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{
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{
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{
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{
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{
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{
"id": "mp-1245855",
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"structure_string": "Sr2 Ru1 N2\n1.0\n3.925183 0.000000 0.000000\n0.000000 3.943531 0.000000\n-1.962592 -1.971765 6.350307\nSr Ru N\n2 1 2\ndirect\n0.142248 0.142248 0.784496 Sr\n0.857752 0.857752 0.215504 Sr\n0.500000 0.500000 0.500000 Ru\n0.644501 0.644501 0.789000 N\n0.355499 0.355499 0.211000 N\n",
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{
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{
"id": "mp-1245365",
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"structure_string": "Na16 Os16 N32\n1.0\n5.767501 0.000000 0.000000\n0.000000 11.432678 0.000000\n0.000000 0.000000 14.868405\nNa Os N\n16 16 32\ndirect\n0.221492 0.968273 0.441516 Na\n0.721492 0.531727 0.558484 Na\n0.778508 0.468273 0.058484 Na\n0.278508 0.031727 0.941516 Na\n0.778508 0.031727 0.558484 Na\n0.278508 0.468273 0.441516 Na\n0.221492 0.531727 0.941516 Na\n0.721492 0.968273 0.058484 Na\n0.277349 0.257317 0.312483 Na\n0.777349 0.242683 0.687517 Na\n0.722651 0.757317 0.187517 Na\n0.222651 0.742683 0.812483 Na\n0.722651 0.742683 0.687517 Na\n0.222651 0.757317 0.312483 Na\n0.277349 0.242683 0.812483 Na\n0.777349 0.257317 0.187517 Na\n0.680562 0.021057 0.311754 Os\n0.180562 0.478943 0.688246 Os\n0.319438 0.521057 0.188246 Os\n0.819438 0.978943 0.811754 Os\n0.319438 0.978943 0.688246 Os\n0.819438 0.521057 0.311754 Os\n0.680562 0.478943 0.811754 Os\n0.180562 0.021057 0.188246 Os\n0.770563 0.278593 0.435542 Os\n0.270563 0.221407 0.564458 Os\n0.229437 0.778593 0.064458 Os\n0.729437 0.721407 0.935542 Os\n0.229437 0.721407 0.564458 Os\n0.729437 0.778593 0.435542 Os\n0.770563 0.221407 0.935542 Os\n0.270563 0.278593 0.064458 Os\n0.089019 0.262701 0.464373 N\n0.589019 0.237299 0.535627 N\n0.910981 0.762701 0.035627 N\n0.410981 0.737299 0.964373 N\n0.910981 0.737299 0.535627 N\n0.410981 0.762701 0.464373 N\n0.089019 0.237299 0.964373 N\n0.589019 0.262701 0.035627 N\n0.705589 0.439316 0.412699 N\n0.205589 0.060684 0.587301 N\n0.294411 0.939316 0.087301 N\n0.794411 0.560684 0.912699 N\n0.294411 0.560684 0.587301 N\n0.794411 0.939316 0.412699 N\n0.705589 0.060684 0.912699 N\n0.205589 0.439316 0.087301 N\n0.683443 0.183286 0.336741 N\n0.183443 0.316714 0.663259 N\n0.316557 0.683286 0.163259 N\n0.816557 0.816714 0.836741 N\n0.316557 0.816714 0.663259 N\n0.816557 0.683286 0.336741 N\n0.683443 0.316714 0.836741 N\n0.183443 0.183286 0.163259 N\n0.631809 0.479093 0.211605 N\n0.131809 0.020907 0.788395 N\n0.368191 0.979093 0.288395 N\n0.868191 0.520907 0.711605 N\n0.368191 0.520907 0.788395 N\n0.868191 0.979093 0.211605 N\n0.631809 0.020907 0.711605 N\n0.131809 0.479093 0.288395 N\n",
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{
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{
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"formula_full": "Cs2 Tl1 Bi1 F6",
"formula_reduced": "Cs2TlBiF6",
"formula_anonymous": "ABC2D6",
"energy": -46.70726398,
"energy_per_atom": -4.670726398,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.93526398,
"band_gap": 3.0939,
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"is_magnetic": false,
"total_magnetization": 0.0036379,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.651000Z",
"spacegroup": 225
},
{
"id": "mp-1236290",
"created_at": "2022-09-04T14:48:00.770176Z",
"structure_string": "Sr2 Li1 Cd1 W1 O6\n1.0\n5.165422 0.064295 -3.030940\n-1.661977 4.908078 -3.040384\n0.015312 0.010455 6.100059\nSr Li Cd W O\n2 1 1 1 6\ndirect\n0.800788 0.307036 0.566738 Sr\n0.234049 0.740298 0.433262 Sr\n0.411658 0.882194 0.000000 Li\n0.506597 0.463804 0.000000 Cd\n0.985646 0.004703 0.000000 W\n0.698721 0.823597 0.000000 O\n0.178650 0.702238 0.000000 O\n0.843625 0.311793 0.000000 O\n0.290414 0.159052 0.000000 O\n0.204761 0.211645 0.450815 O\n0.753946 0.760829 0.549185 O\n",
"nsites": 11,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Cd",
"W",
"O"
],
"chemical_system": "Cd-Li-O-Sr-W",
"density": 6.124543939359313,
"density_atomic": 0.07062873680516124,
"volume": 155.74397189553258,
"volume_molar": 8.526473829785283,
"formula_full": "Sr2 Li1 Cd1 W1 O6",
"formula_reduced": "Sr2LiCdWO6",
"formula_anonymous": "ABCD2E6",
"energy": -74.73482862,
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"energy_uncorrected": -66.17482862,
"band_gap": 2.22,
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"is_magnetic": true,
"total_magnetization": 0.999832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.435000Z",
"spacegroup": 8
}
]
}