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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=210",
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"results": [
{
"id": "jvasp-103958",
"created_at": "2022-09-04T14:36:57.419594Z",
"updated_at": "2022-09-04T14:36:57.419615Z",
"structure_string": "Cd1 H2 C3 O4\n1.0\n3.904088 0.010033 1.675721\n1.929812 4.583083 0.860352\n-0.054904 -0.108725 5.515136\nCd H C O\n1 2 3 4\ndirect\n0.893786 0.515992 0.501287 Cd\n0.584661 0.147015 0.880687 H\n0.594751 0.885201 0.121689 H\n0.122767 0.811694 0.819012 C\n0.736222 0.220235 0.183613 C\n0.749437 0.016038 0.001247 C\n0.967187 0.125873 0.302834 O\n0.481159 0.478480 0.222062 O\n0.164230 0.553442 0.780688 O\n0.378711 0.905980 0.699772 O\n",
"nsites": 10,
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"volume": 99.0090027933703,
"volume_molar": 5.962461513289092,
"formula_full": "Cd1 H2 C3 O4",
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"formula_anonymous": "AB2C3D4",
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"spacegroup": 5
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{
"id": "jvasp-101930",
"created_at": "2022-09-04T14:36:57.629163Z",
"updated_at": "2022-09-04T14:36:57.629187Z",
"structure_string": "Mg2 H4 C6 O8\n1.0\n4.440735 -0.037821 1.678400\n1.331792 6.028754 1.676769\n-0.001991 0.000378 6.706179\nMg H C O\n2 4 6 8\ndirect\n0.976410 0.808150 0.434352 Mg\n0.976410 0.808150 0.934351 Mg\n0.265609 0.346202 0.471121 H\n0.265606 0.346203 0.971120 H\n0.687114 0.270063 0.384757 H\n0.687111 0.270063 0.884759 H\n0.476364 0.308134 0.838107 C\n0.476366 0.308133 0.338106 C\n0.454382 0.098589 0.781192 C\n0.498356 0.517685 0.665418 C\n0.498356 0.517684 0.165418 C\n0.454382 0.098589 0.281192 C\n0.245674 0.658281 0.156376 O\n0.760156 0.549499 0.049500 O\n0.760157 0.549499 0.549502 O\n0.192584 0.066816 0.312026 O\n0.192583 0.066817 0.812026 O\n0.707045 0.957955 0.216154 O\n0.707045 0.957957 0.716154 O\n0.245675 0.658281 0.656375 O\n",
"nsites": 20,
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"elements": [
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"O"
],
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"density": 2.332589185829744,
"density_atomic": 0.11117622425773527,
"volume": 179.89457848141004,
"volume_molar": 5.4167523678795915,
"formula_full": "Mg2 H4 C6 O8",
"formula_reduced": "MgH2C3O4",
"formula_anonymous": "AB2C3D4",
"energy_above_hull": 3.714112305,
"spacegroup": 5
},
{
"id": "jvasp-52863",
"created_at": "2022-09-04T14:36:59.815030Z",
"updated_at": "2022-09-04T14:36:59.815042Z",
"structure_string": "Rb1 Be2 F5\n1.0\n4.465517 -0.012669 0.050294\n-2.219766 4.151221 -0.147191\n-0.070789 -0.397011 6.108462\nRb Be F\n1 2 5\ndirect\n0.040334 0.015869 0.989132 Rb\n0.280538 0.684382 0.399830 Be\n0.612056 0.347345 0.578409 Be\n0.398704 0.691186 0.168706 F\n0.896392 0.409281 0.406382 F\n0.287415 0.015860 0.489128 F\n0.503007 0.622434 0.571860 F\n0.723551 0.340641 0.809550 F\n",
"nsites": 8,
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"elements": [
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"F"
],
"chemical_system": "Be-F-Rb",
"density": 2.9203264132518116,
"density_atomic": 0.07088370159002455,
"volume": 112.86092318189317,
"volume_molar": 8.495804571311346,
"formula_full": "Rb1 Be2 F5",
"formula_reduced": "RbBe2F5",
"formula_anonymous": "AB2C5",
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"spacegroup": 5
},
{
"id": "jvasp-101836",
"created_at": "2022-09-04T14:36:59.940379Z",
"updated_at": "2022-09-04T14:36:59.940399Z",
