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{
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{
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{
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"structure_string": "Cs2 Tm2 Br6\n1.0\n7.916547 0.000000 0.000000\n0.000000 7.916547 0.000000\n0.000000 0.000000 5.622052\nCs Tm Br\n2 2 6\ndirect\n0.500000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Cs\n0.000000 0.000000 0.500000 Tm\n0.500000 0.500000 0.500000 Tm\n0.729756 0.229756 0.500000 Br\n0.270244 0.770244 0.500000 Br\n0.229756 0.270244 0.500000 Br\n0.770244 0.729756 0.500000 Br\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.000000 Br\n",
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{
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{
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"structure_string": "Ca12 Te12 O36\n1.0\n5.749993 0.000000 0.000000\n0.000000 8.673750 0.000000\n0.000000 8.174878 21.438283\nCa Te O\n12 12 36\ndirect\n0.270468 0.019892 0.440638 Ca\n0.729532 0.980108 0.559362 Ca\n0.657012 0.993389 0.816391 Ca\n0.229532 0.019892 0.940638 Ca\n0.173597 0.299937 0.774937 Ca\n0.157012 0.006611 0.683609 Ca\n0.673597 0.700063 0.725063 Ca\n0.826403 0.700063 0.225063 Ca\n0.770468 0.980108 0.059362 Ca\n0.342988 0.006611 0.183609 Ca\n0.842988 0.993389 0.316391 Ca\n0.326403 0.299937 0.274937 Ca\n0.755858 0.692881 0.488083 Te\n0.735765 0.322349 0.874835 Te\n0.255858 0.307119 0.011917 Te\n0.837652 0.255367 0.163798 Te\n0.662348 0.255367 0.663798 Te\n0.235765 0.677651 0.625165 Te\n0.264235 0.677651 0.125165 Te\n0.744142 0.692881 0.988083 Te\n0.162348 0.744633 0.836202 Te\n0.337652 0.744633 0.336202 Te\n0.764235 0.322349 0.374835 Te\n0.244142 0.307119 0.511917 Te\n0.011654 0.190058 0.991440 O\n0.046067 0.238712 0.353698 O\n0.349659 0.530085 0.703011 O\n0.599787 0.212591 0.224638 O\n0.900213 0.212591 0.724638 O\n0.727129 0.753248 0.401218 O\n0.735552 0.078050 0.140884 O\n0.015616 0.164501 0.501408 O\n0.984384 0.835499 0.498592 O\n0.484384 0.164501 0.001408 O\n0.431680 0.150643 0.724656 O\n0.235552 0.921950 0.359116 O\n0.764448 0.078050 0.640884 O\n0.099787 0.787409 0.275362 O\n0.849659 0.469915 0.796989 O\n0.772871 0.753248 0.901218 O\n0.227129 0.246752 0.098782 O\n0.083484 0.854695 0.130414 O\n0.568320 0.849357 0.275344 O\n0.150341 0.530085 0.203011 O\n0.988346 0.809942 0.008560 O\n0.650341 0.469915 0.296989 O\n0.931680 0.849357 0.775344 O\n0.916516 0.145305 0.869586 O\n0.583484 0.145305 0.369586 O\n0.416516 0.854695 0.630414 O\n0.400213 0.787409 0.775362 O\n0.453933 0.238712 0.853698 O\n0.546067 0.761288 0.146302 O\n0.272871 0.246752 0.598782 O\n0.068320 0.150643 0.224656 O\n0.511654 0.809942 0.508560 O\n0.264448 0.921950 0.859116 O\n0.515616 0.835499 0.998592 O\n0.953933 0.761288 0.646302 O\n0.488346 0.190058 0.491440 O\n",
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{
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{
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"density": 1.9636226957257223,
"density_atomic": 0.03186782320474188,
"volume": 156.89807138304974,
"volume_molar": 18.89724541682507,
"formula_full": "K1 Ca1 Cl3",
"formula_reduced": "KCaCl3",
"formula_anonymous": "ABC3",
"energy": -21.487825769999997,
"energy_per_atom": -4.297565153999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.64582577,
"band_gap": 4.7635,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.57e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.030000Z",
"spacegroup": 221
},
{
"id": "mp-28873",
"created_at": "2022-09-04T14:44:27.865394Z",
"structure_string": "Cs1 Br1 O3\n1.0\n3.460485 -3.316076 0.000000\n3.460485 3.316076 0.000000\n0.282792 0.000000 4.784490\nCs Br O\n1 1 3\ndirect\n0.998303 0.998303 0.998303 Cs\n0.466658 0.466658 0.466658 Br\n0.522734 0.118641 0.522734 O\n0.522734 0.522734 0.118641 O\n0.118641 0.522734 0.522734 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Br",
"O"
],
"chemical_system": "Br-Cs-O",
"density": 3.944049284522915,
"density_atomic": 0.045534745224977684,
"volume": 109.80625839226819,
"volume_molar": 13.225374887343406,
"formula_full": "Cs1 Br1 O3",
"formula_reduced": "CsBrO3",
"formula_anonymous": "ABC3",
"energy": -22.68367378,
"energy_per_atom": -4.5367347559999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.62267378,
"band_gap": 4.1681,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000505,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.157000Z",
"spacegroup": 160
}
]
}