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{
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{
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{
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"structure_string": "Ba3 Ca1 Ti3 O8\n1.0\n5.806002 0.022237 0.907145\n-2.884028 5.037581 -0.906288\n1.012814 -0.589384 8.635201\nBa Ca Ti O\n3 1 3 8\ndirect\n0.982268 0.017594 0.009618 Ba\n0.383977 0.615635 0.737911 Ba\n0.583646 0.416303 0.248332 Ba\n0.813897 0.185983 0.468562 Ca\n0.088301 0.911132 0.600113 Ti\n0.299397 0.700463 0.140016 Ti\n0.691674 0.307874 0.854439 Ti\n0.980445 0.524514 0.989277 O\n0.087628 0.429977 0.264571 O\n0.474931 0.019341 0.989134 O\n0.570324 0.912938 0.264311 O\n0.415907 0.097879 0.674994 O\n0.485666 0.514311 0.981046 O\n0.901566 0.583588 0.675182 O\n0.900091 0.099279 0.704379 O\n",
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{
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"structure_string": "Pr1 Fe4 P12\n1.0\n-3.909427 3.909427 3.909427\n3.909427 -3.909427 3.909427\n3.909427 3.909427 -3.909427\nPr Fe P\n1 4 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.848170 0.646571 0.494740 P\n0.848170 0.353429 0.201599 P\n0.151830 0.646571 0.798401 P\n0.353429 0.505260 0.151830 P\n0.505260 0.151830 0.353429 P\n0.151830 0.353429 0.505260 P\n0.646571 0.798401 0.151830 P\n0.201599 0.848170 0.353429 P\n0.646571 0.494740 0.848170 P\n0.798401 0.151830 0.646571 P\n0.353429 0.201599 0.848170 P\n0.494740 0.848170 0.646571 P\n",
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{
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{
"id": "mp-1207286",
"created_at": "2022-09-04T14:40:25.783592Z",
"structure_string": "Tb2 Cl2 O1\n1.0\n4.168093 0.000000 0.000000\n0.000000 4.168093 0.000000\n0.000000 0.000000 12.792761\nTb Cl O\n2 2 1\ndirect\n0.500000 0.500000 0.162237 Tb\n0.500000 0.500000 0.837763 Tb\n0.500000 0.500000 0.644231 Cl\n0.500000 0.500000 0.355769 Cl\n0.500000 0.500000 0.000000 O\n",
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{
"id": "mp-1342911",
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"structure_string": "Ba2 H2 Pd1 S10 O34\n1.0\n9.144681 0.000000 0.000000\n-0.331324 9.491984 0.000000\n-1.121316 -4.754054 8.302680\nBa H Pd S O\n2 2 1 10 34\ndirect\n0.737279 0.296347 0.913184 Ba\n0.262721 0.703653 0.086816 Ba\n0.576316 0.840715 0.566662 H\n0.423684 0.159285 0.433338 H\n0.000000 0.000000 0.500000 Pd\n0.642550 0.847701 0.270994 S\n0.357450 0.152299 0.729006 S\n0.700873 0.501727 0.404885 S\n0.299127 0.498273 0.595115 S\n0.927408 0.379169 0.291764 S\n0.072592 0.620831 0.708236 S\n0.866213 0.963968 0.792707 S\n0.133787 0.036032 0.207293 S\n0.612814 0.751062 0.824289 S\n0.387186 0.248938 0.175711 S\n0.505287 0.827119 0.188472 O\n0.494713 0.172881 0.811528 O\n0.636747 0.826817 0.428778 O\n0.363253 0.173183 0.571222 O\n0.732354 0.976729 0.173160 O\n0.267646 0.023271 0.826840 O\n0.758137 0.680557 0.313954 O\n0.241863 0.319443 0.686046 O\n0.583299 0.478834 0.303631 O\n0.416701 0.521166 0.696369 O\n0.682505 0.458067 0.566072 O\n0.317495 0.541933 0.433928 O\n0.849459 0.402268 0.430678 O\n0.150541 0.597732 0.569322 O\n0.809172 0.344619 0.198403 O\n0.190828 0.655381 0.801597 O\n0.007073 0.523975 0.211203 O\n0.992927 0.476025 0.788797 O\n0.032061 0.240650 0.409637 O\n0.967939 0.759350 0.590363 O\n0.836502 0.009903 0.618389 O\n0.163498 0.990097 0.381611 O\n0.866225 0.101386 0.817491 O\n0.133775 0.898614 0.182509 O\n0.979493 0.837451 0.888107 O\n0.020507 0.162549 0.111893 O\n0.705171 0.885638 0.853920 O\n0.294829 0.114362 0.146080 O\n0.530195 0.851554 0.650723 O\n0.469805 0.148446 0.349277 O\n0.508641 0.708049 0.933359 O\n0.491359 0.291951 0.066641 O\n0.712514 0.629774 0.837247 O\n0.287486 0.370226 0.162753 O\n",
