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{
"id": "mp-510571",
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"structure_string": "Ba4 Np4 P4 H8 O28\n1.0\n7.118515 0.000000 0.000000\n0.000000 6.978767 0.000000\n0.000000 2.821361 13.011097\nBa Np P H O\n4 4 4 8 28\ndirect\n0.447776 0.070673 0.147000 Ba\n0.947776 0.929327 0.353000 Ba\n0.552224 0.929327 0.853000 Ba\n0.052224 0.070673 0.647000 Ba\n0.769322 0.525632 0.178589 Np\n0.269322 0.474368 0.321411 Np\n0.230678 0.474368 0.821411 Np\n0.730678 0.525632 0.678589 Np\n0.783506 0.417559 0.422615 P\n0.283506 0.582441 0.077385 P\n0.216494 0.582441 0.577385 P\n0.716494 0.417559 0.922615 P\n0.962128 0.154154 0.124577 H\n0.462128 0.845846 0.375423 H\n0.037872 0.845846 0.875423 H\n0.537872 0.154154 0.624577 H\n0.066466 0.106776 0.029716 H\n0.566466 0.893224 0.470284 H\n0.933534 0.893224 0.970284 H\n0.433534 0.106776 0.529716 H\n0.104220 0.569030 0.146607 O\n0.604220 0.430970 0.353393 O\n0.895780 0.430970 0.853393 O\n0.395780 0.569030 0.646607 O\n0.435503 0.476736 0.158911 O\n0.935503 0.523264 0.341089 O\n0.564497 0.523264 0.841089 O\n0.064497 0.476736 0.658911 O\n0.344535 0.792350 0.031007 O\n0.844535 0.207650 0.468993 O\n0.655465 0.207650 0.968993 O\n0.155465 0.792350 0.531007 O\n0.704063 0.249082 0.695537 O\n0.204063 0.750918 0.804463 O\n0.295937 0.750918 0.304463 O\n0.795937 0.249082 0.195537 O\n0.739709 0.547699 0.002362 O\n0.239709 0.452301 0.497638 O\n0.260291 0.452301 0.997638 O\n0.760291 0.547699 0.502362 O\n0.732260 0.794222 0.171833 O\n0.232260 0.205778 0.328167 O\n0.267740 0.205778 0.828167 O\n0.767740 0.794222 0.671833 O\n0.066660 0.075239 0.104642 O\n0.566660 0.924761 0.395358 O\n0.933340 0.924761 0.895358 O\n0.433340 0.075239 0.604642 O\n",
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"formula_full": "Ba4 Np4 P4 H8 O28",
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"updated_at": "2021-11-28T01:37:47.163000Z",
"spacegroup": 14
},
{
"id": "mp-1190517",
"created_at": "2022-09-04T14:41:22.994307Z",
"structure_string": "Ba2 Np2 H6 O12\n1.0\n6.905131 0.000000 0.000000\n-2.819138 -6.497740 0.000000\n-3.087240 1.258844 -6.656272\nBa Np H O\n2 2 6 12\ndirect\n0.291993 0.958519 0.668300 Ba\n0.708007 0.041481 0.331700 Ba\n0.000000 0.000000 0.000000 Np\n0.500000 0.500000 0.500000 Np\n0.770080 0.547737 0.938839 H\n0.229920 0.452263 0.061161 H\n0.015983 0.543946 0.795201 H\n0.984017 0.456054 0.204799 H\n0.173926 0.463683 0.736334 H\n0.826074 0.536317 0.263666 H\n0.712186 0.010501 0.958534 O\n0.287814 0.989499 0.041466 O\n0.965291 0.060353 0.742590 O\n0.034709 0.939647 0.257410 O\n0.742856 0.656480 0.422413 O\n0.257144 0.343520 0.577587 O\n0.579074 0.267747 0.523606 O\n0.420926 0.732253 0.476394 O\n0.791321 0.636510 0.838535 O\n0.208679 0.363490 0.161465 O\n0.179105 0.571628 0.823829 O\n0.820895 0.428372 0.176171 O\n",
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"elements": [
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"O"
],
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"density": 5.263730089979317,
"density_atomic": 0.07366435127474315,
"volume": 298.6519207635106,
"volume_molar": 8.175108659464671,
"formula_full": "Ba2 Np2 H6 O12",
"formula_reduced": "BaNp(HO2)3",
"formula_anonymous": "ABC3D6",
