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{
"id": "mp-978967",
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{
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{
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"structure_string": "Nd2 Co2 Si4\n1.0\n2.082271 -8.168146 0.000000\n2.082271 8.168146 0.000000\n0.000000 0.000000 4.070035\nNd Co Si\n2 2 4\ndirect\n0.106832 0.893168 0.250000 Nd\n0.893168 0.106832 0.750000 Nd\n0.681961 0.318039 0.750000 Co\n0.318039 0.681961 0.250000 Co\n0.750298 0.249702 0.250000 Si\n0.249702 0.750298 0.750000 Si\n0.543591 0.456409 0.750000 Si\n0.456409 0.543591 0.250000 Si\n",
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"formula_full": "Nd2 Co2 Si4",
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"spacegroup": 63
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{
"id": "mp-1027916",
"created_at": "2022-09-04T14:44:01.437082Z",
"structure_string": "Te2 Mo3 W1 S6\n1.0\n1.636838 -2.835086 0.000000\n1.636838 2.835086 0.000000\n0.000000 0.000000 38.689246\nTe Mo W S\n2 3 1 6\ndirect\n0.000000 0.000000 0.709195 Te\n0.000000 0.000000 0.609742 Te\n0.000000 0.000000 0.093461 Mo\n0.333333 0.666667 0.282088 Mo\n0.333333 0.666667 0.659473 Mo\n0.000000 0.000000 0.467926 W\n0.000000 0.000000 0.321844 S\n0.333333 0.666667 0.053708 S\n0.333333 0.666667 0.427979 S\n0.333333 0.666667 0.133202 S\n0.333333 0.666667 0.507871 S\n0.000000 0.000000 0.242261 S\n",
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"formula_full": "Te2 Mo3 W1 S6",
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{
"id": "mp-1101094",
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"structure_string": "Cs2 Ce1 Cl6\n1.0\n3.885718 -6.730261 0.000000\n3.885718 6.730261 0.000000\n0.000000 0.000000 6.175994\nCs Ce Cl\n2 1 6\ndirect\n0.333333 0.666667 0.253218 Cs\n0.666667 0.333333 0.746782 Cs\n0.000000 0.000000 0.000000 Ce\n0.163475 0.326951 0.763094 Cl\n0.163475 0.836525 0.763094 Cl\n0.673049 0.836525 0.763094 Cl\n0.836525 0.673049 0.236906 Cl\n0.836525 0.163475 0.236906 Cl\n0.326951 0.163475 0.236906 Cl\n",
"nsites": 9,
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{
"id": "mp-1043579",
"created_at": "2022-09-04T14:44:01.313526Z",
"structure_string": "Zn2 Sb4 P4 O20\n1.0\n0.000000 6.264369 8.112342\n3.965260 0.000000 8.112342\n3.965260 6.264369 0.000000\nZn Sb P O\n2 4 4 20\ndirect\n0.964701 0.535299 0.535299 Zn\n0.714701 0.285299 0.285299 Zn\n0.339282 0.367142 0.901352 Sb\n0.392224 0.901352 0.367142 Sb\n0.882858 0.910718 0.857776 Sb\n0.348648 0.857776 0.910718 Sb\n0.935318 0.435983 0.027030 P\n0.814017 0.314682 0.648332 P\n0.601668 0.027030 0.435983 P\n0.222970 0.648332 0.314682 P\n0.445992 0.231719 0.610460 O\n0.325575 0.856242 0.660611 O\n0.431157 0.536330 0.298237 O\n0.639540 0.538171 0.804008 O\n0.751046 0.042247 0.232037 O\n0.454119 0.065599 0.375514 O\n0.393758 0.924425 0.092428 O\n0.157572 0.660611 0.856242 O\n0.589389 0.092428 0.924425 O\n0.207753 0.498954 0.275330 O\n0.711829 0.610460 0.231719 O\n0.017963 0.275330 0.498954 O\n0.974670 0.232037 0.042247 O\n0.184401 0.795881 0.145232 O\n0.104768 0.375514 0.065599 O\n0.874486 0.145232 0.795881 O\n0.951763 0.515724 0.818843 O\n0.734276 0.298237 0.536330 O\n0.018281 0.804008 0.538171 O\n0.713670 0.818843 0.515724 O\n",
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"formula_full": "Zn2 Sb4 P4 O20",
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{
"id": "mp-1187135",
"created_at": "2022-09-04T14:44:01.316395Z",
"structure_string": "Sr6 P2\n1.0\n3.767061 -6.524740 0.000000\n3.767061 6.524740 0.000000\n0.000000 0.000000 5.480464\nSr P\n6 2\ndirect\n0.179300 0.358601 0.250000 Sr\n0.641399 0.820700 0.250000 Sr\n0.179300 0.820700 0.250000 Sr\n0.820700 0.641399 0.750000 Sr\n0.358601 0.179300 0.750000 Sr\n0.820700 0.179300 0.750000 Sr\n0.333333 0.666667 0.750000 P\n0.666667 0.333333 0.250000 P\n",
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"volume": 269.4096751358251,
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{
