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{
"id": "mp-1202621",
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"structure_string": "K12 B4 P12 H12 O48\n1.0\n3.795863 12.702424 0.000000\n-3.795863 12.702424 0.000000\n0.000000 6.959964 12.615178\nK B P H O\n12 4 12 12 48\ndirect\n0.725690 0.739089 0.588365 K\n0.260911 0.274310 0.911635 K\n0.274310 0.260911 0.411635 K\n0.739089 0.725690 0.088365 K\n0.998822 0.904526 0.155325 K\n0.095474 0.001178 0.344675 K\n0.001178 0.095474 0.844675 K\n0.904526 0.998822 0.655325 K\n0.790839 0.421202 0.038631 K\n0.578798 0.209161 0.461369 K\n0.209161 0.578798 0.961369 K\n0.421202 0.790839 0.538631 K\n0.100499 0.560317 0.660728 B\n0.439683 0.899501 0.839272 B\n0.899501 0.439683 0.339272 B\n0.560317 0.100499 0.160728 B\n0.734228 0.780635 0.311658 P\n0.219365 0.265772 0.188342 P\n0.265772 0.219365 0.688342 P\n0.780635 0.734228 0.811658 P\n0.025505 0.761069 0.458144 P\n0.238931 0.974495 0.041856 P\n0.974495 0.238931 0.541856 P\n0.761069 0.025505 0.958144 P\n0.675104 0.477021 0.304529 P\n0.522979 0.324896 0.195471 P\n0.324896 0.522979 0.695471 P\n0.477021 0.675104 0.804529 P\n0.528320 0.561588 0.965148 H\n0.438412 0.471680 0.534852 H\n0.471680 0.438412 0.034852 H\n0.561588 0.528320 0.465148 H\n0.908938 0.731261 0.366312 H\n0.268739 0.091062 0.133688 H\n0.091062 0.268739 0.633688 H\n0.731261 0.908938 0.866312 H\n0.269666 0.580627 0.334253 H\n0.419373 0.730334 0.165747 H\n0.730334 0.419373 0.665747 H\n0.580627 0.269666 0.834253 H\n0.610962 0.519256 0.897442 O\n0.480744 0.389038 0.602558 O\n0.389038 0.480744 0.102558 O\n0.519256 0.610962 0.397442 O\n0.919591 0.934799 0.991867 O\n0.065201 0.080409 0.508133 O\n0.080409 0.065201 0.008133 O\n0.934799 0.919591 0.491867 O\n0.922565 0.669162 0.327298 O\n0.330838 0.077435 0.172702 O\n0.077435 0.330838 0.672702 O\n0.669162 0.922565 0.827298 O\n0.887705 0.579504 0.900984 O\n0.420496 0.112295 0.599016 O\n0.112295 0.420496 0.099016 O\n0.579504 0.887705 0.400984 O\n0.187511 0.696490 0.360827 O\n0.303510 0.812489 0.139173 O\n0.812489 0.303510 0.639173 O\n0.696490 0.187511 0.860827 O\n0.718247 0.319309 0.337899 O\n0.680691 0.281753 0.162101 O\n0.281753 0.680691 0.662101 O\n0.319309 0.718247 0.837899 O\n0.900042 0.691335 0.697599 O\n0.308665 0.099958 0.802401 O\n0.099958 0.308665 0.302401 O\n0.691335 0.900042 0.197599 O\n0.780678 0.635293 0.294983 O\n0.364707 0.219322 0.205017 O\n0.219322 0.364707 0.705017 O\n0.635293 0.780678 0.794983 O\n0.137297 0.577314 0.544528 O\n0.422686 0.862703 0.955472 O\n0.862703 0.422686 0.455472 O\n0.577314 0.137297 0.044528 O\n0.857993 0.391608 0.301919 O\n0.608392 0.142007 0.198081 O\n0.142007 0.608392 0.698081 O\n0.391608 0.857993 0.801919 O\n0.609497 0.597900 0.701865 O\n0.402100 0.390503 0.798135 O\n0.390503 0.402100 0.298135 O\n0.597900 0.609497 0.201865 O\n0.810898 0.890379 0.926432 O\n0.109621 0.189102 0.573568 O\n0.189102 0.109621 0.073568 O\n0.890379 0.810898 0.426432 O\n",
