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{
"id": "mp-643718",
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"structure_string": "Ba2 Mg2 H8\n1.0\n2.100009 -6.887601 0.000000\n2.100009 6.887601 0.000000\n0.000000 0.000000 5.707621\nBa Mg H\n2 2 8\ndirect\n0.637427 0.362573 0.750000 Ba\n0.362573 0.637427 0.250000 Ba\n0.905025 0.094975 0.750000 Mg\n0.094975 0.905025 0.250000 Mg\n0.811113 0.188887 0.990378 H\n0.188887 0.811113 0.009622 H\n0.811113 0.188887 0.509622 H\n0.188887 0.811113 0.490378 H\n0.418964 0.581036 0.750000 H\n0.581036 0.418964 0.250000 H\n0.000000 0.000000 0.000000 H\n0.000000 0.000000 0.500000 H\n",
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{
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"structure_string": "Ba2 Mg1 H6\n1.0\n2.867909 -4.967364 0.000000\n2.867909 4.967364 0.000000\n0.000000 0.000000 4.542894\nBa Mg H\n2 1 6\ndirect\n0.666667 0.333333 0.266096 Ba\n0.333333 0.666667 0.733904 Ba\n0.000000 0.000000 0.000000 Mg\n0.828678 0.657356 0.775899 H\n0.828678 0.171322 0.775899 H\n0.342644 0.171322 0.775899 H\n0.171322 0.342644 0.224101 H\n0.171322 0.828678 0.224101 H\n0.657356 0.828678 0.224101 H\n",
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"formula_full": "Ba2 Mg1 H6",
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},
{
"id": "mp-733604",
"created_at": "2022-09-04T14:42:07.540253Z",
"structure_string": "Ba4 Mg6 H20\n1.0\n2.934488 9.016388 0.000000\n-2.934488 9.016388 0.000000\n0.000000 2.981850 7.280107\nBa Mg H\n4 6 20\ndirect\n0.285752 0.285752 0.307275 Ba\n0.714248 0.714248 0.692725 Ba\n0.384376 0.384376 0.723827 Ba\n0.615624 0.615624 0.276173 Ba\n0.072727 0.072727 0.554742 Mg\n0.927273 0.927273 0.445258 Mg\n0.173078 0.173078 0.988662 Mg\n0.826922 0.826922 0.011338 Mg\n0.744997 0.255003 0.000000 Mg\n0.255003 0.744997 0.000000 Mg\n0.848944 0.369958 0.984556 H\n0.369958 0.848944 0.984556 H\n0.151056 0.630042 0.015444 H\n0.630042 0.151056 0.015444 H\n0.914555 0.385202 0.515533 H\n0.385202 0.914555 0.515533 H\n0.085445 0.614798 0.484467 H\n0.614798 0.085445 0.484467 H\n0.022896 0.022896 0.823536 H\n0.977104 0.977104 0.176464 H\n0.135337 0.135337 0.256431 H\n0.864663 0.864663 0.743569 H\n0.231498 0.231498 0.724397 H\n0.768502 0.768502 0.275603 H\n0.526008 0.526008 0.816038 H\n0.473992 0.473992 0.183962 H\n0.779660 0.220340 0.500000 H\n0.220340 0.779660 0.500000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.000000 H\n",
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"elements": [
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"volume": 385.24116570407995,
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"formula_full": "Ba4 Mg6 H20",
"formula_reduced": "Ba2Mg3H10",
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"energy": -99.22155334,
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"updated_at": "2021-11-28T01:35:34.991000Z",
"spacegroup": 12
},
{
"id": "mp-697671",
"created_at": "2022-09-04T14:42:49.274621Z",
