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{
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"results": [
{
"id": "jvasp-9154",
"created_at": "2022-09-04T14:38:03.149166Z",
"updated_at": "2022-09-04T14:38:03.149199Z",
"structure_string": "Ti4 O8\n1.0\n0.000000 4.830002 -0.014882\n4.902779 0.000000 0.000000\n0.000000 -0.874713 -4.985349\nTi O\n4 8\ndirect\n0.721794 0.553392 0.286272 Ti\n0.278206 0.053392 0.213728 Ti\n0.278206 0.446608 0.713728 Ti\n0.721794 0.946608 0.786272 Ti\n0.556043 0.258300 0.031485 O\n0.443957 0.758300 0.468514 O\n0.443957 0.741700 0.968514 O\n0.556043 0.241700 0.531485 O\n0.934597 0.673713 0.652128 O\n0.065403 0.173713 0.847872 O\n0.065403 0.326287 0.347872 O\n0.934597 0.826287 0.152128 O\n",
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{
"id": "jvasp-43772",
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"updated_at": "2022-09-04T14:35:51.092472Z",
"structure_string": "Li6 Fe2 F12\n1.0\n2.485067 -4.304262 -0.000000\n2.485067 4.304262 -0.000000\n-0.000000 -0.000000 9.203036\nLi Fe F\n6 2 12\ndirect\n0.666667 0.333334 0.042759 Li\n0.666667 0.333334 0.750000 Li\n0.333334 0.666667 0.250000 Li\n0.333334 0.666667 0.957241 Li\n0.333334 0.666667 0.542760 Li\n0.666667 0.333334 0.457241 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.027731 0.696422 0.111266 F\n0.972270 0.668692 0.611266 F\n0.303579 0.331309 0.111266 F\n0.331309 0.303579 0.611266 F\n0.303579 0.972270 0.388734 F\n0.696422 0.027731 0.611266 F\n0.027731 0.331309 0.388734 F\n0.972270 0.303579 0.888734 F\n0.668692 0.696422 0.388734 F\n0.668692 0.972270 0.111266 F\n0.331309 0.027731 0.888734 F\n0.696422 0.668692 0.888734 F\n",
"nsites": 20,
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"elements": [
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"Fe",
"F"
],
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"density_atomic": 0.10158558313423205,
"volume": 196.87833039824773,
"volume_molar": 5.928145091260174,
"formula_full": "Li6 Fe2 F12",
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"formula_anonymous": "AB3C6",
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{
"id": "jvasp-11037",
"created_at": "2022-09-04T14:37:18.934682Z",
"updated_at": "2022-09-04T14:37:18.934709Z",
"structure_string": "Mg4 Co4 O8\n1.0\n2.896002 -0.246552 -0.228912\n0.655948 7.282592 0.439434\n0.654279 0.774998 7.415307\nMg Co O\n4 4 8\ndirect\n0.762129 0.027917 0.793881 Mg\n0.261948 0.952001 0.177928 Mg\n0.262057 0.676146 0.938224 Mg\n0.761999 0.303766 0.033568 Mg\n0.262092 0.254213 0.390456 Co\n0.262177 0.402131 0.679002 Co\n0.761849 0.577786 0.292792 Co\n0.761968 0.725714 0.581342 Co\n0.261759 0.729770 0.388978 O\n0.261954 0.452183 0.157520 O\n0.762075 0.527734 0.814278 O\n0.762269 0.250136 0.582818 O\n0.761915 0.115636 0.266561 O\n0.262083 0.167627 0.918324 O\n0.262144 0.864289 0.705231 O\n-0.238026 0.812288 0.053483 O\n",
"nsites": 16,
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"elements": [
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"Co",
"O"
],
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"density": 4.8595684401662735,
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"volume": 157.50825158337844,
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"formula_full": "Mg4 Co4 O8",
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"formula_anonymous": "ABC2",
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"spacegroup": 11
},
{
"id": "jvasp-33593",
"created_at": "2022-09-04T14:38:05.308941Z",
"updated_at": "2022-09-04T14:38:05.308951Z",
