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{
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{
"id": "jvasp-115074",
"created_at": "2022-09-04T14:38:43.055399Z",
"updated_at": "2022-09-04T14:38:43.055424Z",
"structure_string": "Mg1 P1 H1\n1.0\n0.000000 2.888211 2.888211\n2.888211 0.000000 2.888211\n2.888211 2.888211 0.000000\nMg P H\n1 1 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 P\n0.749999 0.749999 0.749999 H\n",
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{
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"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.908585 -0.055287 -0.811275\n-0.922805 5.836340 -0.811275\n-0.047682 -0.055287 5.963830\nMg Te H O\n1 1 12 9\ndirect\n0.002956 0.002956 0.002956 Mg\n0.553387 0.553387 0.553386 Te\n0.031900 0.538961 0.957487 H\n0.957488 0.031900 0.538961 H\n0.632312 0.737348 0.127370 H\n0.127371 0.632312 0.737348 H\n0.176003 0.814579 0.384308 H\n0.422779 0.283104 0.080128 H\n0.080128 0.422779 0.283104 H\n0.283105 0.080128 0.422779 H\n0.384309 0.176003 0.814579 H\n0.814580 0.384309 0.176003 H\n0.737349 0.127371 0.632312 H\n0.538961 0.957487 0.031899 H\n0.141813 0.965214 0.340112 O\n0.965215 0.340113 0.141813 O\n0.340114 0.141813 0.965214 O\n0.874730 0.050729 0.672354 O\n0.050729 0.672354 0.874728 O\n0.672355 0.874729 0.050728 O\n0.501508 0.239254 0.589752 O\n0.239254 0.589753 0.501507 O\n0.589753 0.501508 0.239254 O\n",
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],
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"formula_full": "Mg1 Te1 H12 O9",
"formula_reduced": "MgTe(H4O3)3",
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{
"id": "jvasp-32180",
"created_at": "2022-09-04T14:37:37.019787Z",
"updated_at": "2022-09-04T14:37:37.019808Z",
"structure_string": "Mg1 Te1 H12 O9\n1.0\n5.907928 -0.055939 -0.811757\n-0.923354 5.835593 -0.811757\n-0.048245 -0.055939 5.963239\nMg Te H O\n1 1 12 9\ndirect\n0.002920 0.002920 0.002920 Mg\n0.553498 0.553497 0.553497 Te\n0.031877 0.538887 0.957494 H\n0.957494 0.031877 0.538887 H\n0.632232 0.737366 0.127389 H\n0.127389 0.632231 0.737366 H\n0.175994 0.814577 0.384352 H\n0.422807 0.283153 0.080178 H\n0.080178 0.422807 0.283153 H\n0.283153 0.080178 0.422807 H\n0.384352 0.175993 0.814577 H\n0.814578 0.384352 0.175993 H\n0.737366 0.127389 0.632231 H\n0.538888 0.957494 0.031877 H\n0.141822 0.965205 0.340101 O\n0.965206 0.340101 0.141821 O\n0.340101 0.141821 0.965206 O\n0.874680 0.050635 0.672253 O\n0.050634 0.672253 0.874680 O\n0.672254 0.874679 0.050634 O\n0.501580 0.239302 0.589791 O\n0.239303 0.589791 0.501580 O\n0.589792 0.501580 0.239302 O\n",
"nsites": 23,
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"elements": [
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],
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"density": 2.49797008248264,
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"formula_full": "Mg1 Te1 H12 O9",
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},
{
"id": "jvasp-95248",
"created_at": "2022-09-04T14:35:58.746407Z",
"updated_at": "2022-09-04T14:35:58.746439Z",