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{
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{
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{
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"structure_string": "Ca16 Pb4 N16\n1.0\n11.960465 0.000000 0.000000\n0.000000 3.596470 0.000000\n0.000000 0.000000 16.133000\nCa Pb N\n16 4 16\ndirect\n0.130038 0.250000 0.206079 Ca\n0.630038 0.250000 0.293921 Ca\n0.869962 0.750000 0.793921 Ca\n0.369962 0.750000 0.706079 Ca\n0.902018 0.250000 0.071146 Ca\n0.402018 0.250000 0.428854 Ca\n0.097982 0.750000 0.928854 Ca\n0.597982 0.750000 0.571146 Ca\n0.360678 0.250000 0.869245 Ca\n0.860678 0.250000 0.630755 Ca\n0.639322 0.750000 0.130755 Ca\n0.139322 0.750000 0.369245 Ca\n0.114279 0.250000 0.750483 Ca\n0.614279 0.250000 0.749517 Ca\n0.885721 0.750000 0.249517 Ca\n0.385721 0.750000 0.250483 Ca\n0.403651 0.250000 0.068719 Pb\n0.903651 0.250000 0.431281 Pb\n0.596349 0.750000 0.931281 Pb\n0.096349 0.750000 0.568719 Pb\n0.766472 0.250000 0.184244 N\n0.266472 0.250000 0.315756 N\n0.233528 0.750000 0.815756 N\n0.733528 0.750000 0.684244 N\n0.981465 0.250000 0.861654 N\n0.481465 0.250000 0.638346 N\n0.018535 0.750000 0.138346 N\n0.518535 0.750000 0.361654 N\n0.946566 0.250000 0.936347 N\n0.446566 0.250000 0.563653 N\n0.053434 0.750000 0.063653 N\n0.553434 0.750000 0.436347 N\n0.005942 0.250000 0.316074 N\n0.505942 0.250000 0.183926 N\n0.994058 0.750000 0.683926 N\n0.494058 0.750000 0.816074 N\n",
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{
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"structure_string": "Cu1 Ni1 Pd1\n1.0\n1.329594 -2.302925 0.000000\n1.329594 2.302925 0.000000\n0.000000 0.000000 6.352823\nCu Ni Pd\n1 1 1\ndirect\n0.000000 0.000000 0.012732 Cu\n0.666667 0.333333 0.322274 Ni\n0.333333 0.666667 0.664993 Pd\n",
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"updated_at": "2021-11-28T01:35:06.194000Z",
"spacegroup": 156
},
{
"id": "mp-1245715",
"created_at": "2022-09-04T14:40:27.478947Z",
"structure_string": "Cr6 Ga4 N8\n1.0\n6.838786 1.109725 0.764637\n-4.117540 5.261719 0.000000\n0.611543 0.478560 5.067728\nCr Ga N\n6 4 8\ndirect\n0.151227 0.964596 0.872580 Cr\n0.848773 0.813370 0.627420 Cr\n0.848773 0.035404 0.127420 Cr\n0.151227 0.186630 0.372580 Cr\n0.000000 0.555477 0.750000 Cr\n0.000000 0.444523 0.250000 Cr\n0.602283 0.159046 0.732251 Ga\n0.397717 0.556764 0.767749 Ga\n0.397717 0.840954 0.267749 Ga\n0.602283 0.443236 0.232251 Ga\n0.185099 0.941522 0.499029 N\n0.814901 0.756422 0.000971 N\n0.814901 0.058478 0.500971 N\n0.185099 0.243578 0.999029 N\n0.807437 0.286945 0.000682 N\n0.192563 0.479507 0.499318 N\n0.192563 0.713055 0.999318 N\n0.807437 0.520493 0.500682 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"N"
],
"chemical_system": "Cr-Ga-N",
"density": 5.791410689385265,
"density_atomic": 0.08931008678983082,
"volume": 201.5449838533753,
"volume_molar": 6.742957012427518,
"formula_full": "Cr6 Ga4 N8",
"formula_reduced": "Cr3(GaN2)2",
"formula_anonymous": "A2B3C4",
"energy": -141.56048518,
"energy_per_atom": -7.864471398888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.67248518,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5683444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.791000Z",
"spacegroup": 15
}
]
}