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"formula_full": "K12 B4 P12 H12 O48",
"formula_reduced": "K3BP3(HO4)3",
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"updated_at": "2021-11-28T01:39:56.015000Z",
"spacegroup": 15
},
{
"id": "mp-567365",
"created_at": "2022-09-04T14:48:31.165602Z",
"structure_string": "Kr2\n1.0\n2.210190 -3.828161 0.000000\n2.210190 3.828161 0.000000\n0.000000 0.000000 7.360347\nKr\n2\ndirect\n0.333333 0.666667 0.250000 Kr\n0.666667 0.333333 0.750000 Kr\n",
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},
{
"id": "mp-1224220",
"created_at": "2022-09-04T14:48:29.928493Z",
"structure_string": "K1 Na1 V6 Pb8 O24\n1.0\n5.145750 -8.912701 0.000000\n5.145750 8.912701 0.000000\n0.000000 0.000000 7.490634\nK Na V Pb O\n1 1 6 8 24\ndirect\n0.333333 0.666667 0.487501 K\n0.000000 0.000000 0.011554 Na\n0.274583 0.315654 0.753943 V\n0.041071 0.725417 0.753943 V\n0.684346 0.958929 0.753943 V\n0.057250 0.347367 0.249905 V\n0.290118 0.942750 0.249905 V\n0.652633 0.709882 0.249905 V\n0.665412 0.076619 0.248558 Pb\n0.411208 0.334588 0.248558 Pb\n0.923381 0.588792 0.248558 Pb\n0.669975 0.591244 0.750946 Pb\n0.921269 0.330025 0.750946 Pb\n0.408756 0.078731 0.750946 Pb\n0.333333 0.666667 0.975137 Pb\n0.000000 0.000000 0.475229 Pb\n0.173946 0.745869 0.246272 O\n0.571923 0.826054 0.246272 O\n0.254131 0.428077 0.246272 O\n0.157753 0.922855 0.751475 O\n0.765103 0.842247 0.751475 O\n0.077145 0.234897 0.751475 O\n0.409999 0.994876 0.431415 O\n0.584877 0.590001 0.431415 O\n0.005124 0.415123 0.431415 O\n0.919082 0.672224 0.933709 O\n0.753142 0.080918 0.933709 O\n0.327776 0.246858 0.933709 O\n0.925579 0.672884 0.567683 O\n0.747304 0.074421 0.567683 O\n0.327116 0.252696 0.567683 O\n0.409277 0.995245 0.066701 O\n0.585968 0.590723 0.066701 O\n0.004755 0.414032 0.066701 O\n0.142697 0.631152 0.763207 O\n0.488455 0.857303 0.763207 O\n0.368848 0.511545 0.763207 O\n0.186808 0.035996 0.252967 O\n0.849188 0.813192 0.252967 O\n0.964004 0.150812 0.252967 O\n",
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{
"id": "mp-555343",
"created_at": "2022-09-04T14:48:30.653656Z",
"structure_string": "Ni10 Se8 Br4 O24\n1.0\n0.053322 -0.039030 7.823186\n6.546214 7.215584 -3.124151\n-5.950133 7.126584 1.183555\nNi Se Br O\n10 8 4 24\ndirect\n0.249997 0.250000 0.750002 Ni\n0.417423 0.839632 0.469448 Ni\n0.082579 0.660369 0.030551 Ni\n0.998387 0.349141 0.525746 Ni\n0.501613 0.150860 0.974254 Ni\n0.750001 0.750002 0.249999 Ni\n0.917411 0.339658 0.969373 Ni\n0.582589 0.160341 0.530627 Ni\n0.498404 0.849088 0.025709 Ni\n0.001597 0.650913 0.474291 Ni\n0.262841 0.573948 0.732451 Se\n0.762840 0.073952 0.232452 Se\n0.737160 0.426048 0.267548 Se\n0.237159 0.926052 0.767549 Se\n0.335659 0.565712 0.271938 Se\n0.835660 0.065732 