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{
"id": "mp-1204543",
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"structure_string": "Ba12 Nb6 H2 O28\n1.0\n-6.148565 0.000000 0.000000\n0.000000 0.000000 -10.675531\n0.000000 -12.758608 0.000000\nBa Nb H O\n12 6 2 28\ndirect\n0.000000 0.499620 0.495244 Ba\n0.500000 0.999620 0.504756 Ba\n0.000000 0.175716 0.643375 Ba\n0.500000 0.675716 0.356625 Ba\n0.000000 0.459097 0.834506 Ba\n0.500000 0.959097 0.165494 Ba\n0.000000 0.177748 0.328010 Ba\n0.500000 0.677747 0.671990 Ba\n0.500000 0.057951 0.832089 Ba\n0.000000 0.557951 0.167911 Ba\n0.000000 0.833627 0.912780 Ba\n0.500000 0.333627 0.087220 Ba\n0.000000 0.838134 0.641067 Nb\n0.500000 0.338134 0.358933 Nb\n0.000000 0.845630 0.403140 Nb\n0.500000 0.345630 0.596860 Nb\n0.500000 0.654505 0.007140 Nb\n0.000000 0.154505 0.992860 Nb\n0.500000 0.336779 0.824360 H\n0.000000 0.836779 0.175640 H\n0.759322 0.919579 0.331504 O\n0.240678 0.919579 0.331504 O\n0.740678 0.419579 0.668496 O\n0.259322 0.419579 0.668496 O\n0.773606 0.768390 0.526639 O\n0.226394 0.768390 0.526639 O\n0.726394 0.268390 0.473361 O\n0.273606 0.268390 0.473361 O\n0.771257 0.926642 0.711700 O\n0.228743 0.926642 0.711700 O\n0.728743 0.426642 0.288300 O\n0.271257 0.426642 0.288300 O\n0.000000 0.688856 0.727904 O\n0.500000 0.188856 0.272096 O\n0.000000 0.986731 0.515959 O\n0.500000 0.486731 0.484041 O\n0.000000 0.678869 0.346607 O\n0.500000 0.178869 0.653393 O\n0.256839 0.550158 0.992604 O\n0.743161 0.550158 0.992604 O\n0.243161 0.050158 0.007396 O\n0.756839 0.050158 0.007396 O\n0.000000 0.209803 0.853449 O\n0.500000 0.709803 0.146551 O\n0.500000 0.780602 0.903545 O\n0.000000 0.280602 0.096455 O\n0.500000 0.302984 0.895563 O\n0.000000 0.802984 0.104437 O\n",
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"formula_full": "Ba12 Nb6 H2 O28",
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"energy": -377.38744561,
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"updated_at": "2021-11-28T01:38:41.950000Z",
"spacegroup": 31
},
{
"id": "mp-862693",
"created_at": "2022-09-04T14:40:35.466786Z",
"structure_string": "Ba2 Na2 H6 Pd2\n1.0\n3.044832 -5.273804 0.000000\n3.044832 5.273804 0.000000\n0.000000 0.000000 6.209745\nBa Na H Pd\n2 2 6 2\ndirect\n0.666667 0.333333 0.250000 Ba\n0.333333 0.666667 0.750000 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.168056 0.336113 0.250000 H\n0.168056 0.831944 0.250000 H\n0.663887 0.831944 0.250000 H\n0.336113 0.168056 0.750000 H\n0.831944 0.168056 0.750000 H\n0.831944 0.663887 0.750000 H\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n",
"nsites": 12,
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"elements": [
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"Pd"
],
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"density": 4.492276839886748,
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"formula_full": "Ba2 Na2 H6 Pd2",
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"updated_at": "2021-11-28T01:35:06.343000Z",
"spacegroup": 194
