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{
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"results": [
{
"id": "jvasp-12293",
"created_at": "2022-09-04T14:38:14.626463Z",
"updated_at": "2022-09-04T14:38:14.626481Z",
"structure_string": "Na2 Ca2 Ta3 O10\n1.0\n3.941722 0.000000 -0.529862\n-0.071227 3.941078 -0.529862\n-0.049402 -0.050302 14.558953\nNa Ca Ta O\n2 2 3 10\ndirect\n0.711667 0.711668 0.423335 Na\n0.288333 0.288333 0.576665 Na\n0.576527 0.576528 0.153055 Ca\n0.423472 0.423473 0.846945 Ca\n0.855847 0.855849 0.711698 Ta\n0.000000 0.000000 0.000000 Ta\n0.144152 0.144152 0.288302 Ta\n0.069076 0.069076 0.138152 O\n0.790621 0.790623 0.581244 O\n0.930923 0.930925 0.861848 O\n0.633716 0.133716 0.267432 O\n0.133716 0.633716 0.267432 O\n0.366283 0.866285 0.732568 O\n0.866284 0.366285 0.732568 O\n0.209378 0.209378 0.418756 O\n0.500000 0.000000 0.000000 O\n-0.000000 0.500000 0.000000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Na",
"Ca",
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"O"
],
"chemical_system": "Ca-Na-O-Ta",
"density": 6.092030620873816,
"density_atomic": 0.07523525933880847,
"volume": 225.95788396825424,
"volume_molar": 8.004412841697496,
"formula_full": "Na2 Ca2 Ta3 O10",
"formula_reduced": "Na2Ca2Ta3O10",
"formula_anonymous": "A2B2C3D10",
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"spacegroup": 139
},
{
"id": "jvasp-11374",
"created_at": "2022-09-04T14:37:07.519875Z",
"updated_at": "2022-09-04T14:37:07.519902Z",
"structure_string": "Na2 Sm2 Ti3 O10\n1.0\n3.791221 -0.000000 -0.506109\n-0.067563 3.790618 -0.506109\n0.010201 0.010384 14.529317\nNa Sm Ti O\n2 2 3 10\ndirect\n0.288169 0.288168 0.576338 Na\n0.711831 0.711831 0.423662 Na\n0.424886 0.424885 0.849772 Sm\n0.575115 0.575114 0.150228 Sm\n0.000000 0.000000 0.000000 Ti\n0.146236 0.146236 0.292473 Ti\n0.853765 0.853764 0.707527 Ti\n0.500000 0.000000 -0.000000 O\n0.869244 0.369244 0.738489 O\n0.000000 0.500000 -0.000000 O\n0.208104 0.208104 0.416208 O\n0.791896 0.791896 0.583792 O\n0.630756 0.130756 0.261511 O\n0.130756 0.630756 0.261511 O\n0.369245 0.869243 0.738489 O\n0.067490 0.067490 0.134980 O\n0.932510 0.932509 0.865020 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Na",
"Sm",
"Ti",
"O"
],
"chemical_system": "Na-O-Sm-Ti",
"density": 5.170612665988535,
"density_atomic": 0.08140137164391421,
"volume": 208.84168972441347,
"volume_molar": 7.3980826592744915,
"formula_full": "Na2 Sm2 Ti3 O10",
"formula_reduced": "Na2Sm2Ti3O10",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.555982102941176,
"spacegroup": 139
},
{
"id": "jvasp-57503",
"created_at": "2022-09-04T14:37:10.339498Z",
"updated_at": "2022-09-04T14:37:10.339518Z",
"structure_string": "Co3 C2 Se2 O10\n1.0\n5.608147 -0.065497 -0.053364\n-1.885562 5.282485 0.040607\n-2.718128 -1.980386 6.903826\nCo C Se O\n3 2 2 10\ndirect\n0.988829 0.190034 0.178854 Co\n0.011172 0.809966 0.821148 Co\n0.500001 0.500000 0.000001 Co\n0.108937 0.457760 0.566628 C\n0.891064 0.542241 0.433374 C\n0.574932 0.157781 0.732698 Se\n0.425070 0.842219 0.267304 Se\n0.727912 0.501043 0.846058 O\n0.803472 0.447403 0.250951 O\n0.272089 0.498957 0.153943 O\n0.816718 0.057782 0.874595 O\n0.183284 0.942218 0.125407 O\n0.344919 0.118153 0.845973 O\n0.196530 0.552597 0.749051 O\n0.818820 0.695754 0.514738 O\n0.181181 0.304246 0.485263 O\n0.655083 0.881847 0.154028 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Co",