0.771937 Se\n0.664340 0.434268 0.728062 Se\n0.164341 0.934288 0.228062 Se\n0.701385 0.684478 0.981103 Br\n0.201346 0.184470 0.481123 Br\n0.298652 0.315529 0.018877 Br\n0.798615 0.815523 0.518898 Br\n0.709686 0.189618 0.111255 O\n0.209664 0.689616 0.611250 O\n0.290336 0.810384 0.888750 O\n0.790314 0.310381 0.388745 O\n0.870338 0.476134 0.617295 O\n0.370338 0.976119 0.117308 O\n0.129662 0.523881 0.382692 O\n0.629661 0.023866 0.882706 O\n0.982085 0.192805 0.851926 O\n0.482091 0.692799 0.351919 O\n0.017909 0.807201 0.148081 O\n0.517914 0.307194 0.648075 O\n0.697296 0.329118 0.871581 O\n0.197292 0.829128 0.371586 O\n0.302708 0.670872 0.128414 O\n0.802704 0.170882 0.628419 O\n0.080350 0.532621 0.872975 O\n0.580372 0.032613 0.372990 O\n0.919628 0.467387 0.127010 O\n0.419650 0.967378 0.627025 O\n0.208165 0.422439 0.654330 O\n0.708151 0.922427 0.154339 O\n0.791849 0.577573 0.345660 O\n0.291835 0.077561 0.845670 O\n",
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{
"id": "mp-1244921",
"created_at": "2022-09-04T14:48:31.120321Z",
"structure_string": "Zn50 S50\n1.0\n13.017788 -0.051732 -0.773331\n-0.003545 14.269960 0.920065\n-0.764031 0.924506 13.003908\nZn S\n50 50\ndirect\n0.407023 0.289109 0.090411 Zn\n0.503683 0.311117 0.457761 Zn\n0.526822 0.372910 0.194750 Zn\n0.049332 0.844098 0.067791 Zn\n0.571577 0.065342 0.580597 Zn\n0.578076 0.729617 0.028324 Zn\n0.665969 0.952252 0.174232 Zn\n0.873768 0.329562 0.414692 Zn\n0.700310 0.968217 0.727426 Zn\n0.291948 0.837191 0.035880 Zn\n0.522957 0.988793 0.351958 Zn\n0.909474 0.241037 0.896158 Zn\n0.250393 0.605641 0.640273 Zn\n0.838465 0.705720 0.215136 Zn\n0.774426 0.422061 0.753619 Zn\n0.586021 0.384763 0.913148 Zn\n0.393321 0.687368 0.049141 Zn\n0.840977 0.099548 0.580166 Zn\n0.983841 0.194823 0.167352 Zn\n0.488447 0.693935 0.860075 Zn\n0.187772 0.948875 0.292526 Zn\n0.276690 0.867312 0.691972 Zn\n0.735929 0.542889 0.939367 Zn\n0.963620 0.104085 0.374976 Zn\n0.537608 0.570552 0.366494 Zn\n0.989550 0.854991 0.312730 Zn\n0.748229 0.915905 0.931587 Zn\n0.997704 0.452868 0.438961 Zn\n0.599953 0.579952 0.648679 Zn\n0.257786 0.105632 0.862744 Zn\n0.103810 0.877921 0.464301 Zn\n0.393110 0.261540 0.733844 Zn\n0.731272 0.117539 0.332492 Zn\n0.145434 0.109231 0.008566 Zn\n0.669801 0.764524 0.820819 Zn\n0.558718 0.896321 0.836710 Zn\n0.725370 0.783006 0.381428 Zn\n0.164807 0.659117 0.339314 Zn\n0.320040 0.448235 0.900056 Zn\n0.249394 0.227051 0.279581 Zn\n0.921605 0.643426 0.714993 Zn\n0.296123 0.827136 0.419482 Zn\n0.017863 0.443378 0.731491 Zn\n0.995670 0.920380 0.693685 Zn\n0.597726 0.888420 0.569951 Zn\n0.810947 0.344258 0.024068 Zn\n0.813885 0.576390 0.510754 Zn\n0.217826 0.637591 0.893607 Zn\n0.119111 0.215839 0.815005 Zn\n0.273158 0.432120 0.431402 Zn\n0.359885 0.984436 0.932096 S\n0.639172 0.187008 0.456162 S\n0.679002 0.424334 0.068587 S\n0.324491 0.710993 0.760747 