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{
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{
"id": "jvasp-13356",
"created_at": "2022-09-04T14:36:58.251966Z",
"updated_at": "2022-09-04T14:36:58.251991Z",
"structure_string": "Mg3 H2 O6\n1.0\n3.134821 -0.000000 -0.000000\n-4.702230 8.730755 -1.108243\n-1.567410 2.467224 4.640300\nMg H O\n3 2 6\ndirect\n0.022786 0.708898 0.918880 Mg\n-0.000000 0.333333 0.000000 Mg\n0.977212 0.957768 0.081120 Mg\n0.709603 0.945953 0.581348 H\n0.290395 0.720713 0.418653 H\n0.312849 0.798372 0.230582 O\n0.687149 0.868294 0.769419 O\n0.339421 0.539621 0.059979 O\n0.795324 0.113847 0.249105 O\n0.660578 0.127045 0.940021 O\n0.204674 0.552818 0.750895 O\n",
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{
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"structure_string": "Mg3 H4 O5\n1.0\n1.553099 -2.690045 -0.000000\n1.553099 2.690045 -0.000000\n-0.000000 -0.000000 12.112118\nMg H O\n3 4 5\ndirect\n0.333333 0.666668 0.899450 Mg\n0.666668 0.333333 0.100550 Mg\n0.000000 0.000000 0.500000 Mg\n0.666668 0.333333 0.732025 H\n0.333333 0.666668 0.267975 H\n0.333333 0.666668 0.667480 H\n0.666668 0.333333 0.332520 H\n0.666668 0.333333 0.412710 O\n0.333333 0.666668 0.587290 O\n0.333333 0.666668 0.187644 O\n0.000000 0.000000 0.000000 O\n0.666668 0.333333 0.812356 O\n",
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"spacegroup": 164
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{
"id": "jvasp-13095",
"created_at": "2022-09-04T14:36:32.647024Z",
"updated_at": "2022-09-04T14:36:32.647051Z",
"structure_string": "Mg6 H4 O8\n1.0\n1.526590 -2.644130 0.000000\n1.526590 2.644130 -0.000000\n-0.000000 0.000000 19.437726\nMg H O\n6 4 8\ndirect\n0.333333 0.666667 0.752752 Mg\n0.666667 0.333333 0.627383 Mg\n0.333333 0.666667 0.372618 Mg\n0.666667 0.333333 0.247248 Mg\n0.000000 0.000000 0.121885 Mg\n0.000000 0.000000 0.878116 Mg\n0.666667 0.333333 0.477369 H\n0.333333 0.666667 0.522631 H\n0.666667 0.333333 0.017033 H\n0.333333 0.666667 0.982967 H\n0.000000 0.000000 0.690227 O\n0.666667 0.333333 0.067076 O\n0.000000 0.000000 0.309773 O\n0.333333 0.666667 0.572580 O\n0.666667 0.333333 0.427420 O\n0.333333 0.666667 0.932924 O\n0.666667 0.333333 0.815281 O\n0.333333 0.666667 0.184719 O\n",
"nsites": 18,
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"elements": [
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"density": 2.9402868995228526,
"density_atomic": 0.1147075058393119,
"volume": 156.92085594830485,
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"formula_full": "Mg6 H4 O8",
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"formula_anonymous": "A2B3C4",
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"spacegroup": 164
},
{
"id": "jvasp-115069",
"created_at": "2022-09-04T14:38:42.658298Z",
"updated_at": "2022-09-04T14:38:42.658324Z",
"structure_string": "Mg1 H2 O2\n1.0\n3.377028 0.000000 -0.000000\n-1.688514 2.924592 -0.000000\n-0.000000 0.000000 4.418551\nMg H O\n1 2 2\ndirect\n0.000000 0.000000 0.968399 Mg\n0.333334 0.666666 0.020259 H\n0.666667 0.333333 0.427667 H\n0.333334 0.666666 0.796048 O\n0.666667 0.333333 0.207091 O\n",
"nsites": 5,
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"volume": 43.639505555059756,
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"formula_full": "Mg1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 156