"C",
"Se",
"O"
],
"chemical_system": "C-Co-O-Se",
"density": 4.239790458583822,
"density_atomic": 0.08367556972014223,
"volume": 203.16563193841978,
"volume_molar": 7.197011959573621,
"formula_full": "Co3 C2 Se2 O10",
"formula_reduced": "Co3C2(SeO5)2",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 3.54305555490196,
"spacegroup": 12
},
{
"id": "jvasp-86936",
"created_at": "2022-09-04T14:36:19.737164Z",
"updated_at": "2022-09-04T14:36:19.737188Z",
"structure_string": "K2 La2 Ti3 O10\n1.0\n3.867973 -0.000000 -0.498613\n-0.064275 3.867439 -0.498613\n-0.013555 -0.013782 15.147000\nK La Ti O\n2 2 3 10\ndirect\n0.707970 0.707972 0.415942 K\n0.292029 0.292029 0.584059 K\n0.571784 0.571785 0.143570 La\n0.428215 0.428215 0.856430 La\n0.000000 0.000000 0.000000 Ti\n0.859048 0.859050 0.718099 Ti\n0.140951 0.140951 0.281901 Ti\n0.064704 0.064704 0.129408 O\n0.799840 0.799842 0.599683 O\n0.935295 0.935297 0.870593 O\n0.627390 0.127390 0.254780 O\n0.127389 0.627390 0.254780 O\n0.372610 0.872611 0.745220 O\n0.872610 0.372610 0.745220 O\n0.200159 0.200159 0.400318 O\n0.500000 0.000000 0.000000 O\n-0.000001 0.500000 0.000000 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"K",
"La",
"Ti",
"O"
],
"chemical_system": "K-La-O-Ti",
"density": 4.835036863551324,
"density_atomic": 0.07504422798260814,
"volume": 226.53307865249585,
"volume_molar": 8.024788743773417,
"formula_full": "K2 La2 Ti3 O10",
"formula_reduced": "K2La2Ti3O10",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.5705144705882352,
"spacegroup": 139
},
{
"id": "jvasp-10939",
"created_at": "2022-09-04T14:37:07.261614Z",
"updated_at": "2022-09-04T14:37:07.261642Z",
"structure_string": "Ca3 Mn2 Ga2 O10\n1.0\n5.342267 -0.027068 0.010486\n-0.075295 5.621336 0.007361\n-2.513770 -2.605527 6.944345\nCa Mn Ga O\n3 2 2 10\ndirect\n0.399431 0.875620 0.811208 Ca\n0.102038 0.566393 0.218457 Ca\n0.886335 0.428981 0.770354 Ca\n0.989277 -0.001589 0.012811 Mn\n0.493365 0.486180 0.009990 Mn\n0.296205 0.169408 0.494465 Ga\n0.780585 0.838693 0.489823 Ga\n0.198877 0.229948 0.957531 O\n0.228141 0.762853 0.024689 O\n0.083337 0.195537 0.267397 O\n0.810292 0.805188 0.725938 O\n0.142619 0.869590 0.504948 O\n0.320997 0.433710 0.720822 O\n0.713234 0.244940 0.957772 O\n0.637822 0.133237 0.491998 O\n0.583841 0.562901 0.272141 O\n0.748763 0.742636 0.031539 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Ga",
"O"
],
"chemical_system": "Ca-Ga-Mn-O",
"density": 4.211746268648471,
"density_atomic": 0.08142447696071727,
"volume": 208.78242801856186,
"volume_molar": 7.395983351425573,
"formula_full": "Ca3 Mn2 Ga2 O10",
"formula_reduced": "Ca3Mn2(GaO5)2",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.1002279642799184,