S\n0.326085 0.281627 0.424149 S\n0.808183 0.865305 0.249633 S\n0.413155 0.029928 0.470707 S\n0.136472 0.957439 0.608004 S\n0.951261 0.100161 0.019884 S\n0.588263 0.420414 0.350619 S\n0.179224 0.508214 0.779726 S\n0.880433 0.524731 0.842500 S\n0.022039 0.765435 0.772269 S\n0.576913 0.549729 0.824866 S\n0.177520 0.716697 0.502565 S\n0.982985 0.319732 0.037768 S\n0.181988 0.951378 0.105846 S\n0.423202 0.319438 0.898757 S\n0.604394 0.892534 0.026483 S\n0.765351 0.247036 0.541046 S\n0.462289 0.613828 0.515289 S\n0.970388 0.287301 0.737935 S\n0.107807 0.115328 0.296123 S\n0.241468 0.192620 0.698090 S\n0.254351 0.215809 0.111073 S\n0.985311 0.553138 0.580791 S\n0.416451 0.645580 0.238246 S\n0.677884 0.739697 0.650177 S\n0.310026 0.539910 0.026288 S\n0.366056 0.503020 0.571576 S\n0.310304 0.742642 0.275644 S\n0.016635 0.729982 0.209892 S\n0.567662 0.835541 0.404330 S\n0.910106 0.957797 0.011490 S\n0.813991 0.742038 0.576386 S\n0.846092 0.010923 0.447579 S\n0.876603 0.018508 0.738821 S\n0.737454 0.627885 0.341935 S\n0.130740 0.500469 0.339755 S\n0.702918 0.474481 0.591369 S\n0.758471 0.667427 0.048697 S\n0.401247 0.893390 0.553591 S\n0.552034 0.152739 0.713483 S\n0.112619 0.762894 0.920566 S\n0.825618 0.757712 0.934737 S\n0.590996 0.079510 0.220382 S\n0.399214 0.960837 0.787456 S\n0.727646 0.293164 0.863175 S\n0.533837 0.297228 0.645611 S\n0.852674 0.230737 0.278099 S\n",
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{
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{
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"structure_string": "Li6 Mg2 P2 C2 O14\n1.0\n6.424889 0.000000 0.000000\n0.000000 5.067500 0.000000\n0.000000 0.312810 8.309200\nLi Mg P C O\n6 2 2 2 14\ndirect\n0.497869 0.017436 0.000389 Li\n0.183165 0.456231 0.172141 Li\n0.443083 0.446821 0.497916 Li\n0.943083 0.553179 0.502084 Li\n0.683165 0.543769 0.827859 Li\n0.997869 0.982564 0.999611 Li\n0.748696 0.023307 0.280509 Mg\n0.248696 0.976693 0.719491 Mg\n0.247267 0.963508 0.332834 P\n0.747267 0.036492 0.667166 P\n0.740424 0.502835 0.139480 C\n0.240424 0.497165 0.860520 C\n0.730456 0.324470 0.031026 O\n0.769198 0.748756 0.094826 O\n0.062171 0.089485 0.234169 O\n0.443495 0.009566 0.229680 O\n0.726622 0.434660 0.291531 O\n0.207607 0.663734 0.367226 O\n0.274548 0.109148 0.492829 O\n0.774548 0.890852 0.507171 O\n0.707607 0.336266 0.632774 O\n0.226622 0.565340 0.708469 O\n0.943495 0.990434 0.770320 O\n0.562171 0.910515 0.765831 O\n0.269198 0.251244 0.905174 O\n0.230456 0.675530 0.968974 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
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"Mg",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mg-O-P",
"density": 2.456549469996209,
"density_atomic": 0.09610693988503499,
"volume": 270.53197231231906,
"volume_molar": 6.266083143635416,
"formula_full": "Li6 Mg2 P2 C2 O14",
