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{
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"results": [
{
"id": "mp-625809",
"created_at": "2022-09-04T14:47:19.912570Z",
"structure_string": "Ba2 H8 O12\n1.0\n4.481237 4.186375 0.000000\n-4.481237 4.186375 0.000000\n0.000000 0.504155 6.364415\nBa H O\n2 8 12\ndirect\n0.183990 0.816010 0.750000 Ba\n0.816010 0.183990 0.250000 Ba\n0.019009 0.654401 0.275649 H\n0.345599 0.980991 0.224351 H\n0.980991 0.345599 0.724351 H\n0.654401 0.019009 0.775649 H\n0.649890 0.722330 0.075443 H\n0.277670 0.350110 0.424557 H\n0.350110 0.277670 0.924557 H\n0.722330 0.649890 0.575443 H\n0.952752 0.762250 0.148654 O\n0.237750 0.047248 0.351346 O\n0.047248 0.237750 0.851346 O\n0.762250 0.952752 0.648654 O\n0.774133 0.618402 0.072178 O\n0.381598 0.225867 0.427822 O\n0.225867 0.381598 0.927822 O\n0.618402 0.774133 0.572178 O\n0.902911 0.470930 0.574703 O\n0.529070 0.097089 0.925297 O\n0.097089 0.529070 0.425297 O\n0.470930 0.902911 0.074703 O\n",
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"formula_full": "Ba2 H8 O12",
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{
"id": "mp-1182545",
"created_at": "2022-09-04T14:48:03.501812Z",
"structure_string": "Ba2 H32 O20\n1.0\n6.573589 0.000000 0.000000\n-0.507074 6.702108 0.000000\n-0.103480 -0.200693 11.431208\nBa H O\n2 32 20\ndirect\n0.005420 0.012361 0.508906 Ba\n0.990282 0.987691 0.005101 Ba\n0.448978 0.387192 0.434452 H\n0.413160 0.639133 0.953371 H\n0.609199 0.777546 0.632796 H\n0.673579 0.946520 0.733661 H\n0.435799 0.087057 0.650283 H\n0.393967 0.314184 0.625235 H\n0.738396 0.450040 0.618042 H\n0.900042 0.406052 0.523329 H\n0.057472 0.599319 0.654466 H\n0.292641 0.643187 0.629131 H\n0.569961 0.255139 0.094462 H\n0.588911 0.079803 0.002126 H\n0.244983 0.801115 0.234984 H\n0.397297 0.933588 0.149796 H\n0.899700 0.651071 0.194748 H\n0.673673 0.626411 0.131393 H\n0.093554 0.362134 0.236095 H\n0.288421 0.401842 0.146564 H\n0.310738 0.190052 0.294586 H\n0.471412 0.062507 0.363120 H\n0.702746 0.839122 0.284693 H\n0.596753 0.756855 0.398212 H\n0.037539 0.556646 0.375001 H\n0.259563 0.646966 0.405332 H\n0.792427 0.355294 0.359667 H\n0.250963 0.776607 0.800974 H\n0.435356 0.913759 0.865380 H\n0.631562 0.172066 0.837623 H\n0.203885 0.254987 0.786512 H\n0.272991 0.369403 0.902940 H\n0.742761 0.564816 0.911123 H\n0.963631 0.505231 0.873719 H\n0.494401 0.528413 0.588960 O\n0.508996 0.487425 0.090872 O\n0.484173 0.530905 0.459307 O\n0.483956 0.511686 0.963257 O\n0.665358 0.917881 0.644922 O\n0.325935 0.180204 0.650414 O\n0.880367 0.406947 0.611276 O\n0.168803 0.710029 0.657739 O\n0.597113 0.108558 0.088826 O\n0.264478 0.853376 0.155803 O\n0.791248 0.729700 0.167223 O\n0.176296 0.302442 0.175159 O\n0.366282 0.161105 0.373702 O\n0.655440 0.883242 0.364428 O\n0.131062 0.691394 0.372095 O\n0.934738 0.352188 0.383865 O\n0.304546 0.824668 0.879428 O\n0.652116 0.036562 0.861997 O\n0.151634 0.298931 0.863349 O\n0.883449 0.618647 0.893891 O\n",
"nsites": 54,
"nelements": 3,
"elements": [
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"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 2.066990855767233,
"density_atomic": 0.10722292822722693,
"volume": 503.62362689408326,
"volume_molar": 5.616467354107205,
"formula_full": "Ba2 H32 O20",
