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{
"id": "jvasp-112291",
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"structure_string": "Pr4 Si2 C2 N4 O8\n1.0\n6.209773 0.047341 1.930967\n1.731380 6.490113 0.546917\n0.010911 -0.030583 6.789360\nPr Si C N O\n4 2 2 4 8\ndirect\n0.543767 0.680307 0.214091 Pr\n0.456233 0.319693 0.785910 Pr\n0.935950 0.762326 0.668562 Pr\n0.064050 0.237674 0.331439 Pr\n0.041598 0.704336 0.185808 Si\n0.958401 0.295664 0.814193 Si\n0.434973 0.820962 0.695789 C\n0.565026 0.179038 0.304212 C\n0.641822 0.297500 0.374122 N\n0.358177 0.702499 0.625879 N\n0.479188 0.068553 0.237116 N\n0.520812 0.931447 0.762885 N\n0.886245 0.131609 0.697158 O\n0.113755 0.868391 0.302843 O\n0.139926 0.387394 0.626908 O\n0.860074 0.612606 0.373093 O\n0.908707 0.777416 0.016078 O\n0.091293 0.222584 0.983923 O\n0.725314 0.483046 0.886429 O\n0.274686 0.516954 0.113571 O\n",
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{
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"structure_string": "Ba1 Nd1 Mn1 Co1 O5\n1.0\n3.900436 -0.000000 0.000000\n0.000000 3.900436 0.000000\n-0.000000 -0.000000 7.712247\nBa Nd Mn Co O\n1 1 1 1 5\ndirect\n0.000000 0.000000 0.986652 Ba\n0.000000 0.000000 0.505047 Nd\n0.500001 0.500001 0.263879 Mn\n0.500001 0.500001 0.706767 Co\n0.500001 0.000000 0.702807 O\n-0.000000 0.500001 0.702807 O\n0.500001 0.000000 0.303432 O\n-0.000000 0.500001 0.303432 O\n0.500001 0.500001 0.025178 O\n",
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"formula_full": "Ba1 Nd1 Mn1 Co1 O5",
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{
"id": "jvasp-119002",
"created_at": "2022-09-04T14:38:32.282099Z",
"updated_at": "2022-09-04T14:38:32.282119Z",
"structure_string": "Li4 Ti3 Mn3 Sn2 O16\n1.0\n6.022232 -0.027228 0.181367\n3.149006 5.133398 0.181367\n-0.075509 -0.042040 9.786537\nLi Ti Mn Sn O\n4 3 3 2 16\ndirect\n0.658696 0.658696 0.103179 Li\n0.995233 0.995232 0.010853 Li\n0.007399 0.007399 0.505781 Li\n0.334083 0.334083 0.599445 Li\n0.169214 0.169214 0.281156 Ti\n0.338511 0.832352 0.785275 Ti\n0.832352 0.338511 0.785275 Ti\n0.170020 0.660691 0.288319 Mn\n0.660691 0.170020 0.288319 Mn\n0.830687 0.830687 0.785701 Mn\n0.674037 0.674037 0.507511 Sn\n0.332864 0.332864 0.011017 Sn\n0.161196 0.161196 0.895927 O\n0.167636 0.679024 0.900911 O\n0.332160 0.332160 0.389600 O\n0.467883 0.023960 0.155497 O\n0.023960 0.467883 0.155497 O\n0.848827 0.848827 0.405648 O\n0.966934 0.505700 0.662062 O\n0.518610 0.518610 0.665007 O\n0.854330 0.333098 0.401357 O\n-0.001431 -0.001431 0.196450 O\n0.005591 0.005592 0.691222 O\n0.655587 0.655587 0.893962 O\n0.477051 0.477051 0.162868 O\n0.333099 0.854330 0.401357 O\n0.505700 0.966934 0.662062 O\n0.679023 0.167636 0.900911 O\n",
"nsites": 28,
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"elements": [
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"density": 4.539265094850843,
"density_atomic": 0.09226377403767662,
"volume": 303.4777223459988,
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"formula_full": "Li4 Ti3 Mn3 Sn2 O16",