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"updated_at": "2021-11-28T01:35:20.452000Z",
"spacegroup": 2
},
{
"id": "mp-1194968",
"created_at": "2022-09-04T14:47:38.786589Z",
"structure_string": "Ba4 H8 Pd4 N16 O36\n1.0\n10.832360 0.000000 0.000000\n0.000000 7.743219 0.000000\n-9.200335 0.000000 11.366986\nBa H Pd N O\n4 8 4 16 36\ndirect\n0.793928 0.581221 0.679921 Ba\n0.793928 0.918779 0.179921 Ba\n0.206072 0.418779 0.320079 Ba\n0.206072 0.081221 0.820079 Ba\n0.113809 0.660364 0.954725 H\n0.113809 0.839636 0.454725 H\n0.886191 0.339636 0.045275 H\n0.886191 0.160364 0.545275 H\n0.083903 0.474151 0.976627 H\n0.083903 0.025849 0.476627 H\n0.916097 0.525849 0.023373 H\n0.916097 0.974151 0.523373 H\n0.636146 0.099149 0.751958 Pd\n0.636146 0.400851 0.251958 Pd\n0.363854 0.900851 0.248042 Pd\n0.363854 0.599149 0.748042 Pd\n0.829783 0.087810 0.755921 N\n0.829783 0.412190 0.255921 N\n0.170217 0.912190 0.244079 N\n0.170217 0.587810 0.744079 N\n0.495054 0.201801 0.584647 N\n0.495054 0.298199 0.084647 N\n0.504946 0.798199 0.415353 N\n0.504946 0.701801 0.915353 N\n0.446146 0.109289 0.751903 N\n0.446146 0.390711 0.251903 N\n0.553854 0.890711 0.248097 N\n0.553854 0.609289 0.748097 N\n0.769864 0.001427 0.921128 N\n0.769864 0.498573 0.421128 N\n0.230136 0.998573 0.078872 N\n0.230136 0.501427 0.578872 N\n0.890578 0.946028 0.762988 O\n0.890578 0.553972 0.262988 O\n0.109422 0.053972 0.237012 O\n0.109422 0.446028 0.737012 O\n0.893807 0.224094 0.756053 O\n0.893807 0.275906 0.256053 O\n0.106193 0.775906 0.243947 O\n0.106193 0.724094 0.743947 O\n0.531917 0.345789 0.567090 O\n0.531917 0.154211 0.067090 O\n0.468083 0.654211 0.432910 O\n0.468083 0.845789 0.932910 O\n0.368465 0.132093 0.502211 O\n0.368465 0.367907 0.002211 O\n0.631535 0.867907 0.497789 O\n0.631535 0.632093 0.997789 O\n0.332662 0.005822 0.691873 O\n0.332662 0.494178 0.191873 O\n0.667338 0.994178 0.308127 O\n0.667338 0.505822 0.808127 O\n0.448650 0.217793 0.816567 O\n0.448650 0.282207 0.316567 O\n0.551350 0.782207 0.183433 O\n0.551350 0.717793 0.683433 O\n0.830311 0.856436 0.943265 O\n0.830311 0.643564 0.443265 O\n0.169689 0.143564 0.056735 O\n0.169689 0.356436 0.556735 O\n0.779851 0.087301 0.999134 O\n0.779851 0.412699 0.499134 O\n0.220149 0.912699 0.000866 O\n0.220149 0.587301 0.500866 O\n0.035955 0.566473 0.918288 O\n0.035955 0.933527 0.418288 O\n0.964045 0.433527 0.081712 O\n0.964045 0.066473 0.581712 O\n",
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],
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"density": 3.1055883290973405,
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"formula_full": "Ba4 H8 Pd4 N16 O36",
"formula_reduced": "BaH2PdN4O9",
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"energy": -444.93417758,
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"updated_at": "2021-11-28T01:38:11.120000Z",
"spacegroup": 14
},
{
"id": "mp-1204631",
"created_at": "2022-09-04T14:41:20.093599Z",