},
{
"id": "mp-695982",
"created_at": "2022-09-04T14:46:53.147539Z",
"structure_string": "Ba2 Na2 P6 H12 O24\n1.0\n-7.119010 0.000000 0.000000\n2.406636 8.797819 0.000000\n-0.935691 -4.343310 -9.049269\nBa Na P H O\n2 2 6 12 24\ndirect\n0.957058 0.237333 0.192951 Ba\n0.042942 0.762667 0.807049 Ba\n0.218828 0.631024 0.129568 Na\n0.781172 0.368976 0.870432 Na\n0.857003 0.691958 0.418109 P\n0.142997 0.308042 0.581891 P\n0.800623 0.773547 0.177979 P\n0.199377 0.226453 0.822021 P\n0.544492 0.472749 0.199607 P\n0.455508 0.527251 0.800393 P\n0.473588 0.990770 0.313976 H\n0.526412 0.009230 0.686024 H\n0.262905 0.016548 0.353149 H\n0.737095 0.983452 0.646851 H\n0.291677 0.993180 0.139780 H\n0.708323 0.006820 0.860220 H\n0.655609 0.903239 0.956954 H\n0.344391 0.096761 0.043046 H\n0.769215 0.310016 0.520594 H\n0.230785 0.689984 0.479406 H\n0.600102 0.343768 0.460652 H\n0.399898 0.656232 0.539348 H\n0.859450 0.821441 0.347358 O\n0.140550 0.178559 0.652642 O\n0.006625 0.593176 0.343227 O\n0.993375 0.406824 0.656773 O\n0.139191 0.211848 0.418008 O\n0.860809 0.788152 0.581992 O\n0.595049 0.630753 0.154648 O\n0.404951 0.369247 0.845352 O\n0.944093 0.691029 0.070563 O\n0.055907 0.308971 0.929437 O\n0.754434 0.924838 0.180768 O\n0.245566 0.075162 0.819232 O\n0.637212 0.566466 0.368403 O\n0.362788 0.433534 0.631597 O\n0.647979 0.340621 0.103124 O\n0.352021 0.659379 0.896876 O\n0.327658 0.431310 0.210259 O\n0.672342 0.568690 0.789741 O\n0.336488 0.939325 0.281407 O\n0.663512 0.060675 0.718593 O\n0.237316 0.023945 0.070715 O\n0.762684 0.976055 0.929285 O\n0.685501 0.267121 0.431859 O\n0.314499 0.732879 0.568141 O\n",
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"elements": [
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"density_atomic": 0.08116143320694476,
"volume": 566.7716572070576,
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"formula_full": "Ba2 Na2 P6 H12 O24",
"formula_reduced": "BaNaP3(HO2)6",
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"energy": -300.83626441,
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"updated_at": "2021-11-28T01:37:43.317000Z",
"spacegroup": 2
},
{
"id": "mp-1182595",
"created_at": "2022-09-04T14:44:59.739940Z",
"structure_string": "Ba4 Te8 Mo8 H8 O48\n1.0\n7.497514 0.000000 0.000000\n0.000000 7.639789 0.000000\n0.000000 0.000000 19.107930\nBa Te Mo H O\n4 8 8 8 48\ndirect\n0.255143 0.828730 0.446424 Ba\n0.744857 0.328730 0.053576 Ba\n0.755143 0.671270 0.553576 Ba\n0.244857 0.171270 0.946424 Ba\n0.985256 0.382169 0.395627 Te\n0.514744 0.617831 0.895627 Te\n0.337460 0.591011 0.259991 Te\n0.837460 0.908989 0.740009 Te\n0.014744 0.882169 0.104373 Te\n0.662540 0.091011 0.240009 Te\n0.485256 0.117831 0.604373 Te\n0.162540 0.408989 0.759991 Te\n0.527581 0.857139 0.095903 Mo\n0.027581 0.642861 0.904097 Mo\n0.770551 0.563148 0.240475 Mo\n0.972419 0.142861 0.595903 Mo\n0.270551 0.936852 0.759525 Mo\n0.472419 0.357139 0.404097 Mo\n0.729449 0.436852 0.740475 Mo\n0.229449 0.063148 0.259525 Mo\n0.818884 0.976837 0.925502 H\n0.318884 