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{
"id": "jvasp-28695",
"created_at": "2022-09-04T14:38:11.562779Z",
"updated_at": "2022-09-04T14:38:11.562810Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.312071 -0.000000 0.000000\n-1.656034 2.868301 -0.000026\n0.000000 -0.000349 34.660863\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333358 0.666716 0.717829 Te\n0.333336 0.666673 0.607446 Te\n0.333322 0.666642 0.099005 Mo\n0.666676 0.333352 0.662676 Mo\n0.333340 0.666679 0.461539 W\n0.666682 0.333363 0.279718 W\n0.666668 0.333334 0.412912 Se\n0.666638 0.333275 0.510178 Se\n0.333353 0.666707 0.324002 S\n0.666616 0.333229 0.054989 S\n0.666662 0.333322 0.143070 S\n0.333353 0.666706 0.235385 S\n",
"nsites": 12,
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"elements": [
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"volume": 329.2787725013576,
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"formula_full": "Te2 Mo2 W2 Se2 S4",
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{
"id": "jvasp-8203",
"created_at": "2022-09-04T14:38:10.328735Z",
"updated_at": "2022-09-04T14:38:10.328762Z",
"structure_string": "Sr2 Zn1 Cu2 S2 O2\n1.0\n3.933326 -0.000000 -0.867737\n-0.191433 3.928664 -0.867737\n-0.004211 -0.004420 9.329369\nSr Zn Cu S O\n2 1 2 2 2\ndirect\n0.592247 0.592245 0.184491 Sr\n0.407755 0.407754 0.815509 Sr\n0.000000 0.000000 0.000000 Zn\n0.750001 0.250000 0.500000 Cu\n0.250001 0.749999 0.500000 Cu\n0.827658 0.827656 0.655313 S\n0.172344 0.172343 0.344686 S\n0.500001 -0.000000 -0.000000 O\n0.000000 0.499999 -0.000000 O\n",
"nsites": 9,
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"elements": [
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],
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"density_atomic": 0.06244193055655265,
"volume": 144.1339164209352,
"volume_molar": 9.64438592196608,
"formula_full": "Sr2 Zn1 Cu2 S2 O2",
"formula_reduced": "Sr2ZnCu2(SO)2",
"formula_anonymous": "AB2C2D2E2",
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"spacegroup": 139
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{
"id": "jvasp-12550",
"created_at": "2022-09-04T14:38:11.287029Z",
"updated_at": "2022-09-04T14:38:11.287052Z",
"structure_string": "Na6 S2 Cl1 O8 F1\n1.0\n6.170011 -0.000000 3.562258\n2.056671 5.817142 3.562258\n0.000000 0.000000 7.124515\nNa S Cl O F\n6 2 1 8 1\ndirect\n0.222604 0.777396 0.222604 Na\n0.222604 0.777396 0.777397 Na\n0.777396 0.777396 0.222604 Na\n0.777396 0.222604 0.222604 Na\n0.777396 0.222604 0.777397 Na\n0.222604 0.222604 0.777397 Na\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.750001 S\n0.500000 0.500000 0.500001 Cl\n0.835224 0.835224 0.835225 O\n0.835224 0.835224 0.494329 O\n0.494328 0.835224 0.835225 O\n0.835224 0.494328 0.835225 O\n0.505672 0.164776 0.164776 O\n0.164776 0.505672 0.164777 O\n0.164776 0.164776 0.505672 O\n0.164776 0.164776 0.164776 O\n0.000000 0.000000 0.000000 F\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cl-F-Na-O-S",
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"density_atomic": 0.07039172309936803,
