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{
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{
"id": "jvasp-44675",
"created_at": "2022-09-04T14:38:06.262658Z",
"updated_at": "2022-09-04T14:38:06.262681Z",
"structure_string": "Li4 Mn2 Cr2 O8\n1.0\n-2.908803 2.874298 4.363274\n2.874298 -2.908803 4.363274\n2.896031 2.896031 -4.385765\nLi Mn Cr O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.500001 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000001 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.775607 0.253750 0.992197 O\n0.239463 0.251275 0.972696 O\n0.746251 0.224394 0.507804 O\n0.748725 0.760538 0.527305 O\n0.251275 0.239462 0.472697 O\n0.760538 0.748725 0.027305 O\n0.253750 0.775606 0.492197 O\n0.224394 0.746251 0.007805 O\n",
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"volume": 145.2774115532748,
"volume_molar": 5.468006385139194,
"formula_full": "Li4 Mn2 Cr2 O8",
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"formula_anonymous": "ABC2D4",
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{
"id": "jvasp-113183",
"created_at": "2022-09-04T14:38:47.648437Z",
"updated_at": "2022-09-04T14:38:47.648468Z",
"structure_string": "Co4 P4 O16\n1.0\n4.536485 -0.000000 0.000000\n0.000000 5.416410 0.000000\n-0.000000 -0.000000 9.530762\nCo P O\n4 4 16\ndirect\n0.446447 0.750000 0.234315 Co\n0.946448 0.250000 0.265685 Co\n0.053553 0.750000 0.734315 Co\n0.553554 0.250000 0.765685 Co\n0.384150 0.250000 0.084823 P\n0.884150 0.750000 0.415177 P\n0.115851 0.250000 0.584823 P\n0.615851 0.750000 0.915177 P\n0.780777 0.970579 0.835448 O\n0.780777 0.529421 0.835448 O\n0.280777 0.470579 0.664551 O\n0.280777 0.029421 0.664551 O\n0.783374 0.250000 0.603216 O\n0.810013 0.750000 0.570424 O\n0.189988 0.250000 0.429575 O\n0.219224 0.470579 0.164552 O\n0.719224 0.970579 0.335448 O\n0.719224 0.529421 0.335448 O\n0.283373 0.750000 0.896783 O\n0.219224 0.029421 0.164552 O\n0.716628 0.250000 0.103217 O\n0.689988 0.750000 0.070424 O\n0.216627 0.750000 0.396783 O\n0.310013 0.250000 0.929575 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.365177750628455,
"density_atomic": 0.1024831832593074,
"volume": 234.18476316523225,
"volume_molar": 5.876223365117884,
"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
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"spacegroup": 62
},
{
"id": "jvasp-44686",
"created_at": "2022-09-04T14:38:13.312744Z",
"updated_at": "2022-09-04T14:38:13.312757Z",
"structure_string": "Li2 Mn1 Cr1 O4\n1.0\n5.155457 -0.153035 0.000000\n2.118682 4.702483 -0.000000\n-3.637069 -2.274724 2.863480\nLi Mn Cr O\n2 1 1 4\ndirect\n0.250000 0.750000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250001 0.500000 Cr\n0.517017 0.017018 0.500000 O\n0.231448 0.231448 0.000000 O\n0.982982 0.482984 0.500000 O\n0.768552 0.768553 1.000000 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.362395527530338,
"density_atomic": 0.11371864111800054,
"volume": 70.34906433412947,
"volume_molar": 5.295649596930291,
"formula_full": "Li2 Mn1 Cr1 O4",
"formula_reduced": "Li2MnCrO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.657117330172414,
"spacegroup": 119
},
{
"id": "jvasp-59215",
"created_at": "2022-09-04T14:38:14.354445Z",
"updated_at": "2022-09-04T14:38:14.354465Z",
"structure_string": "Hg4 Mo4 O14\n1.0\n0.000000 6.092264 -0.043239\n3.965494 0.000000 0.000000\n0.000000 -3.786302 -14.024186\nHg Mo O\n4 4 14\ndirect\n0.352933 0.661423 0.935802 Hg\n0.647067 0.661423 0.564198 Hg\n0.647067 0.338576 0.064198 Hg\n0.352933 0.338576 0.435802 Hg\n0.189438 0.034283 0.684575 Mo\n0.810562 0.034283 0.815426 Mo\n0.810562 0.965716 0.315426 Mo\n0.189438 0.965716 0.184575 Mo\n0.795632 0.024531 0.431194 O\n0.865459 0.972261 0.668675 O\n0.865459 0.027738 0.168675 O\n0.134541 0.027738 0.331325 O\n0.795632 0.975468 0.931194 O\n0.204368 0.975468 0.568807 O\n0.189936 0.475809 0.696418 O\n0.810064 0.524190 0.303583 O\n0.810064 0.475809 0.803583 O\n0.204368 0.024531 0.068807 O\n0.500000 0.036581 0.250000 O\n0.500000 0.963418 0.750000 O\n0.189936 0.524190 0.196418 O\n0.134541 0.972261 0.831326 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
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"density": 6.897909961142391,
