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{
"id": "jvasp-117063",
"created_at": "2022-09-04T14:38:46.035202Z",
"updated_at": "2022-09-04T14:38:46.035220Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n5.030797 -0.028690 -2.874912\n-3.318999 9.521115 -0.060554\n-0.026101 0.028898 5.794263\nLi Mn V O\n4 2 6 16\ndirect\n0.122106 0.183137 0.061046 Li\n0.130653 0.695951 0.565298 Li\n0.877896 0.316867 0.438955 Li\n0.869357 0.804055 0.934708 Li\n0.499998 0.250001 0.749998 Mn\n0.499994 0.749990 0.249997 Mn\n-0.012944 -0.002161 0.493547 V\n0.012945 0.502163 0.006452 V\n0.504271 -0.002152 0.493591 V\n0.504289 -0.002160 0.010763 V\n0.495712 0.502162 0.489237 V\n0.495729 0.502155 0.006411 V\n0.262465 0.625014 0.899828 O\n0.737787 0.381792 0.644007 O\n0.737589 0.875008 0.137408 O\n0.737777 0.381784 0.093752 O\n0.737527 0.874983 0.600161 O\n0.262220 0.118214 0.406246 O\n0.262210 0.118206 0.855993 O\n0.264010 0.896079 0.632054 O\n0.711983 0.118214 0.856001 O\n0.725173 0.625014 0.362549 O\n0.735991 0.603924 0.867948 O\n0.744235 0.116378 0.372132 O\n0.274845 0.874983 0.137461 O\n0.255766 0.383625 0.127869 O\n0.262403 0.624989 0.362597 O\n0.288018 0.381785 0.644000 O\n",
"nsites": 28,
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],
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"density_atomic": 0.10124512126478749,
"volume": 276.5565357640423,
"volume_molar": 5.9480799516751315,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
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{
"id": "jvasp-117064",
"created_at": "2022-09-04T14:38:48.151017Z",
"updated_at": "2022-09-04T14:38:48.151033Z",
"structure_string": "Ba2 La2 Mn4 O12\n1.0\n5.541694 -0.001262 -0.000392\n0.001158 5.541694 -0.000378\n0.000666 0.000642 7.828789\nBa La Mn O\n2 2 4 12\ndirect\n0.500000 -0.000000 0.750000 Ba\n0.999999 0.500000 0.250001 Ba\n0.500000 0.999999 0.249998 La\n0.000001 0.499999 0.750002 La\n0.499999 0.500000 0.500000 Mn\n0.500001 0.499999 -0.000000 Mn\n-0.000000 0.000000 1.000000 Mn\n0.000001 -0.000001 0.500000 Mn\n0.250002 0.749997 0.500000 O\n0.750001 0.249998 0.000000 O\n0.000001 -0.000000 0.749998 O\n0.500000 0.499999 0.249996 O\n0.000000 -0.000000 0.250002 O\n0.250003 0.250001 0.500000 O\n0.749997 0.749998 0.500000 O\n0.249998 0.249998 0.000000 O\n0.249998 0.750001 -0.000000 O\n0.750002 0.750002 -0.000000 O\n0.500000 0.499999 0.750004 O\n0.749998 0.250002 0.500000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"La",
"Mn",
"O"
],
"chemical_system": "Ba-La-Mn-O",
"density": 6.659490384245182,
"density_atomic": 0.08318601098327258,
"volume": 240.42503978249047,
"volume_molar": 7.239367158993788,
"formula_full": "Ba2 La2 Mn4 O12",
"formula_reduced": "BaLaMn2O6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.677984645275862,
"spacegroup": 225
},
{
"id": "jvasp-117066",
"created_at": "2022-09-04T14:38:48.166800Z",
