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{
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{
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{
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"structure_string": "Ba16 Ge32 O80\n1.0\n13.269719 0.000000 0.000000\n0.000000 9.695599 0.000000\n0.000000 0.946841 13.373131\nBa Ge O\n16 32 80\ndirect\n0.753660 0.878792 0.366025 Ba\n0.990396 0.387824 0.131624 Ba\n0.490396 0.612176 0.368376 Ba\n0.486089 0.387013 0.132948 Ba\n0.247546 0.862616 0.384334 Ba\n0.246340 0.121208 0.633975 Ba\n0.752454 0.137384 0.615666 Ba\n0.513911 0.612987 0.867052 Ba\n0.747546 0.137384 0.115666 Ba\n0.013911 0.387013 0.632948 Ba\n0.009604 0.612176 0.868376 Ba\n0.509604 0.387824 0.631624 Ba\n0.746340 0.878792 0.866025 Ba\n0.252454 0.862616 0.884334 Ba\n0.253660 0.121208 0.133975 Ba\n0.986089 0.612987 0.367052 Ba\n0.500184 0.012487 0.761391 Ge\n0.393549 0.749810 0.613373 Ge\n0.367898 0.240708 0.879628 Ge\n0.632102 0.759292 0.120372 Ge\n0.131115 0.240240 0.908597 Ge\n0.254571 0.474300 0.516858 Ge\n0.867898 0.759292 0.620372 Ge\n0.893549 0.250190 0.886627 Ge\n0.348482 0.735469 0.108399 Ge\n0.132102 0.240708 0.379628 Ge\n0.726565 0.480614 0.239477 Ge\n0.151518 0.735469 0.608399 Ge\n0.745429 0.525700 0.483142 Ge\n0.848482 0.264531 0.391601 Ge\n0.000000 0.000000 0.000000 Ge\n0.499816 0.987513 0.238609 Ge\n0.226565 0.519386 0.260523 Ge\n0.754571 0.525700 0.983142 Ge\n0.651518 0.264531 0.891601 Ge\n0.000184 0.987513 0.738609 Ge\n0.868885 0.759760 0.091403 Ge\n0.999816 0.012487 0.261391 Ge\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.773435 0.480614 0.739477 Ge\n0.368885 0.240240 0.408597 Ge\n0.245429 0.474300 0.016858 Ge\n0.273435 0.519386 0.760523 Ge\n0.631115 0.759760 0.591403 Ge\n0.500000 0.000000 0.000000 Ge\n0.606451 0.250190 0.386627 Ge\n0.106451 0.749810 0.113373 Ge\n0.350458 0.327637 0.518399 O\n0.649542 0.672363 0.481601 O\n0.052495 0.822760 0.987555 O\n0.652971 0.385584 0.989481 O\n0.632156 0.413459 0.446737 O\n0.289661 0.518653 0.379649 O\n0.650715 0.665372 0.005603 O\n0.507487 0.102504 0.127743 O\n0.971880 0.688649 0.162107 O\n0.857381 0.362173 0.278395 O\n0.850458 0.672363 0.981601 O\n0.262493 0.219468 0.331815 O\n0.125412 0.067589 0.963730 O\n0.232824 0.417742 0.658585 O\n0.058559 0.945443 0.150146 O\n0.040912 0.827112 0.570881 O\n0.367844 0.586541 0.553263 O\n0.459088 0.827112 0.070881 O\n0.736655 0.162792 0.411884 O\n0.762493 0.780532 0.168185 O\n0.415660 0.156852 0.764455 O\n0.552495 0.177240 0.512445 O\n0.732824 0.582258 0.841415 O\n0.263345 0.837208 0.588116 O\n0.847752 0.318467 0.756354 O\n0.447505 0.822760 0.487555 O\n0.152248 0.681533 0.243646 O\n0.584340 0.843148 0.235545 O\n0.870490 0.931662 0.535128 O\n0.084340 0.156852 0.264455 O\n0.625412 0.932411 0.536270 O\n0.149542 0.327637 0.018399 O\n0.847029 0.385584 0.489481 O\n0.028120 0.311351 0.837893 O\n0.142619 0.637827 0.721605 O\n0.374588 0.067589 0.463730 O\n0.789661 0.481347 0.120351 O\n0.737507 0.780532 0.668185 O\n0.540912 0.172888 