"formula_reduced": "Ba(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.69475531,
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"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -270.95475531,
"band_gap": 3.9041,
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"is_magnetic": false,
"total_magnetization": 0.0027087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.754000Z",
"spacegroup": 1
},
{
"id": "mp-626735",
"created_at": "2022-09-04T14:46:23.446729Z",
"structure_string": "Ba2 H8 O6\n1.0\n4.176213 0.000000 0.000000\n0.076872 6.439045 0.000000\n0.076499 2.389463 6.798832\nBa H O\n2 8 6\ndirect\n0.748847 0.134892 0.717987 Ba\n0.251153 0.865108 0.282013 Ba\n0.248164 0.350703 0.937435 H\n0.751836 0.649297 0.062565 H\n0.249907 0.767493 0.832258 H\n0.750093 0.232507 0.167742 H\n0.440626 0.315083 0.338798 H\n0.056337 0.319421 0.338208 H\n0.949321 0.659714 0.658901 H\n0.559374 0.684917 0.661202 H\n0.248051 0.389256 0.378609 O\n0.756223 0.598186 0.613853 O\n0.242579 0.200376 0.936128 O\n0.757421 0.799624 0.063872 O\n0.266992 0.818879 0.688848 O\n0.750587 0.171102 0.306521 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.4397109964069665,
"density_atomic": 0.08751481350879764,
"volume": 182.82619088700406,
"volume_molar": 6.881281600851049,
"formula_full": "Ba2 H8 O6",
"formula_reduced": "BaH4O3",
"formula_anonymous": "AB3C4",
"energy": -88.8786144,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.797000Z",
"spacegroup": 1
},
{
"id": "mp-627029",
"created_at": "2022-09-04T14:46:56.859163Z",
"structure_string": "Ba8 H16 O16\n1.0\n8.227623 0.000000 0.000000\n0.000000 7.086551 0.000000\n0.000000 5.229606 9.063282\nBa H O\n8 16 16\ndirect\n0.880087 0.325172 0.925661 Ba\n0.619913 0.325172 0.425661 Ba\n0.119913 0.674828 0.074339 Ba\n0.380087 0.674828 0.574339 Ba\n0.963194 0.928040 0.345808 Ba\n0.536806 0.928040 0.845808 Ba\n0.036806 0.071960 0.654192 Ba\n0.463194 0.071960 0.154192 Ba\n0.103640 0.652880 0.716645 H\n0.396360 0.652880 0.216645 H\n0.896360 0.347120 0.283355 H\n0.603640 0.347120 0.783355 H\n0.191090 0.228998 0.197893 H\n0.308910 0.228998 0.697893 H\n0.808910 0.771002 0.802107 H\n0.691090 0.771002 0.302107 H\n0.196833 0.178279 0.928578 H\n0.303167 0.178279 0.428578 H\n0.803167 0.821721 0.071422 H\n0.696833 0.821721 0.571422 H\n0.176142 0.558721 0.375941 H\n0.323858 0.558721 0.875941 H\n0.823858 0.441279 0.624059 H\n0.676142 0.441279 0.124059 H\n0.040816 0.688691 0.627092 O\n0.459184 0.688691 0.127092 O\n0.959184 0.311309 0.372908 O\n0.540816 0.311309 0.872908 O\n0.140009 0.257753 0.104102 O\n0.359991 0.257753 0.604102 O\n0.859991 0.742247 0.895898 O\n0.640009 0.742247 0.395898 O\n0.169310 0.106374 0.872831 O\n0.330690 0.106374 0.372831 O\n0.830690 0.893626 0.127169 O\n0.669310 0.893626 0.627169 O\n0.218129 0.707637 0.320442 O\n0.281871 0.707637 0.820442 O\n0.781871 0.292363 0.679558 O\n0.718129 0.292363 0.179558 O\n",
"nsites": 40,
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"elements": [
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"H",
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"density": 4.3073217261708905,
"density_atomic": 0.075694652178534,
"volume": 528.4389167368877,
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"formula_full": "Ba8 H16 O16",