},
{
"id": "jvasp-115068",
"created_at": "2022-09-04T14:38:42.985025Z",
"updated_at": "2022-09-04T14:38:42.985047Z",
"structure_string": "Mg1 H1 O2\n1.0\n2.982523 0.000000 -0.000000\n-0.000000 2.982523 -0.000000\n-0.000000 0.000000 4.087927\nMg H O\n1 1 2\ndirect\n0.499999 0.499999 0.545415 Mg\n0.000000 0.000000 0.841171 H\n0.000000 0.000000 0.599418 O\n0.499999 0.499999 0.056548 O\n",
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{
"id": "jvasp-115064",
"created_at": "2022-09-04T14:38:42.976109Z",
"updated_at": "2022-09-04T14:38:42.976135Z",
"structure_string": "Mg1 H1 O1\n1.0\n5.602714 1.146180 0.000000\n1.067904 3.056281 0.000000\n0.000000 0.000000 3.369085\nMg H O\n1 1 1\ndirect\n0.294590 0.187485 0.000000 Mg\n-0.117272 0.060642 0.000000 H\n0.082288 -0.120296 0.000000 O\n",
"nsites": 3,
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"spacegroup": 6
},
{
"id": "jvasp-13094",
"created_at": "2022-09-04T14:36:30.850409Z",
"updated_at": "2022-09-04T14:36:30.850430Z",
"structure_string": "Mg4 H2 O5\n1.0\n1.519999 -2.632716 -0.000000\n1.519999 2.632716 -0.000000\n0.000000 0.000000 12.055698\nMg H O\n4 2 5\ndirect\n0.333333 0.666667 0.899229 Mg\n0.666667 0.333333 0.100771 Mg\n-0.000000 -0.000000 0.696857 Mg\n-0.000000 -0.000000 0.303143 Mg\n0.666667 0.333333 0.472461 H\n0.333333 0.666667 0.527539 H\n0.333333 0.666667 0.201733 O\n0.666667 0.333333 0.798267 O\n0.333333 0.666667 0.608205 O\n0.666667 0.333333 0.391796 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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"density_atomic": 0.114004767771003,
"volume": 96.48719272947669,
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"formula_full": "Mg4 H2 O5",
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"formula_anonymous": "A2B4C5",
"energy_above_hull": 1.2926476090909091,
"spacegroup": 164
},
{
"id": "jvasp-29829",
"created_at": "2022-09-04T14:37:35.860961Z",
"updated_at": "2022-09-04T14:37:35.860970Z",
"structure_string": "Mg1 H2 O2\n1.0\n3.162452 0.000046 -0.004349\n-1.581186 2.738694 0.000000\n0.006023 0.003477 4.684992\nMg H O\n1 2 2\ndirect\n-0.000000 0.061433 -0.000000 Mg\n0.333399 0.728218 0.568612 H\n0.666598 0.394819 0.431388 H\n0.333347 0.728133 0.776482 O\n0.666650 0.394784 0.223517 O\n",
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"formula_full": "Mg1 H2 O2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-30444",
"created_at": "2022-09-04T14:38:04.116170Z",
"updated_at": "2022-09-04T14:38:04.116194Z",
"structure_string": "Mg2 H8 N4 O16\n1.0\n5.645984 0.000000 0.034188\n0.000000 5.966101 0.000000\n-0.082272 0.000000 8.546176\nMg H N O\n2 8 4 16\ndirect\n0.000000 0.500001 0.000000 Mg\n0.999998 0.000000 0.500001 Mg\n0.581158 0.276114 -0.011469 H\n0.218087 0.834556 0.110804 H\n0.781911 0.334554 0.389198 H\n0.418843 0.776115 0.511471 H\n0.581157 0.223885 0.488530 H\n0.218088 0.665445 0.610804 H\n0.781912 0.165445 0.889197 H\n0.418844 0.723886 0.011470 H\n0.252673 0.149201 0.800548 N\n0.747328 0.649203 0.699453 N\n0.747327 0.850798 0.199452 N\n0.252672 0.350796 0.300547 N\n0.246192 0.749099 0.513373 O\n0.948416 0.614803 0.764678 O\n0.561622 0.574586 0.754970 O\n0.438380 0.074587 0.745032 O\n0.051583 0.114803 0.735323 O\n0.743171 0.765729 0.572693 O\n0.753808 0.250900 0.486627 O\n0.246191 0.750901 0.013374 O\n0.948417 0.885197 0.264679 O\n0.561620 0.925412 0.254969 O\n0.438378 0.425415 0.245030 O\n0.051584 0.385197 0.235323 O\n0.743172 0.734271 0.072692 O\n0.256828 0.265728 0.927308 O\n0.256829 0.234272 0.427308 O\n0.753809 0.249098 0.986628 O\n",