"structure_string": "Mo2 Pd2 H24 N8 O8\n1.0\n-3.732566 3.732770 7.773051\n3.732566 -3.732273 7.772812\n3.732566 3.732273 -7.772812\nMo Pd H N O\n2 2 24 8 8\ndirect\n0.875001 0.124999 0.750002 Mo\n0.124999 0.875002 0.249998 Mo\n0.375000 0.625001 0.750000 Pd\n0.625000 0.374999 0.250000 Pd\n0.014126 0.708348 0.528781 H\n0.679568 0.708347 0.194224 H\n0.708347 0.014119 0.028777 H\n0.485347 0.014122 0.805778 H\n0.679568 0.485345 0.971221 H\n0.708347 0.679569 0.694227 H\n0.485347 0.679569 0.471224 H\n0.985874 0.291653 0.471220 H\n0.320432 0.291653 0.805777 H\n0.291653 0.985881 0.971223 H\n0.014126 0.485346 0.305779 H\n0.985874 0.514655 0.694221 H\n0.514653 0.985878 0.194223 H\n0.309483 0.249644 0.440166 H\n0.249646 0.309480 0.940168 H\n0.869317 0.309478 0.559838 H\n0.309483 0.869317 0.059841 H\n0.750354 0.690521 0.059832 H\n0.690517 0.750357 0.559835 H\n0.130683 0.690522 0.440162 H\n0.690517 0.130683 0.940160 H\n0.514653 0.320431 0.528776 H\n0.291653 0.320432 0.305774 H\n0.320432 0.514656 0.028780 H\n0.651535 0.625605 0.025932 N\n0.099671 0.625604 0.474068 N\n0.625602 0.099669 0.974065 N\n0.625602 0.651536 0.525933 N\n0.348465 0.374396 0.974069 N\n0.900329 0.374397 0.525932 N\n0.374398 0.348464 0.474067 N\n0.374398 0.900331 0.025936 N\n0.255362 0.809496 0.445868 O\n0.190503 0.136368 0.445862 O\n0.136360 0.190503 0.945858 O\n0.744638 0.190505 0.554133 O\n0.190504 0.744642 0.054136 O\n0.809496 0.863632 0.554139 O\n0.863640 0.809498 0.054143 O\n0.809496 0.255359 0.945864 O\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.10157761963830658,
"volume": 433.1662836427295,
"volume_molar": 5.9286098467786426,
"formula_full": "Mo2 Pd2 H24 N8 O8",
"formula_reduced": "MoH12Pd(NO)4",
"formula_anonymous": "ABC4D4E12",
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{
"id": "jvasp-88246",
"created_at": "2022-09-04T14:36:21.951190Z",
"updated_at": "2022-09-04T14:36:21.951217Z",
"structure_string": "P4 H12 O16\n1.0\n6.057224 0.000000 -0.563816\n0.000000 5.315484 0.000000\n-0.176163 0.000000 9.800900\nP H O\n4 12 16\ndirect\n0.216796 0.209082 0.665916 P\n0.783204 0.709082 0.834084 P\n0.783204 0.790917 0.334084 P\n0.216796 0.290918 0.165916 P\n0.539510 0.105702 0.332402 H\n0.539510 0.394297 0.832402 H\n0.460490 0.894297 0.667598 H\n0.869518 0.436422 0.155796 H\n0.130482 0.936422 0.344203 H\n0.460489 0.605702 0.167598 H\n0.869518 0.063577 0.655796 H\n0.298981 0.167636 0.962521 H\n0.701019 0.667636 0.537479 H\n0.701019 0.832363 0.037479 H\n0.298981 0.332363 0.462521 H\n0.130482 0.563577 0.844203 H\n0.704465 0.432419 0.847089 O\n0.295535 0.932419 0.652910 O\n0.283135 0.177439 0.308269 O\n0.716864 0.677439 0.191731 O\n0.716864 0.822560 0.691731 O\n0.283136 0.322560 0.808269 O\n0.962358 0.291461 0.126990 O\n0.962359 0.208538 0.626990 O\n0.037642 0.708538 0.873009 O\n0.319562 0.116514 0.061823 O\n0.680438 0.616513 0.438177 O\n0.680438 0.883485 0.938177 O\n0.319562 0.383486 0.561823 O\n0.704465 0.067580 0.347089 O\n0.037641 0.791461 0.373009 O\n0.295535 0.567580 0.152910 O\n",
"nsites": 32,
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"elements": [
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],
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"density": 2.066134624792093,
"density_atomic": 0.10157685951464551,
"volume": 315.03238191161233,
"volume_molar": 5.928654211968148,
"formula_full": "P4 H12 O16",
"formula_reduced": "PH3O4",
"formula_anonymous": "AB3C4",
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"spacegroup": 14
},
{
"id": "jvasp-103886",
"created_at": "2022-09-04T14:36:56.410173Z",
"updated_at": "2022-09-04T14:36:56.410193Z",
