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{
"id": "mp-1019593",
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"structure_string": "Ce8 P32 O96\n1.0\n15.106413 7.000430 0.000000\n-15.106413 7.000430 0.000000\n0.000000 0.014144 9.137812\nCe P O\n8 32 96\ndirect\n0.069459 0.930541 0.250000 Ce\n0.930541 0.069459 0.750000 Ce\n0.059521 0.420908 0.250365 Ce\n0.579092 0.940479 0.249635 Ce\n0.940479 0.579092 0.749635 Ce\n0.420908 0.059521 0.750365 Ce\n0.568151 0.431849 0.250000 Ce\n0.431849 0.568151 0.750000 Ce\n0.846902 0.364933 0.011942 P\n0.635067 0.153098 0.488058 P\n0.153098 0.635067 0.988058 P\n0.364933 0.846902 0.511942 P\n0.348094 0.865665 0.027449 P\n0.134335 0.651906 0.472551 P\n0.651907 0.134335 0.972551 P\n0.865665 0.348094 0.527449 P\n0.137157 0.150433 0.017050 P\n0.849567 0.862843 0.482950 P\n0.862843 0.849567 0.982950 P\n0.150433 0.137157 0.517050 P\n0.633027 0.655557 0.022126 P\n0.344443 0.366973 0.477874 P\n0.366973 0.344443 0.977874 P\n0.655557 0.633027 0.522126 P\n0.016476 0.330329 0.639865 P\n0.669671 0.983524 0.860135 P\n0.983524 0.669671 0.360135 P\n0.330329 0.016476 0.139865 P\n0.515541 0.829257 0.633449 P\n0.170743 0.484459 0.866551 P\n0.484459 0.170743 0.366551 P\n0.829257 0.515541 0.133449 P\n0.326521 0.516489 0.361880 P\n0.483511 0.673479 0.138120 P\n0.673479 0.483511 0.638120 P\n0.516489 0.326521 0.861880 P\n0.833453 0.015028 0.365151 P\n0.984972 0.166547 0.134849 P\n0.166547 0.984972 0.634849 P\n0.015028 0.833453 0.865151 P\n0.260358 0.741595 0.048352 O\n0.258405 0.739642 0.451648 O\n0.739642 0.258405 0.951648 O\n0.741595 0.260358 0.548352 O\n0.432157 0.080199 0.244109 O\n0.919801 0.567843 0.255891 O\n0.567843 0.919801 0.755891 O\n0.080199 0.432157 0.744109 O\n0.928509 0.071491 0.250000 O\n0.071491 0.928509 0.750000 O\n0.424598 0.575402 0.250000 O\n0.575402 0.424598 0.750000 O\n0.702929 0.597104 0.632681 O\n0.402896 0.297071 0.867319 O\n0.297071 0.402896 0.367319 O\n0.597104 0.702929 0.132681 O\n0.195565 0.097470 0.624738 O\n0.902530 0.804435 0.875262 O\n0.804435 0.902530 0.375262 O\n0.097470 0.195565 0.124738 O\n0.199208 0.597327 0.878163 O\n0.402673 0.800792 0.621837 O\n0.800792 0.402673 0.121837 O\n0.597327 0.199208 0.378163 O\n0.696983 0.095907 0.862372 O\n0.904093 0.303017 0.637628 O\n0.303017 0.904093 0.137628 O\n0.095907 0.696983 0.362372 O\n0.242481 0.259272 0.956579 O\n0.740728 0.757519 0.543421 O\n0.757519 0.740728 0.043421 O\n0.259272 0.242481 0.456579 O\n0.898405 0.438587 0.882622 O\n0.561413 0.101595 0.617378 O\n0.101595 0.561413 0.117378 O\n0.438587 0.898405 0.382622 O\n0.089579 0.655704 0.909187 O\n0.344296 0.910421 0.590813 O\n0.910421 0.344296 0.090813 O\n0.655704 0.089579 0.409187 O\n0.350151 0.900759 0.875002 O\n0.099241 0.649849 0.624998 O\n0.649849 0.099241 0.124998 O\n0.900759 0.350151 0.375002 O\n0.448148 0.894016 0.083933 O\n0.105984 0.551852 0.416067 O\n0.551852 0.105984 0.916067 O\n0.894016 0.448148 0.583933 O\n0.903735 0.937605 0.610781 O\n0.062395 0.096265 0.889219 O\n0.096265 