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{
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{
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"structure_string": "Ba18 La10 I66\n1.0\n13.167730 0.000000 0.000000\n-4.263114 12.504154 0.000000\n-4.280608 -5.924850 24.088375\nBa La I\n18 10 66\ndirect\n0.922266 0.253663 0.928619 Ba\n0.320593 0.094357 0.965476 Ba\n0.473749 0.021172 0.194168 Ba\n0.865700 0.262360 0.338067 Ba\n0.249189 0.127987 0.376920 Ba\n0.678005 0.399123 0.542188 Ba\n0.077653 0.243980 0.566292 Ba\n0.759476 0.359370 0.121655 Ba\n0.138631 0.233005 0.159909 Ba\n0.861369 0.766995 0.840091 Ba\n0.240524 0.640630 0.878345 Ba\n0.922347 0.756020 0.433708 Ba\n0.321995 0.600877 0.457812 Ba\n0.750811 0.872013 0.623080 Ba\n0.134300 0.737640 0.661933 Ba\n0.526251 0.978828 0.805832 Ba\n0.679407 0.905643 0.034524 Ba\n0.077734 0.746337 0.071381 Ba\n0.380978 0.045477 0.585839 La\n0.180353 0.141546 0.765189 La\n0.855745 0.352150 0.733577 La\n0.625056 0.456251 0.925946 La\n0.463174 0.535730 0.686682 La\n0.536826 0.464270 0.313318 La\n0.374944 0.543749 0.074054 La\n0.144255 0.647850 0.266423 La\n0.819647 0.858454 0.234811 La\n0.619022 0.954523 0.414161 La\n0.771527 0.139556 0.784072 I\n0.949643 0.153593 0.675491 I\n0.620874 0.209170 0.919567 I\n0.741427 0.045775 0.194027 I\n0.161398 0.016053 0.637090 I\n0.061075 0.076407 0.873982 I\n0.654333 0.185243 0.627780 I\n0.444926 0.184904 0.739280 I\n0.810522 0.223574 0.475708 I\n0.582098 0.114754 0.338548 I\n0.478754 0.118854 0.474165 I\n0.157903 0.037688 0.487316 I\n0.356008 0.298378 0.879266 I\n0.886246 0.183955 0.060637 I\n0.820299 0.455598 0.855912 I\n0.552560 0.105808 0.072537 I\n0.946556 0.429818 0.627223 I\n0.242277 0.037691 0.093701 I\n0.397058 0.302533 0.589440 I\n0.980255 0.379188 0.225751 I\n0.352187 0.210341 0.263210 I\n0.656982 0.316324 0.240764 I\n0.034328 0.118894 0.274861 I\n0.251828 0.358964 0.711333 I\n0.705367 0.502254 0.693586 I\n0.075351 0.354506 0.822421 I\n0.751475 0.465077 0.405513 I\n0.567753 0.560648 0.821465 I\n0.450775 0.393969 0.424328 I\n0.797893 0.713576 0.969938 I\n0.471540 0.610381 0.964626 I\n0.124825 0.318317 0.437005 I\n0.147031 0.529614 0.983597 I\n0.852969 0.470386 0.016403 I\n0.875175 0.681683 0.562995 I\n0.528460 0.389619 0.035374 I\n0.202107 0.286424 0.030062 I\n0.549225 0.606031 0.575672 I\n0.432247 0.439352 0.178535 I\n0.248525 0.534923 0.594487 I\n0.924649 0.645494 0.177579 I\n0.294633 0.497746 0.306414 I\n0.748172 0.641036 0.288667 I\n0.965672 0.881106 0.725139 I\n0.343018 0.683676 0.759236 I\n0.647813 0.789659 0.736790 I\n0.019745 0.620812 0.774249 I\n0.602942 0.697467 0.410560 I\n0.757723 0.962309 0.906299 I\n0.053444 0.570182 0.372777 I\n0.447440 0.894192 0.927463 I\n0.179701 0.544402 0.144088 I\n0.113754 0.816045 0.939363 I\n0.643992 0.701622 0.120734 I\n0.842097 0.962312 0.512684 I\n0.521246 0.881146 0.525835 I\n0.417902 0.885246 0.661452 I\n0.189478 0.776426 0.524292 I\n0.555074 0.815096 0.260720 I\n0.345667 0.814757 0.372220 I\n0.938925 0.923593 0.126018 I\n0.838602 0.983947 0.362910 I\n0.258573 0.954225 0.805973 I\n0.379126 0.790830 0.080433 I\n0.050357 0.846407 0.324509 I\n0.228473 0.860444 0.215928 I\n",