"structure_string": "Mg14 Si8 H4 O32\n1.0\n5.804197 0.000000 0.000000\n0.000000 11.567013 -0.000000\n0.000000 -0.000000 8.258623\nMg Si H O\n14 8 4 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.253922 0.114811 0.251541 Mg\n0.253922 0.885189 0.748459 Mg\n0.253922 0.385189 0.251541 Mg\n0.253922 0.614811 0.748459 Mg\n0.746078 0.885189 0.748459 Mg\n0.746078 0.614811 0.748459 Mg\n0.746078 0.114811 0.251541 Mg\n0.000000 0.750000 0.045017 Mg\n0.000000 0.250000 0.954983 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.746078 0.385189 0.251541 Mg\n0.500000 0.123653 0.887577 Si\n0.500000 0.376347 0.887577 Si\n0.500000 0.876347 0.112423 Si\n0.500000 0.623653 0.112423 Si\n0.000000 0.118926 0.608968 Si\n0.000000 0.618926 0.391031 Si\n0.000000 0.381074 0.608968 Si\n0.000000 0.881073 0.391031 Si\n0.000000 0.250000 0.358834 H\n0.000000 0.750000 0.641166 H\n0.500000 0.750000 0.597396 H\n0.500000 0.250000 0.402604 H\n0.740978 0.624582 0.999132 O\n0.740978 0.124582 0.000867 O\n0.740978 0.875418 0.999132 O\n0.259022 0.624582 0.999132 O\n0.259022 0.375418 0.000867 O\n0.259022 0.875418 0.999132 O\n0.230184 0.617539 0.505010 O\n0.230184 0.882460 0.505010 O\n0.230184 0.117540 0.494990 O\n0.230184 0.382460 0.494990 O\n0.769817 0.117540 0.494990 O\n0.769817 0.882460 0.505010 O\n0.740978 0.375418 0.000867 O\n0.259022 0.124582 0.000867 O\n0.500000 0.512188 0.238927 O\n0.500000 0.750000 0.717778 O\n0.500000 0.987811 0.238927 O\n0.500000 0.012189 0.761072 O\n0.000000 0.014400 0.751131 O\n0.000000 0.985599 0.248869 O\n0.000000 0.485599 0.751131 O\n0.000000 0.514400 0.248869 O\n0.500000 0.250000 0.793870 O\n0.500000 0.750000 0.206129 O\n0.000000 0.750000 0.289802 O\n0.000000 0.250000 0.710198 O\n0.500000 0.250000 0.282223 O\n0.769817 0.382460 0.494990 O\n0.000000 0.750000 0.761111 O\n0.000000 0.250000 0.238888 O\n0.500000 0.487811 0.761072 O\n0.769817 0.617539 0.505010 O\n",
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],
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"formula_full": "Mg14 Si8 H4 O32",
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},
{
"id": "jvasp-91513",
"created_at": "2022-09-04T14:35:48.890947Z",
"updated_at": "2022-09-04T14:35:48.890976Z",
"structure_string": "Mg1 Si1 H2 O4\n1.0\n0.000000 0.000000 -2.848327\n0.212284 -4.261914 0.000000\n-4.761290 -0.011685 0.000000\nMg Si H O\n1 1 2 4\ndirect\n0.500001 0.499999 0.500000 Mg\n0.000000 0.000000 0.000000 Si\n0.000000 -0.000001 0.500000 H\n0.500001 0.500000 0.000000 H\n0.000000 0.205829 0.329127 O\n0.000000 0.794168 0.670874 O\n0.500001 0.244604 0.878725 O\n0.500001 0.755394 0.121276 O\n",
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"formula_full": "Mg1 Si1 H2 O4",
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},
{
"id": "jvasp-60632",
"created_at": "2022-09-04T14:36:10.157532Z",
"updated_at": "2022-09-04T14:36:10.157552Z",
"structure_string": "Mg6 Si4 H8 O18\n1.0\n2.677200 -4.637047 -0.000000\n2.677200 4.637047 -0.000000\n-0.000000 0.000000 14.560101\nMg Si H O\n6 4 8 18\ndirect\n0.331255 -0.000000 0.223115 Mg\n0.331255 0.331255 0.723115 Mg\n-0.000000 0.668745 0.723115 Mg\n-0.000000 0.331255 0.223115 Mg\n0.668745 -0.000000 0.723115 Mg\n0.668745 0.668745 0.223115 Mg\n0.333333 0.666667 0.030718 Si\n0.666667 0.333333 0.530718 Si\n0.333333 0.666667 0.530718 Si\n0.666667 0.333333 0.030718 Si\n0.651744 0.651744 0.856805 H\n-0.000000 0.348256 0.856805 H\n-0.000000 0.651744 0.356805 H\n0.651744 -0.000000 0.356805 H\n0.348256 -0.000000 0.856805 H\n0.000000 0.000000 0.078337 H\n0.000000 0.000000 0.578337 H\n0.348256 0.348256 0.356805 H\n-0.000000 0.665181 0.290055 O\n-0.000000 0.334819 0.790055 O\n0.665181 0.665181 0.790055 O\n0.665181 -0.000000 0.290055 O\n0.515912 -0.000000 0.488676 O\n0.515912 0.515912 0.988676 O\n-0.000000 0.484088 0.988676 O\n-0.000000 0.515912 0.488676 O\n0.484088 -0.000000 0.988676 O\n0.666667 0.333333 0.141254 O\n0.333333 0.666667 0.641254 O\n0.666667 0.333333 0.641254 O\n0.333333 0.666667 0.141254 O\n0.000000 0.000000 0.145061 O\n0.000000 0.000000 0.645061 O\n0.334819 0.334819 0.290055 O\n0.484088 0.484088 0.488676 O\n0.334819 -0.000000 0.790055 O\n",
