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{
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{
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{
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{
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"structure_string": "Ce1 Ni1 C2\n1.0\n2.273811 -3.004667 0.000000\n2.273811 3.004667 0.000000\n0.000000 0.000000 3.822816\nCe Ni C\n1 1 2\ndirect\n0.005744 0.994256 0.000000 Ce\n0.399911 0.600089 0.500000 Ni\n0.558620 0.135875 0.500000 C\n0.864125 0.441380 0.500000 C\n",
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{
"id": "mp-1181843",
"created_at": "2022-09-04T14:46:17.680831Z",
"structure_string": "Cr2 N4 O8\n1.0\n5.716944 0.000000 0.000000\n0.000000 5.944900 0.000000\n0.000000 2.685281 7.483017\nCr N O\n2 4 8\ndirect\n0.000000 0.978053 0.009563 Cr\n0.500000 0.358291 0.367676 Cr\n0.000000 0.370465 0.379814 N\n0.000000 0.744778 0.743338 N\n0.500000 0.115939 0.960223 N\n0.500000 0.081596 0.423941 N\n0.242119 0.946389 0.132602 O\n0.757881 0.946389 0.132602 O\n0.000000 0.736283 0.898812 O\n0.000000 0.223107 0.842780 O\n0.185535 0.417698 0.451448 O\n0.814465 0.417698 0.451448 O\n0.500000 0.463698 0.152285 O\n0.500000 0.052616 0.839466 O\n",
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{
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{
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{
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{
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{
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"updated_at": "2021-11-28T01:37:32.833000Z",
"spacegroup": 225
},
{
"id": "mp-6578",
"created_at": "2022-09-04T14:46:17.724985Z",
"structure_string": "Ba12 B4 P12 O48\n1.0\n-3.597494 7.239348 11.310691\n3.597494 -7.239348 11.310691\n3.597494 7.239348 -11.310691\nBa B P O\n12 4 12 48\ndirect\n0.569312 0.750000 0.319312 Ba\n0.930688 0.250000 0.180688 Ba\n0.430688 0.250000 0.680688 Ba\n0.069312 0.750000 0.819312 Ba\n0.211078 0.673447 0.236426 Ba\n0.288922 0.525348 0.462369 Ba\n0.562979 0.826553 0.037631 Ba\n0.937021 0.974652 0.263574 Ba\n0.788922 0.326553 0.763574 Ba\n0.711078 0.474652 0.537631 Ba\n0.437021 0.173447 0.962369 Ba\n0.062979 0.025348 0.736426 Ba\n0.167161 0.417161 0.750000 B\n0.832839 0.582839 0.250000 B\n0.667161 0.917161 0.750000 B\n0.332839 0.082839 0.250000 B\n0.964719 0.505218 0.788509 P\n0.535281 0.323790 0.540499 P\n0.283291 0.994782 0.959501 P\n0.216709 0.176210 0.711491 P\n0.035281 0.494782 0.211491 P\n0.464719 0.676210 0.459501 P\n0.716709 0.005218 0.040499 P\n0.783291 0.823790 0.288509 P\n0.324270 0.750000 0.074270 P\n0.175730 0.250000 0.425730 P\n0.675730 0.250000 0.925730 P\n0.824270 0.750000 0.574270 P\n0.070579 0.351150 0.177633 O\n0.570579 0.392945 0.719429 O\n0.173516 0.851150 0.780571 O\n0.326484 0.107055 0.677633 O\n0.952323 0.615946 0.333663 O\n0.547677 0.881340 0.663623 O\n0.717717 0.884054 0.836377 O\n0.782283 0.618660 0.166337 O\n0.047677 0.384054 0.666337 O\n0.452323 0.118660 0.336377 O\n0.282283 0.115946 0.163623 O\n0.217717 0.381340 0.833663 O\n0.705603 0.783615 0.580941 O\n0.794397 0.375338 0.078012 O\n0.368041 0.735777 0.522854 O\n0.702674 0.124662 0.919059 O\n0.294397 0.216385 0.419059 O\n0.205603 0.624662 0.921988 O\n0.202674 0.283615 0.578012 O\n0.297326 0.875338 0.080941 O\n0.673516 0.892945 0.322367 O\n0.929421 0.648850 0.822367 O\n0.826484 0.148850 0.219429 O\n0.429421 0.607055 0.280571 O\n0.880844 0.975714 0.496336 O\n0.619156 0.115491 0.094870 O\n0.520621 0.524286 0.405130 O\n0.979379 0.384509 0.003664 O\n0.119156 0.024286 0.503664 O\n0.380844 0.884509 0.905130 O\n0.479379 0.475714 0.594870 O\n0.020621 0.615491 0.996336 O\n0.912215 0.928865 0.784692 O\n0.587785 0.372477 0.016650 O\n0.855827 0.571135 0.483350 O\n0.644173 0.127523 0.715308 O\n0.087785 0.071135 0.215308 O\n0.412215 0.627523 0.983350 O\n0.144173 0.428865 0.516650 O\n0.355827 0.872477 0.284692 O\n0.287078 0.154813 0.022854 O\n0.212922 0.235777 0.867736 O\n0.868041 0.345187 0.632264 O\n0.631959 0.264223 0.477146 O\n0.712922 0.845187 0.977146 O\n0.787078 0.764223 0.132264 O\n0.131959 0.654813 0.367736 O\n0.797326 0.716385 0.421988 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ba",
"B",
"P",
"O"
],
"chemical_system": "B-Ba-O-P",
"density": 3.9894530432710007,
"density_atomic": 0.06450077469243733,
"volume": 1178.280421628966,
"volume_molar": 9.336540202370765,
"formula_full": "Ba12 B4 P12 O48",
"formula_reduced": "Ba3B(PO4)3",
"formula_anonymous": "AB3C3D12",
"energy": -593.62679089,
"energy_per_atom": -7.810878827500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.65079089,
"band_gap": 5.0114,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.424000Z",
"spacegroup": 73
}
]
}