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"elements": [
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"La",
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"chemical_system": "Ba-I-La",
"density": 5.123165654213792,
"density_atomic": 0.02370036985468648,
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"volume_molar": 25.409480092181724,
"formula_full": "Ba18 La10 I66",
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"updated_at": "2021-11-28T01:34:54.135000Z",
"spacegroup": 2
},
{
"id": "mp-1206316",
"created_at": "2022-09-04T14:40:06.028045Z",
"structure_string": "Nd2 Sb3 Au1\n1.0\n9.810151 0.000000 0.000000\n0.000000 9.810151 0.000000\n0.000000 0.000000 41.152353\nNd Sb Au\n2 3 1\ndirect\n0.500000 0.500000 0.242928 Nd\n0.500000 0.500000 0.757072 Nd\n0.500000 0.500000 0.690963 Sb\n0.500000 0.500000 0.309037 Sb\n0.500000 0.500000 0.000000 Sb\n0.500000 0.500000 0.500000 Au\n",
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"volume": 3960.463878265659,
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"formula_full": "Nd2 Sb3 Au1",
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"updated_at": "2021-11-28T01:34:47.382000Z",
"spacegroup": 123
},
{
"id": "mp-647275",
"created_at": "2022-09-04T14:41:01.179399Z",
"structure_string": "Ba39 Li80 N9\n1.0\n14.420224 0.000000 -6.427724\n-2.865118 14.132726 -6.427724\n0.002777 0.003396 19.395554\nBa Li N\n39 80 9\ndirect\n1.000000 0.821133 1.000000 Ba\n0.073841 0.746584 0.499224 Ba\n0.824318 0.365299 0.910159 Ba\n0.926159 0.247360 0.500776 Ba\n0.086747 0.086747 0.173494 Ba\n0.247360 0.926159 0.500776 Ba\n0.634701 0.914160 0.089841 Ba\n0.906336 0.696565 0.602902 Ba\n0.223829 0.404802 0.628631 Ba\n0.303435 0.303435 0.397098 Ba\n0.365299 0.824318 0.910159 Ba\n0.425383 0.752640 0.499224 Ba\n0.175682 0.455140 0.089841 Ba\n0.558639 0.322551 0.881191 Ba\n0.339724 0.839724 0.679447 Ba\n0.696565 0.906336 0.602902 Ba\n0.160276 0.660276 0.320553 Ba\n0.093664 0.093664 0.397098 Ba\n0.839724 0.339724 0.679447 Ba\n0.322551 0.558639 0.881191 Ba\n0.776171 0.776171 0.371369 Ba\n0.544860 0.085840 0.910159 Ba\n0.085840 0.544860 0.910159 Ba\n0.574617 0.253416 0.500776 Ba\n0.746584 0.073841 0.499224 Ba\n0.000000 0.178867 0.000000 Ba\n0.178867 0.000000 0.000000 Ba\n0.677449 0.677449 0.118809 Ba\n0.914160 0.634701 0.089841 Ba\n0.441361 0.441361 0.118809 Ba\n0.821133 1.000000 1.000000 Ba\n0.660276 0.160276 0.320553 Ba\n0.253416 0.574617 0.500776 Ba\n0.404802 0.223829 0.628631 Ba\n0.752640 0.425383 0.499224 Ba\n0.455140 0.175682 0.089841 