"updated_at": "2022-09-04T14:38:48.166828Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.194024 -0.448274 -0.092173\n1.728117 7.356688 -2.176755\n-0.077181 -0.546706 8.806220\nLi Co P O\n4 4 4 16\ndirect\n0.685245 0.477627 0.025192 Li\n0.185233 0.477604 0.525184 Li\n0.451508 0.248881 0.262562 Li\n0.951504 0.248906 0.762552 Li\n0.480923 0.077557 0.543233 Co\n0.155819 0.648929 0.244508 Co\n0.980918 0.077590 0.043231 Co\n0.655808 0.648954 0.744521 Co\n0.477230 0.107470 0.892990 P\n0.977230 0.107446 0.392986 P\n0.159511 0.619070 0.894766 P\n0.659513 0.619040 0.394767 P\n0.910716 0.520113 0.862436 O\n0.410719 0.520077 0.362423 O\n0.819843 0.569009 0.528392 O\n0.319863 0.569035 0.028380 O\n0.808425 0.179448 0.551585 O\n0.308432 0.179477 0.051591 O\n0.726017 0.206441 0.925323 O\n0.565092 0.903829 0.845070 O\n0.328288 0.547079 0.736154 O\n0.828310 0.547039 0.236163 O\n0.071690 0.822716 0.942720 O\n0.571688 0.822686 0.442705 O\n0.816902 0.157470 0.259358 O\n0.065065 0.903800 0.345076 O\n0.226023 0.206409 0.425318 O\n0.316893 0.157483 0.759359 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.16933644563958,
"density_atomic": 0.08306311587223258,
"volume": 337.0930611737406,
"volume_molar": 7.250078084312703,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4256600571428573,
"spacegroup": 2
},
{
"id": "jvasp-117067",
"created_at": "2022-09-04T14:38:47.491116Z",
"updated_at": "2022-09-04T14:38:47.491142Z",
"structure_string": "Li2 Mn4 B4 O12\n1.0\n5.601780 -0.008361 0.977961\n-0.005760 5.275444 0.023328\n-0.105185 0.026280 7.845097\nLi Mn B O\n2 4 4 12\ndirect\n0.046174 0.656071 0.257553 Li\n0.953736 0.344298 0.742675 Li\n0.194694 0.822783 0.559893 Mn\n0.350484 0.704193 0.918265 Mn\n0.650403 0.296169 0.083557 Mn\n0.804481 0.177591 0.437585 Mn\n0.152590 0.174749 0.094867 B\n0.321106 0.322593 0.419462 B\n0.678102 0.676198 0.581025 B\n0.848307 0.826440 0.904638 B\n0.860806 0.803614 0.471705 O\n0.692553 0.424355 0.612926 O\n0.488402 0.815733 0.667638 O\n0.334401 0.323373 0.005419 O\n0.666306 0.676613 0.993274 O\n0.168898 0.917541 0.104784 O\n0.308214 0.574356 0.385879 O\n0.138567 0.197008 0.529522 O\n0.044504 0.695314 0.811232 O\n0.957120 0.307205 0.188542 O\n0.509000 0.180328 0.333202 O\n0.831158 0.083469 0.896362 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.350511035292622,
"density_atomic": 0.09467412117244772,
"volume": 232.376067794992,
"volume_molar": 6.360915406894294,
"formula_full": "Li2 Mn4 B4 O12",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 3.390803695402299,
"spacegroup": 2
},
{
"id": "jvasp-117068",
"created_at": "2022-09-04T14:38:49.872900Z",
"updated_at": "2022-09-04T14:38:49.872928Z",
"structure_string": "La2 Mg2 Fe2 Cu2 O12\n1.0\n5.174842 0.125048 0.000034\n-0.207746 7.824519 -0.000279\n-0.000040 0.000192 5.355620\nLa Mg Fe Cu O\n2 2 2 2 12\ndirect\n0.989363 0.250566 0.040252 La\n0.489364 0.750569 0.459747 La\n0.533319 0.246471 0.559033 Mg\n0.033318 0.746472 0.940968 Mg\n0.501871 0.502500 0.992693 Fe\n0.001872 0.002500 0.507307 Fe\n0.496676 0.000193 0.004756 Cu\n0.996674 0.500194 0.495242 Cu\n0.769497 0.064292 0.761076 O\n0.269496 0.564293 0.738922 O\n0.427231 0.274566 0.949878 O\n0.927230 0.774566 0.550120 O\n0.697927 0.055878 0.306970 O\n0.139246 0.222649 0.485045 O\n0.680984 0.438406 0.293837 O\n0.180983 0.938406 0.206163 O\n0.263881 0.944476 0.737998 O\n0.639245 0.722649 0.014954 O\n0.197926 0.555878 0.193030 O\n0.763883 0.444475 0.761999 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Cu-Fe-La-Mg-O",
