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{
"id": "mp-1198112",
"created_at": "2022-09-04T14:45:17.846747Z",
"structure_string": "Nb16 P16 Cl96 O32\n1.0\n0.002549 0.000000 15.108651\n17.574050 0.000000 -0.880731\n0.000000 17.733861 0.000000\nNb P Cl O\n16 16 96 32\ndirect\n0.041068 0.349858 0.506085 Nb\n0.458932 0.650142 0.006085 Nb\n0.958932 0.650142 0.493915 Nb\n0.541068 0.349858 0.993915 Nb\n0.872763 0.464531 0.390313 Nb\n0.627237 0.535469 0.890313 Nb\n0.127237 0.535469 0.609687 Nb\n0.372763 0.464531 0.109687 Nb\n0.063179 0.148962 0.986633 Nb\n0.436821 0.851038 0.486633 Nb\n0.936821 0.851038 0.013367 Nb\n0.563179 0.148962 0.513367 Nb\n0.847498 0.048485 0.068630 Nb\n0.652502 0.951515 0.568630 Nb\n0.152502 0.951515 0.931370 Nb\n0.347498 0.048485 0.431370 Nb\n0.963456 0.180833 0.389138 P\n0.536544 0.819167 0.889138 P\n0.036544 0.819167 0.610862 P\n0.463456 0.180833 0.110862 P\n0.762479 0.602282 0.267604 P\n0.737521 0.397718 0.767604 P\n0.237521 0.397718 0.732396 P\n0.262479 0.602282 0.232396 P\n0.978352 0.338505 0.038200 P\n0.521648 0.661495 0.538200 P\n0.021648 0.661495 0.961800 P\n0.478352 0.338505 0.461800 P\n0.681374 0.935592 0.183395 P\n0.818626 0.064408 0.683395 P\n0.318626 0.064408 0.816605 P\n0.181374 0.935592 0.316605 P\n0.923425 0.319129 0.589662 Cl\n0.576575 0.680871 0.089662 Cl\n0.076575 0.680871 0.410338 Cl\n0.423425 0.319129 0.910338 Cl\n0.130217 0.362643 0.396020 Cl\n0.369783 0.637357 0.896020 Cl\n0.869783 0.637357 0.603980 Cl\n0.630217 0.362643 0.103980 Cl\n0.133603 0.261342 0.560854 Cl\n0.366397 0.738658 0.060854 Cl\n0.866397 0.738658 0.439146 Cl\n0.633603 0.261342 0.939146 Cl\n0.010187 0.198681 0.285704 Cl\n0.489813 0.801319 0.785704 Cl\n0.989813 0.801319 0.714296 Cl\n0.510187 0.198681 0.214296 Cl\n0.836302 0.150018 0.377670 Cl\n0.663698 0.849982 0.877670 Cl\n0.163698 0.849982 0.622330 Cl\n0.336302 0.150018 0.122330 Cl\n0.021235 0.088574 0.427007 Cl\n0.478765 0.911426 0.927007 Cl\n0.978765 0.911426 0.572993 Cl\n0.521235 0.088574 0.072993 Cl\n0.973554 0.501670 0.292727 Cl\n0.526446 0.498330 0.792727 Cl\n0.026446 0.498330 0.707273 Cl\n0.473554 0.501670 0.207273 Cl\n0.754757 0.462387 0.478029 Cl\n0.745243 0.537613 0.978029 Cl\n0.245243 0.537613 0.521971 Cl\n0.254757 0.462387 0.021971 Cl\n0.799320 0.373298 0.312868 Cl\n0.700680 0.626702 0.812868 Cl\n0.200680 0.626702 0.687132 Cl\n0.299320 0.373298 0.187132 Cl\n0.858899 0.676920 0.235939 Cl\n0.641101 0.323080 0.735939 Cl\n0.141101 0.323080 0.764061 Cl\n0.358899 0.676920 0.264061 Cl\n0.659568 0.664361 0.291965 Cl\n0.840432 0.335639 0.791965 Cl\n0.340432 0.335639 0.708035 Cl\n0.159568 0.664361 0.208035 Cl\n0.729545 0.544111 0.175409 Cl\n0.770455 0.455889 0.675409 Cl\n0.270455 0.455889 0.824591 Cl\n0.229545 0.544111 0.324591 Cl\n0.986810 0.170964 0.872567 Cl\n0.513190 0.829036 0.372567 Cl\n0.013190 0.829036 0.127433 