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{
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{
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{
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{
"id": "mp-1221346",
"created_at": "2022-09-04T14:40:22.430382Z",
"structure_string": "Na4 Nd8 N2 Cl18 O2\n1.0\n11.389475 0.000000 0.000000\n0.000000 8.180887 0.000000\n0.000000 2.768693 9.030893\nNa Nd N Cl O\n4 8 2 18 2\ndirect\n0.990177 0.770825 0.429632 Na\n0.490177 0.229175 0.570368 Na\n0.008322 0.228175 0.570870 Na\n0.508322 0.771825 0.429130 Na\n0.248037 0.387264 0.218840 Nd\n0.748037 0.612736 0.781160 Nd\n0.049313 0.715718 0.950577 Nd\n0.549313 0.284282 0.049423 Nd\n0.959633 0.278647 0.050877 Nd\n0.459633 0.721353 0.949123 Nd\n0.247787 0.403910 0.829210 Nd\n0.747787 0.596090 0.170790 Nd\n0.125896 0.438705 0.014722 N\n0.625896 0.561295 0.985278 N\n0.250261 0.767496 0.743392 Cl\n0.750261 0.232504 0.256608 Cl\n0.995336 0.493532 0.301940 Cl\n0.495336 0.506468 0.698060 Cl\n0.001359 0.506491 0.697452 Cl\n0.501359 0.493509 0.302548 Cl\n0.247619 0.362251 0.532148 Cl\n0.747619 0.637749 0.467852 Cl\n0.403151 0.111577 0.878642 Cl\n0.903151 0.888423 0.121358 Cl\n0.596880 0.891666 0.124152 Cl\n0.096880 0.108334 0.875848 Cl\n0.089088 0.095958 0.315057 Cl\n0.589088 0.904042 0.684943 Cl\n0.909519 0.900281 0.689307 Cl\n0.409519 0.099719 0.310693 Cl\n0.250404 0.747424 0.138842 Cl\n0.750404 0.252576 0.861158 Cl\n0.877220 0.559838 0.985454 O\n0.377220 0.440162 0.014546 O\n",
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"updated_at": "2021-11-28T01:34:54.145000Z",
"spacegroup": 4
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{
"id": "mp-1097177",
"created_at": "2022-09-04T14:40:20.481144Z",
"structure_string": "Ti2 Ga1 Mo1\n1.0\n-4.823942 5.061305 7.058305\n4.823942 -5.061305 7.058305\n4.823942 5.061305 -7.058305\nTi Ga Mo\n2 1 1\ndirect\n0.000000 0.278123 0.278123 Ti\n0.000000 0.721877 0.721877 Ti\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Mo\n",
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{
"id": "mp-766419",
"created_at": "2022-09-04T14:40:23.208904Z",
"structure_string": "Li4 Cr8 P8 O32\n1.0\n10.857831 0.000000 0.000000\n0.000000 5.642316 0.000000\n0.000000 0.416418 10.249544\nLi Cr P O\n4 8 8 32\ndirect\n0.874687 0.880015 0.903546 Li\n0.625313 0.880015 0.403546 Li\n0.374687 0.119985 0.596454 Li\n0.125313 0.119985 0.096454 Li\n0.098630 0.869365 0.732644 Cr\n0.401370 0.869365 0.232644 Cr\n0.628312 0.660729 0.983304 Cr\n0.871688 0.660729 0.483304 Cr\n0.128312 0.339271 0.516696 Cr\n0.371688 0.339271 0.016696 Cr\n0.598630 0.130635 0.767356 Cr\n0.901370 0.130635 0.267356 Cr\n0.359684 0.881792 0.911564 P\n0.140316 0.881792 0.411564 P\n0.607281 0.637991 0.661358 P\n0.892719 0.637991 0.161358 P\n0.107281 0.362009 0.838642 P\n0.392719 0.362009 0.338642 P\n0.859684 0.118208 0.588436 P\n0.640316 0.118208 0.088436 P\n0.192016 0.940223 0.549290 O\n0.935699 0.891576 0.632599 O\n0.307984 0.940223 0.049290 O\n0.564301 0.891576 0.132599 O\n0.528446 0.874941 0.647544 O\n0.262965 0.835645 0.809176 O\n0.971554 0.874941 0.147544 O\n0.237035 0.835645 0.309176 O\n0.445783 0.664702 0.927241 O\n0.054217 0.664702 0.427241 O\n0.680016 0.645497 0.791717 O\n0.819984 0.645497 0.291717 O\n0.694754 0.641000 0.542078 O\n0.026724 