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{
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"results": [
{
"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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"density": 4.496062316240393,
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"volume": 31.02621796593083,
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"formula_full": "Mg1 Ni1 H1",
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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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{
"id": "jvasp-52411",
"created_at": "2022-09-04T14:37:00.497086Z",
"updated_at": "2022-09-04T14:37:00.497107Z",
"structure_string": "Na2 Mg1 H4 S2 O8\n1.0\n5.195710 0.030838 0.004627\n-1.688401 5.632968 -0.137524\n-2.501563 -2.316526 6.671637\nNa Mg H S O\n2 1 4 2 8\ndirect\n0.344372 0.005807 0.675771 Na\n0.655629 -0.005807 0.324230 Na\n0.500001 0.500000 0.500001 Mg\n0.270217 0.236827 0.101067 H\n0.729785 0.763173 0.898934 H\n0.143774 0.043872 0.201771 H\n0.856228 0.956129 0.798230 H\n0.077357 0.400828 0.744228 S\n0.922645 0.599172 0.255774 S\n0.320401 0.195587 0.228330 O\n0.264478 0.699349 0.358176 O\n0.735524 0.300652 0.641826 O\n0.857894 0.778851 0.139629 O\n0.142108 0.221149 0.860372 O\n0.843058 0.684464 0.434605 O\n0.156944 0.315536 0.565397 O\n0.679601 0.804414 0.771671 O\n",
"nsites": 17,
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"elements": [
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],
"chemical_system": "H-Mg-Na-O-S",
"density": 2.2800525859156444,
"density_atomic": 0.0876078091273997,
"volume": 194.04662859766893,
"volume_molar": 6.873977125991786,
"formula_full": "Na2 Mg1 H4 S2 O8",
"formula_reduced": "Na2MgH4(SO4)2",
"formula_anonymous": "AB2C2D4E8",
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"spacegroup": 2
},
{
"id": "jvasp-96950",
"created_at": "2022-09-04T14:36:33.477992Z",
"updated_at": "2022-09-04T14:36:33.478020Z",
"structure_string": "Na4 Mg2 H16 S4 O24\n1.0\n5.347444 0.000000 -0.998922\n0.000000 8.213124 0.000000\n0.077725 0.000000 11.101415\nNa Mg H S O\n4 2 16 4 24\ndirect\n0.878855 0.577910 0.136305 Na\n0.878855 0.922089 0.636305 Na\n0.121145 0.077910 0.363695 Na\n0.121145 0.422089 0.863695 Na\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.783819 0.359269 0.659936 H\n0.235957 0.719400 0.011070 H\n0.333547 0.701175 0.638240 H\n0.333547 0.798825 0.138241 H\n0.666454 0.201175 0.861759 H\n0.767596 0.946497 0.183464 H\n0.235958 0.780600 0.511069 H\n0.666453 0.298825 0.361759 H\n0.232404 0.446497 0.316536 H\n0.216182 0.859268 0.840063 H\n0.216182 0.640731 0.340064 H\n0.764043 0.280600 0.988930 H\n0.783818 0.140731 0.159936 H\n0.764042 0.219400 0.488930 H\n0.767596 0.553503 0.683464 H\n0.232404 0.053503 0.816536 H\n0.382086 0.291743 0.136255 S\n0.617914 0.708257 0.863745 S\n0.617913 0.791742 0.363745 S\n0.382087 0.208257 0.636255 S\n0.684008 0.863217 0.929456 O\n0.684008 0.636782 0.429456 O\n0.315992 0.363217 0.570543 O\n0.179884 0.713066 0.575287 O\n0.179883 0.786933 0.075287 O\n0.639422 0.726546 0.731277 O\n0.820116 0.286934 0.424712 O\n0.878880 0.463788 0.664311 O\n0.315992 0.136782 0.070544 O\n0.778243 0.925249 0.419505 O\n0.221757 0.425249 0.080494 O\n0.121121 0.963787 0.835689 O\n0.360578 0.273453 0.268723 O\n0.650746 0.171571 0.632162 O\n0.650746 0.328429 0.132162 O\n0.360578 0.226546 0.768723 O\n0.639422 0.773453 0.231277 O\n0.878880 0.036212 0.164311 O\n0.221757 0.074751 0.580494 O\n0.121120 0.536212 0.335689 O\n0.349254 0.828429 0.367838 O\n0.778243 0.574750 0.919505 O\n0.349255 0.671570 0.867838 O\n0.820117 0.213066 0.924712 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 2.2752901221288884,
"density_atomic": 0.10241637678858442,
"volume": 488.20317187371074,
