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{
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{
"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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{
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"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-55691",
"created_at": "2022-09-04T14:38:10.489188Z",
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"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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"spacegroup": 62
},
{
"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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],
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"density_atomic": 0.09121965757709546,
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"formula_full": "Na3 Mg1 P2 H1 O8",
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"spacegroup": 2
},
{
"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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"density_atomic": 0.0876078091273997,
"volume": 194.04662859766893,
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"formula_full": "Na2 Mg1 H4 S2 O8",
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},
{
"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",
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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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"volume": 31.02621796593083,
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"formula_full": "Mg1 Ni1 H1",
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"spacegroup": 123
},
{
"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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{
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"created_at": "2022-09-04T14:37:27.543902Z",
"updated_at": "2022-09-04T14:37:27.543922Z",
"structure_string": "Mg1 Ni1 H2\n1.0\n3.271010 -0.000000 0.000000\n-0.000000 3.271010 -0.000000\n0.000000 -0.000000 3.197257\nMg Ni H\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500001 Ni\n0.000000 0.500000 0.500001 H\n0.500000 0.000000 0.500001 H\n",
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},
{
"id": "jvasp-35665",
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"updated_at": "2022-09-04T14:37:30.581363Z",
"structure_string": "Mg1 Ni1 H3\n1.0\n3.344054 0.000000 -0.000000\n0.000000 3.344054 0.000000\n0.000000 -0.000000 3.344054\nMg Ni H\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Mg\n0.499999 0.499999 0.499999 Ni\n0.499999 0.499999 0.000000 H\n0.499999 0.000000 0.499999 H\n0.000000 0.499999 0.499999 H\n",
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},
{
"id": "jvasp-51740",
"created_at": "2022-09-04T14:38:16.082579Z",
"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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{
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"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",
"nsites": 30,
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"formula_full": "Mg2 H8 N4 O16",
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}
]
}