O12\n1.0\n-3.723059 3.751812 5.275361\n3.723059 -3.751812 5.275361\n3.723059 3.751812 -5.275361\nK Ta W O\n2 2 2 12\ndirect\n0.017577 0.049430 0.531854 K\n0.982423 0.514277 0.031854 K\n0.500000 0.998460 0.498460 Ta\n0.000000 0.998460 0.998460 Ta\n0.499677 0.497306 0.497629 W\n0.500323 0.997952 0.997629 W\n0.186297 0.938020 0.251723 O\n0.556516 0.306491 0.249975 O\n0.194605 0.942123 0.880400 O\n0.559786 0.313455 0.618573 O\n0.194882 0.313455 0.253668 O\n0.561723 0.942123 0.247518 O\n0.813703 0.065426 0.751723 O\n0.443484 0.693458 0.749975 O\n0.805118 0.058787 0.118573 O\n0.438277 0.685796 0.380400 O\n0.805395 0.685796 0.747518 O\n0.440214 0.058787 0.753668 O\n",
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"formula_full": "K2 Ta2 W2 O12",
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{
"id": "mp-560228",
"created_at": "2022-09-04T14:44:05.650870Z",
"structure_string": "K12 Ti4 O14\n1.0\n9.389676 0.000000 0.000000\n0.000000 6.642968 0.000000\n0.000000 6.300979 9.567580\nK Ti O\n12 4 14\ndirect\n0.094584 0.366389 0.206244 K\n0.905416 0.366389 0.706244 K\n0.221037 0.101533 0.596931 K\n0.591337 0.252638 0.574624 K\n0.408663 0.252638 0.074624 K\n0.457362 0.901775 0.921376 K\n0.542638 0.901775 0.421376 K\n0.778963 0.101533 0.096931 K\n0.725168 0.514852 0.187074 K\n0.045674 0.716755 0.362044 K\n0.954326 0.716755 0.862044 K\n0.274832 0.514852 0.687074 K\n0.107212 0.001633 0.007355 Ti\n0.605463 0.619463 0.774104 Ti\n0.892788 0.001633 0.507355 Ti\n0.394537 0.619463 0.274104 Ti\n0.924122 0.274377 0.505014 O\n0.553842 0.804684 0.218552 O\n0.342982 0.547070 0.445972 O\n0.075878 0.274377 0.005014 O\n0.151207 0.073058 0.834212 O\n0.446158 0.804684 0.718552 O\n0.952711 0.804773 0.072075 O\n0.255698 0.819239 0.136963 O\n0.744302 0.819239 0.636963 O\n0.421763 0.347160 0.274659 O\n0.578237 0.347160 0.774659 O\n0.657018 0.547070 0.945972 O\n0.848793 0.073058 0.334212 O\n0.047289 0.804773 0.572075 O\n",
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"formula_full": "K12 Ti4 O14",
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{
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"structure_string": "Si1\n1.0\n1.324762 -2.294556 0.000000\n1.324762 2.294556 0.000000\n0.000000 0.000000 2.476905\nSi\n1\ndirect\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "Be1 Te1\n1.0\n0.000000 2.833640 2.833640\n2.833640 0.000000 2.833640\n2.833640 2.833640 0.000000\nBe Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Be\n0.250000 0.250000 0.250000 Te\n",
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{
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"structure_string": "Tl3 Br1\n1.0\n-2.386343 2.386343 5.821978\n2.386343 -2.386343 5.821978\n2.386343 2.386343 -5.821978\nTl Br\n3 1\ndirect\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Br\n",
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{
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"created_at": "2022-09-04T14:46:35.271213Z",