Cl\n0.486810 0.170964 0.627433 Cl\n0.106861 0.151686 0.115809 Cl\n0.393139 0.848314 0.615809 Cl\n0.893139 0.848314 0.884191 Cl\n0.606861 0.151686 0.384191 Cl\n0.182315 0.233242 0.954482 Cl\n0.317685 0.766758 0.454482 Cl\n0.817685 0.766758 0.045518 Cl\n0.682315 0.233242 0.545518 Cl\n0.015078 0.403694 0.950221 Cl\n0.484922 0.596306 0.450221 Cl\n0.984922 0.596306 0.049779 Cl\n0.515078 0.403694 0.549779 Cl\n0.853378 0.360612 0.058844 Cl\n0.646622 0.639388 0.558844 Cl\n0.146622 0.639388 0.941156 Cl\n0.353378 0.360612 0.441156 Cl\n0.047469 0.378982 0.126023 Cl\n0.452531 0.621018 0.626023 Cl\n0.952531 0.621018 0.873977 Cl\n0.547469 0.378982 0.373977 Cl\n0.909906 0.021737 0.187782 Cl\n0.590094 0.978263 0.687782 Cl\n0.090094 0.978263 0.812218 Cl\n0.409906 0.021737 0.312218 Cl\n0.758214 0.040313 0.959636 Cl\n0.741786 0.959687 0.459636 Cl\n0.241786 0.959687 0.040364 Cl\n0.258214 0.040313 0.540364 Cl\n0.775523 0.152294 0.117508 Cl\n0.724477 0.847706 0.617508 Cl\n0.224477 0.847706 0.882492 Cl\n0.275523 0.152294 0.382492 Cl\n0.647941 0.007681 0.263221 Cl\n0.852059 0.992319 0.763221 Cl\n0.352059 0.992319 0.736779 Cl\n0.147941 0.007681 0.236779 Cl\n0.751029 0.858546 0.236024 Cl\n0.748971 0.141454 0.736024 Cl\n0.248971 0.141454 0.763976 Cl\n0.251029 0.858546 0.263976 Cl\n0.568781 0.880730 0.152181 Cl\n0.931219 0.119270 0.652181 Cl\n0.431219 0.119270 0.847819 Cl\n0.068781 0.880730 0.347819 Cl\n0.978339 0.246530 0.440673 O\n0.521661 0.753470 0.940673 O\n0.021661 0.753470 0.559327 O\n0.478339 0.246530 0.059327 O\n0.785732 0.553924 0.332510 O\n0.714268 0.446076 0.832510 O\n0.214268 0.446076 0.667490 O\n0.285732 0.553924 0.167490 O\n0.916391 0.565490 0.445158 O\n0.583609 0.434510 0.945158 O\n0.083609 0.434510 0.554842 O\n0.416391 0.565490 0.054842 O\n0.945951 0.404434 0.441457 O\n0.554049 0.595566 0.941457 O\n0.054049 0.595566 0.558543 O\n0.445951 0.404434 0.058543 O\n0.990013 0.256621 0.023708 O\n0.509987 0.743379 0.523708 O\n0.009987 0.743379 0.976292 O\n0.490013 0.256621 0.476292 O\n0.727521 0.971960 0.117672 O\n0.772479 0.028040 0.617672 O\n0.272479 0.028040 0.882328 O\n0.227521 0.971960 0.382328 O\n0.888164 0.939109 0.039569 O\n0.611836 0.060891 0.539569 O\n0.111836 0.060891 0.960431 O\n0.388164 0.939109 0.460431 O\n0.943764 0.098495 0.027415 O\n0.556236 0.901505 0.527415 O\n0.056236 0.901505 0.972585 O\n0.443764 0.098495 0.472585 O\n",
"nsites": 160,
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"elements": [
"Nb",
"P",
"Cl",
"O"
],
"chemical_system": "Cl-Nb-O-P",
"density": 2.0797746905960763,
"density_atomic": 0.03397938103399481,
"volume": 4708.737920797537,
"volume_molar": 17.722926600620315,
"formula_full": "Nb16 P16 Cl96 O32",
"formula_reduced": "NbP(Cl3O)2",
"formula_anonymous": "ABC2D6",
"energy": -885.55690344,
"energy_per_atom": -5.5347306465,
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"band_gap": 2.6726,
