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{
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"structure_string": "Na4 Np2 H4 C6 O18\n1.0\n6.951845 0.000000 0.000000\n3.059875 7.871972 0.000000\n2.846706 1.081021 8.218087\nNa Np H C O\n4 2 4 6 18\ndirect\n0.510358 0.618060 0.790043 Na\n0.489642 0.381940 0.209957 Na\n0.364251 0.037465 0.821097 Na\n0.635749 0.962535 0.178903 Na\n0.966995 0.836530 0.725780 Np\n0.033005 0.163470 0.274220 Np\n0.694924 0.647614 0.409493 H\n0.305076 0.352386 0.590507 H\n0.681090 0.791718 0.500726 H\n0.318910 0.208282 0.499274 H\n0.299060 0.777452 0.156820 C\n0.700940 0.222548 0.843180 C\n0.776932 0.269726 0.655767 C\n0.223068 0.730274 0.344233 C\n0.084239 0.444812 0.934303 C\n0.915761 0.555188 0.065697 C\n0.886480 0.139122 0.576840 O\n0.276680 0.188289 0.299655 O\n0.730482 0.422373 0.594824 O\n0.794641 0.137979 0.245001 O\n0.381605 0.659889 0.069489 O\n0.849096 0.715055 0.022623 O\n0.205359 0.862021 0.754999 O\n0.723320 0.811711 0.700345 O\n0.272784 0.937749 0.106041 O\n0.113520 0.860878 0.423160 O\n0.269518 0.577627 0.405176 O\n0.857470 0.475410 0.205630 O\n0.727216 0.062251 0.893959 O\n0.618395 0.340111 0.930511 O\n0.359356 0.228334 0.588968 O\n0.640644 0.771666 0.411032 O\n0.150904 0.284945 0.977377 O\n0.142530 0.524590 0.794370 O\n",
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{
"id": "mp-1176708",
"created_at": "2022-09-04T14:39:08.756092Z",
"structure_string": "Li4 Ni8 O4 F12\n1.0\n5.041695 0.000000 0.000000\n0.000000 5.978615 0.000000\n0.000000 0.000000 10.216444\nLi Ni O F\n4 8 4 12\ndirect\n0.967449 0.750000 0.592609 Li\n0.532551 0.750000 0.092609 Li\n0.467449 0.250000 0.907391 Li\n0.032551 0.250000 0.407391 Li\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.993724 0.250000 0.741447 Ni\n0.506276 0.250000 0.241447 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.493724 0.750000 0.758553 Ni\n0.006276 0.750000 0.258553 Ni\n0.830138 0.250000 0.913944 O\n0.669862 0.250000 0.413944 O\n0.330138 0.750000 0.586056 O\n0.169862 0.750000 0.086056 O\n0.778099 0.750000 0.425488 F\n0.760696 0.991203 0.669678 F\n0.760696 0.508797 0.669678 F\n0.739304 0.991203 0.169678 F\n0.739304 0.508797 0.169678 F\n0.721901 0.750000 0.925488 F\n0.278099 0.250000 0.074512 F\n0.260696 0.008797 0.830322 F\n0.260696 0.491203 0.830322 F\n0.239304 0.491203 0.330322 F\n0.239304 0.008797 0.330322 F\n0.221901 0.250000 0.574512 F\n",
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"formula_full": "Li4 Ni8 O4 F12",
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},
{
"id": "mp-1192133",
"created_at": "2022-09-04T14:39:09.320180Z",
"structure_string": "Li4 B4 H16\n1.0\n4.402347 0.000000 0.000000\n0.000000 5.837298 0.000000\n0.000000 0.000000 8.613664\nLi B H\n4 4 16\ndirect\n0.750000 0.919260 0.855891 Li\n0.750000 0.580740 0.355891 Li\n0.250000 0.080740 0.144109 Li\n0.250000 0.419260 0.644109 Li\n0.250000 0.348573 0.363743 B\n0.250000 0.151427 0.863743 B\n0.750000 0.651427 0.636257 B\n0.750000 0.848573 0.136257 B\n0.476691 0.318497 0.283216 H\n0.023309 0.181503 0.783216 H\n0.976691 0.681503 0.716784 H\n0.523309 0.818497 0.216784 H\n0.523309 0.681503 0.716784 H\n0.976691 0.818497 0.216784 H\n0.023309 0.318497 0.283216 H\n0.476691 0.181503 0.783216 H\n0.250000 0.208717 0.469452 H\n0.250000 0.291283 0.969452 H\n0.750000 0.791283 0.530548 H\n0.750000 0.708717 0.030548 H\n0.250000 0.547448 0.410959 H\n0.250000 0.952552 0.910959 H\n0.750000 0.452552 0.589041 H\n0.750000 0.047448 0.089041 H\n",