"density_atomic": 0.06480934306926787,
"volume": 339.45722882095134,
"volume_molar": 9.292087336178627,
"formula_full": "Hg4 Mo4 O14",
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"formula_anonymous": "A2B2C7",
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},
{
"id": "jvasp-14152",
"created_at": "2022-09-04T14:37:58.224497Z",
"updated_at": "2022-09-04T14:37:58.224517Z",
"structure_string": "Hg4 Mo4 O14\n1.0\n0.000000 6.092383 -0.043537\n3.965615 0.000000 0.000000\n0.000000 -3.785684 -14.023182\nHg Mo O\n4 4 14\ndirect\n0.352919 0.661403 0.935800 Hg\n0.647081 0.661403 0.564200 Hg\n0.647081 0.338598 0.064200 Hg\n0.352919 0.338598 0.435800 Hg\n0.189446 0.034220 0.684573 Mo\n0.810554 0.034220 0.815427 Mo\n0.810554 0.965781 0.315427 Mo\n0.189446 0.965781 0.184573 Mo\n0.795620 0.024599 0.431202 O\n0.865469 0.972218 0.668674 O\n0.865469 0.027783 0.168674 O\n0.134531 0.027783 0.331326 O\n0.795620 0.975402 0.931202 O\n0.204380 0.975402 0.568798 O\n0.189958 0.475737 0.696403 O\n0.810042 0.524264 0.303597 O\n0.810042 0.475737 0.803597 O\n0.204380 0.024599 0.068799 O\n0.500000 0.036644 0.250000 O\n0.500000 0.963357 0.750000 O\n0.189958 0.524264 0.196403 O\n0.134531 0.972218 0.831326 O\n",
"nsites": 22,
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"elements": [
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"Mo",
"O"
],
"chemical_system": "Hg-Mo-O",
"density": 6.897969151896292,
"density_atomic": 0.06480989919625382,
"volume": 339.45431597387295,
"volume_molar": 9.29200760174627,
"formula_full": "Hg4 Mo4 O14",
"formula_reduced": "Hg2Mo2O7",
"formula_anonymous": "A2B2C7",
"energy_above_hull": 2.656883227272727,
"spacegroup": 13
},
{
"id": "jvasp-23852",
"created_at": "2022-09-04T14:37:42.675458Z",
"updated_at": "2022-09-04T14:37:42.675477Z",
"structure_string": "Cr4 Cu2 S8\n1.0\n5.902734 0.000000 3.407945\n1.967578 5.565151 3.407945\n0.000000 0.000000 6.815890\nCr Cu S\n4 2 8\ndirect\n0.500000 0.500000 0.499999 Cr\n0.500000 0.500000 -0.000001 Cr\n0.500000 -0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.875000 0.875000 0.874999 Cu\n0.125000 0.125000 0.125000 Cu\n0.742774 0.742774 0.742774 S\n0.257225 0.257225 0.728325 S\n0.257226 0.728325 0.257225 S\n0.728324 0.257225 0.257225 S\n0.742774 0.271675 0.742774 S\n0.271675 0.742774 0.742774 S\n0.257225 0.257225 0.257225 S\n0.742774 0.742774 0.271674 S\n",
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"elements": [
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],
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"density": 4.387548012061288,
"density_atomic": 0.06252810940132698,
"volume": 223.89930119497404,
"volume_molar": 9.63109362758407,
"formula_full": "Cr4 Cu2 S8",
"formula_reduced": "Cr2CuS4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.6568350357142863,
"spacegroup": 227
},
{
"id": "jvasp-57319",
"created_at": "2022-09-04T14:36:51.162990Z",
"updated_at": "2022-09-04T14:36:51.163017Z",
"structure_string": "Ba2 Y1 Fe3 O8\n1.0\n3.916783 0.000000 0.000000\n0.000000 3.916783 -0.000000\n0.000000 -0.000000 11.749085\nBa Y Fe O\n2 1 3 8\ndirect\n0.500000 0.500000 0.168965 Ba\n0.500000 0.500000 0.831035 Ba\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.344266 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.655735 Fe\n0.000000 0.500000 0.380503 O\n0.500000 0.000000 0.380503 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.184995 O\n0.000000 0.500000 0.619497 O\n0.500000 0.000000 0.619497 O\n0.000000 0.000000 0.815005 O\n0.000000 0.500000 0.000000 O\n",
"nsites": 14,
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"elements": [
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"Y",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O-Y",
"density": 6.0719863236913705,
"density_atomic": 0.07767208575729716,
"volume": 180.24493437379752,
"volume_molar": 7.753288329114079,
"formula_full": "Ba2 Y1 Fe3 O8",
"formula_reduced": "Ba2YFe3O8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.6568158492857137,
"spacegroup": 123
},
{
"id": "jvasp-16257",
"created_at": "2022-09-04T14:38:31.994130Z",
"updated_at": "2022-09-04T14:38:31.994157Z",