0.062395 0.389219 O\n0.937605 0.903735 0.110781 O\n0.910073 0.840429 0.398879 O\n0.159571 0.089926 0.101121 O\n0.089926 0.159571 0.601121 O\n0.840429 0.910074 0.898879 O\n0.345537 0.399885 0.631520 O\n0.600115 0.654463 0.868480 O\n0.654463 0.600115 0.368480 O\n0.399885 0.345537 0.131520 O\n0.446376 0.399524 0.419395 O\n0.600476 0.553624 0.080605 O\n0.553624 0.600476 0.580605 O\n0.399524 0.446376 0.919395 O\n0.065158 0.360135 0.490557 O\n0.639865 0.934842 0.009443 O\n0.934842 0.639865 0.509443 O\n0.360135 0.065158 0.990557 O\n0.758721 0.000738 0.779746 O\n0.999262 0.241279 0.720254 O\n0.241279 0.999262 0.220254 O\n0.000738 0.758721 0.279746 O\n0.574082 0.871432 0.491613 O\n0.128568 0.425918 0.008387 O\n0.425918 0.128568 0.508387 O\n0.871432 0.574082 0.991613 O\n0.263577 0.502056 0.798694 O\n0.497944 0.736423 0.701306 O\n0.736423 0.497944 0.201306 O\n0.502056 0.263577 0.298694 O\n0.567973 0.362689 0.009324 O\n0.637311 0.432027 0.490676 O\n0.432027 0.637311 0.990676 O\n0.362689 0.567973 0.509324 O\n0.763374 0.498846 0.711907 O\n0.501154 0.236626 0.788093 O\n0.236626 0.501154 0.288093 O\n0.498846 0.763374 0.211907 O\n0.070580 0.870265 0.009743 O\n0.129735 0.929420 0.490257 O\n0.929420 0.129735 0.990257 O\n0.870265 0.070580 0.509743 O\n0.257332 0.002778 0.709334 O\n0.997222 0.742668 0.790666 O\n0.742668 0.997222 0.290666 O\n0.002778 0.257332 0.209334 O\n",
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"formula_full": "Ce8 P32 O96",
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{
"id": "mp-2109",
"created_at": "2022-09-04T14:47:45.122809Z",
"structure_string": "Ce2 Pt4\n1.0\n0.000000 3.885372 3.885372\n3.885372 0.000000 3.885372\n3.885372 3.885372 0.000000\nCe Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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{
"id": "mp-1203977",
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"structure_string": "V4 Zn4 Pb4 O20\n1.0\n0.000000 -6.103522 0.000000\n-7.753292 0.000000 0.000000\n0.000000 0.000000 -9.404902\nV Zn Pb O\n4 4 4 20\ndirect\n0.250000 0.637139 0.687325 V\n0.250000 0.137139 0.812675 V\n0.750000 0.362861 0.312675 V\n0.750000 0.862861 0.187325 V\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.750000 0.371575 0.680738 Pb\n0.750000 0.871575 0.819262 Pb\n0.250000 0.628425 0.319262 Pb\n0.250000 0.128425 0.180738 Pb\n0.495115 0.627759 0.791201 O\n0.004885 0.127759 0.708799 O\n0.995115 0.372241 0.208799 O\n0.504885 0.872241 0.291201 O\n0.504885 0.372241 0.208799 O\n0.995115 0.872241 0.291201 O\n0.004885 0.627759 0.791201 O\n0.495115 0.127759 0.708799 O\n0.250000 0.458269 0.584680 O\n0.250000 0.958269 0.915320 O\n0.750000 0.541731 0.415320 O\n0.750000 0.041731 0.084680 O\n0.250000 0.814162 0.568925 O\n0.250000 0.314162 0.931075 O\n0.750000 0.185838 0.431075 O\n0.750000 0.685838 0.068925 O\n0.750000 0.867138 0.572267 O\n0.750000 0.367138 0.927733 O\n0.250000 0.132862 0.427733 O\n0.250000 0.632862 0.072267 O\n",
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{
