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{
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{
"id": "jvasp-111141",
"created_at": "2022-09-04T14:38:46.906058Z",
"updated_at": "2022-09-04T14:38:46.906078Z",
"structure_string": "Ti1 Zn1 Bi2 O6\n1.0\n4.749770 -0.064986 -3.829413\n-1.126423 4.614728 -3.829413\n0.051754 0.064986 6.100987\nTi Zn Bi O\n1 1 2 6\ndirect\n0.802033 0.802032 0.000001 Ti\n0.270124 0.270124 0.000000 Zn\n0.003579 0.503580 0.500001 Bi\n0.503579 0.003579 0.500000 Bi\n0.072601 0.072601 0.000000 O\n0.615599 0.615599 0.000001 O\n0.611546 0.110191 -0.000000 O\n0.611546 0.611546 0.501355 O\n0.110192 0.611546 0.000001 O\n0.110192 0.110192 0.498646 O\n",
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"volume_molar": 8.170244394966218,
"formula_full": "Ti1 Zn1 Bi2 O6",
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{
"id": "jvasp-119452",
"created_at": "2022-09-04T14:38:44.406785Z",
"updated_at": "2022-09-04T14:38:44.406809Z",
"structure_string": "Sr1 Ho2 Al2 O7\n1.0\n3.648199 0.007363 -9.418779\n-0.120577 3.646213 -9.418779\n-0.007109 -0.007363 10.100628\nSr Ho Al O\n1 2 2 7\ndirect\n0.500000 0.499999 -0.000001 Sr\n0.318034 0.318033 -0.000001 Ho\n0.681966 0.681965 -0.000002 Ho\n0.096882 0.096882 -0.000000 Al\n0.903118 0.903116 -0.000002 Al\n0.606408 0.106408 0.500000 O\n0.393591 0.893591 0.499999 O\n0.106408 0.606408 0.499999 O\n0.893592 0.393591 0.499999 O\n0.000000 0.000000 0.000000 O\n0.205174 0.205174 -0.000000 O\n0.794825 0.794824 -0.000002 O\n",
"nsites": 12,
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"elements": [
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],
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"density": 7.237396539234683,
"density_atomic": 0.08964347342004837,
"volume": 133.8636215463317,
"volume_molar": 6.71787976329482,
"formula_full": "Sr1 Ho2 Al2 O7",
"formula_reduced": "SrHo2Al2O7",
"formula_anonymous": "AB2C2D7",
"energy_above_hull": 1.9896264619444448,
"spacegroup": 139
},
{
"id": "jvasp-112839",
"created_at": "2022-09-04T14:38:44.262483Z",
"updated_at": "2022-09-04T14:38:44.262499Z",
"structure_string": "Li3 Mn3 Ni1 O8\n1.0\n5.015043 -0.010976 -2.755432\n-1.641579 4.749159 -2.896324\n-0.035400 -0.093582 5.798517\nLi Mn Ni O\n3 3 1 8\ndirect\n-0.000000 0.500000 0.000000 Li\n0.499999 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500001 Mn\n0.500000 -0.000000 -0.000000 Mn\n0.000000 0.500000 0.500001 Mn\n0.000000 0.000000 0.000000 Ni\n0.726654 0.750570 0.976135 O\n0.242506 0.748923 0.966123 O\n0.242496 0.276431 0.493617 O\n0.742166 0.261970 0.480262 O\n0.257833 0.738030 0.519739 O\n0.757503 0.723569 0.506385 O\n0.757493 0.251077 0.033878 O\n0.273345 0.249430 0.023866 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.554304214338812,
"density_atomic": 0.1104946226135333,
"volume": 135.75321264695475,
"volume_molar": 5.450166367881158,
"formula_full": "Li3 Mn3 Ni1 O8",
"formula_reduced": "Li3Mn3NiO8",
"formula_anonymous": "AB3C3D8",
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"spacegroup": 12
},
{
"id": "jvasp-113209",
"created_at": "2022-09-04T14:38:44.410287Z",
"updated_at": "2022-09-04T14:38:44.410304Z",