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"formula_full": "Mg6 Si4 H8 O18",
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},
{
"id": "jvasp-12045",
"created_at": "2022-09-04T14:38:13.094719Z",
"updated_at": "2022-09-04T14:38:13.094739Z",
"structure_string": "Mg3 Si4 H2 O12\n1.0\n2.611166 4.617393 -0.496358\n-2.643262 4.623501 0.385070\n-0.116415 -0.020447 9.430298\nMg Si H O\n3 4 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.666650 0.666868 0.000225 Mg\n0.333349 0.333131 0.999775 Mg\n0.236081 0.754676 0.704474 Si\n0.763918 0.245324 0.295526 Si\n0.901962 0.421834 0.704472 Si\n0.098037 0.578165 0.295528 Si\n0.595993 0.065607 0.780919 H\n0.404007 0.934393 0.219081 H\n0.450810 0.360092 0.355701 O\n0.549189 0.639907 0.644299 O\n0.984602 0.894447 0.353276 O\n0.015397 0.105552 0.646724 O\n0.915573 0.428898 0.353444 O\n0.704990 0.298532 0.118841 O\n0.040516 0.630421 0.118808 O\n0.959483 0.369578 0.881192 O\n0.629355 0.033801 0.885839 O\n0.295009 0.701467 0.881159 O\n0.084426 0.571101 0.646556 O\n0.370644 0.966198 0.114161 O\n",
"nsites": 21,
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],
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"density": 2.7565877182553695,
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"formula_full": "Mg3 Si4 H2 O12",
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},
{
"id": "jvasp-119057",
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"updated_at": "2022-09-04T14:38:50.208004Z",
"structure_string": "Mg2 Si2 H12 O12\n1.0\n5.164977 -0.000000 0.000000\n0.000000 5.115752 0.006663\n-0.000000 -0.001061 7.320674\nMg Si H O\n2 2 12 12\ndirect\n0.008020 0.752297 0.251245 Mg\n0.508020 0.247703 0.748754 Mg\n0.507691 0.252156 0.249337 Si\n0.007690 0.747844 0.750662 Si\n0.687660 0.591294 0.952096 H\n0.187660 0.408706 0.047903 H\n0.354413 0.929380 0.450097 H\n0.957505 0.227834 0.268950 H\n0.457505 0.772166 0.731049 H\n0.854414 0.070620 0.549902 H\n0.042689 0.299399 0.774465 H\n0.708413 0.035013 0.013195 H\n0.208412 0.964987 0.986804 H\n0.794988 0.539872 0.509801 H\n0.294987 0.460128 0.490198 H\n0.542690 0.700601 0.225534 H\n0.849866 0.052806 0.685640 O\n0.349866 0.947194 0.314359 O\n0.666861 0.560970 0.187029 O\n0.166861 0.439030 0.812970 O\n0.812839 0.111549 0.311198 O\n0.041963 0.870600 0.980290 O\n0.541964 0.129399 0.019708 O\n0.963984 0.628920 0.520413 O\n0.463984 0.371079 0.479586 O\n0.204111 0.399989 0.184393 O\n0.312838 0.888451 0.688801 O\n0.704111 0.600011 0.815606 O\n",
"nsites": 28,
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"formula_full": "Mg2 Si2 H12 O12",
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},
{
"id": "jvasp-91628",
"created_at": "2022-09-04T14:35:44.574093Z",
"updated_at": "2022-09-04T14:35:44.574120Z",
"structure_string": "Mg1 Si1 H2 O4\n1.0\n0.000000 0.000000 -2.852760\n0.233299 -4.320768 0.000000\n-4.787290 -0.013451 0.000000\nMg Si H O\n1 1 2 4\ndirect\n0.500000 0.498522 0.526147 Mg\n0.000000 0.999211 0.995777 Si\n0.000000 0.023561 0.479971 H\n0.500000 0.538391 0.031954 H\n0.000000 0.771118 0.693564 O\n0.500000 0.751438 0.144432 O\n0.000000 0.199858 0.338853 O\n0.500000 0.226403 0.889501 O\n",
"nsites": 8,
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],
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"density_atomic": 0.1355527035807613,
"volume": 59.017635123991894,
"volume_molar": 4.442656325487491,
"formula_full": "Mg1 Si1 H2 O4",
"formula_reduced": "MgSi(HO2)2",
"formula_anonymous": "ABC2D4",
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"spacegroup": 6