"structure_string": "Ba2 P12 H32 N8 O36\n1.0\n5.616395 -9.727881 0.000000\n5.616395 9.727881 0.000000\n0.000000 0.000000 9.132881\nBa P H N O\n2 12 32 8 36\ndirect\n0.333333 0.666667 0.244866 Ba\n0.666667 0.333333 0.744866 Ba\n0.992506 0.447849 0.016055 P\n0.455342 0.007494 0.016055 P\n0.552151 0.544658 0.016055 P\n0.447849 0.992506 0.516055 P\n0.007494 0.455342 0.516055 P\n0.544658 0.552151 0.516055 P\n0.017330 0.294446 0.262566 P\n0.277116 0.982670 0.262566 P\n0.705554 0.722884 0.262566 P\n0.294446 0.017330 0.762566 P\n0.982670 0.277116 0.762566 P\n0.722884 0.705554 0.762566 P\n0.333333 0.666667 0.877011 H\n0.666667 0.333333 0.377011 H\n0.239888 0.588656 0.726480 H\n0.348768 0.760112 0.726480 H\n0.411344 0.651232 0.726480 H\n0.588656 0.239888 0.226480 H\n0.760112 0.348768 0.226480 H\n0.651232 0.411344 0.226480 H\n0.844514 0.052671 0.068299 H\n0.208156 0.155486 0.068299 H\n0.947329 0.791844 0.068299 H\n0.052671 0.844514 0.568299 H\n0.155486 0.208156 0.568299 H\n0.791844 0.947329 0.568299 H\n0.744942 0.072747 0.941526 H\n0.327805 0.255058 0.941526 H\n0.927253 0.672195 0.941526 H\n0.072747 0.744942 0.441526 H\n0.255058 0.327805 0.441526 H\n0.672195 0.927253 0.441526 H\n0.683611 0.925555 0.036170 H\n0.241944 0.316389 0.036170 H\n0.074445 0.758056 0.036170 H\n0.925555 0.683611 0.536170 H\n0.316389 0.241944 0.536170 H\n0.758056 0.074445 0.536170 H\n0.801021 0.962642 0.902281 H\n0.161621 0.198979 0.902281 H\n0.037358 0.838379 0.902281 H\n0.962642 0.801021 0.402281 H\n0.198979 0.161621 0.402281 H\n0.838379 0.037358 0.402281 H\n0.333333 0.666667 0.763938 N\n0.666667 0.333333 0.263938 N\n0.770250 0.003713 0.986868 N\n0.233463 0.229750 0.986868 N\n0.996287 0.766537 0.986868 N\n0.003713 0.770250 0.486868 N\n0.229750 0.233463 0.486868 N\n0.766537 0.996287 0.486868 N\n0.870602 0.454194 0.959468 O\n0.583593 0.129398 0.959468 O\n0.545806 0.416407 0.959468 O\n0.454194 0.870602 0.459468 O\n0.129398 0.583593 0.459468 O\n0.416407 0.545806 0.459468 O\n0.128627 0.576918 0.028182 O\n0.448290 0.871373 0.028182 O\n0.423082 0.551710 0.028182 O\n0.576918 0.128627 0.528182 O\n0.871373 0.448290 0.528182 O\n0.551710 0.423082 0.528182 O\n0.943695 0.368855 0.174851 O\n0.425160 0.056305 0.174851 O\n0.631145 0.574840 0.174851 O\n0.368855 0.943695 0.674851 O\n0.056305 0.425160 0.674851 O\n0.574840 0.631145 0.674851 O\n0.935581 0.141852 0.237779 O\n0.206271 0.064419 0.237779 O\n0.858148 0.793729 0.237779 O\n0.141852 0.935581 0.737779 O\n0.064419 0.206271 0.737779 O\n0.793729 0.858148 0.737779 O\n0.169113 0.372457 0.234586 O\n0.203343 0.830887 0.234586 O\n0.627543 0.796657 0.234586 O\n0.372457 0.169113 0.734586 O\n0.830887 0.203343 0.734586 O\n0.796657 0.627543 0.734586 O\n0.984635 0.317530 0.429784 O\n0.332895 0.015365 0.429784 O\n0.682470 0.667105 0.429784 O\n0.317530 0.984635 0.929784 O\n0.015365 0.332895 0.929784 O\n0.667105 0.682470 0.929784 O\n",
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"formula_full": "Ba2 P12 H32 N8 O36",
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"spacegroup": 159
},
{
"id": "mp-1236856",
"created_at": "2022-09-04T14:45:31.631986Z",
"structure_string": "Ba4 P12 H4 N4 O36\n1.0\n12.988325 0.000000 0.000000\n0.000000 7.164011 0.000000\n0.000000 4.635249 11.602617\nBa P H N O\n4 12 4 4 36\ndirect\n0.560680 0.594738 0.650492 Ba\n0.439320 0.405262 0.349508 Ba\n0.060680 0.405262 0.849508 Ba\n0.939320 0.594738 0.150492 Ba\n0.150509 0.673256 0.592376 P\n0.849491 0.326744 0.407624 P\n0.650509 0.326744 0.907624 P\n0.349491 0.673256 0.092376 P\n0.341895 0.649788 0.865931 P\n0.658105 0.350212 0.134069 P\n0.841895 0.350212 0.634069 P\n0.158105 0.649788 0.365931 P\n0.168967 0.828739 0.941104 P\n0.831033 0.171261 0.058896 