"structure_string": "Ti1 H6 C4 O4\n1.0\n4.932412 0.094216 -1.962445\n-1.130246 4.716674 -2.607193\n0.127970 0.210108 6.133743\nTi H C O\n1 6 4 4\ndirect\n0.522916 0.007834 0.251904 Ti\n0.873149 0.175562 0.728960 H\n-0.011366 0.874432 0.540331 H\n0.043751 0.187881 0.524713 H\n0.057335 0.585720 0.963244 H\n0.002120 0.914733 0.978942 H\n0.172805 0.698670 0.774700 H\n0.905878 0.056930 0.544820 C\n0.140047 0.763866 0.958812 C\n0.464551 0.548865 0.358202 C\n0.581284 0.442715 0.145589 C\n0.419538 0.370620 0.430948 O\n0.421443 0.790669 0.440573 O\n0.626311 0.191843 0.072866 O\n0.624380 0.602253 0.063202 O\n",
"nsites": 15,
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"elements": [
"Ti",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Ti",
"density": 1.8661130916858046,
"density_atomic": 0.10157566515690918,
"volume": 147.67316538689386,
"volume_molar": 5.928723922897564,
"formula_full": "Ti1 H6 C4 O4",
"formula_reduced": "TiH6(CO)4",
"formula_anonymous": "AB4C4D6",
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"spacegroup": 5
},
{
"id": "jvasp-41151",
"created_at": "2022-09-04T14:37:37.278555Z",
"updated_at": "2022-09-04T14:37:37.278579Z",
"structure_string": "Be2 Ni1 Rh1\n1.0\n0.000000 2.700325 2.700325\n2.700325 0.000000 2.700325\n2.700325 2.700325 0.000000\nBe Ni Rh\n2 1 1\ndirect\n0.500000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.249999 0.249999 0.249999 Ni\n0.750001 0.750001 0.750001 Rh\n",
"nsites": 4,
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"elements": [
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],
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"density": 7.574144285253536,
"density_atomic": 0.10157384299198374,
"volume": 39.38021721119365,
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"formula_full": "Be2 Ni1 Rh1",
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"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-44142",
"created_at": "2022-09-04T14:38:27.109525Z",
"updated_at": "2022-09-04T14:38:27.109537Z",
"structure_string": "Li4 Mn2 Si2 O10\n1.0\n6.352136 0.000000 0.000000\n0.000000 6.352136 -0.000000\n0.000000 -0.000000 4.392059\nLi Mn Si O\n4 2 2 10\ndirect\n0.250000 0.750000 0.000000 Li\n0.750000 0.750000 0.000000 Li\n0.750000 0.250000 0.000000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.626822 Mn\n0.000000 0.500000 0.373178 Mn\n0.000000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Si\n0.707318 0.500000 0.276062 O\n0.292683 0.500000 0.276062 O\n0.500000 0.292683 0.723938 O\n0.000000 0.207318 0.276062 O\n0.000000 0.792683 0.276062 O\n0.792683 0.000000 0.723938 O\n0.500000 0.000000 0.233980 O\n0.000000 0.500000 0.766020 O\n0.207318 0.000000 0.723938 O\n0.500000 0.707318 0.723938 O\n",
"nsites": 18,
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],
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"density": 3.315167169683135,
"density_atomic": 0.10156983898165921,
"volume": 177.2179633291564,
"volume_molar": 5.929064002048322,
"formula_full": "Li4 Mn2 Si2 O10",
"formula_reduced": "Li2MnSiO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 129
},
{
"id": "jvasp-111841",
"created_at": "2022-09-04T14:38:42.321777Z",
"updated_at": "2022-09-04T14:38:42.321800Z",
"structure_string": "Li1 Mn2 P2 H4 O10\n1.0\n4.945232 0.065733 -1.222388\n-1.215496 5.022636 -1.330381\n0.025502 -0.096369 7.532633\nLi Mn P H O\n1 2 2 4 10\ndirect\n0.090104 0.394722 0.920474 Li\n0.989392 0.489936 0.494484 Mn\n0.512276 0.008002 0.002665 Mn\n0.427171 0.588936 0.256399 P\n0.568392 0.424180 0.746629 P\n0.884932 0.936215 0.293593 H\n0.075295 0.124821 0.207118 H\n0.116639 0.023417 0.686326 H\n0.925071 0.855662 0.786537 H\n0.669552 0.729823 0.844941 O\n0.243966 0.346706 0.688911 O\n0.319617 0.286212 0.133877 O\n0.747705 0.662384 0.333977 O\n0.328700 0.738831 0.110788 O\n0.690820 0.280438 0.891007 O\n0.296738 0.650502 0.422202 O\n0.103188 0.878622 0.747141 O\n0.678372 0.339379 0.571255 O\n0.907053 0.103712 0.254526 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.1015633930057236,