"structure_string": "Li4 Mn4 O2 F12\n1.0\n6.492005 0.066858 -3.301989\n-1.449911 5.277531 1.044425\n0.027071 -0.049616 6.897887\nLi Mn O F\n4 4 2 12\ndirect\n0.792139 0.307459 0.394785 Li\n0.918164 0.791045 0.132255 Li\n0.081837 0.208954 0.867744 Li\n0.207862 0.692540 0.605215 Li\n0.594918 0.222177 0.863373 Mn\n0.281125 0.340668 0.416926 Mn\n0.718876 0.659331 0.583074 Mn\n0.405082 0.777823 0.136627 Mn\n0.499394 0.501208 0.317186 O\n0.500606 0.498791 0.682814 O\n0.905702 0.838549 0.830836 F\n0.187920 0.687924 0.285250 F\n0.665061 0.925709 0.026531 F\n0.919127 0.717255 0.461245 F\n0.080873 0.282744 0.538755 F\n0.393037 0.019336 0.622221 F\n0.812081 0.312075 0.714750 F\n0.094298 0.161451 0.169163 F\n0.759332 0.420637 0.103969 F\n0.240669 0.579363 0.896031 F\n0.334940 0.074290 0.973469 F\n0.606963 0.980663 0.377779 F\n",
"nsites": 22,
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"elements": [
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"F"
],
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"density": 3.547161657935099,
"density_atomic": 0.09260236888263762,
"volume": 237.57491590611852,
"volume_molar": 6.50322538469004,
"formula_full": "Li4 Mn4 O2 F12",
"formula_reduced": "Li2Mn2OF6",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 2
},
{
"id": "jvasp-112847",
"created_at": "2022-09-04T14:38:44.411977Z",
"updated_at": "2022-09-04T14:38:44.411996Z",
"structure_string": "Li2 Mn3 Cr1 O8\n1.0\n4.991560 0.018782 2.891052\n1.675364 4.702040 2.891052\n0.026524 0.018782 5.768288\nLi Mn Cr O\n2 3 1 8\ndirect\n0.123792 0.123792 0.123792 Li\n0.876207 0.876208 0.876209 Li\n-0.000001 0.500000 0.500001 Mn\n0.500000 0.500000 -0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.499999 0.500000 0.500000 Cr\n0.262189 0.262189 0.262190 O\n0.714788 0.258465 0.258465 O\n0.258464 0.258465 0.714789 O\n0.258464 0.714788 0.258465 O\n0.741534 0.285211 0.741536 O\n0.741534 0.741535 0.285212 O\n0.737809 0.737810 0.737811 O\n0.285210 0.741535 0.741536 O\n",
"nsites": 14,
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"elements": [
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"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.422967901911792,
"density_atomic": 0.10396246360866025,
"volume": 134.6639884631762,
"volume_molar": 5.792610670201879,
"formula_full": "Li2 Mn3 Cr1 O8",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 166
},
{
"id": "jvasp-112258",
"created_at": "2022-09-04T14:38:44.262398Z",
"updated_at": "2022-09-04T14:38:44.262427Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.970363 -0.086849 -0.260236\n-0.228347 3.966960 -0.291569\n-0.036503 0.009012 6.323259\nCd H C O\n1 2 3 4\ndirect\n0.565769 0.732436 0.509270 Cd\n0.411071 0.276166 0.008917 H\n0.107502 0.578700 0.008835 H\n0.966481 0.134195 0.803437 C\n0.018075 0.186221 0.211069 C\n0.140009 0.308051 0.005819 C\n0.782981 0.950712 0.207562 O\n0.163307 0.332308 0.384014 O\n0.697828 0.244077 0.720503 O\n0.076669 0.865592 0.720893 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"C",
"O"
],
"chemical_system": "C-Cd-H-O",
"density": 3.5811898403612306,
"density_atomic": 0.1005631504260217,
"volume": 99.44000319835249,
"volume_molar": 5.988416964353289,
"formula_full": "Cd1 H2 C3 O4",
"formula_reduced": "CdH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.627016375,
"spacegroup": 8
},
{
"id": "jvasp-113063",
"created_at": "2022-09-04T14:38:44.423854Z",
"updated_at": "2022-09-04T14:38:44.423884Z",
"structure_string": "Rb2 Al2 Si6 O16\n1.0\n7.741951 -0.049935 1.952633\n-3.639965 6.833078 1.952633\n0.021079 0.034856 7.200275\nRb Al Si O\n2 2 6 16\ndirect\n0.286071 0.297962 0.855782 Rb\n0.702038 0.713929 0.144216 Rb\n0.596503 0.834180 0.659533 Al\n0.165820 0.403497 0.340465 Al\n0.800305 0.178731 0.224552 Si\n0.196872 0.811883 0.780146 Si\n0.188117 0.803128 0.219853 Si\n0.400199 0.160070 0.341978 Si\n0.839929 0.599801 0.658020 Si\n0.821269 0.199695 0.775447 Si\n0.968451 0.705885 0.405529 O\n0.337795 0.713977 0.748267 O\n0.738212 0.360015 0.733351 O\n0.353089 0.339604 0.279243 O\n0.660396 0.646911 0.720756 O\n0.706808 0.957582 0.391401 O\n0.294115 0.031548 0.594470 O\n0.326459 0.019179 0.215768 O\n0.152168 0.847832 -0.000000 O\n0.842345 0.157654 -0.000000 O\n0.007576 0.333790 0.213792 O\n0.286023 0.662205 0.251732 O\n0.980820 0.673541 0.784231 O\n0.666210 -0.007576 0.786207 O\n0.042418 0.293191 0.608597 O\n0.639985 0.261788 0.266648 O\n",