"volume": 255.7118821283919,
"volume_molar": 8.555183045453914,
"formula_full": "Na6 S2 Cl1 O8 F1",
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},
{
"id": "jvasp-9262",
"created_at": "2022-09-04T14:38:32.322548Z",
"updated_at": "2022-09-04T14:38:32.322569Z",
"structure_string": "Sr2 Y1 Tl1 Fe2 O7\n1.0\n3.825638 0.000000 -0.000000\n0.000000 3.825638 -0.000000\n0.000000 -0.000000 12.547794\nSr Y Tl Fe O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.198548 Sr\n0.500000 0.500000 0.801414 Sr\n0.500000 0.500000 0.500004 Y\n0.000000 0.000000 0.999982 Tl\n0.000000 0.000000 0.359161 Fe\n0.000000 0.000000 0.640845 Fe\n0.000000 0.500000 0.385770 O\n0.500000 0.000000 0.385770 O\n0.000000 0.500000 0.614258 O\n0.500000 0.000000 0.614258 O\n0.000000 0.000000 0.205476 O\n0.000000 0.000000 0.794533 O\n0.500000 0.500000 0.999983 O\n",
"nsites": 13,
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"elements": [
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],
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"density": 6.259144050368491,
"density_atomic": 0.07078939927243717,
"volume": 183.6433157169301,
"volume_molar": 8.50712228369595,
"formula_full": "Sr2 Y1 Tl1 Fe2 O7",
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{
"id": "jvasp-45957",
"created_at": "2022-09-04T14:38:00.995472Z",
"updated_at": "2022-09-04T14:38:00.995505Z",
"structure_string": "Na6 Mg2 P2 C2 O14\n1.0\n0.000000 5.164816 0.004037\n6.621446 0.000000 0.000000\n0.000000 -0.063529 -8.871049\nNa Mg P C O\n6 2 2 2 14\ndirect\n0.236835 0.750000 0.081743 Na\n0.749290 0.994976 0.264706 Na\n0.749290 0.505025 0.264706 Na\n0.250710 0.494976 0.735294 Na\n0.250710 0.005025 0.735294 Na\n0.763166 0.250000 0.918257 Na\n0.216491 0.250000 0.353806 Mg\n0.783510 0.750000 0.646194 Mg\n0.707287 0.250000 0.584843 P\n0.292713 0.750000 0.415156 P\n0.269685 0.250000 0.063783 C\n0.730316 0.750000 0.936217 C\n0.526965 0.750000 0.848697 O\n0.778813 0.061769 0.681008 O\n0.778813 0.438231 0.681008 O\n0.409791 0.250000 0.553281 O\n0.149790 0.750000 0.567331 O\n0.850211 0.250000 0.432669 O\n0.707263 0.750000 0.081273 O\n0.221188 0.561769 0.318992 O\n0.221188 0.938232 0.318992 O\n0.473036 0.250000 0.151303 O\n0.042496 0.250000 0.125799 O\n0.957505 0.750000 0.874201 O\n0.590210 0.750000 0.446718 O\n0.292738 0.250000 0.918727 O\n",
"nsites": 26,
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{
"id": "jvasp-25774",
"created_at": "2022-09-04T14:38:00.533580Z",
"updated_at": "2022-09-04T14:38:00.533607Z",
"structure_string": "Li8 Ga6 Si6 Br2 O24\n1.0\n8.595617 0.000000 0.000000\n-0.000000 8.595617 -0.000000\n-0.000000 0.000000 8.595617\nLi Ga Si Br O\n8 6 6 2 24\ndirect\n0.323225 0.323225 0.676775 Li\n0.176775 0.823226 0.823226 Li\n0.323225 0.676775 0.323225 Li\n0.823226 0.176775 0.823226 Li\n0.176775 0.176775 0.176775 Li\n0.676775 0.676775 0.676775 Li\n0.676775 0.323225 0.323225 Li\n0.823226 0.823226 0.176775 Li\n0.750000 0.500000 0.000000 Ga\n0.000000 0.250000 0.500000 Ga\n0.500000 0.000000 0.250000 Ga\n0.000000 0.750000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.750000 