"formula_reduced": "Li3MgPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -180.46081898,
"energy_per_atom": -6.94080073,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.84281898,
"band_gap": 5.2189,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:50.932000Z",
"spacegroup": 4
},
{
"id": "mp-1036765",
"created_at": "2022-09-04T14:39:20.662799Z",
"structure_string": "Mg30 Nb1 V1 O32\n1.0\n8.551735 0.000000 0.000000\n0.000000 8.551735 0.000000\n0.000000 0.000000 8.589575\nMg Nb V O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.252359 0.248842 Mg\n0.000000 0.252359 0.751158 Mg\n0.000000 0.747641 0.248842 Mg\n0.000000 0.747641 0.751158 Mg\n0.500000 0.250105 0.249821 Mg\n0.500000 0.250105 0.750179 Mg\n0.500000 0.749895 0.249821 Mg\n0.500000 0.749895 0.750179 Mg\n0.252359 0.000000 0.248842 Mg\n0.252359 0.000000 0.751158 Mg\n0.250105 0.500000 0.249821 Mg\n0.250105 0.500000 0.750179 Mg\n0.747641 0.000000 0.248842 Mg\n0.747641 0.000000 0.751158 Mg\n0.749895 0.500000 0.249821 Mg\n0.749895 0.500000 0.750179 Mg\n0.250650 0.250650 0.000000 Mg\n0.251789 0.251789 0.500000 Mg\n0.250650 0.749350 0.000000 Mg\n0.251789 0.748211 0.500000 Mg\n0.749350 0.250650 0.000000 Mg\n0.748211 0.251789 0.500000 Mg\n0.749350 0.749350 0.000000 Mg\n0.748211 0.748211 0.500000 Mg\n0.000000 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 V\n0.255884 0.000000 0.000000 O\n0.262756 0.000000 0.500000 O\n0.250862 0.500000 0.000000 O\n0.251647 0.500000 0.500000 O\n0.744116 0.000000 0.000000 O\n0.737244 0.000000 0.500000 O\n0.749138 0.500000 0.000000 O\n0.748353 0.500000 0.500000 O\n0.249623 0.249623 0.249993 O\n0.249623 0.249623 0.750007 O\n0.249623 0.750377 0.249993 O\n0.249623 0.750377 0.750007 O\n0.750377 0.249623 0.249993 O\n0.750377 0.249623 0.750007 O\n0.750377 0.750377 0.249993 O\n0.750377 0.750377 0.750007 O\n0.000000 0.000000 0.243132 O\n0.000000 0.000000 0.756868 O\n0.000000 0.500000 0.248839 O\n0.000000 0.500000 0.751161 O\n0.500000 0.000000 0.248839 O\n0.500000 0.000000 0.751161 O\n0.500000 0.500000 0.249656 O\n0.500000 0.500000 0.750344 O\n0.000000 0.255884 0.000000 O\n0.000000 0.262756 0.500000 O\n0.000000 0.744116 0.000000 O\n0.000000 0.737244 0.500000 O\n0.500000 0.250862 0.000000 O\n0.500000 0.251647 0.500000 O\n0.500000 0.749138 0.000000 O\n0.500000 0.748353 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"V",
"O"
],
"chemical_system": "Mg-Nb-O-V",
"density": 3.6611037839228877,
"density_atomic": 0.1018825552757082,
"volume": 628.1742720999409,
"volume_molar": 5.910865450619352,
"formula_full": "Mg30 Nb1 V1 O32",
"formula_reduced": "Mg30NbVO32",
"formula_anonymous": "ABC30D32",
"energy": -414.25809809,
"energy_per_atom": -6.47278278265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.57409809,
"band_gap": 0.1175000000000006,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.649000Z",
"spacegroup": 123
}
]
}