"volume_molar": 5.880056441003919,
"formula_full": "Na4 Mg2 H16 S4 O24",
"formula_reduced": "Na2MgH8(SO6)2",
"formula_anonymous": "AB2C2D8E12",
"energy_above_hull": 2.546592362,
"spacegroup": 14
},
{
"id": "jvasp-85675",
"created_at": "2022-09-04T14:35:45.521889Z",
"updated_at": "2022-09-04T14:35:45.521920Z",
"structure_string": "Na3 Mg1 P2 H1 O8\n1.0\n4.640182 0.000239 -2.395549\n-0.159184 6.833922 -0.186110\n0.022154 -0.001581 5.174204\nNa Mg P H O\n3 1 2 1 8\ndirect\n0.295007 0.785545 0.661641 Na\n0.704992 0.214455 0.338358 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mg\n0.355243 0.242700 0.660455 P\n0.644757 0.757300 0.339543 P\n0.500000 0.500000 -0.000000 H\n0.217454 0.097851 0.784073 O\n0.782546 0.902149 0.215926 O\n0.683143 0.211565 0.787427 O\n0.316856 0.788435 0.212571 O\n0.313081 0.456541 0.758365 O\n0.686919 0.543459 0.241634 O\n0.791309 0.772090 0.674316 O\n0.208691 0.227910 0.325683 O\n",
"nsites": 15,
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"elements": [
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],
"chemical_system": "H-Mg-Na-O-P",
"density": 2.870175864963189,
"density_atomic": 0.09121965757709546,
"volume": 164.43824059877178,
"volume_molar": 6.601801541417003,
"formula_full": "Na3 Mg1 P2 H1 O8",
"formula_reduced": "Na3MgP2HO8",
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"energy_above_hull": 1.89819967,
"spacegroup": 2
},
{
"id": "jvasp-55691",
"created_at": "2022-09-04T14:38:10.489188Z",
"updated_at": "2022-09-04T14:38:10.489207Z",
"structure_string": "Na4 Mg4 H12\n1.0\n5.342049 0.000000 0.000000\n0.000000 5.429977 0.000000\n0.000000 0.000000 7.627233\nNa Mg H\n4 4 12\ndirect\n0.005798 0.031868 0.250000 Na\n0.494202 0.531869 0.250000 Na\n0.505798 0.468132 0.750000 Na\n0.994202 0.968132 0.750000 Na\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.795542 0.206017 0.543052 H\n0.417377 0.025945 0.750000 H\n0.704459 0.706017 0.956947 H\n0.704459 0.706017 0.543052 H\n0.295541 0.293984 0.043052 H\n0.295541 0.293984 0.456947 H\n0.582623 0.974055 0.250000 H\n0.795542 0.206017 0.956947 H\n0.082623 0.525946 0.750000 H\n0.204459 0.793984 0.043052 H\n0.917377 0.474055 0.250000 H\n0.204459 0.793984 0.456947 H\n",
"nsites": 20,
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"density": 1.5106528512056245,
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"volume": 221.24469750665867,
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"formula_full": "Na4 Mg4 H12",
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},
{
"id": "jvasp-116153",
"created_at": "2022-09-04T14:38:30.453026Z",
"updated_at": "2022-09-04T14:38:30.453057Z",
"structure_string": "Mg1 H1 N1\n1.0\n-0.000000 2.358827 2.358827\n2.358827 0.000000 2.358827\n2.358827 2.358827 0.000000\nMg H N\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 H\n0.000000 0.000000 0.000000 N\n",
"nsites": 3,
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"elements": [
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],
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"density": 2.4873698395392694,
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"volume": 26.249332635126706,
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"spacegroup": 216
},
{
"id": "jvasp-116155",
"created_at": "2022-09-04T14:38:49.463104Z",
"updated_at": "2022-09-04T14:38:49.463131Z",
"structure_string": "Mg1 H1 N1\n1.0\n-1.562118 1.562118 2.601193\n1.562118 -1.562118 2.601193\n1.562118 1.562118 -2.601193\nMg H N\n1 1 1\ndirect\n0.953405 0.953405 0.000000 Mg\n0.349738 0.349738 0.000000 H\n0.546853 0.546853 0.000000 N\n",
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"volume": 25.389856212355944,
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"spacegroup": 107
},
{