0.000000 0.500000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.750000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.000000 0.000000 Br\n0.500000 0.500000 0.500000 Br\n0.645955 0.900474 0.626538 O\n0.626538 0.354045 0.099526 O\n0.873462 0.400474 0.854046 O\n0.099526 0.626538 0.354045 O\n0.354045 0.099526 0.626538 O\n0.126538 0.400474 0.145955 O\n0.626538 0.645955 0.900474 O\n0.126538 0.599526 0.854046 O\n0.373462 0.645955 0.099526 O\n0.145955 0.873462 0.599526 O\n0.873462 0.599526 0.145955 O\n0.900474 0.626538 0.645955 O\n0.145955 0.126538 0.400474 O\n0.599526 0.854046 0.126538 O\n0.354045 0.900474 0.373462 O\n0.373462 0.354045 0.900474 O\n0.645955 0.099526 0.373462 O\n0.400474 0.145955 0.126538 O\n0.854046 0.873462 0.400474 O\n0.099526 0.373462 0.645955 O\n0.400474 0.854046 0.873462 O\n0.900474 0.373462 0.354045 O\n0.599526 0.145955 0.873462 O\n0.854046 0.126538 0.599526 O\n",
"nsites": 46,
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"elements": [
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],
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"density": 3.10145737564031,
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"volume": 635.083995511576,
"volume_molar": 8.314272207378085,
"formula_full": "Li8 Ga6 Si6 Br2 O24",
"formula_reduced": "Li4Ga3Si3BrO12",
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{
"id": "jvasp-45075",
"created_at": "2022-09-04T14:38:02.167326Z",
"updated_at": "2022-09-04T14:38:02.167341Z",
"structure_string": "Li6 Be2 P2 C2 O14\n1.0\n0.000000 4.703187 0.007407\n6.855676 0.000000 0.000000\n0.000000 -0.030831 -8.064378\nLi Be P C O\n6 2 2 2 14\ndirect\n0.057482 0.527023 0.038490 Li\n0.396319 0.238601 0.808006 Li\n0.441648 0.401721 0.443123 Li\n0.558353 0.901722 0.556877 Li\n0.603682 0.738601 0.191994 Li\n0.942519 0.027022 0.961509 Li\n0.046868 0.689302 0.712505 Be\n0.953133 0.189302 0.287495 Be\n0.049664 0.768670 0.360011 P\n0.950336 0.268670 0.639989 P\n0.543616 0.713980 0.870169 C\n0.456385 0.213979 0.129831 C\n0.937279 0.600898 0.253639 O\n0.931831 0.954602 0.270127 O\n0.609053 0.261817 0.257271 O\n0.374589 0.766007 0.376240 O\n0.922770 0.766497 0.538770 O\n0.077231 0.266497 0.461230 O\n0.430072 0.638413 0.998653 O\n0.390948 0.761817 0.742729 O\n0.068170 0.454602 0.729873 O\n0.062722 0.100898 0.746361 O\n0.820475 0.747076 0.870925 O\n0.179526 0.247075 0.129075 O\n0.625412 0.266007 0.623760 O\n0.569928 0.138413 0.001347 O\n",
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"formula_full": "Li6 Be2 P2 C2 O14",
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"formula_anonymous": "ABCD3E7",
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{
"id": "jvasp-30112",
"created_at": "2022-09-04T14:37:59.347236Z",
"updated_at": "2022-09-04T14:37:59.347262Z",