"nsites": 24,
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"elements": [
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"density": 0.6536689696983925,
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"volume": 221.35231240441956,
"volume_molar": 5.554228261878787,
"formula_full": "Li4 B4 H16",
"formula_reduced": "LiBH4",
"formula_anonymous": "ABC4",
"energy": -99.44191342,
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{
"id": "mp-773136",
"created_at": "2022-09-04T14:39:09.050800Z",
"structure_string": "Li4 Cu8 P4 O16\n1.0\n5.568773 0.000000 0.000000\n0.120420 6.197368 0.000000\n0.213591 0.043484 10.314917\nLi Cu P O\n4 8 4 16\ndirect\n0.146773 0.000015 0.248249 Li\n0.156634 0.001989 0.751804 Li\n0.326784 0.251791 0.998784 Li\n0.675192 0.254184 0.757368 Li\n0.366440 0.264929 0.488448 Cu\n0.658868 0.278169 0.260714 Cu\n0.770442 0.511747 0.011213 Cu\n0.761951 0.496278 0.503355 Cu\n0.651703 0.719248 0.262493 Cu\n0.652874 0.717025 0.770606 Cu\n0.356417 0.737670 0.493579 Cu\n0.355646 0.740769 0.993426 Cu\n0.839282 0.012396 0.997320 P\n0.847386 0.999686 0.506589 P\n0.175902 0.491948 0.750284 P\n0.176485 0.499584 0.243075 P\n0.847198 0.006644 0.356194 O\n0.105764 0.996084 0.560466 O\n0.839970 0.004101 0.847043 O\n0.097466 0.017170 0.051342 O\n0.703119 0.197812 0.566155 O\n0.682127 0.212170 0.043434 O\n0.317647 0.293736 0.805153 O\n0.300347 0.284695 0.291394 O\n0.180507 0.497402 0.093474 O\n0.916794 0.501439 0.301007 O\n0.180151 0.491806 0.599516 O\n0.910550 0.487413 0.802518 O\n0.297121 0.710346 0.292107 O\n0.294637 0.708916 0.796455 O\n0.704241 0.799567 0.557497 O\n0.703586 0.813267 0.056345 O\n",
"nsites": 32,
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"elements": [
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"density": 4.272876154308611,
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"formula_full": "Li4 Cu8 P4 O16",
"formula_reduced": "LiCu2PO4",
"formula_anonymous": "ABC2D4",
"energy": -200.53875725,
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},
{
"id": "mp-1102654",
"created_at": "2022-09-04T14:39:09.096738Z",
"structure_string": "Sn1 H5 C1 I3 N2\n1.0\n4.365651 -4.567398 0.000000\n4.365651 4.567398 0.000000\n0.000000 0.000000 6.554927\nSn H C I N\n1 5 1 3 2\ndirect\n0.617903 0.382097 0.500000 Sn\n0.264865 0.735135 0.192304 H\n0.264865 0.735135 0.807696 H\n0.092051 0.907949 0.305973 H\n0.092051 0.907949 0.694027 H\n0.967066 0.032934 0.000000 H\n0.086734 0.913266 0.000000 C\n0.630827 0.871311 0.500000 I\n0.128689 0.369173 0.500000 I\n0.621330 0.378670 0.000000 I\n0.153410 0.846590 0.176835 N\n0.153410 0.846590 0.823165 N\n",
"nsites": 12,
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"elements": [
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"C",
"I",
"N"
],
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"volume": 261.40610542916045,
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"formula_full": "Sn1 H5 C1 I3 N2",
"formula_reduced": "SnH5CI3N2",
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},
{
"id": "mp-1228596",
"created_at": "2022-09-04T14:39:09.236675Z",
