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{
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"results": [
{
"id": "mp-1179353",
"created_at": "2022-09-04T14:39:22.596615Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.348909 5.196842 0.000000\n-4.348909 5.196842 0.000000\n0.000000 2.572928 11.151357\nSr H O\n2 32 20\ndirect\n0.961729 0.975055 0.733702 Sr\n0.975055 0.961729 0.233702 Sr\n0.742738 0.627401 0.663119 H\n0.873844 0.707501 0.544651 H\n0.066799 0.409056 0.647550 H\n0.127427 0.318601 0.527165 H\n0.392876 0.945287 0.590083 H\n0.390927 0.705221 0.636243 H\n0.539629 0.090918 0.688250 H\n0.597093 0.308370 0.642977 H\n0.090918 0.539629 0.188250 H\n0.308370 0.597093 0.142977 H\n0.705221 0.390927 0.136243 H\n0.945287 0.392876 0.090083 H\n0.627401 0.742738 0.163119 H\n0.707501 0.873844 0.044651 H\n0.409056 0.066799 0.147550 H\n0.318601 0.127427 0.027165 H\n0.330998 0.415095 0.324480 H\n0.009532 0.289386 0.377646 H\n0.983168 0.537712 0.390893 H\n0.728789 0.663479 0.397789 H\n0.650611 0.286091 0.357248 H\n0.714507 0.148808 0.474759 H\n0.353656 0.717738 0.347134 H\n0.277073 0.851126 0.449017 H\n0.717738 0.353656 0.847134 H\n0.851126 0.277073 0.949017 H\n0.286091 0.650611 0.857248 H\n0.148808 0.714507 0.974759 H\n0.289386 0.009532 0.877646 H\n0.415095 0.330998 0.824480 H\n0.663479 0.728789 0.897789 H\n0.537712 0.983168 0.890893 H\n0.527311 0.516505 0.680113 O\n0.516505 0.527311 0.180113 O\n0.466184 0.470093 0.311600 O\n0.470093 0.466184 0.811600 O\n0.867041 0.694597 0.634475 O\n0.124351 0.281450 0.616412 O\n0.303765 0.842516 0.605022 O\n0.643618 0.155957 0.632135 O\n0.155957 0.643618 0.132135 O\n0.842516 0.303765 0.105022 O\n0.694597 0.867041 0.134475 O\n0.281450 0.124351 0.116412 O\n0.101844 0.385276 0.380041 O\n0.862542 0.695123 0.399913 O\n0.759992 0.178725 0.387343 O\n0.279238 0.852969 0.362035 O\n0.852969 0.279238 0.862035 O\n0.178725 0.759992 0.887343 O\n0.385276 0.101844 0.880041 O\n0.695123 0.862542 0.899913 O\n",
"nsites": 54,
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"elements": [
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],
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"volume": 504.0545606911832,
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"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.17363881,
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"updated_at": "2021-11-28T01:34:34.671000Z",
"spacegroup": 9
},
{
"id": "mp-1179312",
"created_at": "2022-09-04T14:46:59.611586Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.613938 4.477430 0.000000\n-4.613938 4.477430 0.000000\n0.000000 0.190334 11.519211\nSr H O\n2 32 20\ndirect\n0.975632 0.008395 0.739666 Sr\n0.008395 0.975632 0.239666 Sr\n0.428471 0.972017 0.625872 H\n0.273680 0.841624 0.546996 H\n0.596737 0.270683 0.655633 H\n0.688518 0.156081 0.541175 H\n0.145301 0.328306 0.560657 H\n0.282324 0.420715 0.662442 H\n0.949543 0.571457 0.630952 H\n0.704315 0.606255 0.650832 H\n0.328306 0.145301 0.060657 H\n0.420715 0.282324 0.162442 H\n0.606255 0.704315 0.150832 H\n0.571457 0.949543 0.130952 H\n0.270683 0.596737 0.155633 H\n0.156081 