"spacegroup": 1
},
{
"id": "jvasp-9763",
"created_at": "2022-09-04T14:38:09.343200Z",
"updated_at": "2022-09-04T14:38:09.343226Z",
"structure_string": "Na2 Nd2 Ti3 O10\n1.0\n3.807181 -0.000000 -0.509190\n-0.068101 3.806572 -0.509190\n0.011023 0.011222 14.570047\nNa Nd Ti O\n2 2 3 10\ndirect\n0.288434 0.288434 0.576869 Na\n0.711565 0.711565 0.423131 Na\n0.424946 0.424946 0.849893 Nd\n0.575053 0.575053 0.150107 Nd\n0.000000 0.000000 0.000000 Ti\n0.147108 0.147108 0.294217 Ti\n0.852891 0.852891 0.705783 Ti\n0.500000 0.000000 -0.000000 O\n0.868017 0.368017 0.736034 O\n0.000000 0.500000 -0.000000 O\n0.208636 0.208636 0.417272 O\n0.791364 0.791363 0.582728 O\n0.631982 0.131982 0.263966 O\n0.131983 0.631982 0.263966 O\n0.368017 0.868016 0.736034 O\n0.067487 0.067487 0.134976 O\n0.932512 0.932511 0.865024 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Na",
"Nd",
"Ti",
"O"
],
"chemical_system": "Na-Nd-O-Ti",
"density": 5.016740267199219,
"density_atomic": 0.08049351931077789,
"volume": 211.19712674463398,
"volume_molar": 7.4815225021396845,
"formula_full": "Na2 Nd2 Ti3 O10",
"formula_reduced": "Na2Nd2Ti3O10",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.571758882352941,
"spacegroup": 139
},
{
"id": "jvasp-98449",
"created_at": "2022-09-04T14:38:12.983898Z",
"updated_at": "2022-09-04T14:38:12.983920Z",
"structure_string": "K4 Al4 Si6 O20\n1.0\n0.000000 0.000000 6.504003\n-8.392941 0.000000 3.252002\n0.000000 -9.087943 3.252002\nK Al Si O\n4 4 6 20\ndirect\n0.744058 0.393216 0.867335 K\n0.004610 0.606784 0.132665 K\n0.887275 0.106784 0.367335 K\n0.361394 0.893216 0.632665 K\n0.298306 0.432743 0.697638 Al\n0.428687 0.567257 0.302362 Al\n0.481049 0.067257 0.197638 Al\n0.745944 0.932743 0.802362 Al\n0.987190 0.715819 0.553590 Si\n0.256600 0.284181 0.446410 Si\n0.453010 0.784181 0.053590 Si\n0.995887 0.000000 0.000000 Si\n0.745887 0.500000 0.500000 Si\n0.290781 0.215819 0.946410 Si\n0.273168 0.202111 0.119369 O\n0.169332 0.864785 0.079630 O\n0.113747 0.135215 0.920370 O\n0.146198 0.628504 0.658311 O\n0.433013 0.371496 0.341689 O\n0.524702 0.871496 0.158311 O\n0.554510 0.128504 0.841688 O\n0.594647 0.797889 0.880631 O\n0.142536 0.702111 0.380631 O\n0.756445 0.087604 0.127704 O\n0.849644 0.901682 0.608679 O\n0.360007 0.098317 0.391320 O\n0.501327 0.598317 0.108679 O\n0.208324 0.401682 0.891320 O\n0.971753 0.912396 0.872296 O\n-0.001038 0.364785 0.420370 O\n0.634149 0.587604 0.372296 O\n0.594049 0.412396 0.627704 O\n0.225279 0.297889 0.619368 O\n0.784116 0.635215 0.579630 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
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"Al",
"Si",
"O"
],
"chemical_system": "Al-K-O-Si",
"density": 2.519880540585553,
"density_atomic": 0.06853594723251273,
"volume": 496.09002826870915,
"volume_molar": 8.786835234901606,
"formula_full": "K4 Al4 Si6 O20",
"formula_reduced": "K2Al2Si3O10",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.4068389647058823,
"spacegroup": 43
},
{
"id": "jvasp-48251",
"created_at": "2022-09-04T14:36:03.080211Z",
"updated_at": "2022-09-04T14:36:03.080245Z",