P\n0.668967 0.171261 0.558896 P\n0.331033 0.828739 0.441104 P\n0.366250 0.281442 0.720694 H\n0.633750 0.718558 0.279306 H\n0.866250 0.718558 0.779306 H\n0.133750 0.281442 0.220695 H\n0.656095 0.735384 0.016248 N\n0.343905 0.264616 0.983752 N\n0.156095 0.264616 0.483752 N\n0.843905 0.735384 0.516248 N\n0.286234 0.424339 0.919474 O\n0.713766 0.575661 0.080526 O\n0.786234 0.575661 0.580526 O\n0.213766 0.424339 0.419474 O\n0.402036 0.670443 0.969289 O\n0.597964 0.329557 0.030711 O\n0.902036 0.329557 0.530711 O\n0.097964 0.670443 0.469289 O\n0.097562 0.650116 0.984541 O\n0.902438 0.349884 0.015459 O\n0.597562 0.349884 0.515459 O\n0.402438 0.650116 0.484541 O\n0.245161 0.827833 0.534524 O\n0.754839 0.172167 0.465476 O\n0.745161 0.172167 0.965476 O\n0.254839 0.827833 0.034524 O\n0.243392 0.788259 0.841453 O\n0.756608 0.211741 0.158547 O\n0.743392 0.211741 0.658547 O\n0.256608 0.788259 0.341453 O\n0.125136 0.034239 0.890753 O\n0.874864 0.965761 0.109247 O\n0.625136 0.965761 0.609247 O\n0.374864 0.034239 0.390753 O\n0.404692 0.677268 0.763289 O\n0.595308 0.322732 0.236711 O\n0.904692 0.322732 0.736711 O\n0.095308 0.677268 0.263289 O\n0.073137 0.764167 0.646017 O\n0.926863 0.235833 0.353983 O\n0.573137 0.235833 0.853983 O\n0.426863 0.764167 0.146017 O\n0.190048 0.467569 0.661997 O\n0.809952 0.532431 0.338003 O\n0.690048 0.532431 0.838003 O\n0.309952 0.467569 0.161997 O\n",
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"formula_full": "Ba4 P12 H4 N4 O36",
"formula_reduced": "BaP3HNO9",
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"energy": -416.91489474,
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"spacegroup": 14
},
{
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"id": "mp-1214450",
"created_at": "2022-09-04T14:42:39.803623Z",
"structure_string": "Ba1 Nb6 H1 O16\n1.0\n-1.929477 4.418660 10.825792\n1.929477 -4.418660 10.825792\n1.929477 4.418660 -10.825792\nBa Nb H O\n1 6 1 16\ndirect\n0.500000 0.000000 0.500000 Ba\n0.677482 0.371113 0.306369 Nb\n0.322518 0.628887 0.693631 Nb\n0.064744 0.371113 0.693631 Nb\n0.935256 0.628887 0.306369 Nb\n0.240333 0.240333 0.000000 Nb\n0.759667 0.759667 0.000000 Nb\n0.000000 0.000000 0.000000 H\n0.452576 0.295517 0.157058 O\n0.547424 0.704483 0.842942 O\n0.138459 0.295517 0.842942 O\n0.861541 0.704483 0.157058 O\n0.085451 0.585451 0.500000 O\n0.914549 0.414549 0.500000 O\n0.602417 0.432570 0.169847 O\n0.397583 0.567430 0.830153 O\n0.262723 0.432570 0.830153 O\n0.737277 0.567430 0.169847 O\n0.316366 0.153179 0.163187 O\n0.683634 0.846821 0.836813 O\n0.989992 0.153179 0.836813 O\n0.010008 0.846821 0.163187 O\n0.212727 0.712727 0.500000 O\n0.787273 0.287273 0.500000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ba",
"Nb",
"H",
"O"
],
"chemical_system": "Ba-H-Nb-O",
"density": 4.28083349930563,
"density_atomic": 0.06500718801212631,
"volume": 369.1899424341057,
"volume_molar": 9.263807502143674,
"formula_full": "Ba1 Nb6 H1 O16",
"formula_reduced": "BaNb6HO16",
"formula_anonymous": "ABC6D16",
"energy": -214.16968247,
"energy_per_atom": -8.923736769583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -203.17768247,
"band_gap": 1.4865000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9999443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.539000Z",
"spacegroup": 71
}
]
}