"nsites": 26,
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"elements": [
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],
"chemical_system": "Al-O-Rb-Si",
"density": 2.8487460868274654,
"density_atomic": 0.06868538211504693,
"volume": 378.5376043544522,
"volume_molar": 8.767718216829616,
"formula_full": "Rb2 Al2 Si6 O16",
"formula_reduced": "RbAlSi3O8",
"formula_anonymous": "ABC3D8",
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"spacegroup": 5
},
{
"id": "jvasp-119380",
"created_at": "2022-09-04T14:38:50.975959Z",
"updated_at": "2022-09-04T14:38:50.975989Z",
"structure_string": "Li5 Co2 Ni5 O12\n1.0\n4.869269 0.011357 0.880826\n-2.435908 4.315724 -0.435852\n0.015425 0.048334 9.524204\nLi Co Ni O\n5 2 5 12\ndirect\n0.166483 0.838819 0.007174 Li\n0.669970 0.834999 0.493062 Li\n0.087072 0.173436 0.249823 Li\n0.339146 0.173848 0.493675 Li\n0.836472 0.172217 0.007331 Li\n0.250837 0.501597 0.750274 Co\n0.750915 0.497409 0.250258 Co\n0.914633 0.833637 0.749422 Ni\n0.420872 0.838002 0.250078 Ni\n0.580728 0.164115 0.749655 Ni\n0.001828 0.492738 0.495427 Ni\n0.488716 0.493346 0.005374 Ni\n0.706912 0.180179 0.366748 O\n0.043597 0.801981 0.367649 O\n0.285732 0.823694 0.638306 O\n0.129212 0.521627 0.130677 O\n0.764521 0.805794 0.133367 O\n0.532452 0.812038 0.864818 O\n0.393731 0.524785 0.367356 O\n0.618650 0.500970 0.628932 O\n0.477431 0.178249 0.136376 O\n0.870011 0.493142 0.864705 O\n0.224521 0.188783 0.866152 O\n0.964381 0.192233 0.633370 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Co-Li-Ni-O",
"density": 5.288143473084886,
"density_atomic": 0.119790799688013,
"volume": 200.34927609220716,
"volume_molar": 5.027214757464059,
"formula_full": "Li5 Co2 Ni5 O12",
"formula_reduced": "Li5Co2Ni5O12",
"formula_anonymous": "A2B5C5D12",
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"spacegroup": 5
},
{
"id": "jvasp-55252",
"created_at": "2022-09-04T14:38:36.658728Z",
"updated_at": "2022-09-04T14:38:36.658748Z",
"structure_string": "Na6 Ca4 Ta2 O12\n1.0\n5.689418 0.004779 -1.052084\n-2.242835 5.228689 -1.052084\n0.000919 0.001396 10.388096\nNa Ca Ta O\n6 4 2 12\ndirect\n0.787900 0.537899 0.075798 Na\n0.625001 0.375001 0.750001 Na\n0.537900 0.787899 0.575798 Na\n0.212102 0.462102 0.924203 Na\n0.462102 0.212102 0.424203 Na\n0.375001 0.625000 0.250001 Na\n0.705563 0.955563 0.911124 Ca\n0.044439 0.294439 0.588877 Ca\n0.294439 0.044439 0.088877 Ca\n0.955563 0.705562 0.411124 Ca\n0.875001 0.125000 0.250001 Ta\n0.125001 0.875001 0.750001 Ta\n0.088539 0.911463 0.250001 O\n0.838445 0.581085 0.602256 O\n0.418916 0.161557 0.897745 O\n0.581086 0.838444 0.102256 O\n0.736190 0.978830 0.397745 O\n0.161557 0.418916 0.397745 O\n0.021171 0.263812 0.102256 O\n0.338539 0.661463 0.750001 O\n0.911463 0.088539 0.750001 O\n0.661463 0.338538 0.250001 O\n0.263812 0.021171 0.602256 O\n0.978831 0.736189 0.897746 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.577023139166966,
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"volume": 309.1551753995496,
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"formula_full": "Na6 Ca4 Ta2 O12",