0.929119 O\n0.007487 0.897496 0.372257 O\n0.941441 0.054557 0.849854 O\n0.347752 0.681533 0.743646 O\n0.629510 0.931662 0.035128 O\n0.349285 0.334628 0.994397 O\n0.767176 0.582258 0.341415 O\n0.236655 0.837208 0.088116 O\n0.992513 0.102504 0.627743 O\n0.528120 0.688649 0.662107 O\n0.915660 0.843148 0.735545 O\n0.441441 0.945443 0.650146 O\n0.710339 0.481347 0.620351 O\n0.492513 0.897496 0.872257 O\n0.237507 0.219468 0.831815 O\n0.849285 0.665372 0.505603 O\n0.867844 0.413459 0.946737 O\n0.471880 0.311351 0.337893 O\n0.210339 0.518653 0.879649 O\n0.152971 0.614416 0.510519 O\n0.347029 0.614416 0.010519 O\n0.642619 0.362173 0.778395 O\n0.874588 0.932411 0.036270 O\n0.652248 0.318467 0.256354 O\n0.357381 0.637827 0.221605 O\n0.558559 0.054557 0.349854 O\n0.626118 0.051948 0.745346 O\n0.370490 0.068338 0.964872 O\n0.947505 0.177240 0.012445 O\n0.889448 0.585907 0.697255 O\n0.267176 0.417742 0.158585 O\n0.110552 0.414093 0.302745 O\n0.389448 0.414093 0.802745 O\n0.126118 0.948052 0.754654 O\n0.129510 0.068338 0.464872 O\n0.959088 0.172888 0.429119 O\n0.610552 0.585907 0.197255 O\n0.873882 0.051948 0.245346 O\n0.763345 0.162792 0.911884 O\n0.373882 0.948052 0.254654 O\n0.150715 0.334628 0.494397 O\n0.132156 0.586541 0.053263 O\n",
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{
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{
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{
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"structure_string": "Ca16 Mn16 N32\n1.0\n5.408033 0.000000 0.000000\n0.000000 10.462277 0.000000\n0.000000 0.000000 14.822722\nCa Mn N\n16 16 32\ndirect\n0.724735 0.014434 0.431586 Ca\n0.224735 0.485566 0.568414 Ca\n0.275265 0.514434 0.068414 Ca\n0.775265 0.985566 0.931586 Ca\n0.275265 0.985566 0.568414 Ca\n0.775265 0.514434 0.431586 Ca\n0.724735 0.485566 0.931586 Ca\n0.224735 0.014434 0.068414 Ca\n0.900353 0.280095 0.310933 Ca\n0.400353 0.219905 0.689067 Ca\n0.099647 0.780095 0.189067 Ca\n0.599647 0.719905 0.810933 Ca\n0.099647 0.719905 0.689067 Ca\n0.599647 0.780095 0.310933 Ca\n0.900353 0.219905 0.810933 Ca\n0.400353 0.280095 0.189067 Ca\n0.720310 0.011194 0.188337 Mn\n0.220310 0.488806 0.811663 Mn\n0.279690 0.511194 0.311663 Mn\n0.779690 0.988806 0.688337 Mn\n0.279690 0.988806 0.811663 Mn\n0.779690 0.511194 0.188337 Mn\n0.720310 0.488806 0.688337 Mn\n0.220310 0.011194 0.311663 Mn\n0.847671 0.270443 0.062180 Mn\n0.347671 0.229557 0.937820 Mn\n0.152329 0.770443 0.437820 Mn\n0.652329 0.729557 0.562180 Mn\n0.152329 0.729557 0.937820 Mn\n0.652329 0.770443 0.062180 Mn\n0.847671 0.229557 0.562180 Mn\n0.347671 0.270443 0.437820 Mn\n0.596321 0.463347 0.283838 N\n0.096321 0.036653 0.716162 N\n0.403679 0.963347 0.216162 N\n0.903679 0.536653 0.783838 N\n0.403679 0.536653 0.716162 N\n0.903679 0.963347 0.283838 N\n0.596321 0.036653 0.783838 N\n0.096321 0.463347 0.216162 N\n0.685685 0.275952 0.457166 N\n0.185685 0.224048 0.542834 N\n0.314315 0.775952 0.042834 N\n0.814315 0.724048 0.957166 N\n0.314315 0.724048 0.542834 N\n0.814315 0.775952 