"id": "jvasp-116151",
"created_at": "2022-09-04T14:38:47.856570Z",
"updated_at": "2022-09-04T14:38:47.856587Z",
"structure_string": "Mg1 H1 N1\n1.0\n3.398590 -0.000000 -0.000000\n-1.699295 2.943265 0.000000\n0.000000 -0.000000 4.010126\nMg H N\n1 1 1\ndirect\n0.333332 0.666665 0.000000 Mg\n0.000000 0.000000 0.000000 H\n0.666666 0.333333 0.000000 N\n",
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},
{
"id": "jvasp-12708",
"created_at": "2022-09-04T14:38:07.506763Z",
"updated_at": "2022-09-04T14:38:07.506792Z",
"structure_string": "Mg2 Mo2 H4 O10\n1.0\n5.667948 0.009181 -0.026057\n-1.640674 5.612098 -0.005940\n-0.595630 -1.504828 6.727520\nMg Mo H O\n2 2 4 10\ndirect\n0.640799 0.708007 0.194465 Mg\n0.359202 0.291992 0.805535 Mg\n0.745062 0.879049 0.748405 Mo\n0.254939 0.120951 0.251595 Mo\n0.079249 0.597806 0.192478 H\n0.920752 0.402194 0.807521 H\n0.873208 0.351774 0.202004 H\n0.126793 0.648226 0.797996 H\n0.077603 0.967405 0.790143 O\n0.922398 0.032594 0.209857 O\n0.637999 0.767656 0.494474 O\n0.362002 0.232343 0.505526 O\n0.379097 0.359951 0.122809 O\n0.354226 0.862266 0.169724 O\n0.620904 0.640049 0.877190 O\n0.090178 0.469749 0.777870 O\n0.645775 0.137734 0.830276 O\n0.909823 0.530250 0.222130 O\n",
"nsites": 18,
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],
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"volume": 213.89549018263935,
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"formula_full": "Mg2 Mo2 H4 O10",
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"spacegroup": 2
},
{
"id": "jvasp-56088",
"created_at": "2022-09-04T14:37:27.995971Z",
"updated_at": "2022-09-04T14:37:27.995992Z",
"structure_string": "Mg8 H16\n1.0\n4.792072 -0.000000 0.000000\n0.000000 4.876557 0.000000\n0.000000 0.000000 9.374959\nMg H\n8 16\ndirect\n0.278710 0.027864 0.117974 Mg\n0.221290 0.527864 0.882027 Mg\n0.721290 0.472137 0.617974 Mg\n0.778709 0.472137 0.117974 Mg\n0.778709 0.972137 0.382026 Mg\n0.278710 0.527864 0.382026 Mg\n0.221290 0.027864 0.617974 Mg\n0.721290 0.972137 0.882027 Mg\n0.158780 0.874119 0.294943 H\n0.658780 0.125882 0.205057 H\n0.477732 0.756657 0.526359 H\n0.522267 0.743344 0.026359 H\n0.841219 0.125882 0.705057 H\n0.841219 0.625882 0.794943 H\n0.977732 0.243343 0.973641 H\n0.977732 0.743344 0.526359 H\n0.341219 0.874119 0.794943 H\n0.341219 0.374118 0.705057 H\n0.158780 0.374118 0.205057 H\n0.022268 0.756657 0.026359 H\n0.022268 0.256657 0.473641 H\n0.522267 0.243343 0.473641 H\n0.477732 0.256657 0.973641 H\n0.658780 0.625882 0.294943 H\n",
"nsites": 24,
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"elements": [
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],
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"density": 1.5960021537082307,
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"volume": 219.08165677967253,
"volume_molar": 5.497252396088318,
"formula_full": "Mg8 H16",
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"spacegroup": 61
},
{
"id": "jvasp-12558",
"created_at": "2022-09-04T14:38:11.772612Z",
"updated_at": "2022-09-04T14:38:11.772642Z",
"structure_string": "Mg4 H8\n1.0\n3.132082 -0.000000 0.000000\n-0.000000 5.258127 0.000000\n0.000000 0.000000 6.014893\nMg H\n4 8\ndirect\n0.250000 0.749956 0.599613 Mg\n0.749999 0.250045 0.400386 Mg\n0.250000 0.249955 0.900386 Mg\n0.749999 0.750045 0.099614 Mg\n0.250000 0.481856 0.163084 H\n0.749999 0.518145 0.836916 H\n0.250000 0.981856 0.336916 H\n0.749999 0.018145 0.663084 H\n0.749999 0.638111 0.422074 H\n0.250000 0.361889 0.577926 H\n0.749999 0.138111 0.077926 H\n0.250000 0.861889 0.922074 H\n",
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],
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"formula_full": "Mg4 H8",
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}
]
}