"structure_string": "H16 C30 S4 O2\n1.0\n3.814037 0.031908 -0.059447\n-0.009299 10.319767 4.876155\n-0.254566 -0.012311 13.382197\nH C S O\n16 30 4 2\ndirect\n0.508198 0.714557 0.450652 H\n0.817773 0.624184 0.631416 H\n0.016496 0.837063 0.449949 H\n0.511709 0.336629 0.450744 H\n0.309841 0.745989 0.632034 H\n0.805044 0.245627 0.632829 H\n0.684139 0.907184 0.308111 H\n0.183027 0.407130 0.308254 H\n0.313440 0.123833 0.632108 H\n0.442843 0.123989 0.962933 H\n0.378879 0.045567 0.119802 H\n0.878114 0.545571 0.119873 H\n0.638515 0.673997 0.774506 H\n0.137383 0.173905 0.774651 H\n0.003855 0.214217 0.451344 H\n0.943610 0.624065 0.962863 H\n0.410972 0.333187 0.041365 C\n0.574618 0.400463 0.490126 C\n0.077269 0.900693 0.489694 C\n0.744299 0.349002 0.593080 C\n0.246954 0.849205 0.592648 C\n0.484792 0.533400 0.435184 C\n0.575867 0.611535 0.489617 C\n0.836575 0.427209 0.647621 C\n0.336824 0.927206 0.647582 C\n0.073702 0.111376 0.489963 C\n0.747916 0.559959 0.592801 C\n0.245754 0.059773 0.593147 C\n0.910965 0.833160 0.041366 C\n0.985038 0.033443 0.435145 C\n0.531684 0.219759 0.140041 C\n0.790161 0.818407 0.942697 C\n0.516092 0.869623 0.755607 C\n0.309908 0.215670 0.913418 C\n0.810424 0.715703 0.913358 C\n0.169638 0.512116 0.273464 C\n0.670361 0.012161 0.273370 C\n0.031677 0.719732 0.140041 C\n0.652002 0.744202 0.809289 C\n0.151270 0.244152 0.809384 C\n0.511825 0.087723 0.169323 C\n0.290164 0.318436 0.942695 C\n0.305580 0.583845 0.327151 C\n0.805841 0.083894 0.327113 C\n0.015828 0.369634 0.755645 C\n0.011309 0.587694 0.169383 C\n0.087416 0.452944 0.836590 S\n0.587100 0.952872 0.836632 S\n0.234724 0.748117 0.246114 S\n0.734418 0.248149 0.246154 S\n0.911029 0.943337 0.041364 O\n0.411036 0.443365 0.041363 O\n",
"nsites": 52,
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"elements": [
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],
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"density_atomic": 0.09871667220642619,
"volume": 526.7600582327465,
"volume_molar": 6.100429264275762,
"formula_full": "H16 C30 S4 O2",
"formula_reduced": "H8C15S2O",
"formula_anonymous": "AB2C8D15",
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"spacegroup": 5
},
{
"id": "jvasp-48639",
"created_at": "2022-09-04T14:37:00.986538Z",
"updated_at": "2022-09-04T14:37:00.986566Z",
"structure_string": "Mn8 O8 F8\n1.0\n4.584220 -0.001928 0.013456\n-0.001928 4.584220 0.013456\n0.036318 0.036318 12.408417\nMn O F\n8 8 8\ndirect\n0.979346 0.961029 0.000074 Mn\n0.038971 0.020654 0.249927 Mn\n0.981798 0.951221 0.500526 Mn\n0.048780 0.018202 0.749475 Mn\n0.475480 0.524520 0.625000 Mn\n0.539559 0.460441 0.125000 Mn\n0.477124 0.519699 0.375589 Mn\n0.480302 0.522877 0.874411 Mn\n0.831061 0.168939 0.125000 O\n0.666895 0.688123 0.502218 O\n0.688912 0.666773 -0.000951 O\n0.311877 0.333105 0.747783 O\n0.333227 0.311088 0.250951 O\n0.187961 0.813960 0.875478 O\n0.184207 0.815793 0.625000 O\n0.186040 0.812040 0.374523 O\n0.234561 0.765439 0.125000 F\n0.287211 0.265521 0.997493 F\n0.257184 0.282958 0.498516 F\n0.734480 0.712789 0.252508 F\n0.717043 0.742816 0.751485 F\n0.777271 0.203382 0.384531 F\n0.784094 0.215906 0.625000 F\n0.796618 0.222730 0.865470 F\n",
"nsites": 24,
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"elements": [
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"O",
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],
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"density": 4.581758333987951,
"density_atomic": 0.09203891721937552,
"volume": 260.7592605940355,
"volume_molar": 6.543037382378346,
"formula_full": "Mn8 O8 F8",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