"structure_string": "Ba6 Mg7 H26\n1.0\n-2.906725 5.989283 7.495582\n2.906725 -5.989283 7.495582\n2.906725 5.989283 -7.495582\nBa Mg H\n6 7 26\ndirect\n0.906106 0.647313 0.258793 Ba\n0.093894 0.352687 0.741207 Ba\n0.611480 0.352687 0.258793 Ba\n0.388520 0.647313 0.741207 Ba\n0.644172 0.144172 0.500000 Ba\n0.355828 0.855828 0.500000 Ba\n0.781652 0.781652 0.000000 Mg\n0.218348 0.218348 0.000000 Mg\n0.257998 0.000000 0.257998 Mg\n0.742002 0.000000 0.742002 Mg\n0.000000 0.254922 0.254922 Mg\n0.000000 0.745078 0.745078 Mg\n0.500000 0.500000 0.000000 Mg\n0.867032 0.986313 0.343931 H\n0.132968 0.476899 0.119281 H\n0.357618 0.013687 0.880719 H\n0.642382 0.523101 0.656069 H\n0.132968 0.013687 0.656069 H\n0.867032 0.523101 0.880719 H\n0.642382 0.986313 0.119281 H\n0.357618 0.476899 0.343931 H\n0.385536 0.249192 0.634728 H\n0.614464 0.249192 0.863656 H\n0.385536 0.750808 0.136344 H\n0.614464 0.750808 0.365272 H\n0.162415 0.265468 0.427883 H\n0.837585 0.265468 0.103053 H\n0.162415 0.734532 0.896947 H\n0.837585 0.734532 0.572117 H\n0.147522 0.872316 0.275206 H\n0.852478 0.127684 0.724794 H\n0.402890 0.127684 0.275206 H\n0.597110 0.872316 0.724794 H\n0.910086 0.410086 0.500000 H\n0.089914 0.589914 0.500000 H\n0.913385 0.913385 0.000000 H\n0.086615 0.086615 0.000000 H\n0.629551 0.629551 0.000000 H\n0.370449 0.370449 0.000000 H\n",
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"elements": [
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"chemical_system": "Ba-H-Mg",
"density": 3.2458938801219066,
"density_atomic": 0.07471718060168452,
"volume": 521.968303487093,
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"formula_full": "Ba6 Mg7 H26",
"formula_reduced": "Ba6Mg7H26",
"formula_anonymous": "A6B7C26",
"energy": -130.08834828,
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"updated_at": "2021-11-28T01:36:09.941000Z",
"spacegroup": 71
},
{
"id": "mp-1236219",
"created_at": "2022-09-04T14:46:26.647075Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.000000 -5.893335 0.000000\n4.625139 -2.946668 -2.303849\n4.772196 -2.946668 5.834816\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Li\n0.600177 0.096152 0.703495 V\n0.399823 0.903848 0.296505 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.254764 0.749642 0.740828 H\n0.745236 0.250358 0.259172 H\n0.245483 0.218167 0.817206 O\n0.719144 0.218167 0.817206 O\n0.754517 0.781833 0.182794 O\n0.280856 0.781833 0.182794 O\n0.719052 0.748062 0.813835 O\n0.280948 0.251938 0.186165 O\n0.329864 0.811230 0.529043 O\n0.670136 0.188770 0.470957 O\n0.207348 0.707577 0.877727 O\n0.792652 0.292423 0.122273 O\n",
"nsites": 19,
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"elements": [
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"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
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"updated_at": "2021-11-28T01:37:35.593000Z",
"spacegroup": 12
},
{
"id": "mp-1236326",
"created_at": "2022-09-04T14:46:27.921829Z",
"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n-0.001711 -6.018064 -0.008218\n4.587034 -3.010749 -2.457079\n4.490147 -2.999878 5.680836\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.953626 0.611547 0.483615 Ba\n0.131335 0.050400 0.682372 Li\n0.582828 0.081469 0.750534 V\n0.410408 0.932811 0.246716 V\n0.992843 0.003822 0.009598 Ni\n0.994320 0.497242 0.996180 Ni\n0.511417 0.497033 0.996169 Ni\n0.297541 0.676540 0.728989 H\n0.731547 0.252009 0.285780 H\n0.214184 0.214806 0.815885 O\n0.752992 0.215039 0.816524 O\n0.762915 0.794996 0.170846 O\n0.271491 0.795200 0.170509 O\n0.720218 0.724191 0.833035 O\n0.276917 0.271979 0.174168 O\n0.331427 0.849578 0.488324 O\n0.689430 0.122363 0.502128 O\n0.221772 0.691953 0.862760 O\n0.777791 0.300356 0.144198 O\n",