"structure_string": "Li2 Ti2 V3 O10\n1.0\n4.987602 0.006061 0.009087\n0.985969 5.002195 0.020025\n1.765634 1.587034 7.338505\nLi Ti V O\n2 2 3 10\ndirect\n0.534251 0.772589 0.399918 Li\n0.465747 0.227408 0.600084 Li\n0.005914 0.873399 0.684834 Ti\n0.994085 0.126598 0.315167 Ti\n0.500000 -0.000000 0.000000 V\n0.959778 0.315055 0.896033 V\n0.040221 0.684942 0.103968 V\n0.226870 0.324438 0.060149 O\n0.725575 0.199755 0.778684 O\n0.818759 0.480255 0.313753 O\n0.181240 0.519743 0.686248 O\n0.768892 0.923981 0.514076 O\n0.773128 0.675559 0.939852 O\n0.231107 0.076016 0.485926 O\n0.215477 0.954089 0.866554 O\n0.274424 0.800243 0.221318 O\n0.784522 0.045908 0.133448 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Li",
"Ti",
"V",
"O"
],
"chemical_system": "Li-O-Ti-V",
"density": 3.8369407390464865,
"density_atomic": 0.09298770646032127,
"volume": 182.81986562658216,
"volume_molar": 6.476276261926843,
"formula_full": "Li2 Ti2 V3 O10",
"formula_reduced": "Li2Ti2V3O10",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 3.247598486274509,
"spacegroup": 2
},
{
"id": "jvasp-40985",
"created_at": "2022-09-04T14:38:35.958617Z",
"updated_at": "2022-09-04T14:38:35.958645Z",
"structure_string": "Cu3 Mo2 H2 O10\n1.0\n5.384636 -0.014453 -0.005247\n-0.738068 5.578235 0.000224\n-2.155794 -2.031258 6.971798\nCu Mo H O\n3 2 2 10\ndirect\n0.227664 0.088544 0.191242 Cu\n0.772337 0.911456 0.808757 Cu\n-0.000000 0.500000 -0.000000 Cu\n0.682051 0.724223 0.307636 Mo\n0.317950 0.275778 0.692363 Mo\n0.767214 0.172458 0.136771 H\n0.232786 0.827543 0.863228 H\n0.029679 0.295622 0.765732 O\n0.427730 0.997520 0.732233 O\n0.769622 0.739134 0.554125 O\n0.230379 0.260866 0.445874 O\n0.429179 0.459437 0.168626 O\n0.970321 0.704379 0.234268 O\n0.570822 0.540564 0.831373 O\n0.888486 0.177715 0.059865 O\n0.572271 0.002481 0.267766 O\n0.111514 0.822286 0.940135 O\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Cu",
"Mo",
"H",
"O"
],
"chemical_system": "Cu-H-Mo-O",
"density": 4.320834976221787,
"density_atomic": 0.08123578528633423,
"volume": 209.26738062640234,
"volume_molar": 7.413162485933482,
"formula_full": "Cu3 Mo2 H2 O10",
"formula_reduced": "Cu3Mo2(HO5)2",
"formula_anonymous": "A2B2C3D10",
"energy_above_hull": 2.8622316558823524,
"spacegroup": 2
},
{
"id": "jvasp-56677",
"created_at": "2022-09-04T14:38:31.035707Z",
"updated_at": "2022-09-04T14:38:31.035717Z",
"structure_string": "Na8 Mn8 O12\n1.0\n6.378173 -0.000000 0.000000\n-0.000000 6.378173 -0.000000\n0.000000 -0.000000 9.456884\nNa Mn O\n8 8 12\ndirect\n0.523992 0.735293 0.362011 Na\n0.476008 0.264706 0.862010 Na\n0.235293 0.976007 0.612011 Na\n0.764706 0.023992 0.112011 Na\n0.023992 0.764706 0.887989 Na\n0.976007 0.235293 0.387989 Na\n0.264706 0.476008 0.137989 Na\n0.735293 0.523992 0.637989 Na\n0.240357 0.460074 0.616312 Mn\n0.039926 0.740357 0.366312 Mn\n0.259643 0.960074 0.133687 Mn\n0.539925 0.759642 0.883687 Mn\n0.960074 0.259643 0.866312 Mn\n0.740357 0.039926 0.633687 Mn\n0.460074 0.240357 0.383687 Mn\n0.759642 0.539925 0.116312 Mn\n0.755618 0.505991 0.895954 O\n0.185847 0.185847 0.000000 O\n0.685846 0.314153 0.250000 O\n0.814153 0.814153 0.500000 O\n0.744381 0.005991 0.854045 O\n0.255619 0.994009 0.354045 O\n0.314153 0.685846 0.750000 O\n0.244381 0.494009 0.395954 O\n0.994009 0.255619 0.645954 O\n0.505991 0.755618 0.104046 O\n0.494009 0.244381 0.604045 O\n0.005991 0.744381 0.145954 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.5195513802836054,