Ba\n0.500000 0.500000 0.000000 Ba\n0.913253 0.913253 0.826506 Ba\n0.595198 0.595198 0.371369 Ba\n0.508722 0.508722 0.499983 Li\n0.463986 0.463986 0.622995 Li\n0.877154 0.624125 0.750560 Li\n0.575075 0.806179 0.851399 Li\n0.754567 0.459895 0.081319 Li\n0.315755 0.055825 0.371580 Li\n0.006039 0.474955 0.335434 Li\n0.624125 0.877154 0.750560 Li\n0.474955 0.006039 0.335434 Li\n0.459895 0.754567 0.081319 Li\n0.903547 0.903547 0.174375 Li\n0.332028 0.097824 0.731527 Li\n0.832076 0.974749 0.316828 Li\n0.954779 0.424925 0.148601 Li\n0.045221 0.276324 0.851399 Li\n0.528335 0.688154 0.216489 Li\n0.873405 0.126435 0.750560 Li\n0.723676 0.193821 0.148601 Li\n0.974749 0.832076 0.316828 Li\n0.097824 0.332028 0.731527 Li\n0.025251 0.515248 0.683172 Li\n0.399499 0.633703 0.731527 Li\n0.806179 0.575075 0.851399 Li\n0.139521 0.993961 0.664566 Li\n0.840991 0.536014 0.377005 Li\n0.536014 0.840991 0.377005 Li\n0.167924 0.657921 0.683172 Li\n0.248257 0.785600 0.033857 Li\n0.670605 0.525045 0.664566 Li\n0.366297 0.667972 0.268473 Li\n0.991261 0.991261 0.499983 Li\n0.375875 0.126595 0.249440 Li\n0.932935 0.259284 0.192218 Li\n0.751743 0.751743 0.966143 Li\n0.245433 0.378576 0.918681 Li\n0.329395 0.860479 0.335434 Li\n0.122846 0.873565 0.249440 Li\n0.688154 0.528335 0.216489 Li\n0.491278 0.008739 0.500017 Li\n0.785600 0.248257 0.033857 Li\n0.673248 0.540105 0.918681 Li\n0.126435 0.873405 0.750560 Li\n0.860479 0.329395 0.335434 Li\n0.484752 0.342079 0.316828 Li\n0.657921 0.167924 0.683172 Li\n0.729173 0.096453 0.825625 Li\n0.902176 0.600501 0.268473 Li\n0.259284 0.932935 0.192218 Li\n0.604353 0.604353 0.791110 Li\n0.740716 0.740716 0.807782 Li\n0.193821 0.723676 0.148601 Li\n0.525045 0.670605 0.664566 Li\n0.008739 0.491278 0.500017 Li\n0.067065 0.067065 0.807782 Li\n0.813243 0.395647 0.208890 Li\n0.378576 0.245433 0.918681 Li\n0.944175 0.944175 0.628420 Li\n0.311846 0.311846 0.783511 Li\n0.395647 0.813243 0.208890 Li\n0.993961 0.139521 0.664566 Li\n0.621424 0.326752 0.081319 Li\n0.540105 0.673248 0.918681 Li\n0.276324 0.045221 0.851399 Li\n0.326752 0.621424 0.081319 Li\n0.600501 0.902176 0.268473 Li\n0.515248 0.025251 0.683172 Li\n0.342079 0.484752 0.316828 Li\n0.186757 0.186757 0.791110 Li\n0.471665 0.471665 0.783511 Li\n0.633703 0.399499 0.731527 Li\n0.270827 0.270827 0.174375 Li\n0.214400 0.214400 0.966143 Li\n0.684245 0.684245 0.628420 Li\n0.096453 0.729173 0.825625 Li\n0.667972 0.366297 0.268473 Li\n0.873565 0.122846 0.249440 Li\n0.424925 0.954779 0.148601 Li\n0.159009 0.159009 0.622995 Li\n0.055825 0.315755 0.371580 Li\n0.126595 0.375875 0.249440 Li\n0.500000 0.312857 1.000000 N\n0.591528 0.591528 0.183056 N\n0.312857 0.500000 1.000000 N\n0.687143 0.500000 0.000000 N\n0.250000 0.750000 0.500000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.687143 0.000000 N\n0.750000 0.250000 0.500000 N\n0.408472 0.408472 0.816944 N\n",
