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{
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"results": [
{
"id": "jvasp-10868",
"created_at": "2022-09-04T14:38:28.279547Z",
"updated_at": "2022-09-04T14:38:28.279577Z",
"structure_string": "Mg1 Sn1 B2 O6\n1.0\n4.314229 -0.009061 3.726025\n1.699843 3.965247 3.726025\n-0.013775 -0.009061 5.700494\nMg Sn B O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500001 0.499998 Sn\n0.751597 0.751598 0.751594 B\n0.248404 0.248404 0.248403 B\n0.750910 0.460236 0.042267 O\n0.042268 0.750911 0.460235 O\n0.539764 0.957733 0.249088 O\n0.249090 0.539765 0.957730 O\n0.957732 0.249090 0.539762 O\n0.460237 0.042269 0.750909 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.10214681043072263,
"volume": 97.89830889318014,
"volume_molar": 5.895573963206907,
"formula_full": "Mg1 Sn1 B2 O6",
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"spacegroup": 148
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{
"id": "jvasp-111861",
"created_at": "2022-09-04T14:38:41.819405Z",
"updated_at": "2022-09-04T14:38:41.819440Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n7.023279 0.039976 1.793536\n0.282321 7.017716 1.793536\n-0.020151 -0.019467 5.494416\nMg Si Sn O\n2 4 2 12\ndirect\n0.703561 0.296440 0.250001 Mg\n0.296440 0.703561 0.750001 Mg\n0.826696 0.635822 0.782182 Si\n0.364179 0.173304 0.717821 Si\n0.635821 0.826697 0.282181 Si\n0.173304 0.364179 0.217820 Si\n0.851112 0.148888 0.750001 Sn\n0.148888 0.851113 0.250001 Sn\n0.947787 0.330438 0.327387 O\n0.669563 0.052213 0.172614 O\n0.411993 0.772639 0.380332 O\n0.227362 0.588007 0.119670 O\n0.588007 0.227362 0.619670 O\n0.259793 0.282784 0.951594 O\n0.740208 0.717217 0.048408 O\n0.282784 0.259793 0.451594 O\n0.052213 0.669563 0.672615 O\n0.717216 0.740208 0.548408 O\n0.772638 0.411993 0.880332 O\n0.330437 0.947787 0.827388 O\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mg-O-Si-Sn",
"density": 3.614351647175874,
"density_atomic": 0.07373791385581553,
"volume": 271.23088997482733,
"volume_molar": 8.166952989442414,
"formula_full": "Mg2 Si4 Sn2 O12",
"formula_reduced": "MgSi2SnO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-21300",
"created_at": "2022-09-04T14:36:47.372009Z",
"updated_at": "2022-09-04T14:36:47.372036Z",
"structure_string": "Mg2 Si4 Sn2 O12\n1.0\n5.348505 0.140080 1.253231\n1.467332 7.065121 0.703999\n0.118031 0.027594 7.249132\nMg Si Sn O\n2 4 2 12\ndirect\n0.750001 0.296252 0.703747 Mg\n0.250001 0.703748 0.296253 Mg\n0.217886 0.173398 0.364228 Si\n0.282113 0.635771 0.826601 Si\n0.717886 0.364228 0.173398 Si\n0.782115 0.826601 0.635771 Si\n0.249999 0.148891 0.851109 Sn\n0.749999 0.851110 0.148890 Sn\n0.672670 0.052085 0.669652 O\n0.827331 0.330346 0.947914 O\n0.619617 0.588083 0.227296 O\n0.880383 0.772705 0.411917 O\n0.380382 0.411915 0.772704 O\n0.048188 0.739931 0.717249 O\n0.951812 0.260068 0.282750 O\n0.548189 0.717249 0.739932 O\n0.327330 0.947914 0.330347 O\n0.451812 0.282752 0.260067 O\n0.119618 0.227294 0.588083 O\n0.172670 0.669654 0.052086 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Mg-O-Si-Sn",
"density": 3.612733195248184,
"density_atomic": 0.07370489513476303,
"volume": 271.35239746873975,
"volume_molar": 8.170611665601093,
"formula_full": "Mg2 Si4 Sn2 O12",
"formula_reduced": "MgSi2SnO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.171876895,
"spacegroup": 15
},
{
"id": "jvasp-99125",
"created_at": "2022-09-04T14:36:06.657104Z",
"updated_at": "2022-09-04T14:36:06.657130Z",
"structure_string": "Mg12 Si4 O16 F8\n1.0\n4.746240 0.000000 0.000000\n-0.000000 8.774269 0.000000\n0.000000 0.000000 10.321135\nMg Si O F\n12 4 16 8\ndirect\n0.990029 0.430238 0.632824 Mg\n0.490029 0.569762 0.867175 Mg\n0.009971 0.569762 0.367175 Mg\n0.494743 0.750000 0.593224 Mg\n0.509971 0.430238 0.132825 Mg\n0.009971 0.930238 0.367175 Mg\n0.490029 0.930238 0.867175 Mg\n0.005257 0.750000 0.093225 Mg\n0.990029 0.069762 0.632824 Mg\n0.509971 0.069762 0.132825 Mg\n0.994743 0.250000 0.906775 Mg\n0.505257 0.250000 0.406775 Mg\n0.920956 0.750000 0.780306 Si\n0.579044 0.750000 0.280306 Si\n0.079044 0.250000 0.219693 Si\n0.420956 0.250000 0.719693 Si\n0.732443 0.602621 0.208498 O\n0.232443 0.397379 0.291501 O\n0.735730 0.250000 0.220971 O\n0.767557 0.602621 0.708497 O\n0.222851 0.250000 0.073601 O\n0.232443 0.102621 0.291501 O\n0.264270 0.750000 0.779029 O\n0.267557 0.397379 0.791502 O\n0.777149 0.750000 0.926399 O\n0.767557 0.897379 0.708497 O\n0.722851 0.750000 0.426399 O\n0.277149 0.250000 0.573601 O\n0.235730 0.750000 0.279029 O\n0.267557 0.102621 0.791502 O\n0.732443 0.897379 0.208498 O\n0.764270 0.250000 0.720971 O\n0.772624 0.084685 0.466803 F\n0.272624 0.915315 0.033197 F\n0.227376 0.584685 0.533197 F\n0.727376 0.084685 0.966802 F\n0.727376 0.415315 0.966802 F\n0.772624 0.415315 0.466803 F\n0.227376 0.915315 0.533197 F\n0.272624 0.584685 0.033197 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Mg-O-Si",
"density": 3.1369394134476374,