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"total_magnetization": 0.0120248,
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"updated_at": "2021-11-28T01:36:54.875000Z",
"spacegroup": 14
},
{
"id": "mp-768598",
"created_at": "2022-09-04T14:45:18.449021Z",
"structure_string": "Na8 Ni4 C4 S4 O28\n1.0\n0.161389 0.000048 5.254145\n9.004788 6.682338 0.044898\n-9.004663 6.682174 -0.044799\nNa Ni C S O\n8 4 4 4 28\ndirect\n0.230735 0.605801 0.391804 Na\n0.230766 0.105781 0.891783 Na\n0.230719 0.358226 0.144217 Na\n0.230787 0.858181 0.644181 Na\n0.769283 0.641767 0.855764 Na\n0.769194 0.141807 0.355794 Na\n0.769279 0.394193 0.608181 Na\n0.769195 0.894209 0.108208 Na\n0.777654 0.052274 0.697900 Ni\n0.222407 0.947824 0.302227 Ni\n0.777333 0.552256 0.197731 Ni\n0.222749 0.447775 0.802305 Ni\n0.722334 0.417271 0.332741 C\n0.722379 0.917184 0.832761 C\n0.277665 0.582726 0.667243 C\n0.277584 0.082813 0.167209 C\n0.723891 0.336763 0.913235 S\n0.723795 0.836800 0.413234 S\n0.276110 0.663257 0.086773 S\n0.276223 0.163201 0.586779 S\n0.310036 0.151912 0.098073 O\n0.310039 0.651842 0.598138 O\n0.689954 0.848067 0.901932 O\n0.689933 0.348136 0.401856 O\n0.947182 0.446738 0.303266 O\n0.947262 0.946633 0.803373 O\n0.052826 0.553242 0.696742 O\n0.052715 0.053367 0.196626 O\n0.531293 0.467014 0.282935 O\n0.531361 0.966977 0.783001 O\n0.468726 0.532983 0.717052 O\n0.468647 0.033028 0.216998 O\n0.157462 0.588962 0.161087 O\n0.157597 0.088954 0.661101 O\n0.842567 0.411026 0.838900 O\n0.842382 0.911043 0.338883 O\n0.438461 0.347936 0.902123 O\n0.438294 0.848046 0.402080 O\n0.561555 0.652052 0.097875 O\n0.561663 0.151940 0.597899 O\n0.805202 0.203766 0.866218 O\n0.805050 0.703786 0.366136 O\n0.805379 0.383792 0.046214 O\n0.805387 0.883807 0.546209 O\n0.194640 0.616187 0.953776 O\n0.194587 0.116202 0.453794 O\n0.194783 0.796248 0.133791 O\n0.194933 0.296205 0.633852 O\n",
"nsites": 48,
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"elements": [
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],
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"formula_full": "Na8 Ni4 C4 S4 O28",
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"energy": -319.01923531,
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"updated_at": "2021-11-28T01:37:00.148000Z",
"spacegroup": 11
},
{
"id": "mp-13831",
"created_at": "2022-09-04T14:45:58.328706Z",
"structure_string": "Ba8 Cd8 Ge8 S32\n1.0\n0.000000 10.820119 11.121099\n6.474414 0.000000 11.121099\n6.474414 10.820119 0.000000\nBa Cd Ge S\n8 8 8 32\ndirect\n0.248623 0.748325 0.243426 Ba\n0.759627 0.243426 0.748325 Ba\n0.006574 0.490373 0.001377 Ba\n0.501675 0.001377 0.490373 Ba\n0.259417 0.740583 0.740583 Ba\n0.509417 0.990583 0.990583 Ba\n0.748599 0.251401 0.251401 Ba\n0.998599 0.501401 0.501401 Ba\n0.487459 0.264570 0.734299 Cd\n0.513672 