"nsites": 128,
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"elements": [
"Ba",
"Li",
"N"
],
"chemical_system": "Ba-Li-N",
"density": 2.535757292665123,
"density_atomic": 0.03237730285578986,
"volume": 3953.386746577331,
"volume_molar": 18.599883958286824,
"formula_full": "Ba39 Li80 N9",
"formula_reduced": "Ba39Li80N9",
"formula_anonymous": "A9B39C80",
"energy": -311.27883285,
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"updated_at": "2021-11-28T01:35:07.977000Z",
"spacegroup": 121
},
{
"id": "mp-1197952",
"created_at": "2022-09-04T14:42:55.029577Z",
"structure_string": "Tb40 Ir8 Br72\n1.0\n13.056371 -0.000000 0.000000\n0.000000 13.056371 0.000000\n-6.528186 -6.528186 23.173487\nTb Ir Br\n40 8 72\ndirect\n0.352783 0.506820 0.421881 Tb\n0.069098 0.415060 0.421881 Tb\n0.006820 0.569098 0.921881 Tb\n0.915060 0.852783 0.921881 Tb\n0.647217 0.493180 0.578119 Tb\n0.930902 0.584940 0.578119 Tb\n0.993180 0.430902 0.078119 Tb\n0.084940 0.147217 0.078119 Tb\n0.477336 0.359137 0.310800 Tb\n0.833463 0.451662 0.310800 Tb\n0.859137 0.333463 0.810800 Tb\n0.951662 0.977336 0.810800 Tb\n0.522664 0.640863 0.689200 Tb\n0.166537 0.548338 0.689200 Tb\n0.140863 0.666537 0.189200 Tb\n0.048338 0.022664 0.189200 Tb\n0.390545 0.628089 0.307488 Tb\n0.916944 0.179400 0.307488 Tb\n0.128089 0.416944 0.807488 Tb\n0.679400 0.890545 0.807488 Tb\n0.609455 0.371911 0.692512 Tb\n0.083056 0.820600 0.692512 Tb\n0.871911 0.583056 0.192512 Tb\n0.320600 0.109455 0.192512 Tb\n0.108140 0.570171 0.317299 Tb\n0.209159 0.247128 0.317299 Tb\n0.070171 0.709159 0.817299 Tb\n0.747128 0.608140 0.817299 Tb\n0.891860 0.429829 0.682701 Tb\n0.790841 0.752872 0.682701 Tb\n0.929829 0.290841 0.182701 Tb\n0.252872 0.391860 0.182701 Tb\n0.564236 0.917253 0.432555 Tb\n0.868319 0.015301 0.432555 Tb\n0.417253 0.368319 0.932555 Tb\n0.515301 0.064236 0.932555 Tb\n0.435764 0.082747 0.567445 Tb\n0.131681 0.984699 0.567445 Tb\n0.582747 0.631681 0.067445 Tb\n0.484699 0.935764 0.067445 Tb\n0.283676 0.443342 0.304555 Ir\n0.020879 0.361213 0.304555 Ir\n0.943342 0.520879 0.804555 Ir\n0.861213 0.783676 0.804555 Ir\n0.716324 0.556658 0.695445 Ir\n0.979121 0.638787 0.695445 Ir\n0.056658 0.479121 0.195445 Ir\n0.138787 0.216324 0.195445 Ir\n0.272570 0.325289 0.450739 Br\n0.178169 0.625450 0.450739 Br\n0.825289 0.678169 0.950739 Br\n0.125450 0.772570 0.950739 Br\n0.727430 0.674711 0.549261 Br\n0.821831 0.374550 0.549261 Br\n0.174711 0.321831 0.049261 Br\n0.874550 0.227430 0.049261 Br\n0.459145 0.281191 0.187576 Br\n0.728431 0.406384 0.187576 Br\n0.781192 0.228431 0.687576 Br\n0.906384 0.959145 0.687576 Br\n0.540855 0.718808 0.812424 Br\n0.271569 0.593616 0.812424 Br\n0.218808 0.771569 0.312424 Br\n0.093616 0.040855 0.312424 Br\n0.354541 0.607601 0.185085 Br\n0.830544 0.077484 0.185085 Br\n0.107601 0.330544 0.685085 Br\n0.577484 0.854541 0.685085 Br\n0.645459 