"density_atomic": 0.09306189522153384,
"volume": 429.8214634978151,
"volume_molar": 6.471113387132611,
"formula_full": "Mg12 Si4 O16 F8",
"formula_reduced": "Mg3Si(O2F)2",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 0.8604490314999996,
"spacegroup": 62
},
{
"id": "jvasp-9519",
"created_at": "2022-09-04T14:37:19.130169Z",
"updated_at": "2022-09-04T14:37:19.130197Z",
"structure_string": "Mg2 Si2 Ni2 O10\n1.0\n4.978610 -0.295159 0.155775\n-1.553098 5.162724 -0.038385\n-1.386975 -2.292177 6.116210\nMg Si Ni O\n2 2 2 10\ndirect\n0.869583 0.720546 0.246794 Mg\n0.136159 0.284098 0.739040 Mg\n0.196966 0.322670 0.236452 Si\n0.808776 0.681979 0.749395 Si\n0.502874 0.002325 0.492926 Ni\n0.502875 0.002330 0.992926 Ni\n0.490473 0.355341 0.142907 O\n0.202439 0.140389 0.401284 O\n0.515269 0.649310 0.842938 O\n0.803304 0.864261 0.584560 O\n0.802438 0.373114 0.615706 O\n0.092128 0.793900 0.970175 O\n0.203305 0.631538 0.370138 O\n0.913614 0.210743 0.015670 O\n0.374609 0.050729 0.740170 O\n0.631140 0.953925 0.245679 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ni",
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],
"chemical_system": "Mg-Ni-O-Si",
"density": 4.077883961221881,
"density_atomic": 0.10281547229853379,
"volume": 155.61860138659472,
"volume_molar": 5.857232015152528,
"formula_full": "Mg2 Si2 Ni2 O10",
"formula_reduced": "MgSiNiO5",
"formula_anonymous": "ABCD5",
"energy_above_hull": 1.97698719375,
"spacegroup": 2
},
{
"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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"elements": [
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],
"chemical_system": "H-Mg-O-Si",
"density": 2.7565877182553695,
"density_atomic": 0.09191755618634279,
"volume": 228.4656040835886,
"volume_molar": 6.55167631718953,
"formula_full": "Mg3 Si4 H2 O12",
"formula_reduced": "Mg3Si4(HO6)2",
"formula_anonymous": "A2B3C4D12",
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"spacegroup": 2
},
{
"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",
"nsites": 36,
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"elements": [
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],
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"density": 2.545764890604976,
"density_atomic": 0.09958313708236255,
"volume": 361.50698858005813,
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"formula_full": "Mg6 Si4 H8 O18",
"formula_reduced": "Mg3Si2H4O9",
"formula_anonymous": "A2B3C4D9",
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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",
"nsites": 58,
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"elements": [
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],
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"density": 3.237355160774604,
"density_atomic": 0.1046060936012671,
"volume": 554.4610070335084,
"volume_molar": 5.756969362564031,
"formula_full": "Mg14 Si8 H4 O32",
"formula_reduced": "Mg7Si4(HO8)2",
"formula_anonymous": "A2B4C7D16",
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"spacegroup": 51
},
{
"id": "jvasp-119057",
"created_at": "2022-09-04T14:38:50.207974Z",
"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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"elements": [
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"density": 2.651517561161086,
"density_atomic": 0.14475347795265844,
"volume": 193.43231261881934,
"volume_molar": 4.160273621867337,
"formula_full": "Mg2 Si2 H12 O12",
"formula_reduced": "MgSi(HO)6",
"formula_anonymous": "ABC6D6",
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"spacegroup": 4
},
{
"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",
"nsites": 8,
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"elements": [
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],
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"density": 3.4012859897704284,
"density_atomic": 0.13839415197017488,
"volume": 57.80591077088336,
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"formula_full": "Mg1 Si1 H2 O4",
"formula_reduced": "MgSi(HO2)2",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.21597145625,
"spacegroup": 10
},
{
"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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"elements": [
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],
"chemical_system": "H-Mg-O-Si",
"density": 3.3314522687642767,
"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",
"energy_above_hull": 2.21443895625,
"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,
"nelements": 4,
"elements": [
"Mg",
"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.5459321253692457,
"density_atomic": 0.09958967883431954,
"volume": 180.74162112667673,
"volume_molar": 6.0469526867524275,
"formula_full": "Mg3 Si2 H4 O9",
"formula_reduced": "Mg3Si2H4O9",
"formula_anonymous": "A2B3C4D9",
"energy_above_hull": 2.3602086583333333,
"spacegroup": 157
}
]
}