0.688518 0.041175 H\n0.972017 0.428471 0.125872 H\n0.841624 0.273680 0.046996 H\n0.651399 0.048577 0.369118 H\n0.617635 0.299381 0.351137 H\n0.367820 0.710422 0.360403 H\n0.352479 0.958188 0.389962 H\n0.683328 0.643034 0.359304 H\n0.816768 0.717528 0.469902 H\n0.035502 0.353328 0.380686 H\n0.283637 0.370097 0.358526 H\n0.643034 0.683328 0.859304 H\n0.717528 0.816768 0.969902 H\n0.353328 0.035502 0.880686 H\n0.370097 0.283637 0.858526 H\n0.958188 0.352479 0.889962 H\n0.710422 0.367820 0.860403 H\n0.048577 0.651399 0.869118 H\n0.299381 0.617635 0.851137 H\n0.511459 0.468976 0.691042 O\n0.468976 0.511459 0.191042 O\n0.477341 0.501716 0.320144 O\n0.501716 0.477341 0.820144 O\n0.288171 0.901919 0.624834 O\n0.660843 0.130459 0.625082 O\n0.130554 0.372550 0.641862 O\n0.842592 0.680493 0.624558 O\n0.372550 0.130554 0.141862 O\n0.680493 0.842592 0.124558 O\n0.130459 0.660843 0.125082 O\n0.901919 0.288171 0.124834 O\n0.711699 0.187201 0.383087 O\n0.273020 0.827698 0.386357 O\n0.797774 0.742428 0.385145 O\n0.161054 0.273879 0.387757 O\n0.742428 0.797774 0.885145 O\n0.273879 0.161054 0.887757 O\n0.827698 0.273020 0.886357 O\n0.187201 0.711699 0.883087 O\n",
"nsites": 54,
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"elements": [
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],
"chemical_system": "H-O-Sr",
"density": 1.840363109875532,
"density_atomic": 0.11345939711442678,
"volume": 475.94118577537995,
"volume_molar": 5.307749655964163,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -284.5408727,
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"energy_uncorrected": -270.8008727,
"band_gap": 3.566,
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"updated_at": "2021-11-28T01:37:48.338000Z",
"spacegroup": 9
},
{
"id": "mp-626216",
"created_at": "2022-09-04T14:46:00.384175Z",
"structure_string": "Sr1 H16 O10\n1.0\n5.766333 0.000000 0.000000\n0.130441 6.373337 0.000000\n0.263275 0.039913 6.949002\nSr H O\n1 16 10\ndirect\n0.003542 0.988275 0.994161 Sr\n0.261073 0.293671 0.316688 H\n0.252983 0.412396 0.126655 H\n0.313549 0.686040 0.643242 H\n0.452107 0.793070 0.800998 H\n0.292239 0.076426 0.679265 H\n0.309549 0.334731 0.641506 H\n0.273088 0.666277 0.311829 H\n0.449344 0.757788 0.170834 H\n0.723518 0.637402 0.697410 H\n0.739183 0.579904 0.915190 H\n0.575883 0.229645 0.199878 H\n0.714638 0.326507 0.364378 H\n0.706509 0.686400 0.359322 H\n0.706695 0.940425 0.311349 H\n0.539766 0.220845 0.820188 H\n0.745426 0.310622 0.703631 H\n0.386393 0.504826 0.508435 O\n0.647521 0.514066 0.508232 O\n0.256995 0.266808 0.176936 O\n0.299495 0.808724 0.740964 O\n0.260424 0.215695 0.739489 O\n0.280110 0.724466 0.177921 O\n0.749464 0.701892 0.830236 O\n0.725080 0.210363 0.262923 O\n0.728414 0.799369 0.251982 O\n0.712649 0.234131 0.825352 O\n",
"nsites": 27,
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"elements": [
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"density": 1.7148959443264504,
"density_atomic": 0.10572427740654612,
"volume": 255.3812677874897,
"volume_molar": 5.696081266975988,
"formula_full": "Sr1 H16 O10",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -141.71340026,