0.591626 0.837215 O\n0.805246 0.641000 0.042078 O\n0.473276 0.591626 0.337215 O\n0.526724 0.408374 0.662785 O\n0.194754 0.359000 0.957922 O\n0.973276 0.408374 0.162785 O\n0.305246 0.359000 0.457922 O\n0.180016 0.354503 0.708283 O\n0.319984 0.354503 0.208283 O\n0.945783 0.335298 0.572759 O\n0.554217 0.335298 0.072759 O\n0.762965 0.164355 0.690824 O\n0.028446 0.125059 0.852456 O\n0.737035 0.164355 0.190824 O\n0.471554 0.125059 0.352456 O\n0.435699 0.108424 0.867401 O\n0.692016 0.059777 0.950710 O\n0.064301 0.108424 0.367401 O\n0.807984 0.059777 0.450710 O\n",
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{
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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",
"nsites": 94,
"nelements": 3,
"elements": [
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"La",
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],
"chemical_system": "Ba-I-La",
"density": 5.123165654213792,
"density_atomic": 0.02370036985468648,
"volume": 3966.1828307465235,
"volume_molar": 25.409480092181724,
"formula_full": "Ba18 La10 I66",
"formula_reduced": "Ba9La5I33",
"formula_anonymous": "A5B9C33",
"energy": -365.45434207,
"energy_per_atom": -3.887812149680851,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.44034207,
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"updated_at": "2021-11-28T01:34:54.135000Z",
"spacegroup": 2
},
{
"id": "mp-1017302",
"created_at": "2022-09-04T14:40:30.927022Z",
"structure_string": "Na2 Mg12 Ga2\n1.0\n5.131056 0.000000 0.000000\n0.000000 6.413884 0.000000\n0.000000 0.000000 11.101291\nNa Mg Ga\n2 12 2\ndirect\n0.000000 0.500000 0.330806 Na\n0.000000 0.000000 0.830806 Na\n0.000000 0.255169 0.084123 Mg\n0.000000 0.744831 0.084123 Mg\n0.000000 0.500000 0.834502 Mg\n0.500000 0.253822 0.917303 Mg\n0.500000 0.746178 0.917303 Mg\n0.500000 0.500000 0.667155 Mg\n0.000000 0.755169 0.584123 Mg\n0.000000 0.244831 0.584123 Mg\n0.000000 0.000000 0.334502 Mg\n0.500000 0.753822 0.417303 Mg\n0.500000 0.246178 0.417303 Mg\n0.500000 0.000000 0.167155 Mg\n0.500000 0.500000 0.164685 Ga\n0.500000 0.000000 0.664685 Ga\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ga-Mg-Na",
"density": 2.1684230103453617,
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"volume": 365.34346440208856,
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"formula_full": "Na2 Mg12 Ga2",
"formula_reduced": "NaMg6Ga",
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"updated_at": "2021-11-28T01:34:54.134000Z",
"spacegroup": 38
},
{
"id": "mp-1021906",
"created_at": "2022-09-04T14:40:35.119768Z",
"structure_string": "Mg12 Ni2 C2\n1.0\n3.668770 0.000000 0.000000\n0.000000 7.501604 0.000000\n0.000000 0.000000 10.470646\nMg Ni C\n12 2 2\ndirect\n0.000000 0.678261 0.108936 Mg\n0.000000 0.321739 0.108936 Mg\n0.000000 0.500000 0.848110 Mg\n0.500000 0.817661 0.840778 Mg\n0.500000 0.182339 0.840778 Mg\n0.500000 0.500000 0.626174 Mg\n0.000000 0.178261 0.608936 Mg\n0.000000 0.821739 0.608936 Mg\n0.000000 0.000000 0.348110 Mg\n0.500000 0.317661 0.340778 Mg\n0.500000 0.682339 0.340778 Mg\n0.500000 0.000000 0.126174 Mg\n0.000000 0.500000 0.466734 Ni\n0.000000 0.000000 0.966734 Ni\n0.500000 0.500000 0.159556 C\n0.500000 0.000000 0.659556 C\n",
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}
]
}