"structure_string": "Al1 H12 C4 N1 F4\n1.0\n6.302127 0.000000 0.000000\n0.048777 6.341674 0.000000\n0.055312 0.001481 6.347304\nAl H C N F\n1 12 4 1 4\ndirect\n0.000104 0.010660 0.010602 Al\n0.532044 0.734518 0.734869 H\n0.734562 0.532587 0.733895 H\n0.734493 0.733985 0.532602 H\n0.466918 0.265353 0.733930 H\n0.263706 0.466695 0.735279 H\n0.265634 0.265900 0.533701 H\n0.467028 0.734272 0.265088 H\n0.265947 0.533553 0.266466 H\n0.264123 0.735748 0.466692 H\n0.534024 0.265636 0.266292 H\n0.735583 0.465834 0.264291 H\n0.735989 0.264801 0.465672 H\n0.635995 0.636332 0.636503 C\n0.362941 0.363785 0.636982 C\n0.363283 0.637240 0.363926 C\n0.637619 0.363154 0.363197 C\n0.500029 0.500169 0.500121 N\n0.173099 0.863672 0.863382 F\n0.867423 0.184797 0.854417 F\n0.142648 0.141291 0.195631 F\n0.816807 0.854118 0.130561 F\n",
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{
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"structure_string": "Nd4 Mn2 Rh2 O12\n1.0\n5.858981 0.000000 0.000000\n0.000000 5.559765 0.000000\n0.000000 5.359412 7.638198\nNd Mn Rh O\n4 2 2 12\ndirect\n0.568001 0.730045 0.750403 Nd\n0.068001 0.269955 0.749597 Nd\n0.431999 0.269955 0.249597 Nd\n0.931999 0.730045 0.250403 Nd\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.966704 0.859175 0.743854 O\n0.466704 0.140825 0.756146 O\n0.033296 0.140825 0.256146 O\n0.533296 0.859175 0.243854 O\n0.800374 0.247599 0.947608 O\n0.300374 0.752401 0.552392 O\n0.199798 0.356786 0.450314 O\n0.699798 0.643214 0.049686 O\n0.199626 0.752401 0.052392 O\n0.699626 0.247599 0.447608 O\n0.800202 0.643214 0.549686 O\n0.300202 0.356786 0.950314 O\n",
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{
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{
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{
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{
"id": "mp-1518940",
"created_at": "2022-09-04T14:39:14.722836Z",
"structure_string": "Ba4 Sr4 Y4 Nb4 O24\n1.0\n8.457821 0.000000 0.000000\n0.000000 8.464072 0.000000\n0.000000 0.000000 8.467032\nBa Sr Y Nb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.250609 0.252718 0.250202 Y\n0.749391 0.747282 0.250202 Y\n0.749391 0.252718 0.749798 Y\n0.250609 0.747282 0.749798 Y\n0.750669 0.746315 0.749139 Nb\n0.249331 0.253685 0.749139 Nb\n0.249331 0.746315 0.250861 Nb\n0.750669 0.253685 0.250861 Nb\n0.986600 0.229647 0.272652 O\n0.013400 0.770353 0.272652 O\n0.013400 0.229647 0.727348 O\n0.986600 0.770353 0.727348 O\n0.270267 0.985181 0.227878 O\n0.270267 0.014819 0.772122 O\n0.729733 0.014819 0.227878 O\n0.729733 0.985181 0.772122 O\n0.219785 0.281964 0.986211 O\n0.780215 0.281964 0.013789 O\n0.219785 0.718036 0.013789 O\n0.780215 0.718036 0.986211 O\n0.514620 0.286490 0.216924 O\n0.485380 0.713510 0.216924 O\n0.485380 0.286490 0.783076 O\n0.514620 0.713510 0.783076 O\n0.217653 0.513200 0.287210 O\n0.217653 0.486800 0.712790 O\n0.782347 0.486800 0.287210 O\n0.782347 0.513200 0.712790 O\n0.285993 0.221309 0.514419 O\n0.714007 0.221309 0.485581 O\n0.285993 0.778691 0.485581 O\n0.714007 0.778691 0.514419 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Y",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O-Sr-Y",
"density": 5.509307229175798,
"density_atomic": 0.06599194848528654,
"volume": 606.1345500189062,
"volume_molar": 9.125568949282785,
"formula_full": "Ba4 Sr4 Y4 Nb4 O24",
"formula_reduced": "BaSrYNbO6",
"formula_anonymous": "ABCDE6",
"energy": -337.20557988,
"energy_per_atom": -8.430139497,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.71757988,
"band_gap": 2.9738,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.301000Z",
"spacegroup": 16
}
]
}