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"updated_at": "2021-11-28T01:37:15.924000Z",
"spacegroup": 1
},
{
"id": "mp-1179371",
"created_at": "2022-09-04T14:45:05.108244Z",
"structure_string": "Sr1 H16 O10\n1.0\n4.563258 4.437778 0.000000\n-4.563258 4.437778 0.000000\n0.000000 0.143979 6.792341\nSr H O\n1 16 10\ndirect\n0.990011 0.009989 0.000000 Sr\n0.669119 0.664548 0.199587 H\n0.727200 0.850705 0.348733 H\n0.335324 0.325458 0.194313 H\n0.286468 0.094815 0.292177 H\n0.102348 0.713726 0.292475 H\n0.324251 0.671461 0.184238 H\n0.676408 0.340643 0.196214 H\n0.893545 0.301707 0.305973 H\n0.335452 0.330881 0.800413 H\n0.149295 0.272800 0.651267 H\n0.674542 0.664676 0.805687 H\n0.905185 0.713532 0.707823 H\n0.659357 0.323592 0.803786 H\n0.698293 0.106455 0.694027 H\n0.328539 0.675749 0.815762 H\n0.286274 0.897652 0.707525 H\n0.495923 0.503802 0.109932 O\n0.496198 0.504077 0.890068 O\n0.789033 0.755622 0.253812 O\n0.220243 0.224421 0.248599 O\n0.227913 0.784344 0.235293 O\n0.774979 0.229738 0.244261 O\n0.244378 0.210967 0.746188 O\n0.775579 0.779757 0.751401 O\n0.770262 0.225021 0.755739 O\n0.215656 0.772087 0.764707 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 1.5919768151390603,
"density_atomic": 0.09814624554066351,
"volume": 275.09967244558004,
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"formula_full": "Sr1 H16 O10",
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"formula_anonymous": "AB10C16",
"energy": -141.84186486000002,
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"spacegroup": 5
},
{
"id": "mp-625860",
"created_at": "2022-09-04T14:48:21.397286Z",
"structure_string": "Sr2 H32 O20\n1.0\n6.354607 0.000000 0.000000\n-0.198498 6.471307 0.000000\n-0.188701 -0.091638 11.316111\nSr H O\n2 32 20\ndirect\n0.004195 0.992117 0.738952 Sr\n0.014977 0.994976 0.260464 Sr\n0.969028 0.442708 0.625814 H\n0.728399 0.380980 0.641702 H\n0.278495 0.598616 0.646916 H\n0.148317 0.675243 0.534094 H\n0.400426 0.266893 0.647081 H\n0.453714 0.026488 0.627391 H\n0.604138 0.711700 0.646058 H\n0.677426 0.853992 0.536784 H\n0.291179 0.390698 0.149764 H\n0.031139 0.361496 0.130541 H\n0.958703 0.595435 0.139174 H\n0.701149 0.604992 0.151253 H\n0.577880 0.057085 0.137555 H\n0.723352 0.152911 0.040654 H\n0.389319 0.731511 0.158572 H\n0.305470 0.859184 0.047333 H\n0.040402 0.547095 0.372139 H\n0.284666 0.610230 0.356379 H\n0.729056 0.395520 0.346635 H\n0.859706 0.321751 0.460053 H\n0.612919 0.733186 0.357040 H\n0.563522 0.972938 0.375888 H\n0.404978 0.284651 0.354594 H\n0.334325 0.149355 0.467407 H\n0.718699 0.630362 0.853661 H\n0.847702 0.719538 0.966149 H\n0.308588 0.361995 0.849762 H\n0.169539 0.278306 0.957129 H\n0.396878 0.717901 0.854084 H\n0.371807 0.969051 0.873737 H\n0.646894 0.029865 0.875708 H\n0.629234 0.281466 0.851814 H\n0.504885 0.488583 0.681011 O\n0.480761 0.526675 0.187184 O\n0.500961 0.514684 0.318534 O\n0.513079 0.493733 0.813082 O\n0.866962 0.322731 0.615390 O\n0.139975 0.660793 0.621811 O\n0.336443 0.125878 0.621633 O\n0.662102 0.855791 0.624849 O\n0.164139 0.293160 0.120638 O\n0.840673 0.685418 0.128403 O\n0.717311 0.126011 0.126514 O\n0.325039 0.871921 0.133856 O\n0.141526 0.668719 0.378391 O\n0.868373 0.335822 0.372142 O\n0.678915 0.872231 0.384267 O\n0.347772 0.143190 0.379628 O\n0.829641 0.737423 0.879806 O\n0.195279 0.256054 0.872101 O\n0.303700 0.832476 0.881743 O\n0.721277 0.164513 0.880682 O\n",