"structure_string": "Li20 Si3 P3 S23 Cl1\n1.0\n8.850964 0.000000 0.000000\n0.000000 8.770290 0.000000\n0.000000 0.023990 12.771822\nLi Si P S Cl\n20 3 3 23 1\ndirect\n0.238327 0.774326 0.293281 Li\n0.765786 0.222735 0.286422 Li\n0.731759 0.727916 0.792971 Li\n0.268244 0.273325 0.795827 Li\n0.761673 0.774326 0.293281 Li\n0.234214 0.222735 0.286422 Li\n0.268241 0.727916 0.792971 Li\n0.731756 0.273325 0.795827 Li\n0.500000 0.001428 0.949334 Li\n0.500000 0.000362 0.431664 Li\n0.000000 0.503735 0.554320 Li\n0.000000 0.491727 0.037463 Li\n0.751750 0.750963 0.020482 Li\n0.235365 0.249521 0.031964 Li\n0.244456 0.734455 0.536237 Li\n0.754309 0.267787 0.535073 Li\n0.755544 0.734455 0.536237 Li\n0.245691 0.267787 0.535073 Li\n0.248250 0.750963 0.020482 Li\n0.764635 0.249521 0.031964 Li\n0.000000 0.499544 0.801641 Si\n0.000000 0.485652 0.316753 Si\n0.500000 0.999035 0.190050 Si\n0.500000 0.000416 0.686839 P\n0.000000 0.000324 0.502799 P\n0.500000 0.500911 0.004452 P\n0.806928 0.999074 0.411771 S\n0.193072 0.999074 0.411771 S\n0.500000 0.695673 0.911752 S\n0.500000 0.306875 0.913079 S\n0.308480 0.501530 0.094775 S\n0.691520 0.501530 0.094775 S\n0.000000 0.811475 0.597391 S\n0.000000 0.191032 0.594587 S\n0.702925 0.997780 0.095931 S\n0.297075 0.997780 0.095931 S\n0.500000 0.804329 0.596821 S\n0.500000 0.195764 0.595960 S\n0.201841 0.504094 0.402844 S\n0.798159 0.504094 0.402844 S\n0.000000 0.699511 0.901269 S\n0.000000 0.296197 0.898079 S\n0.308880 0.000660 0.777578 S\n0.691120 0.000660 0.777578 S\n0.500000 0.198102 0.284934 S\n0.500000 0.800788 0.286403 S\n0.802971 0.500367 0.703722 S\n0.197029 0.500367 0.703722 S\n0.000000 0.309783 0.205847 S\n0.000000 0.698275 0.215225 Cl\n",
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"formula_full": "Li20 Si3 P3 S23 Cl1",
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{
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"structure_string": "Cs2 Dy2 W4 O16\n1.0\n5.385859 5.499069 0.000000\n-5.385859 5.499069 0.000000\n0.000000 4.899243 5.794439\nCs Dy W O\n2 2 4 16\ndirect\n0.197959 0.802041 0.750000 Cs\n0.802041 0.197959 0.250000 Cs\n0.778132 0.221868 0.750000 Dy\n0.221868 0.778132 0.250000 Dy\n0.697391 0.686273 0.783097 W\n0.302609 0.313727 0.216903 W\n0.313727 0.302609 0.716903 W\n0.686273 0.697391 0.283097 W\n0.620762 0.747349 0.565669 O\n0.379238 0.252651 0.434331 O\n0.252651 0.379238 0.934331 O\n0.747349 0.620762 0.065669 O\n0.367959 0.060706 0.876645 O\n0.632041 0.939294 0.123355 O\n0.939294 0.632041 0.623355 O\n0.060706 0.367959 0.376645 O\n0.592307 0.373057 0.961587 O\n0.407693 0.626943 0.038413 O\n0.626943 0.407693 0.538413 O\n0.373057 0.592307 0.461587 O\n0.774789 0.948465 0.705848 O\n0.225211 0.051535 0.294152 O\n0.051535 0.225211 0.794152 O\n0.948465 0.774789 0.205848 O\n",
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{
"id": "mp-1077351",
"created_at": "2022-09-04T14:45:09.736256Z",
"structure_string": "Zr2 Ga2 Cu2\n1.0\n2.122882 -3.676940 0.000000\n2.122882 3.676940 0.000000\n0.000000 0.000000 6.436656\nZr Ga Cu\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.333333 0.666667 0.250000 Cu\n0.666667 0.333333 0.750000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Zr",
"density": 7.419577985382778,
"density_atomic": 0.05971020435810476,
"volume": 100.48533687836208,
"volume_molar": 10.085614049958592,
"formula_full": "Zr2 Ga2 Cu2",
"formula_reduced": "ZrGaCu",
"formula_anonymous": "ABC",
"energy": -33.97366818,
"energy_per_atom": -5.6622780299999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.97366818,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.992000Z",
"spacegroup": 194
}
]
}