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"structure_string": "Ta4 Bi4 O20\n1.0\n9.818657 0.000000 0.000000\n0.000000 5.483949 0.000000\n0.000000 4.285974 8.111335\nTa Bi O\n4 4 20\ndirect\n0.410955 0.237425 0.009525 Ta\n0.589045 0.762575 0.990475 Ta\n0.910955 0.762575 0.490475 Ta\n0.089045 0.237425 0.509525 Ta\n0.894374 0.987866 0.869788 Bi\n0.105626 0.012134 0.130212 Bi\n0.605626 0.987866 0.369788 Bi\n0.394374 0.012134 0.630212 Bi\n0.944631 0.908477 0.645193 O\n0.984778 0.367311 0.651650 O\n0.809518 0.099420 0.321103 O\n0.421253 0.809579 0.480032 O\n0.733212 0.627662 0.524697 O\n0.766788 0.627662 0.024697 O\n0.515222 0.367311 0.151650 O\n0.484778 0.632689 0.848350 O\n0.578747 0.190421 0.519968 O\n0.444631 0.091523 0.854807 O\n0.266788 0.372338 0.475303 O\n0.055369 0.091523 0.354807 O\n0.555369 0.908477 0.145193 O\n0.233212 0.372338 0.975303 O\n0.921253 0.190421 0.019968 O\n0.078747 0.809579 0.980032 O\n0.190482 0.900580 0.678897 O\n0.015222 0.632689 0.348350 O\n0.309518 0.900580 0.178897 O\n0.690482 0.099420 0.821103 O\n",
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{
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"structure_string": "Ce3 Mg3\n1.0\n1.580463 -2.737442 0.000000\n1.580463 2.737442 0.000000\n0.000000 0.000000 17.111840\nCe Mg\n3 3\ndirect\n0.666667 0.333333 0.000000 Ce\n0.000000 0.000000 0.825253 Ce\n0.000000 0.000000 0.174747 Ce\n0.666667 0.333333 0.654827 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.345173 Mg\n",
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{
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"structure_string": "Mg6 Cr1 Fe1 O8\n1.0\n8.550187 0.000000 0.000000\n0.000000 4.308803 0.000000\n0.000000 0.000000 4.308803\nMg Cr Fe O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250695 0.000000 0.500000 Mg\n0.749305 0.000000 0.500000 Mg\n0.250695 0.500000 0.000000 Mg\n0.749305 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Fe\n0.259678 0.000000 0.000000 O\n0.740322 0.000000 0.000000 O\n0.247410 0.500000 0.500000 O\n0.752590 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
"id": "mp-1204540",
"created_at": "2022-09-04T14:43:53.233823Z",
"structure_string": "Ca3 Cd3 N12 O36\n1.0\n3.798866 -6.579828 0.000000\n3.798866 6.579828 0.000000\n0.000000 0.000000 18.283462\nCa Cd N O\n3 3 12 36\ndirect\n0.000000 0.510871 0.833333 Ca\n0.489129 0.489129 0.500000 Ca\n0.510871 0.000000 0.166667 Ca\n0.985920 0.985920 0.000000 Cd\n0.014080 0.000000 0.666667 Cd\n0.000000 0.014080 0.333333 Cd\n0.253860 0.947276 0.892430 N\n0.052724 0.306583 0.559097 N\n0.693417 0.746140 0.225764 N\n0.947276 0.253860 0.107570 N\n0.306583 0.052724 0.440903 N\n0.746140 0.693417 0.774236 N\n0.784804 0.098626 0.894158 N\n0.901374 0.686178 0.560824 N\n0.313822 0.215196 0.227491 N\n0.098626 0.784804 0.105842 N\n0.686178 0.901374 0.439176 N\n0.215196 0.313822 0.772509 N\n0.316073 0.116609 0.918202 O\n0.883391 0.199464 0.584869 O\n0.800536 0.683927 0.251535 O\n0.116609 0.316073 0.081798 O\n0.199464 0.883391 0.415131 O\n0.683927 0.800536 0.748465 O\n0.082125 0.802589 0.915780 O\n0.197411 0.279536 0.582447 O\n0.720464 0.917875 0.249114 O\n0.802589 0.082125 0.084220 O\n0.279536 0.197411 0.417553 O\n0.917875 0.720464 0.750886 O\n0.704328 0.919824 0.919088 O\n0.080176 0.784504 0.585755 O\n0.215496 0.295672 0.252421 O\n0.919824 0.704328 0.080912 O\n0.784504 0.080176 0.414245 O\n0.295672 0.215496 0.747579 O\n0.960856 0.234557 0.920588 O\n0.765443 0.726299 0.587255 O\n0.273701 0.039144 0.253922 O\n0.234557 0.960856 0.079412 O\n0.726299 0.765443 0.412745 O\n0.039144 0.273701 0.746078 O\n0.292234 0.804535 0.779668 O\n0.195465 0.487699 0.446334 O\n0.512301 0.707766 0.113001 O\n0.804535 0.292234 0.220332 O\n0.487699 0.195465 0.553666 O\n0.707766 0.512301 0.886999 O\n0.294408 0.445426 0.821691 O\n0.554574 0.848982 0.488358 O\n0.151018 0.705592 0.155024 O\n0.445426 0.294408 0.178309 O\n0.848982 0.554574 0.511642 O\n0.705592 0.151018 0.844976 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ca",
"Cd",
"N",
"O"
],
"chemical_system": "Ca-Cd-N-O",
"density": 2.1828568366134666,
"density_atomic": 0.05907950051610214,
"volume": 914.0226225386297,
"volume_molar": 10.19328313102218,
"formula_full": "Ca3 Cd3 N12 O36",
"formula_reduced": "CaCd(NO3)4",
"formula_anonymous": "ABC4D12",
"energy": -332.64062926,
"energy_per_atom": -6.160011652962964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.90862926,
"band_gap": 0.9696,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0079265,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:23.977000Z",
"spacegroup": 154
}
]
}