0.523163 0.074498 H\n0.768659 0.162401 0.896989 H\n0.231341 0.662401 0.603011 H\n0.681116 0.023163 0.425502 H\n0.268659 0.337599 0.103011 H\n0.181116 0.476837 0.574498 H\n0.731341 0.837599 0.396989 H\n0.763870 0.962693 0.140625 O\n0.958712 0.497926 0.812211 O\n0.547871 0.650823 0.194927 O\n0.434490 0.896438 0.569800 O\n0.093057 0.074208 0.334873 O\n0.299775 0.768825 0.094905 O\n0.510199 0.028986 0.033763 O\n0.681021 0.247410 0.787328 O\n0.406943 0.925792 0.834873 O\n0.170492 0.192104 0.805557 O\n0.098591 0.901068 0.200141 O\n0.700225 0.268825 0.405095 O\n0.200225 0.231175 0.594905 O\n0.934490 0.603562 0.430200 O\n0.736130 0.037307 0.640625 O\n0.401409 0.098932 0.700141 O\n0.458712 0.002074 0.187789 O\n0.181021 0.252590 0.212672 O\n0.848933 0.307133 0.552279 O\n0.041288 0.997926 0.687789 O\n0.842388 0.102942 0.932136 O\n0.342388 0.397058 0.067864 O\n0.593057 0.425792 0.665127 O\n0.151067 0.807133 0.947721 O\n0.829508 0.692104 0.694443 O\n0.818979 0.752590 0.287328 O\n0.452129 0.150823 0.305073 O\n0.901409 0.401068 0.299859 O\n0.318979 0.747410 0.712672 O\n0.670492 0.307896 0.194443 O\n0.651067 0.692867 0.052279 O\n0.010199 0.471014 0.966237 O\n0.598591 0.598932 0.799859 O\n0.047871 0.849177 0.805073 O\n0.263870 0.537307 0.859375 O\n0.348933 0.192867 0.447721 O\n0.157612 0.602942 0.567864 O\n0.541288 0.502074 0.312211 O\n0.489801 0.528986 0.466237 O\n0.657612 0.897058 0.432136 O\n0.065510 0.103562 0.069800 O\n0.952129 0.349177 0.694927 O\n0.799775 0.731175 0.905095 O\n0.989801 0.971014 0.533763 O\n0.236130 0.462693 0.359375 O\n0.565510 0.396438 0.930200 O\n0.906943 0.574208 0.165127 O\n0.329508 0.807896 0.305557 O\n",
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"volume": 1094.491243044956,
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"formula_full": "Ba4 Te8 Mo8 H8 O48",
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"spacegroup": 19
},
{
"id": "mp-601377",
"created_at": "2022-09-04T14:48:23.400818Z",
"structure_string": "Ba4 Te8 Mo8 H8 O48\n1.0\n7.517914 0.000000 0.000000\n0.000000 7.742889 0.000000\n0.000000 0.000000 19.126473\nBa Te Mo H O\n4 8 8 8 48\ndirect\n0.247249 0.842064 0.444416 Ba\n0.752751 0.342064 0.055584 Ba\n0.747249 0.657936 0.555584 Ba\n0.252751 0.157936 0.944416 Ba\n0.989674 0.383817 0.396925 Te\n0.510326 0.616183 0.896925 Te\n0.339363 0.586338 0.262086 Te\n0.839363 0.913662 0.737914 Te\n0.010326 0.883817 0.103075 Te\n0.660637 0.086338 0.237914 Te\n0.489674 0.116183 0.603075 Te\n0.160637 0.413662 0.762086 Te\n0.530290 0.862281 0.092609 Mo\n0.030290 0.637719 0.907391 Mo\n0.773463 0.559522 0.241677 Mo\n0.969710 0.137719 0.592609 Mo\n0.273463 0.940478 0.758323 Mo\n0.469710 0.362281 0.407391 Mo\n0.726537 0.440478 0.741677 Mo\n0.226537 0.059522 0.258323 Mo\n0.873131 0.984888 0.905122 H\n0.373131 0.515112 0.094878 H\n0.721578 0.093687 0.933660 H\n0.278422 0.593687 0.566340 H\n0.626869 0.015112 0.405122 H\n0.221578 0.406313 0.066340 H\n0.126869 0.484888 0.594878 H\n0.778422 0.906313 0.433660 H\n0.765315 0.959629 0.139788 O\n0.959217 