},
{
"id": "jvasp-12567",
"created_at": "2022-09-04T14:37:05.328431Z",
"updated_at": "2022-09-04T14:37:05.328458Z",
"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.677391 -4.637377 -0.000000\n2.677391 4.637377 0.000000\n0.000000 0.000000 7.278535\nMg Si H O\n3 2 4 9\ndirect\n0.331259 -0.000000 0.459972 Mg\n-0.000000 0.331259 0.459972 Mg\n0.668741 0.668741 0.459972 Mg\n0.333333 0.666667 0.074971 Si\n0.666667 0.333333 0.074971 Si\n-0.000000 0.651566 0.727323 H\n0.651566 -0.000000 0.727323 H\n0.000000 0.000000 0.170309 H\n0.348434 0.348434 0.727323 H\n-0.000000 0.665179 0.593808 O\n0.000000 0.000000 0.303783 O\n0.333333 0.666667 0.296104 O\n0.666667 0.333333 0.296104 O\n0.513314 -0.000000 0.990782 O\n-0.000000 0.513314 0.990782 O\n0.486686 0.486686 0.990782 O\n0.665179 -0.000000 0.593808 O\n0.334821 0.334821 0.593808 O\n",
"nsites": 18,
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"formula_full": "Mg3 Si2 H4 O9",
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},
{
"id": "jvasp-31334",
"created_at": "2022-09-04T14:38:03.339121Z",
"updated_at": "2022-09-04T14:38:03.339151Z",
"structure_string": "Mg1 H12 Se1 O9\n1.0\n5.872169 -0.059136 -0.801670\n-0.910597 5.801437 -0.801670\n-0.051096 -0.059136 5.926417\nMg H Se O\n1 12 1 9\ndirect\n-0.000090 -0.000090 -0.000090 Mg\n0.382201 0.189323 0.815585 H\n0.284024 0.085121 0.421290 H\n0.085121 0.421290 0.284025 H\n0.421289 0.284025 0.085121 H\n0.740809 0.136460 0.630260 H\n0.136460 0.630260 0.740810 H\n0.630260 0.740809 0.136461 H\n0.954376 0.027639 0.536271 H\n0.027639 0.536271 0.954377 H\n0.815584 0.382201 0.189323 H\n0.536271 0.954377 0.027640 H\n0.189323 0.815585 0.382201 H\n0.542009 0.542009 0.542010 Se\n0.964212 0.339528 0.146570 O\n0.339528 0.146569 0.964213 O\n0.874932 0.056211 0.671834 O\n0.056211 0.671834 0.874933 O\n0.671834 0.874933 0.056212 O\n0.501593 0.257185 0.587847 O\n0.257185 0.587847 0.501594 O\n0.587846 0.501594 0.257186 O\n0.146569 0.964212 0.339528 O\n",
"nsites": 23,
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"elements": [
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"density": 2.1424756689241473,
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"formula_full": "Mg1 H12 Se1 O9",
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"formula_anonymous": "ABC9D12",
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},
{
"id": "jvasp-12581",
"created_at": "2022-09-04T14:38:03.885752Z",
"updated_at": "2022-09-04T14:38:03.885784Z",
"structure_string": "Mg2 H4 Se2 O10\n1.0\n5.140130 -0.070889 -1.584292\n-1.308487 4.971299 -1.584292\n-0.003978 -0.005088 7.669200\nMg H Se O\n2 4 2 10\ndirect\n-0.000000 -0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.631904 0.032486 0.201921 H\n0.467513 0.868096 0.298079 H\n0.368095 0.967514 0.798079 H\n0.532486 0.131904 0.701921 H\n0.914454 0.585545 0.750000 Se\n0.085545 0.414455 0.250000 Se\n0.186176 0.287997 0.422901 O\n0.813489 0.246757 0.651297 O\n0.746757 0.313489 0.151297 O\n0.186510 0.753242 0.348703 O\n0.377392 0.122607 0.750000 O\n0.622607 0.877392 0.250000 O\n0.787997 0.686176 0.922901 O\n0.813823 0.712002 0.577099 O\n0.212002 0.313824 0.077099 O\n0.253242 0.686510 0.848703 O\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Mg",
"H",
"Se",
"O"
],
"chemical_system": "H-Mg-O-Se",
"density": 3.1526393952422147,
"density_atomic": 0.09222403877466555,
"volume": 195.1768783839545,
"volume_molar": 6.529903526253196,
"formula_full": "Mg2 H4 Se2 O10",
"formula_reduced": "MgH2SeO5",
"formula_anonymous": "ABC2D5",
"energy_above_hull": 2.178609990740741,
"spacegroup": 15
}
]
}