"density": 5.794476589040878,
"density_atomic": 0.09216943999655323,
"volume": 216.99166232048194,
"volume_molar": 6.533771671201652,
"formula_full": "La2 Mg2 Fe2 Cu2 O12",
"formula_reduced": "LaMgFeCuO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 2.0064321,
"spacegroup": 7
},
{
"id": "jvasp-117070",
"created_at": "2022-09-04T14:38:49.886282Z",
"updated_at": "2022-09-04T14:38:49.886317Z",
"structure_string": "V4 P4 O20\n1.0\n6.210670 -0.000000 0.000000\n0.000000 6.995840 0.000000\n-0.000000 -0.000000 7.588346\nV P O\n4 4 20\ndirect\n0.250000 0.740274 0.666165 V\n0.750000 0.240274 0.833836 V\n0.250000 0.759726 0.166165 V\n0.750000 0.259726 0.333836 V\n0.750000 0.627661 0.618036 P\n0.250000 0.127661 0.881964 P\n0.750000 0.872339 0.118036 P\n0.250000 0.372339 0.381964 P\n0.550580 0.742709 0.120170 O\n0.949420 0.742709 0.120170 O\n0.750000 0.338149 0.134088 O\n0.050580 0.242709 0.379830 O\n0.750000 -0.000728 0.287214 O\n0.250000 0.838149 0.365912 O\n0.250000 0.003956 0.049597 O\n0.750000 0.503956 0.450403 O\n0.750000 0.996044 0.950404 O\n0.750000 0.500728 0.787215 O\n0.050580 0.257291 0.879830 O\n0.250000 0.661851 0.865913 O\n0.449420 0.242709 0.379830 O\n0.250000 0.000728 0.712786 O\n0.750000 0.161851 0.634088 O\n0.949420 0.757291 0.620171 O\n0.550580 0.757291 0.620171 O\n0.250000 0.496044 0.549597 O\n0.449420 0.257291 0.879830 O\n0.250000 0.499272 0.212786 O\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "O-P-V",
"density": 3.2618454656278293,
"density_atomic": 0.08492441898388636,
"volume": 329.7049345172764,
"volume_molar": 7.091176874748648,
"formula_full": "V4 P4 O20",
"formula_reduced": "VPO5",
"formula_anonymous": "ABC5",
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"spacegroup": 62
},
{
"id": "jvasp-117071",
"created_at": "2022-09-04T14:38:48.306735Z",
"updated_at": "2022-09-04T14:38:48.306768Z",
"structure_string": "Li2 Mn4 Ni2 O12\n1.0\n4.944299 0.006243 -0.400146\n-2.513527 4.257628 0.400535\n-0.180573 0.102841 10.060659\nLi Mn Ni O\n2 4 2 12\ndirect\n0.354182 0.854278 0.249992 Li\n0.645818 0.145722 0.750007 Li\n0.166355 0.834264 0.504826 Mn\n0.334264 0.666356 0.995180 Mn\n0.665735 0.333643 0.004819 Mn\n0.833644 0.165735 0.495173 Mn\n0.499999 0.500000 0.500000 Ni\n0.000002 -0.000000 0.000000 Ni\n0.179169 0.158243 0.597087 O\n0.658268 0.679208 0.902911 O\n0.980346 0.341727 0.901351 O\n0.019654 0.658273 0.098647 O\n0.820830 0.841756 0.402912 O\n0.653764 0.981315 0.103298 O\n0.841702 0.480311 0.598648 O\n0.346236 0.018685 0.896700 O\n0.341731 0.320791 0.097086 O\n0.518662 0.846196 0.603295 O\n0.481337 0.153803 0.396704 O\n0.158298 0.519688 0.401351 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.262603637978958,
"density_atomic": 0.09454640035421703,
"volume": 211.53634538248122,
"volume_molar": 6.3695082387463895,