0.501707 0.816046 O\n0.548961 0.642941 0.198526 O\n0.443948 0.899067 0.566337 O\n0.095589 0.062434 0.335071 O\n0.306092 0.777033 0.093053 O\n0.524888 0.022437 0.025454 O\n0.666288 0.253181 0.784645 O\n0.404411 0.937566 0.835071 O\n0.170485 0.198905 0.806199 O\n0.099654 0.899590 0.197880 O\n0.693908 0.277033 0.406947 O\n0.193908 0.222967 0.593053 O\n0.943948 0.600933 0.433663 O\n0.734685 0.040371 0.639788 O\n0.400346 0.100410 0.697880 O\n0.459217 0.998293 0.183954 O\n0.166288 0.246819 0.215355 O\n0.843223 0.308843 0.556552 O\n0.040783 0.001707 0.683954 O\n0.849564 0.097459 0.927160 O\n0.349564 0.402541 0.072840 O\n0.595589 0.437566 0.664929 O\n0.156777 0.808843 0.943448 O\n0.829515 0.698905 0.693801 O\n0.833712 0.746819 0.284645 O\n0.451039 0.142941 0.301474 O\n0.900346 0.399590 0.302120 O\n0.333712 0.753181 0.715355 O\n0.670485 0.301095 0.193801 O\n0.656777 0.691157 0.056552 O\n0.024888 0.477563 0.974546 O\n0.599654 0.600410 0.802120 O\n0.048961 0.857059 0.801474 O\n0.265315 0.540371 0.860212 O\n0.343223 0.191157 0.443448 O\n0.150436 0.597459 0.572840 O\n0.540783 0.498293 0.316046 O\n0.475112 0.522437 0.474546 O\n0.650436 0.902541 0.427160 O\n0.056052 0.100933 0.066337 O\n0.951039 0.357059 0.698526 O\n0.806092 0.722967 0.906947 O\n0.975112 0.977563 0.525454 O\n0.234685 0.459629 0.360212 O\n0.556052 0.399067 0.933663 O\n0.904411 0.562434 0.164929 O\n0.329515 0.801095 0.306199 O\n",
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"formula_full": "Ba4 Te8 Mo8 H8 O48",
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},
{
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"structure_string": "Ba4 Mn2 V4 H2 O18\n1.0\n0.000000 -6.330344 0.000000\n-7.414689 0.000000 3.006212\n-0.023191 0.000000 -9.163613\nBa Mn V H O\n4 2 4 2 18\ndirect\n0.750000 0.323484 0.411128 Ba\n0.250000 0.676516 0.588872 Ba\n0.750000 0.730556 0.239390 Ba\n0.250000 0.269444 0.760610 Ba\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.250000 0.047080 0.331034 V\n0.750000 0.952920 0.668966 V\n0.750000 0.552531 0.825420 V\n0.250000 0.447469 0.174580 V\n0.750000 0.256346 0.013400 H\n0.250000 0.743654 0.986600 H\n0.487688 0.003048 0.214454 O\n0.987688 0.996952 0.785546 O\n0.512312 0.996952 0.785546 O\n0.012312 0.003048 0.214454 O\n0.530520 0.494752 0.702948 O\n0.030520 0.505248 0.297052 O\n0.469480 0.505248 0.297052 O\n0.969480 0.494752 0.702948 O\n0.750000 0.787563 0.948063 O\n0.250000 0.212437 0.051937 O\n0.250000 0.267506 0.453737 O\n0.750000 0.732494 0.546263 O\n0.750000 0.163178 0.063095 O\n0.250000 0.836822 0.936905 O\n0.250000 0.923982 0.446681 O\n0.750000 0.076018 0.553319 O\n0.750000 0.433543 0.948549 O\n0.250000 0.566457 0.051451 O\n",
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{
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{
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"band_gap": 1.3722,
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"total_magnetization": 3.9992823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.436000Z",
"spacegroup": 12
}
]
}