0.457166 N\n0.685685 0.224048 0.957166 N\n0.185685 0.275952 0.042834 N\n0.692888 0.425969 0.087322 N\n0.192888 0.074031 0.912678 N\n0.307112 0.925969 0.412678 N\n0.807112 0.574031 0.587322 N\n0.307112 0.574031 0.912678 N\n0.807112 0.925969 0.087322 N\n0.692888 0.074031 0.587322 N\n0.192888 0.425969 0.412678 N\n0.781191 0.174055 0.161796 N\n0.281191 0.325945 0.838204 N\n0.218809 0.674055 0.338204 N\n0.718809 0.825945 0.661796 N\n0.218809 0.825945 0.838204 N\n0.718809 0.674055 0.161796 N\n0.781191 0.325945 0.661796 N\n0.281191 0.174055 0.338204 N\n",
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"elements": [
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],
"chemical_system": "Ca-Mn-N",
"density": 3.8974866313759224,
"density_atomic": 0.07631088025301645,
"volume": 838.6746396818057,
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"formula_full": "Ca16 Mn16 N32",
"formula_reduced": "CaMnN2",
"formula_anonymous": "ABC2",
"energy": -495.96351702,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:45.812000Z",
"spacegroup": 61
},
{
"id": "mp-776091",
"created_at": "2022-09-04T14:48:15.283819Z",
"structure_string": "Li2 La2 Nd2 Sb2 O12\n1.0\n5.615039 0.000000 0.000000\n0.039059 5.793148 0.000000\n0.048601 0.002661 8.044352\nLi La Nd Sb O\n2 2 2 2 12\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.985468 0.051249 0.248700 La\n0.014532 0.948751 0.751300 La\n0.515419 0.554708 0.250996 Nd\n0.484581 0.445292 0.749004 Nd\n0.000000 0.500000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.106056 0.469649 0.261834 O\n0.212578 0.195409 0.951454 O\n0.192691 0.215844 0.556359 O\n0.313788 0.714289 0.942656 O\n0.285960 0.691321 0.553179 O\n0.403074 0.960599 0.238959 O\n0.596926 0.039401 0.761041 O\n0.714040 0.308679 0.446821 O\n0.686212 0.285711 0.057344 O\n0.807309 0.784156 0.443641 O\n0.787422 0.804591 0.048546 O\n0.893944 0.530351 0.738166 O\n",
"nsites": 20,
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"elements": [
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"La",
"Nd",
"Sb",
"O"
],
"chemical_system": "La-Li-Nd-O-Sb",
"density": 6.445427031975861,
"density_atomic": 0.07643134971173654,
"volume": 261.6727308287854,
"volume_molar": 7.879150090522686,
"formula_full": "Li2 La2 Nd2 Sb2 O12",
"formula_reduced": "LiLaNdSbO6",
"formula_anonymous": "ABCDE6",
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"total_magnetization": 6e-06,
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"updated_at": "2021-11-28T01:38:46.507000Z",
"spacegroup": 2
},
{
"id": "mp-676024",
"created_at": "2022-09-04T14:48:16.351273Z",