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"formula_anonymous": "AB2C3D6",
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"spacegroup": 70
},
{
"id": "jvasp-110958",
"created_at": "2022-09-04T14:38:37.149202Z",
"updated_at": "2022-09-04T14:38:37.149229Z",
"structure_string": "Y1 Bi1 O2 F2\n1.0\n3.900485 -0.000000 0.000000\n0.000000 3.900485 0.000000\n-0.000000 -0.000000 5.604238\nY Bi O F\n1 1 2 2\ndirect\n0.000000 0.000000 0.000000 Y\n0.499999 0.499999 0.500000 Bi\n-0.000000 0.499999 0.746109 O\n0.499999 0.000000 0.253892 O\n-0.000000 0.499999 0.216794 F\n0.499999 0.000000 0.783206 F\n",
"nsites": 6,
"nelements": 4,
"elements": [
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],
"chemical_system": "Bi-F-O-Y",
"density": 7.164793403977174,
"density_atomic": 0.07037160489328372,
"volume": 85.26166213061089,
"volume_molar": 8.55762884636834,
"formula_full": "Y1 Bi1 O2 F2",
"formula_reduced": "YBi(OF)2",
"formula_anonymous": "ABC2D2",
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"spacegroup": 115
},
{
"id": "jvasp-113216",
"created_at": "2022-09-04T14:38:44.440225Z",
"updated_at": "2022-09-04T14:38:44.440253Z",
"structure_string": "Li8 Co4 O4 F12\n1.0\n5.872694 0.000076 0.000034\n-0.000091 5.872694 -0.000005\n-0.000029 -0.000040 8.062580\nLi Co O F\n8 4 4 12\ndirect\n0.245670 0.260008 0.375138 Li\n0.260010 0.754330 0.125138 Li\n0.739991 0.245671 0.625136 Li\n0.754328 0.739992 0.875138 Li\n0.266432 0.508140 0.754659 Li\n0.491861 0.266431 0.004658 Li\n0.508138 0.733569 0.504659 Li\n0.733567 0.491862 0.254658 Li\n0.242918 0.996773 0.754110 Co\n0.757080 0.003227 0.254111 Co\n0.003227 0.242917 0.004112 Co\n0.996772 0.757082 0.504111 Co\n0.981588 0.203690 0.225176 O\n0.796312 0.981585 0.475179 O\n0.203686 0.018413 0.975176 O\n0.018413 0.796311 0.725177 O\n0.002217 0.285669 0.761236 F\n0.285672 0.997785 0.511236 F\n0.714329 0.002217 0.011237 F\n0.997783 0.714330 0.261237 F\n0.252650 0.493946 0.995953 F\n0.493947 0.747351 0.745952 F\n0.506053 0.252649 0.245952 F\n0.747349 0.506052 0.495952 F\n0.236685 0.528226 0.508729 F\n0.471777 0.236688 0.758729 F\n0.528223 0.763314 0.258730 F\n0.763316 0.471776 0.008729 F\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.48294835822641,
"density_atomic": 0.10069531151548604,
"volume": 278.0665711103525,
"volume_molar": 5.980557256703901,
"formula_full": "Li8 Co4 O4 F12",
"formula_reduced": "Li2CoOF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 76
},
{
"id": "jvasp-112852",
"created_at": "2022-09-04T14:38:44.443460Z",
"updated_at": "2022-09-04T14:38:44.443480Z",
"structure_string": "Li3 Mn2 Fe1 O6\n1.0\n6.223850 0.076882 1.576100\n5.542907 2.831677 1.576100\n0.049337 0.012195 5.766162\nLi Mn Fe O\n3 2 1 6\ndirect\n0.000000 0.000000 0.000000 Li\n0.664627 0.664629 0.665785 Li\n0.335372 0.335373 0.334214 Li\n0.665241 0.665242 0.169495 Mn\n0.334758 0.334760 0.830504 Mn\n-0.000001 0.000001 0.500000 Fe\n0.162400 0.162401 0.404256 O\n0.828310 0.828310 0.070884 O\n0.837599 0.837601 0.595743 O\n0.494545 0.494547 0.737131 O\n0.505454 0.505455 0.262868 O\n0.171689 0.171692 0.929115 O\n",
"nsites": 12,
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"elements": [
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],
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"volume": 98.93790243660725,
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"formula_full": "Li3 Mn2 Fe1 O6",
"formula_reduced": "Li3Mn2FeO6",
"formula_anonymous": "AB2C3D6",
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"spacegroup": 12
}
]
}