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"structure_string": "Li4 Nb12 O32\n1.0\n5.101936 0.000000 0.000000\n0.000000 7.632271 0.000000\n0.000000 4.569848 14.902043\nLi Nb O\n4 12 32\ndirect\n0.758817 0.260999 0.079386 Li\n0.741183 0.260999 0.579386 Li\n0.241183 0.739001 0.920614 Li\n0.258817 0.739001 0.420614 Li\n0.738933 0.518745 0.834768 Nb\n0.238933 0.481255 0.665232 Nb\n0.261067 0.481255 0.165232 Nb\n0.761067 0.518745 0.334768 Nb\n0.242934 0.248674 0.925564 Nb\n0.742934 0.751326 0.574436 Nb\n0.757066 0.751326 0.074436 Nb\n0.257066 0.248674 0.425564 Nb\n0.730617 0.008884 0.831305 Nb\n0.230617 0.991116 0.668695 Nb\n0.269383 0.991116 0.168695 Nb\n0.769383 0.008884 0.331305 Nb\n0.420317 0.039828 0.898876 O\n0.920317 0.960172 0.601124 O\n0.579683 0.960172 0.101124 O\n0.079683 0.039828 0.398876 O\n0.565419 0.351638 0.950289 O\n0.065419 0.648362 0.549711 O\n0.434581 0.648362 0.049711 O\n0.934581 0.351638 0.450289 O\n0.917090 0.218600 0.845282 O\n0.582910 0.218600 0.345282 O\n0.082910 0.781400 0.154718 O\n0.417090 0.781400 0.654718 O\n0.932355 0.085274 0.217998 O\n0.432355 0.914726 0.282002 O\n0.067645 0.914726 0.782002 O\n0.567645 0.085274 0.717998 O\n0.901147 0.735952 0.345289 O\n0.401147 0.264048 0.154711 O\n0.098853 0.264048 0.654711 O\n0.598853 0.735952 0.845289 O\n0.085884 0.416594 0.283040 O\n0.585884 0.583406 0.216960 O\n0.914116 0.583406 0.716960 O\n0.414116 0.416594 0.783040 O\n0.605347 0.851660 0.460730 O\n0.105347 0.148340 0.039270 O\n0.394653 0.148340 0.539270 O\n0.894653 0.851660 0.960730 O\n0.439545 0.498785 0.401048 O\n0.939545 0.501215 0.098952 O\n0.560455 0.501215 0.598952 O\n0.060455 0.498785 0.901048 O\n",
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{
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{
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"structure_string": "Nb4 Ga1 Se8\n1.0\n0.000000 5.277679 5.277679\n5.277679 0.000000 5.277679\n5.277679 5.277679 0.000000\nNb Ga Se\n4 1 8\ndirect\n0.397239 0.397239 0.808283 Nb\n0.397239 0.808283 0.397239 Nb\n0.808283 0.397239 0.397239 Nb\n0.397239 0.397239 0.397239 Nb\n0.000000 0.000000 0.000000 Ga\n0.135205 0.135205 0.594384 Se\n0.135205 0.594384 0.135205 Se\n0.594384 0.135205 0.135205 Se\n0.634733 0.634733 0.634733 Se\n0.095801 0.634733 0.634733 Se\n0.634733 0.095801 0.634733 Se\n0.634733 0.634733 0.095801 Se\n0.135205 0.135205 0.135205 Se\n",
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{
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],
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"density": 3.262258289199478,
"density_atomic": 0.09216841662295785,
"volume": 130.196442986425,
"volume_molar": 6.533844217629719,
"formula_full": "Li2 Sc2 F8",
"formula_reduced": "LiScF4",
"formula_anonymous": "ABC4",
"energy": -78.42493361,
"energy_per_atom": -6.535411134166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.72893361,
"band_gap": 6.1137,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:31.143000Z",
"spacegroup": 88
}
]
}