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{
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"structure_string": "Cs4 Bi8 Se14\n1.0\n4.274630 0.000000 0.000000\n0.000000 13.451867 0.000000\n0.000000 1.185219 15.655056\nCs Bi Se\n4 8 14\ndirect\n0.250000 0.569568 0.812158 Cs\n0.750000 0.430432 0.187842 Cs\n0.750000 0.823174 0.628624 Cs\n0.250000 0.176826 0.371376 Cs\n0.250000 0.946827 0.880701 Bi\n0.750000 0.053173 0.119299 Bi\n0.250000 0.831840 0.274562 Bi\n0.750000 0.168160 0.725438 Bi\n0.750000 0.729041 0.050655 Bi\n0.250000 0.270959 0.949345 Bi\n0.750000 0.608914 0.429059 Bi\n0.250000 0.391086 0.570941 Bi\n0.250000 0.459230 0.393162 Se\n0.750000 0.540770 0.606838 Se\n0.250000 0.594341 0.037293 Se\n0.750000 0.405659 0.962707 Se\n0.750000 0.986510 0.294804 Se\n0.250000 0.013490 0.705196 Se\n0.750000 0.797363 0.865123 Se\n0.250000 0.202637 0.134877 Se\n0.250000 0.758557 0.452742 Se\n0.750000 0.241443 0.547258 Se\n0.750000 0.690872 0.240075 Se\n0.250000 0.309128 0.759925 Se\n0.250000 0.901771 0.082865 Se\n0.750000 0.098229 0.917135 Se\n",
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{
"id": "mp-734382",
"created_at": "2022-09-04T14:45:13.660101Z",
"structure_string": "Zn12 N24 Cl48\n1.0\n7.682980 0.000000 0.000000\n0.000000 12.568688 0.000000\n0.000000 0.000000 30.118173\nZn N Cl\n12 24 48\ndirect\n0.153924 0.027568 0.621225 Zn\n0.653924 0.972432 0.378775 Zn\n0.653924 0.527568 0.878775 Zn\n0.153924 0.472432 0.121225 Zn\n0.217342 0.033592 0.941058 Zn\n0.717342 0.966408 0.058942 Zn\n0.717342 0.533592 0.558942 Zn\n0.217342 0.466408 0.441058 Zn\n0.249684 0.151744 0.265329 Zn\n0.749684 0.848256 0.734671 Zn\n0.749684 0.651744 0.234671 Zn\n0.249684 0.348256 0.765329 Zn\n0.420967 0.869117 0.497618 N\n0.920967 0.130883 0.502382 N\n0.920967 0.369117 0.002382 N\n0.420967 0.630883 0.997618 N\n0.255848 0.907438 0.828564 N\n0.755848 0.092562 0.171436 N\n0.755848 0.407438 0.671436 N\n0.255848 0.592562 0.328564 N\n0.247775 0.897779 0.161498 N\n0.747775 0.102221 0.838502 N\n0.747775 0.397779 0.338502 N\n0.247775 0.602221 0.661498 N\n0.390010 0.338455 0.525805 N\n0.890010 0.661545 0.474195 N\n0.890010 0.838455 0.974195 N\n0.390010 0.161545 0.025805 N\n0.298450 0.394527 0.881502 N\n0.798450 0.605473 0.118498 N\n0.798450 0.894527 0.618498 N\n0.298450 0.105473 0.381502 N\n0.381789 0.383868 0.204412 N\n0.881789 0.616132 0.795588 N\n0.881789 0.883868 0.295588 N\n0.381789 0.116132 0.704412 N\n0.102106 0.067109 0.499365 Cl\n0.602106 0.932891 0.500635 Cl\n0.602106 0.567109 0.000635 Cl\n0.102106 0.432891 0.999365 Cl\n0.958855 0.143277 0.622958 Cl\n0.458855 0.856723 0.377042 Cl\n0.458855 0.643277 0.877042 Cl\n0.958855 0.356723 0.122958 Cl\n0.355132 0.919265 0.609868 Cl\n0.855132 0.080735 0.390132 Cl\n0.855132 0.419265 0.890132 Cl\n0.355132 0.580735 0.109868 Cl\n0.467941 0.257256 0.565821 Cl\n0.967941 0.742744 0.434179 Cl\n0.967941 0.757256 0.934179 Cl\n0.467941 0.242744 0.065821 Cl\n0.241763 0.033699 0.818788 Cl\n0.741763 0.966301 0.181212 Cl\n0.741763 0.533699 0.681212 Cl\n0.241763 0.466301 0.318788 Cl\n0.971540 0.105092 0.940918 Cl\n0.471540 0.894908 0.059082 Cl\n0.471540 0.605092 0.559082 Cl\n0.971540 0.394908 0.440918 Cl\n0.417513 0.922732 0.931907 Cl\n0.917513 0.077268 0.068093 Cl\n0.917513 0.422732 0.568093 Cl\n0.417513 0.577268 0.431907 Cl\n0.425405 0.214738 0.973595 Cl\n0.925405 0.785262 0.026405 Cl\n0.925405 0.714738 0.526405 Cl\n0.425405 0.285262 0.473595 Cl\n0.238465 0.025910 0.159190 Cl\n0.738465 0.974090 0.840810 Cl\n0.738465 0.525910 0.340810 Cl\n0.238465 0.474090 0.659190 Cl\n0.999967 0.212143 0.256562 Cl\n0.499967 0.787857 0.743438 Cl\n0.499967 0.712143 0.243438 Cl\n0.999967 0.287857 0.756562 Cl\n0.088910 0.885487 0.291168 Cl\n0.588910 0.114513 0.708832 Cl\n0.588910 0.385487 0.208832 Cl\n0.088910 0.614513 0.791168 Cl\n0.500414 0.096349 0.278001 Cl\n0.000414 0.903651 0.721999 Cl\n0.000414 0.596349 0.221999 Cl\n0.500414 0.403651 0.778001 Cl\n",
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{
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"density_atomic": 0.02887358282238533,
"volume": 69.2674688937261,
"volume_molar": 20.85692238834701,
"formula_full": "Nd1 Bi1",
"formula_reduced": "NdBi",
"formula_anonymous": "AB",
"energy": -10.54222412,
"energy_per_atom": -5.27111206,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.54222412,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004249,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.289000Z",
"spacegroup": 225
},
{
"id": "mp-1112502",
"created_at": "2022-09-04T14:47:59.215627Z",
"structure_string": "Cs2 Tl1 As1 Cl6\n1.0\n0.000000 5.573910 5.573910\n5.573910 0.000000 5.573910\n5.573910 5.573910 0.000000\nCs Tl As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.773924 0.226076 0.226076 Cl\n0.226076 0.226076 0.773924 Cl\n0.226076 0.773924 0.773924 Cl\n0.226076 0.773924 0.226076 Cl\n0.773924 0.226076 0.773924 Cl\n0.773924 0.773924 0.226076 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Tl",
"As",
"Cl"
],
"chemical_system": "As-Cl-Cs-Tl",
"density": 3.6334000609713284,
"density_atomic": 0.0288728828173229,
"volume": 346.3457412018549,
"volume_molar": 20.85742805144102,
"formula_full": "Cs2 Tl1 As1 Cl6",
"formula_reduced": "Cs2TlAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.62250983,
"energy_per_atom": -3.662250983,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.93850983,
"band_gap": 2.0627,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006876,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.378000Z",
"spacegroup": 225
}
]
}