"volume": 187.0752781854113,
"volume_molar": 5.929440304993181,
"formula_full": "Li1 Mn2 P2 H4 O10",
"formula_reduced": "LiMn2P2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
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"spacegroup": 1
},
{
"id": "jvasp-118414",
"created_at": "2022-09-04T14:38:33.429523Z",
"updated_at": "2022-09-04T14:38:33.429554Z",
"structure_string": "H1 F2\n1.0\n2.944791 0.907895 -0.539121\n-0.643391 -2.860578 0.108628\n0.251770 -3.985719 -3.827967\nH F\n1 2\ndirect\n0.063415 0.039468 0.110603 H\n0.948437 0.423738 0.317668 F\n0.178450 0.655381 0.903431 F\n",
"nsites": 3,
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"elements": [
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],
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"volume": 29.53903013855731,
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"formula_full": "H1 F2",
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"formula_anonymous": "AB2",
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"spacegroup": 2
},
{
"id": "jvasp-54717",
"created_at": "2022-09-04T14:36:38.597992Z",
"updated_at": "2022-09-04T14:36:38.598020Z",
"structure_string": "H14 Br2 O6\n1.0\n6.058278 -0.049948 0.564393\n0.118440 6.181263 -0.146418\n3.144601 0.175818 6.071700\nH Br O\n14 2 6\ndirect\n0.806445 0.464439 0.172569 H\n0.349302 0.143690 0.383384 H\n0.256987 0.441510 0.544106 H\n0.217325 0.227184 0.697828 H\n0.112064 0.778604 0.707471 H\n0.828067 0.284659 0.434081 H\n0.694042 0.254210 0.714571 H\n0.932888 0.658272 0.648643 H\n0.721255 0.723052 0.436400 H\n0.533049 0.748262 0.711662 H\n0.573252 -0.016753 0.165707 H\n0.283523 0.877942 0.363097 H\n0.073251 0.504593 0.158852 H\n0.716819 0.025600 0.558200 H\n0.528070 0.506424 -0.019814 Br\n0.994919 -0.000946 -0.000701 Br\n0.118553 0.695509 0.579045 O\n0.881006 0.488644 0.267864 O\n0.378527 0.011021 0.266793 O\n0.606241 0.827176 0.561601 O\n0.802806 0.177760 0.561181 O\n0.329483 0.294801 0.540542 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Br-H-O",
"density": 2.0690088089768532,
"density_atomic": 0.10155656468422099,
"volume": 216.62804436529132,
"volume_molar": 5.929838980596859,
"formula_full": "H14 Br2 O6",
"formula_reduced": "H7BrO3",
"formula_anonymous": "AB3C7",
"energy_above_hull": 2.6864886004545454,
"spacegroup": 1
},
{
"id": "jvasp-13166",
"created_at": "2022-09-04T14:38:17.478975Z",
"updated_at": "2022-09-04T14:38:17.479007Z",
"structure_string": "Li1 Co1 P2 O7\n1.0\n4.397738 -0.024037 -0.030553\n-0.721752 5.040917 0.038369\n-0.722322 -1.237166 4.886849\nLi Co P O\n1 1 2 7\ndirect\n0.723585 0.083134 0.309116 Li\n0.723655 0.451862 0.940282 Co\n0.132120 0.005301 0.806458 P\n0.315197 0.585686 0.386832 P\n0.465157 0.456882 0.600397 O\n-0.000138 0.397511 0.239875 O\n0.532548 0.681189 0.199975 O\n0.447438 0.152277 0.994644 O\n0.223679 0.872735 0.519421 O\n0.914768 0.192159 0.710967 O\n0.982177 0.791710 0.935236 O\n",
"nsites": 11,
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"elements": [
"Li",
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"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.6763586048329646,
"density_atomic": 0.10155014534701909,
"volume": 108.320869087982,
"volume_molar": 5.930213826303277,
"formula_full": "Li1 Co1 P2 O7",
"formula_reduced": "LiCoP2O7",
"formula_anonymous": "ABC2D7",
"energy_above_hull": 2.764733309090909,
"spacegroup": 5
}
]
}