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"spacegroup": 5
},
{
"id": "jvasp-104989",
"created_at": "2022-09-04T14:37:01.405341Z",
"updated_at": "2022-09-04T14:37:01.405368Z",
"structure_string": "Mo1 P2 O7\n1.0\n5.138832 0.027023 0.698388\n-1.040180 5.032529 0.698388\n0.004847 0.005983 4.655296\nMo P O\n1 2 7\ndirect\n0.112968 0.887032 0.000001 Mo\n0.663374 0.733684 0.586761 P\n0.266315 0.336625 0.413241 P\n0.549550 0.450449 0.500001 O\n0.433238 0.844915 0.724917 O\n0.802245 0.915892 0.299928 O\n0.850877 0.668796 0.801993 O\n0.084107 0.197755 0.700074 O\n0.155085 0.566762 0.275085 O\n0.331203 0.149122 0.198010 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.08300119269879648,
"volume": 120.4801964266834,
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"formula_full": "Mo1 P2 O7",
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"formula_anonymous": "AB2C7",
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"spacegroup": 5
},
{
"id": "jvasp-10908",
"created_at": "2022-09-04T14:37:02.709612Z",
"updated_at": "2022-09-04T14:37:02.709628Z",
"structure_string": "Ca1 Ti2 F10\n1.0\n5.165160 -0.025726 1.970249\n1.079438 5.051174 1.970249\n0.050313 0.040489 7.766899\nCa Ti F\n1 2 10\ndirect\n0.456690 0.543309 0.750000 Ca\n0.982678 0.985466 0.011650 Ti\n0.014532 0.017323 0.488351 Ti\n0.171445 0.269058 0.885532 F\n0.730942 0.828554 0.614469 F\n0.798002 0.726158 0.136725 F\n0.273840 0.201998 0.363275 F\n0.066511 0.933489 0.750000 F\n0.949975 0.050025 0.250000 F\n0.255901 0.695425 0.498439 F\n0.304575 0.744098 0.001561 F\n0.767572 0.313435 0.546774 F\n0.686564 0.232427 0.953226 F\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "Ca-F-Ti",
"density": 2.6778608098820107,
"density_atomic": 0.06434820900421842,
"volume": 202.02582482362126,
"volume_molar": 9.358676571099611,
"formula_full": "Ca1 Ti2 F10",
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"formula_anonymous": "AB2C10",
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"spacegroup": 5
},
{
"id": "jvasp-48361",
"created_at": "2022-09-04T14:37:03.039958Z",
"updated_at": "2022-09-04T14:37:03.039982Z",
"structure_string": "Co6 O4 F8\n1.0\n-4.842721 4.842721 2.937760\n-0.214460 4.617257 -2.924129\n-4.617257 0.214460 -2.924129\nCo O F\n6 4 8\ndirect\n0.841167 0.649193 0.669827 Co\n0.335074 0.692761 0.645687 Co\n0.664927 0.354314 0.307239 Co\n0.158833 0.330173 0.350808 Co\n0.500000 0.988599 0.011402 Co\n0.000000 0.990024 0.009977 Co\n0.000000 0.687263 0.312738 O\n0.000000 0.292839 0.707162 O\n0.332809 0.980055 0.357507 O\n0.667191 0.642493 0.019946 O\n0.034116 0.765966 0.771688 F\n0.331262 0.374114 0.967858 F\n0.668739 0.032142 0.625887 F\n0.633493 0.563402 0.568126 F\n0.311578 0.904642 0.908163 F\n0.965884 0.228313 0.234034 F\n0.366508 0.431875 0.436598 F\n0.688422 0.091838 0.095358 F\n",
"nsites": 18,
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"elements": [
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],
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"density_atomic": 0.09615954445310729,
"volume": 187.188906752546,
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"formula_full": "Co6 O4 F8",
"formula_reduced": "Co3(OF2)2",
"formula_anonymous": "A2B3C4",
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},
{
"id": "jvasp-103902",
"created_at": "2022-09-04T14:37:03.409377Z",
"updated_at": "2022-09-04T14:37:03.409407Z",