"density_atomic": 0.0727808929899224,
"volume": 384.71635685861975,
"volume_molar": 8.274343048846427,
"formula_full": "Na8 Mn8 O12",
"formula_reduced": "Na2Mn2O3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 2.124118997536945,
"spacegroup": 96
},
{
"id": "jvasp-59041",
"created_at": "2022-09-04T14:38:36.014975Z",
"updated_at": "2022-09-04T14:38:36.014987Z",
"structure_string": "Na8 Mn8 Se12\n1.0\n6.817322 0.014772 2.446672\n3.361555 9.779207 1.144312\n0.060287 -0.145229 10.402773\nNa Mn Se\n8 8 12\ndirect\n0.356929 0.191133 0.021843 Na\n0.143070 0.978158 0.808866 Na\n0.643070 0.808867 0.978157 Na\n0.856929 0.021842 0.191133 Na\n0.250000 0.280349 0.719651 Na\n0.749999 0.719651 0.280349 Na\n0.250000 0.569458 0.430542 Na\n0.750000 0.430542 0.569458 Na\n0.203089 0.634161 0.786428 Mn\n0.296911 0.213571 0.365839 Mn\n0.703089 0.786429 0.634160 Mn\n0.796910 0.365839 0.213571 Mn\n0.758040 0.082224 0.554881 Mn\n0.258040 0.554882 0.082225 Mn\n0.241959 0.917775 0.445118 Mn\n0.741960 0.445118 0.917775 Mn\n0.566425 0.279676 0.429950 Se\n0.450566 0.996240 0.224757 Se\n0.049433 0.775243 0.003760 Se\n0.549434 0.003759 0.775243 Se\n0.950567 0.224757 0.996240 Se\n0.448764 0.413697 0.852378 Se\n0.051236 0.147622 0.586303 Se\n0.551236 0.586303 0.147622 Se\n0.948763 0.852378 0.413697 Se\n0.433575 0.720324 0.570050 Se\n0.066424 0.429950 0.279676 Se\n0.933575 0.570050 0.720324 Se\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Mn",
"Se"
],
"chemical_system": "Mn-Na-Se",
"density": 3.7723267005045713,
"density_atomic": 0.04049094738871505,
"volume": 691.512592461684,
"volume_molar": 14.872807746845629,
"formula_full": "Na8 Mn8 Se12",
"formula_reduced": "Na2Mn2Se3",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.7328632261083747,
"spacegroup": 15
},
{
"id": "jvasp-17494",
"created_at": "2022-09-04T14:38:32.774317Z",
"updated_at": "2022-09-04T14:38:32.774344Z",
"structure_string": "Ni3 Pb2 Se2\n1.0\n4.963026 -0.016815 3.032159\n1.692534 4.665537 3.032159\n-0.024074 -0.016815 5.815929\nNi Pb Se\n3 2 2\ndirect\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500001 -0.000001 0.500000 Ni\n0.500001 0.499999 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.779183 0.779181 0.779182 Se\n0.220818 0.220818 0.220818 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ni",
"Pb",
"Se"
],
"chemical_system": "Ni-Pb-Se",
"density": 9.182212493997573,
"density_atomic": 0.05172046092763651,
"volume": 135.34295469241638,
"volume_molar": 11.643633200457629,
"formula_full": "Ni3 Pb2 Se2",
"formula_reduced": "Ni3(PbSe)2",
"formula_anonymous": "A2B2C3",
"energy_above_hull": 1.0053079390476192,
"spacegroup": 166
}
]
}