"structure_string": "Zr2 Cd4 H24 O12 F16\n1.0\n5.788147 -0.030025 4.141174\n-6.958974 11.742629 0.000000\n-5.788147 0.030025 4.141174\nZr Cd H O F\n2 4 24 12 16\ndirect\n0.515970 0.750000 0.515970 Zr\n0.484029 0.250000 0.484029 Zr\n0.084104 0.786848 0.657843 Cd\n0.657843 0.713153 0.084104 Cd\n0.915895 0.213152 0.342156 Cd\n0.342156 0.286848 0.915895 Cd\n0.964428 0.112195 0.030156 H\n0.030156 0.387805 0.964428 H\n0.309782 0.950880 0.356826 H\n0.356827 0.549120 0.309781 H\n0.180430 0.019403 0.376025 H\n0.643173 0.450880 0.690217 H\n0.969844 0.612195 0.035571 H\n0.376025 0.480597 0.180430 H\n0.623974 0.519404 0.819568 H\n0.690218 0.049120 0.643172 H\n0.035571 0.887805 0.969843 H\n0.819569 0.980597 0.623974 H\n-0.000220 0.098655 0.833833 H\n0.002432 0.641477 0.333716 H\n0.333716 0.858523 0.002432 H\n0.833833 0.401345 -0.000220 H\n0.666283 0.141477 0.997567 H\n0.799465 0.527618 0.338427 H\n0.997567 0.358523 0.666283 H\n0.200534 0.472382 0.661572 H\n0.661572 0.027618 0.200534 H\n0.000220 0.901345 0.166166 H\n0.166167 0.598655 0.000219 H\n0.338428 0.972382 0.799465 H\n0.626574 0.444808 0.829508 O\n0.829508 0.055192 0.626573 O\n0.373426 0.555192 0.170491 O\n0.170492 0.944808 0.373425 O\n0.958054 0.375036 0.076192 O\n0.076192 0.124965 0.958054 O\n0.041945 0.624965 0.923807 O\n0.756826 0.101251 0.119023 O\n0.119023 0.398749 0.756826 O\n0.243173 0.898749 0.880976 O\n0.880976 0.601251 0.243173 O\n0.923807 0.875036 0.041945 O\n0.506428 0.919823 0.353391 F\n0.353392 0.580177 0.506427 F\n0.541970 0.223083 0.811755 F\n0.811755 0.276917 0.541970 F\n0.458029 0.776917 0.188244 F\n0.188245 0.723083 0.458029 F\n0.543306 0.212112 0.248106 F\n0.751893 0.712112 0.456693 F\n0.456694 0.787888 0.751893 F\n0.384846 0.359872 0.183295 F\n0.183295 0.140128 0.384846 F\n0.615153 0.640128 0.816704 F\n0.816704 0.859872 0.615153 F\n0.646608 0.419823 0.493572 F\n0.248106 0.287888 0.543306 F\n0.493572 0.080177 0.646607 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Zr",
"Cd",
"H",
"O",
"F"
],
"chemical_system": "Cd-F-H-O-Zr",
"density": 3.4093729731275126,
"density_atomic": 0.10334911559908412,
"volume": 561.2046089005332,
"volume_molar": 5.8269881895857925,
"formula_full": "Zr2 Cd4 H24 O12 F16",
"formula_reduced": "ZrCd2H12(O3F4)2",
"formula_anonymous": "AB2C6D8E12",
"energy_above_hull": 1.9167416296551725,
"spacegroup": 15
},
{
"id": "jvasp-28944",
"created_at": "2022-09-04T14:37:46.170328Z",
"updated_at": "2022-09-04T14:37:46.170351Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.357984 0.000000 -0.000000\n-1.678992 2.908080 -0.000066\n-0.000000 -0.000869 37.689336\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666711 0.707668 Te\n0.333353 0.666706 0.607004 Te\n0.333321 0.666643 0.093955 Mo\n0.666695 0.333391 0.657594 Mo\n0.333313 0.666626 0.469593 W\n0.666678 0.333357 0.281796 W\n0.333360 0.666720 0.326331 Se\n0.666642 0.333283 0.050039 Se\n0.666643 0.333286 0.138139 Se\n0.333355 0.666711 0.237315 Se\n0.666643 0.333285 0.429111 S\n0.666638 0.333277 0.510201 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.390330677769094,
"density_atomic": 0.03260451827176647,
"volume": 368.04714917046545,
"volume_molar": 18.4702644885105,
"formula_full": "Te2 Mo2 W2 Se4 S2",
"formula_reduced": "TeMoWSe2S",
"formula_anonymous": "ABCDE2",
"energy_above_hull": 3.5284267333333337,
"spacegroup": 156
}
]
}