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"formula_anonymous": "AB2C2",
"energy": -229.27852029,
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"updated_at": "2021-11-28T01:37:49.350000Z",
"spacegroup": 14
},
{
"id": "mp-625832",
"created_at": "2022-09-04T14:46:58.270453Z",
"structure_string": "Ba2 H8 O12\n1.0\n3.180305 4.232405 0.000000\n-3.180305 4.232405 0.000000\n0.000000 1.078133 8.478853\nBa H O\n2 8 12\ndirect\n0.202777 0.807024 0.769441 Ba\n0.807024 0.202777 0.269441 Ba\n0.728436 0.682666 0.567165 H\n0.317775 0.282154 0.969226 H\n0.282154 0.317775 0.469226 H\n0.682666 0.728436 0.067165 H\n0.632937 0.196456 0.641948 H\n0.196456 0.632937 0.141948 H\n0.801905 0.375529 0.893247 H\n0.375529 0.801905 0.393247 H\n0.814045 0.842416 0.563389 O\n0.152740 0.199457 0.976305 O\n0.199457 0.152740 0.476305 O\n0.842416 0.814045 0.063389 O\n0.662246 0.996929 0.694208 O\n0.999724 0.350681 0.844457 O\n0.350681 0.999724 0.344457 O\n0.996929 0.662246 0.194208 O\n0.603898 0.461902 0.575613 O\n0.528804 0.404376 0.955401 O\n0.404376 0.528804 0.455401 O\n0.461902 0.603898 0.075613 O\n",
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"formula_full": "Ba2 H8 O12",
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{
"id": "mp-626973",
"created_at": "2022-09-04T14:40:38.655875Z",
"structure_string": "Ba8 H16 O16\n1.0\n7.917330 0.000000 0.000000\n0.000000 6.815696 0.000000\n0.000000 6.085814 9.461065\nBa H O\n8 16 16\ndirect\n0.853892 0.354354 0.894243 Ba\n0.646108 0.354354 0.394243 Ba\n0.146108 0.645646 0.105757 Ba\n0.353892 0.645646 0.605757 Ba\n0.953300 0.963892 0.316424 Ba\n0.546700 0.963892 0.816424 Ba\n0.046700 0.036108 0.683576 Ba\n0.453300 0.036108 0.183576 Ba\n0.951366 0.569059 0.618208 H\n0.548634 0.569059 0.118208 H\n0.048634 0.430941 0.381792 H\n0.451366 0.430941 0.881792 H\n0.151464 0.200821 0.021780 H\n0.348536 0.200821 0.521780 H\n0.848536 0.799179 0.978220 H\n0.651464 0.799179 0.478220 H\n0.275333 0.186514 0.881224 H\n0.224667 0.186514 0.381224 H\n0.724667 0.813486 0.118776 H\n0.775333 0.813486 0.618776 H\n0.262183 0.536116 0.413695 H\n0.237817 0.536116 0.913695 H\n0.737817 0.463884 0.586305 H\n0.762183 0.463884 0.086305 H\n0.000702 0.700672 0.619500 O\n0.499298 0.700672 0.119500 O\n0.999298 0.299328 0.380500 O\n0.500702 0.299328 0.880500 O\n0.141095 0.265832 0.082375 O\n0.358905 0.265832 0.582375 O\n0.858905 0.734168 0.917625 O\n0.641095 0.734168 0.417625 O\n0.161861 0.116248 0.895345 O\n0.338139 0.116248 0.395345 O\n0.838139 0.883752 0.104655 O\n0.661861 0.883752 0.604655 O\n0.206790 0.684194 0.343056 O\n0.293210 0.684194 0.843056 O\n0.793210 0.315806 0.656944 O\n0.706790 0.315806 0.156944 O\n",
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"elements": [
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"density": 4.458339335634438,
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"volume": 510.5390719863412,
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"formula_full": "Ba8 H16 O16",
"formula_reduced": "Ba(HO)2",
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"energy": -231.13038146,
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"updated_at": "2021-11-28T01:35:03.691000Z",
"spacegroup": 14
},
{
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