"formula_full": "Li2 Mn4 Ni2 O12",
"formula_reduced": "LiMn2NiO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.787915788275862,
"spacegroup": 15
},
{
"id": "jvasp-117072",
"created_at": "2022-09-04T14:38:45.239564Z",
"updated_at": "2022-09-04T14:38:45.239593Z",
"structure_string": "Mn2 As4 F24\n1.0\n6.839208 0.052454 -6.293592\n-1.281763 6.718229 -6.293592\n-0.043055 -0.052454 9.294203\nMn As F\n2 4 24\ndirect\n0.750000 0.250000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.779354 0.779353 0.000000 As\n0.220647 0.220647 0.000000 As\n0.970647 0.470646 0.500000 As\n0.529353 0.029353 0.500000 As\n0.020996 0.914260 0.202251 F\n0.299883 0.107475 0.341694 F\n0.892525 0.234219 0.192408 F\n0.041811 0.700118 0.807592 F\n0.765781 0.958189 0.658306 F\n0.984219 0.142525 0.692408 F\n0.712008 0.818745 0.797750 F\n0.708189 0.015780 0.158306 F\n0.857475 0.549883 0.841694 F\n0.450117 0.291811 0.307592 F\n0.568746 0.962008 0.297750 F\n0.037992 0.335741 0.606736 F\n0.085740 0.287992 0.106736 F\n0.504227 0.117128 0.714833 F\n0.729004 0.431255 0.393264 F\n0.664260 0.270996 0.702251 F\n0.210606 0.495773 0.612901 F\n0.245773 0.460607 0.112901 F\n0.347704 0.132872 0.887099 F\n0.402296 0.789394 0.285168 F\n0.539393 0.652296 0.785167 F\n0.867129 0.754227 0.214833 F\n0.181255 0.979005 0.893264 F\n0.882872 0.597704 0.387099 F\n",
"nsites": 30,
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"elements": [
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],
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"density": 3.3962624595308557,
"density_atomic": 0.0708915061443666,
"volume": 423.18186806338514,
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"formula_full": "Mn2 As4 F24",
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"formula_anonymous": "AB2C12",
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"spacegroup": 122
},
{
"id": "jvasp-117076",
"created_at": "2022-09-04T14:38:47.486592Z",
"updated_at": "2022-09-04T14:38:47.486620Z",
"structure_string": "Sr4 Cr4 O16\n1.0\n7.460198 -0.000000 0.000000\n0.000000 6.597525 0.126073\n-0.000000 -0.148323 7.581889\nSr Cr O\n4 4 16\ndirect\n0.000018 0.363592 0.250013 Sr\n0.500018 0.136408 0.749987 Sr\n-0.000018 0.636408 0.749986 Sr\n0.499982 0.863591 0.250013 Sr\n0.499986 0.639232 0.749967 Cr\n0.500014 0.360767 0.250033 Cr\n0.000014 0.139233 0.749967 Cr\n-0.000014 0.860767 0.250033 Cr\n0.678157 0.511091 0.249985 O\n0.321882 0.511111 0.250102 O\n0.678118 0.488889 0.749897 O\n-0.000063 0.709876 0.425036 O\n0.499937 0.790123 0.574963 O\n0.000057 0.709786 0.074977 O\n0.321843 0.488909 0.750015 O\n0.821844 0.011091 0.249985 O\n0.500063 0.209877 0.425037 O\n-0.000057 0.290214 0.925023 O\n0.178157 -0.011090 0.750015 O\n0.178118 0.011111 0.250103 O\n0.500057 0.790213 0.925023 O\n0.499944 0.209786 0.074977 O\n0.821882 -0.011111 0.749898 O\n0.000063 0.290124 0.574963 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 3.622804868376708,
"density_atomic": 0.06428950764388833,
"volume": 373.31130505681443,
"volume_molar": 9.36722177646432,