0.734299 0.264570 Cd\n0.515701 0.736328 0.762541 Cd\n0.985430 0.762541 0.736328 Cd\n0.920269 0.828942 0.230647 Cd\n0.020143 0.230647 0.828942 Cd\n0.019353 0.229857 0.329731 Cd\n0.421058 0.329731 0.229857 Cd\n0.349501 0.400443 0.515011 Ge\n0.735045 0.515011 0.400443 Ge\n0.734989 0.514955 0.900499 Ge\n0.849557 0.900499 0.514955 Ge\n0.237348 0.013228 0.983080 Ge\n0.766344 0.983080 0.013228 Ge\n0.266920 0.483656 0.012652 Ge\n0.236772 0.012652 0.483656 Ge\n0.942867 0.967159 0.320404 S\n0.769569 0.320404 0.967159 S\n0.929596 0.480431 0.307133 S\n0.282841 0.307133 0.480431 S\n0.427724 0.983652 0.802417 S\n0.786207 0.802417 0.983652 S\n0.447583 0.463793 0.822276 S\n0.266348 0.822276 0.463793 S\n0.085429 0.665062 0.017063 S\n0.232445 0.017063 0.665062 S\n0.232937 0.017555 0.164571 S\n0.584938 0.164571 0.017555 S\n0.025233 0.724937 0.521920 S\n0.727910 0.521920 0.724937 S\n0.728080 0.522090 0.224767 S\n0.525063 0.224767 0.522090 S\n0.205025 0.542318 0.707730 S\n0.544927 0.707730 0.542318 S\n0.542270 0.705073 0.044975 S\n0.707682 0.044975 0.705073 S\n0.225257 0.522917 0.205842 S\n0.045984 0.205842 0.522917 S\n0.044158 0.204016 0.024743 S\n0.727083 0.024743 0.204016 S\n0.947733 0.961010 0.821845 S\n0.269412 0.821845 0.961010 S\n0.428155 0.980588 0.302267 S\n0.288990 0.302267 0.980588 S\n0.780970 0.807869 0.482900 S\n0.928261 0.482900 0.807869 S\n0.767100 0.321739 0.469030 S\n0.442131 0.469030 0.321739 S\n",
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"formula_full": "Ba8 Cd8 Ge8 S32",
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"updated_at": "2021-11-28T01:37:14.033000Z",
"spacegroup": 43
},
{
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"created_at": "2022-09-04T14:43:41.485061Z",
"structure_string": "Zr1 Pb1 O3\n1.0\n2.980697 -3.066983 0.000000\n2.980697 3.066983 0.000000\n0.000000 0.000000 4.176356\nZr Pb O\n1 1 3\ndirect\n0.506883 0.493117 0.500000 Zr\n0.945022 0.054978 0.000000 Pb\n0.032034 0.436846 0.500000 O\n0.563154 0.967966 0.500000 O\n0.559906 0.440094 0.000000 O\n",
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],
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"formula_full": "Zr1 Pb1 O3",
"formula_reduced": "ZrPbO3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:36:12.432000Z",
"spacegroup": 38
},
{
"id": "mp-1079788",
"created_at": "2022-09-04T14:39:30.128486Z",
"structure_string": "Sr4 S1 O3\n1.0\n5.485531 0.000000 0.000000\n0.000000 5.485531 0.000000\n0.000000 0.000000 5.485531\nSr S O\n4 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "Sr4 S1 O3",
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"updated_at": "2021-11-28T01:34:34.884000Z",
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},
{
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},
{
"id": "mp-555117",
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}
]
}