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"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
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{
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"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n-0.040170 -6.028034 -0.003536\n4.709212 -2.983936 -2.213226\n4.811295 -2.979475 5.511333\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.096479 0.469801 0.492279 Ba\n0.523839 0.793990 0.641625 Li\n0.587274 0.106587 0.745056 V\n0.429780 0.910217 0.244471 V\n0.007470 0.020699 0.991269 Ni\n0.002622 0.505447 0.004159 Ni\n0.518494 0.500761 0.993928 Ni\n0.195672 0.765120 0.729404 H\n0.735939 0.223452 0.282347 H\n0.229171 0.246007 0.832565 O\n0.740443 0.261011 0.799277 O\n0.772294 0.779739 0.178310 O\n0.298137 0.778727 0.161554 O\n0.729824 0.734023 0.822550 O\n0.296656 0.262594 0.173615 O\n0.330932 0.804112 0.489228 O\n0.590266 0.133657 0.510251 O\n0.211401 0.733685 0.858473 O\n0.797056 0.282873 0.141306 O\n",
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{
"id": "mp-1235151",
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"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.075784 -6.154398 -0.138011\n4.730452 -3.187037 -2.477065\n4.637240 -3.005911 5.527580\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.944734 0.515029 0.482839 Ba\n0.601587 0.133010 0.109744 Li\n0.597189 0.092000 0.739045 V\n0.378982 0.880108 0.285141 V\n0.041582 0.012586 0.975189 Ni\n0.005250 0.504919 0.007994 Ni\n0.506877 0.560308 0.976006 Ni\n0.267444 0.737189 0.720758 H\n0.757770 0.258734 0.261225 H\n0.249201 0.225949 0.810201 O\n0.717168 0.224557 0.832825 O\n0.742401 0.777637 0.174927 O\n0.251069 0.766368 0.176876 O\n0.729537 0.748033 0.811702 O\n0.246279 0.243082 0.202047 O\n0.388252 0.773430 0.521481 O\n0.702225 0.162317 0.500523 O\n0.208566 0.710225 0.866036 O\n0.788886 0.299519 0.120439 O\n",
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"formula_full": "Ba1 Li1 V2 Ni3 H2 O10",
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{
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"structure_string": "Ba1 Li1 V2 Ni3 H2 O10\n1.0\n0.009230 -5.971456 -0.003501\n4.821051 -2.978403 -1.812560\n5.440366 -3.004223 5.507764\nBa Li V Ni H O\n1 1 2 3 2 10\ndirect\n0.112902 0.299037 0.476656 Ba\n0.822283 0.680048 0.692252 Li\n0.537161 0.181299 0.745243 V\n0.453321 0.833559 0.255107 V\n0.991908 0.021911 0.994336 Ni\n0.990372 0.503701 0.012916 Ni\n0.495021 0.504572 0.010243 Ni\n0.258041 0.744859 0.737105 H\n0.765142 0.174637 0.292267 H\n0.170084 0.317672 0.805704 O\n0.708252 0.318504 0.803756 O\n0.799407 0.710411 0.201960 O\n0.285647 0.712335 0.198535 O\n0.659646 0.792555 0.891797 O\n0.318584 0.209117 0.153495 O\n0.366964 0.758473 0.493387 O\n0.668074 0.133027 0.530073 O\n0.191621 0.756789 0.861128 O\n0.801404 0.243328 0.152374 O\n",
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{
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"formula_full": "Ba38 Na58 Li26 H1",
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{
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{
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}