"structure_string": "Sr1 N2\n1.0\n3.386913 -0.000000 -1.756880\n-0.911340 3.261999 -1.756880\n0.002737 0.003606 4.148362\nSr N\n1 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.599461 0.599462 0.198922 N\n0.400539 0.400539 0.801078 N\n",
"nsites": 3,
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"elements": [
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"N"
],
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"density": 4.185635453493396,
"density_atomic": 0.0653958610912448,
"volume": 45.87446284733821,
"volume_molar": 9.208749085202035,
"formula_full": "Sr1 N2",
"formula_reduced": "SrN2",
"formula_anonymous": "AB2",
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"spacegroup": 139
},
{
"id": "jvasp-59590",
"created_at": "2022-09-04T14:38:33.495752Z",
"updated_at": "2022-09-04T14:38:33.495777Z",
"structure_string": "Ba1 Pr1 Mn2 O6\n1.0\n3.912399 -0.000000 -0.000000\n-0.000000 3.912399 -0.000000\n0.000000 0.000000 7.819459\nBa Pr Mn O\n1 1 2 6\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.753020 Mn\n0.500000 0.500000 0.246980 Mn\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.771781 O\n0.500000 0.000000 0.771781 O\n0.000000 0.500000 0.228219 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.228219 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.716261545989741,
"density_atomic": 0.08354818403401942,
"volume": 119.69141059880089,
"volume_molar": 7.207985223889348,
"formula_full": "Ba1 Pr1 Mn2 O6",
"formula_reduced": "BaPrMn2O6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 123
},
{
"id": "jvasp-100754",
"created_at": "2022-09-04T14:36:39.047985Z",
"updated_at": "2022-09-04T14:36:39.048001Z",
"structure_string": "Sc2 Co1 Rh1\n1.0\n3.878439 -0.000000 2.239218\n1.292813 3.656627 2.239218\n-0.000000 -0.000000 4.478435\nSc Co Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250001 Sc\n0.750000 0.750001 0.750002 Sc\n0.500000 0.500000 0.500001 Co\n0.000000 0.000000 0.000000 Rh\n",
"nsites": 4,
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],
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"formula_full": "Sc2 Co1 Rh1",
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"spacegroup": 225
},
{
"id": "jvasp-113245",
"created_at": "2022-09-04T14:38:46.743542Z",
"updated_at": "2022-09-04T14:38:46.743569Z",
"structure_string": "Fe4 P4 O16\n1.0\n5.068236 0.058516 1.193269\n0.817892 8.522747 -1.637873\n-0.172293 -0.057859 8.714104\nFe P O\n4 4 16\ndirect\n0.500034 0.500029 0.000001 Fe\n0.749995 0.749985 0.499992 Fe\n0.000037 0.000032 0.000001 Fe\n0.249995 0.249985 0.499993 Fe\n0.312483 0.562468 0.375003 P\n0.562518 0.812526 0.875003 P\n0.812486 0.062468 0.375003 P\n0.062514 0.312525 0.875001 P\n0.581280 0.855018 0.709070 O\n0.331270 0.605006 0.209089 O\n0.327846 0.326823 0.927222 O\n0.077790 0.076764 0.427261 O\n0.827853 0.826822 0.927224 O\n0.577788 0.576764 0.427261 O\n-0.004818 0.140713 0.863202 O\n0.845733 0.427559 0.000500 O\n0.495182 0.640715 0.863201 O\n0.245199 0.390640 0.363151 O\n0.831276 0.105004 0.209088 O\n0.595671 0.177474 0.500505 O\n0.345736 0.927561 0.000502 O\n0.095668 0.677474 0.500506 O\n0.745198 0.890642 0.363153 O\n0.081276 0.355016 0.709069 O\n",
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],
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"density": 2.655578710483209,
"density_atomic": 0.0636228135485025,
"volume": 377.2231792563486,
"volume_molar": 9.465379514235181,
"formula_full": "Fe4 P4 O16",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
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"spacegroup": 82
},
{
"id": "jvasp-96775",
"created_at": "2022-09-04T14:36:33.615926Z",
"updated_at": "2022-09-04T14:36:33.615940Z",
"structure_string": "La1 Si2 Pt2\n1.0\n4.027096 0.000000 -1.603558\n-0.638524 3.976152 -1.603558\n-0.005132 -0.006022 5.845614\nLa Si Pt\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.623994 0.623992 0.247984 Si\n0.376009 0.376008 0.752015 Si\n0.250001 0.750000 0.500000 Pt\n0.750001 0.250000 0.500000 Pt\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.391119388243416,
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"volume": 93.52421713546444,
"volume_molar": 11.264320001171416,
"formula_full": "La1 Si2 Pt2",
"formula_reduced": "La(SiPt)2",
"formula_anonymous": "AB2C2",
"energy_above_hull": 2.656591,
"spacegroup": 139
}
]
}