"nsites": 54,
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"density": 1.8822569464065495,
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"volume": 465.3480506174418,
"volume_molar": 5.189613820758963,
"formula_full": "Sr2 H32 O20",
"formula_reduced": "Sr(H8O5)2",
"formula_anonymous": "AB10C16",
"energy": -285.00272247000004,
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"updated_at": "2021-11-28T01:39:11.704000Z",
"spacegroup": 1
},
{
"id": "mp-625824",
"created_at": "2022-09-04T14:44:00.868783Z",
"structure_string": "Sr2 H32 O20\n1.0\n4.688371 4.417757 0.000000\n-4.688371 4.417757 0.000000\n0.000000 0.082258 11.478496\nSr H O\n2 32 20\ndirect\n0.001549 0.999970 0.241335 Sr\n0.999970 0.001549 0.741335 Sr\n0.728787 0.387527 0.352899 H\n0.858221 0.308322 0.460019 H\n0.282235 0.611539 0.354147 H\n0.043675 0.563088 0.369503 H\n0.369482 0.021708 0.392140 H\n0.388975 0.272487 0.357382 H\n0.610068 0.960700 0.342581 H\n0.608476 0.709357 0.351709 H\n0.272487 0.388975 0.857382 H\n0.021708 0.369482 0.892140 H\n0.960700 0.610068 0.842581 H\n0.709357 0.608476 0.851709 H\n0.563088 0.043675 0.869503 H\n0.611539 0.282235 0.854147 H\n0.387527 0.728787 0.852899 H\n0.308322 0.858221 0.960019 H\n0.143626 0.688497 0.548822 H\n0.275066 0.604288 0.654992 H\n0.717364 0.370596 0.640973 H\n0.953349 0.447510 0.624753 H\n0.617764 0.717298 0.646759 H\n0.689094 0.860021 0.538670 H\n0.379018 0.280807 0.650265 H\n0.294653 0.156905 0.539536 H\n0.717298 0.617764 0.146759 H\n0.860021 0.689094 0.038670 H\n0.280807 0.379018 0.150265 H\n0.156905 0.294653 0.039536 H\n0.447510 0.953349 0.124753 H\n0.370596 0.717364 0.140973 H\n0.688497 0.143626 0.048822 H\n0.604288 0.275066 0.154992 H\n0.501916 0.489581 0.320122 O\n0.489581 0.501916 0.820122 O\n0.487793 0.501996 0.689545 O\n0.501996 0.487793 0.189545 O\n0.863792 0.323575 0.373520 O\n0.150497 0.679754 0.377704 O\n0.291747 0.145549 0.381855 O\n0.683858 0.848196 0.377631 O\n0.145549 0.291747 0.881855 O\n0.848196 0.683858 0.877631 O\n0.679754 0.150497 0.877704 O\n0.323575 0.863792 0.873520 O\n0.133799 0.660411 0.633670 O\n0.856012 0.320621 0.618311 O\n0.707061 0.845117 0.623556 O\n0.302478 0.146285 0.625182 O\n0.845117 0.707061 0.123556 O\n0.146285 0.302478 0.125182 O\n0.320621 0.856012 0.118311 O\n0.660411 0.133799 0.133670 O\n",
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"elements": [
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"formula_full": "Sr2 H32 O20",
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"energy": -284.72415096000003,
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"spacegroup": 9
},
{
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"energy_uncorrected": -271.50050013,
"band_gap": 3.9505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.878000Z",
"spacegroup": 1
}
]
}