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],
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"formula_full": "Mg2 H8 N4 O16",
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{
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"updated_at": "2022-09-04T14:38:16.082618Z",
"structure_string": "Yb4 Mg4 Ni4 H16\n1.0\n6.589115 -0.000000 0.000000\n0.000000 6.589115 -0.000000\n-0.000000 -0.000000 6.589115\nYb Mg Ni H\n4 4 4 16\ndirect\n0.155932 0.655932 0.844067 Yb\n0.655932 0.844067 0.155932 Yb\n0.844067 0.155932 0.655932 Yb\n0.344068 0.344068 0.344068 Yb\n0.841074 0.341075 0.158925 Mg\n0.341075 0.158925 0.841074 Mg\n0.158925 0.841074 0.341075 Mg\n0.658925 0.658925 0.658925 Mg\n0.044045 0.044045 0.044045 Ni\n0.544044 0.455955 0.955955 Ni\n0.955955 0.544044 0.455955 Ni\n0.455955 0.955955 0.544044 Ni\n0.234788 0.057219 0.562642 H\n0.557219 0.937357 0.765211 H\n0.062642 0.265212 0.942780 H\n0.734788 0.442780 0.437357 H\n0.942780 0.062642 0.265212 H\n0.437357 0.734788 0.442780 H\n0.765211 0.557219 0.937357 H\n0.095028 0.404972 0.595028 H\n0.937357 0.765211 0.557219 H\n0.265212 0.942780 0.062642 H\n0.904971 0.904971 0.904971 H\n0.404972 0.595028 0.095028 H\n0.562642 0.234788 0.057219 H\n0.595028 0.095028 0.404972 H\n0.442780 0.437357 0.734788 H\n0.057219 0.562642 0.234788 H\n",
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"formula_full": "Yb4 Mg4 Ni4 H16",
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},
{
"id": "jvasp-36261",
"created_at": "2022-09-04T14:36:37.105941Z",
"updated_at": "2022-09-04T14:36:37.105966Z",
"structure_string": "Mg1 Ni1 H1\n1.0\n3.093901 0.000000 0.000000\n0.000000 3.093901 0.000000\n0.000000 -0.000000 3.241276\nMg Ni H\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500001 Ni\n0.500000 0.500000 0.000000 H\n",
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},
{
"id": "jvasp-52912",
"created_at": "2022-09-04T14:37:01.186297Z",
"updated_at": "2022-09-04T14:37:01.186322Z",
"structure_string": "Mg8 Ni4 H16\n1.0\n6.608645 3.189168 -2.865433\n-6.608645 3.189168 2.865433\n-0.007635 0.000000 6.473288\nMg Ni H\n8 4 16\ndirect\n0.776427 0.247073 0.582688 Mg\n0.247072 0.776427 0.917312 Mg\n0.223573 0.752928 0.417312 Mg\n0.752928 0.223573 0.082688 Mg\n0.968989 0.968990 0.750000 Mg\n0.031011 0.031011 0.250000 Mg\n0.468180 0.468181 0.750000 Mg\n0.531820 0.531820 0.250000 Mg\n0.349280 0.108131 0.078114 Ni\n0.108131 0.349281 0.421886 Ni\n0.650720 0.891869 0.921886 Ni\n0.891869 0.650720 0.578114 Ni\n0.890925 0.138755 0.930997 H\n0.138754 0.890926 0.569003 H\n0.308542 0.283389 0.060953 H\n0.283389 0.308542 0.439047 H\n0.691458 0.716612 0.939047 H\n0.716612 0.691459 0.560953 H\n0.464286 0.185846 0.875472 H\n0.485997 0.907977 0.696902 H\n0.535714 0.814155 0.124528 H\n0.814155 0.535714 0.375472 H\n0.514003 0.092024 0.303098 H\n0.092024 0.514003 0.196902 H\n0.861246 0.109075 0.430997 H\n0.907976 0.485998 0.803098 H\n0.185845 0.464287 0.624528 H\n0.109075 0.861246 0.069003 H\n",
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"formula_full": "Mg8 Ni4 H16",
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"spacegroup": 15
}
]
}