0.392399 0.814915 Br\n0.169456 0.922516 0.814915 Br\n0.892399 0.669456 0.314915 Br\n0.422516 0.145459 0.314915 Br\n0.553896 0.414906 0.437408 Br\n0.883512 0.522502 0.437408 Br\n0.914906 0.383512 0.937408 Br\n0.022502 0.053896 0.937408 Br\n0.446104 0.585094 0.562592 Br\n0.116488 0.477498 0.562592 Br\n0.085094 0.616488 0.062592 Br\n0.977498 0.946104 0.062592 Br\n0.600863 0.543831 0.315092 Br\n0.714229 0.271261 0.315092 Br\n0.043831 0.214229 0.815092 Br\n0.771261 0.100863 0.815092 Br\n0.399137 0.456169 0.684908 Br\n0.285771 0.728739 0.684908 Br\n0.956169 0.785771 0.184908 Br\n0.228739 0.899137 0.184908 Br\n0.462448 0.715934 0.433403 Br\n0.970954 0.217469 0.433403 Br\n0.215934 0.470954 0.933403 Br\n0.717469 0.962448 0.933403 Br\n0.537552 0.284066 0.566597 Br\n0.029046 0.782531 0.566597 Br\n0.784066 0.529046 0.066597 Br\n0.282531 0.037552 0.066597 Br\n0.504848 0.836243 0.315432 Br\n0.810584 0.979188 0.315432 Br\n0.336243 0.310584 0.815432 Br\n0.479188 0.004848 0.815432 Br\n0.495152 0.163757 0.684568 Br\n0.189416 0.020812 0.684568 Br\n0.663757 0.689416 0.184568 Br\n0.520812 0.995152 0.184568 Br\n0.673483 0.106685 0.438372 Br\n0.764888 0.831687 0.438372 Br\n0.606685 0.264888 0.938372 Br\n0.331687 0.173483 0.938372 Br\n0.326517 0.893315 0.561628 Br\n0.235112 0.168313 0.561628 Br\n0.393315 0.735112 0.061628 Br\n0.668313 0.826517 0.061628 Br\n0.382977 0.028103 0.443700 Br\n0.060723 0.915597 0.443700 Br\n0.528103 0.560723 0.943700 Br\n0.415597 0.882977 0.943700 Br\n0.617023 0.971897 0.556300 Br\n0.939277 0.084403 0.556300 Br\n0.471897 0.439277 0.056300 Br\n0.584403 0.117023 0.056300 Br\n",
"nsites": 120,
"nelements": 3,
"elements": [
"Tb",
"Ir",
"Br"
],
"chemical_system": "Br-Ir-Tb",
"density": 5.736891064250034,
"density_atomic": 0.030377000833953994,
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"id": "mp-1206433",
"created_at": "2022-09-04T14:39:18.201421Z",
"structure_string": "Cd1 Cl6\n1.0\n5.208224 -8.259297 0.000000\n5.208224 8.259297 0.000000\n0.000000 0.000000 45.651971\nCd Cl\n1 6\ndirect\n0.000000 0.000000 0.000000 Cd\n0.000000 0.000000 0.249987 Cl\n0.000000 0.000000 0.750013 Cl\n0.256217 0.009898 0.000000 Cl\n0.743784 0.990102 0.000000 Cl\n0.009898 0.256216 0.000000 Cl\n0.990102 0.743784 0.000000 Cl\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Cd",
"Cl"
],
"chemical_system": "Cd-Cl",
"density": 0.13746196236731428,
"density_atomic": 0.0017822793437850986,
"volume": 3927.554916915447,
"volume_molar": 337.88983646135614,
"formula_full": "Cd1 Cl6",
"formula_reduced": "CdCl6",
"formula_anonymous": "AB6",
"energy": -13.424655690000002,
"energy_per_atom": -1.917807955714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.74065569,
"band_gap": 0.6686999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9719953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.529000Z",
"spacegroup": 65
}
]
}