"formula_full": "Sr4 Cr4 O16",
"formula_reduced": "SrCrO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.1311879516666674,
"spacegroup": 63
},
{
"id": "jvasp-117078",
"created_at": "2022-09-04T14:38:46.479394Z",
"updated_at": "2022-09-04T14:38:46.479421Z",
"structure_string": "Li1 Mn5 O7 F1\n1.0\n5.216659 -0.005037 2.874534\n1.695799 4.933338 2.874534\n-0.007064 -0.005037 5.956210\nLi Mn O F\n1 5 7 1\ndirect\n0.763449 0.763447 0.763446 Li\n0.377223 0.377222 0.377222 Mn\n0.986494 0.986492 0.986491 Mn\n0.367361 0.876097 0.367360 Mn\n0.367362 0.367360 0.876096 Mn\n0.876098 0.367360 0.367360 Mn\n0.175208 0.617592 0.617591 O\n0.617593 0.617592 0.175207 O\n0.133938 0.133937 0.576845 O\n0.121165 0.121165 0.121165 O\n0.576845 0.133937 0.133937 O\n0.133938 0.576845 0.133937 O\n0.617593 0.175207 0.617592 O\n0.635744 0.635743 0.635742 F\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.464054159381768,
"density_atomic": 0.09121208959048592,
"volume": 153.48842530475588,
"volume_molar": 6.6023493015427555,
"formula_full": "Li1 Mn5 O7 F1",
"formula_reduced": "LiMn5O7F",
"formula_anonymous": "ABC5D7",
"energy_above_hull": 3.2740450706711823,
"spacegroup": 160
},
{
"id": "jvasp-11708",
"created_at": "2022-09-04T14:37:36.723693Z",
"updated_at": "2022-09-04T14:37:36.723731Z",
"structure_string": "Cr2 P2 O8\n1.0\n4.691206 -0.000941 -0.000000\n-1.805591 4.329811 0.000000\n-0.000000 0.000000 6.162496\nCr P O\n2 2 8\ndirect\n0.000000 0.000000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.649962 0.350039 0.250000 P\n0.350039 0.649961 0.750000 P\n0.224751 0.282695 0.750000 O\n0.775250 0.717305 0.250000 O\n0.282695 0.224751 0.250000 O\n0.717306 0.775249 0.750000 O\n0.246350 0.753650 0.957898 O\n0.753651 0.246350 0.457897 O\n0.753651 0.246350 0.042103 O\n0.246350 0.753650 0.542103 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.899658016927045,
"density_atomic": 0.0958754646055443,
"volume": 125.16236608991684,
"volume_molar": 6.281211553734417,
"formula_full": "Cr2 P2 O8",
"formula_reduced": "CrPO4",
"formula_anonymous": "ABC4",
"energy_above_hull": 2.850769483333334,
"spacegroup": 63
},
{
"id": "jvasp-117081",
"created_at": "2022-09-04T14:38:49.973087Z",
"updated_at": "2022-09-04T14:38:49.973112Z",
"structure_string": "V4 O3 F5\n1.0\n5.289457 -0.011958 -1.908451\n-2.341629 4.567428 -2.296967\n0.010070 0.011958 5.623205\nV O F\n4 3 5\ndirect\n0.512868 0.232368 0.745236 V\n0.512868 0.767632 0.280500 V\n0.972858 0.500000 0.472858 V\n0.009738 -0.000000 0.009738 V\n0.680156 0.500000 0.180156 O\n0.713498 -0.000000 0.713499 O\n0.302916 -0.000000 0.302916 O\n0.801610 0.054533 0.253909 F\n0.801610 0.547702 0.747077 F\n0.293131 0.500000 0.793131 F\n0.199374 0.452298 0.253909 F\n0.199374 0.945467 0.747077 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.234414922677617,
"density_atomic": 0.08824727528837077,
"volume": 135.9815355294189,
"volume_molar": 6.824166230992514,
"formula_full": "V4 O3 F5",
"formula_reduced": "V4O3F5",
"formula_anonymous": "A3B4C5",
"energy_above_hull": 2.2080298927083337,
"spacegroup": 44
}
]
}