"structure_string": "Li27 Sb10\n1.0\n11.574613 3.970505 0.000000\n-11.574613 3.970505 0.000000\n0.000000 2.549345 7.534937\nLi Sb\n27 10\ndirect\n0.418364 0.818331 0.643674 Li\n0.800189 0.199811 0.500000 Li\n0.581636 0.181669 0.356326 Li\n0.025603 0.213699 0.617032 Li\n0.933127 0.342812 0.113643 Li\n0.181669 0.581636 0.356326 Li\n0.398280 0.601720 0.500000 Li\n0.645658 0.645658 0.616966 Li\n0.213699 0.025603 0.617032 Li\n0.512477 0.722937 0.118580 Li\n0.786301 0.974397 0.382968 Li\n0.066873 0.657188 0.886357 Li\n0.818331 0.418364 0.643674 Li\n0.657188 0.066873 0.886357 Li\n0.899489 0.100511 0.000000 Li\n0.117533 0.117533 0.144708 Li\n0.601720 0.398280 0.500000 Li\n0.354342 0.354342 0.383034 Li\n0.199811 0.800189 0.500000 Li\n0.277063 0.487523 0.881420 Li\n0.500000 0.500000 0.000000 Li\n0.722937 0.512477 0.118580 Li\n0.974397 0.786301 0.382968 Li\n0.100511 0.899489 0.000000 Li\n0.342812 0.933127 0.113643 Li\n0.882467 0.882467 0.855292 Li\n0.487523 0.277063 0.881420 Li\n0.441187 0.048536 0.735343 Sb\n0.048536 0.441187 0.735343 Sb\n0.951464 0.558813 0.264657 Sb\n0.651022 0.852584 0.751798 Sb\n0.558813 0.951464 0.264657 Sb\n0.260664 0.260664 0.760452 Sb\n0.147416 0.348978 0.248202 Sb\n0.852584 0.651022 0.751798 Sb\n0.739336 0.739336 0.239547 Sb\n0.348978 0.147416 0.248202 Sb\n",
"nsites": 37,
"nelements": 2,
"elements": [
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"Sb"
],
"chemical_system": "Li-Sb",
"density": 3.368726382805603,
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"volume": 692.5670853693371,
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"formula_full": "Li27 Sb10",
"formula_reduced": "Li27Sb10",
"formula_anonymous": "A10B27",
"energy": -117.30236319,
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"updated_at": "2021-11-28T01:38:45.260000Z",
"spacegroup": 12
},
{
"id": "mp-1233107",
"created_at": "2022-09-04T14:48:16.355431Z",
"structure_string": "Ba6 Mg1 Nb2 Ir1 Cl2 O12\n1.0\n6.166315 -0.139006 0.317475\n-3.203588 5.270744 -0.317541\n0.760232 -0.438969 15.460813\nBa Mg Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.327592 0.672384 0.370642 Ba\n0.340148 0.659859 0.785078 Ba\n0.694446 0.305559 0.641866 Ba\n0.633811 0.366205 0.915954 Ba\n0.277133 0.722901 0.033146 Ba\n0.719734 0.280241 0.235189 Ba\n0.468707 0.531258 0.161488 Mg\n0.992904 0.007115 0.815913 Nb\n0.023848 0.976125 0.178831 Nb\n0.989441 0.010571 0.002007 Ir\n0.693098 0.306881 0.436340 Cl\n0.334578 0.665434 0.580192 Cl\n0.149818 0.313323 0.919403 O\n0.319860 0.181084 0.753686 O\n0.200405 0.316679 0.251895 O\n0.818939 0.680161 0.753684 O\n0.833881 0.166141 0.769462 O\n0.798594 0.683206 0.080930 O\n0.183954 0.815995 0.225769 O\n0.316803 0.201373 0.080936 O\n0.849680 0.150345 0.100052 O\n0.686694 0.850220 0.919402 O\n0.683288 0.799578 0.251893 O\n0.141810 0.858195 0.901421 O\n",
"nsites": 24,
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"elements": [
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"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Mg-Nb-O",
"density": 5.006247094994362,
"density_atomic": 0.048587291832885814,
"volume": 493.956322623354,
"volume_molar": 12.394477100540877,
"formula_full": "Ba6 Mg1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6MgNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -171.38639649,
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"updated_at": "2021-11-28T01:38:52.317000Z",
"spacegroup": 8
}
]
}