"structure_string": "Zn1 H2 C3 O4\n1.0\n3.954138 0.000150 1.386610\n1.890044 4.363592 0.941447\n0.160119 -0.062938 5.874348\nZn H C O\n1 2 3 4\ndirect\n0.475798 0.072345 0.397024 Zn\n0.759124 0.368361 0.937330 H\n0.595432 0.776372 0.856650 H\n0.453138 0.511552 0.681314 C\n0.531604 0.572364 0.896987 C\n0.176656 0.633153 0.112673 C\n0.323162 0.729255 0.536309 O\n0.507167 0.235073 0.666190 O\n0.119425 0.415420 0.257648 O\n0.939062 0.909632 0.127825 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.09954574379759672,
"volume": 100.45632910566916,
"volume_molar": 6.049621541072246,
"formula_full": "Zn1 H2 C3 O4",
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"formula_anonymous": "AB2C3D4",
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},
{
"id": "jvasp-7778",
"created_at": "2022-09-04T14:37:03.601312Z",
"updated_at": "2022-09-04T14:37:03.601338Z",
"structure_string": "Na4 C1 O4\n1.0\n5.090657 -0.099811 -1.782496\n-0.804657 4.520996 -2.551188\n-0.332825 -0.145540 5.255412\nNa C O\n4 1 4\ndirect\n0.466102 0.747950 0.682233 Na\n0.533897 0.065715 0.317765 Na\n0.881988 0.490064 0.263751 Na\n0.118012 0.226312 0.736247 Na\n-0.000000 0.774203 -0.000000 C\n0.110331 0.842132 0.831142 O\n0.889668 0.010988 0.168857 O\n0.215452 0.726258 0.227414 O\n0.784548 0.498843 0.772584 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.4114238973526985,
"density_atomic": 0.07781118545940291,
"volume": 115.66460460489509,
"volume_molar": 7.739428109782471,
"formula_full": "Na4 C1 O4",
"formula_reduced": "Na4CO4",
"formula_anonymous": "AB4C4",
"energy_above_hull": 1.514562222222222,
"spacegroup": 5
},
{
"id": "jvasp-47526",
"created_at": "2022-09-04T14:37:03.721229Z",
"updated_at": "2022-09-04T14:37:03.721248Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.938260 -0.007685 0.001638\n-2.462153 4.899450 -0.024315\n-0.004103 -1.684531 6.371581\nLi Mn P O\n2 2 2 8\ndirect\n0.062594 0.001213 0.498648 Li\n0.031627 0.001347 -0.001438 Li\n0.355588 0.710903 0.273477 Mn\n0.646082 0.291888 0.723436 Mn\n0.316984 0.650596 0.769878 P\n0.667697 0.352154 0.227031 P\n0.748688 0.668983 0.327089 O\n0.305344 0.835275 0.623329 O\n0.211494 0.732745 0.983474 O\n0.647053 0.690539 0.792443 O\n0.957834 0.312253 0.204434 O\n0.480061 0.270024 0.013444 O\n0.471361 0.167471 0.373593 O\n0.081104 0.333769 0.669817 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P",
"density": 3.386003526491867,
"density_atomic": 0.09100195003131852,
"volume": 153.84285716055393,
"volume_molar": 6.617595291010212,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5517166773399014,
"spacegroup": 5
},
{
"id": "jvasp-58507",
"created_at": "2022-09-04T14:37:04.629088Z",
"updated_at": "2022-09-04T14:37:04.629114Z",
"structure_string": "Ca4 Cu2 Ir2 O12\n1.0\n6.440294 -0.035624 -0.140366\n-0.143764 6.412876 -0.161935\n-0.035744 0.021590 6.416395\nCa Cu Ir O\n4 2 2 12\ndirect\n0.750000 0.602044 0.397956 Ca\n0.250000 0.397597 0.602402 Ca\n0.627676 0.737254 0.890096 Ca\n0.872324 0.109903 0.262745 Ca\n0.250001 0.852315 0.147685 Cu\n0.750000 0.184783 0.815216 Cu\n0.014505 0.497843 0.001660 Ir\n0.485495 -0.001660 0.502156 Ir\n0.054714 0.428498 0.293439 O\n0.445287 0.706561 0.571501 O\n0.720000 0.391428 0.034605 O\n0.780000 0.965395 0.608571 O\n0.292882 0.612690 0.966590 O\n0.951810 0.790594 0.110097 O\n0.040133 0.210577 0.899457 O\n0.459868 0.100543 0.789422 O\n0.573516 0.279569 0.438902 O\n0.548191 0.889903 0.209405 O\n0.207119 0.033409 0.387310 O\n0.926485 0.561098 0.720430 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.413740903413743,
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"volume": 264.9600001041472,
"volume_molar": 7.9781320819839445,
"formula_full": "Ca4 Cu2 Ir2 O12",
"formula_reduced": "Ca2CuIrO6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.962949339,
"spacegroup": 5
}
]
}