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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=volume&page=4153",
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"results": [
{
"id": "jvasp-22207",
"created_at": "2022-09-04T14:37:34.102952Z",
"updated_at": "2022-09-04T14:37:34.102973Z",
"structure_string": "Mn12 Mo12 C4\n1.0\n6.796404 0.000000 3.923906\n2.265468 6.407711 3.923906\n-0.000000 -0.000000 7.847811\nMn Mo C\n12 12 4\ndirect\n0.500000 0.500000 0.000001 Mn\n0.296877 0.609369 0.296878 Mn\n0.500000 0.500000 0.500001 Mn\n0.000000 0.500000 0.500000 Mn\n0.296877 0.296877 0.296877 Mn\n0.703123 0.703123 0.390632 Mn\n0.390631 0.703123 0.703123 Mn\n0.703123 0.390631 0.703124 Mn\n0.609368 0.296877 0.296878 Mn\n0.296877 0.296877 0.609369 Mn\n0.500000 0.000000 0.500000 Mn\n0.703123 0.703123 0.703124 Mn\n0.677204 0.677204 0.072797 Mo\n0.072796 0.677204 0.677205 Mo\n0.322796 0.927204 0.927205 Mo\n0.927204 0.322796 0.322797 Mo\n0.927204 0.927204 0.322797 Mo\n0.677204 0.072796 0.677205 Mo\n0.072796 0.072796 0.677204 Mo\n0.322796 0.322796 0.927205 Mo\n0.322796 0.927204 0.322796 Mo\n0.927204 0.322796 0.927205 Mo\n0.677204 0.072796 0.072796 Mo\n0.072796 0.677204 0.072796 Mo\n0.000000 0.000000 0.000000 C\n0.500000 -0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n0.000000 0.500000 0.000000 C\n",
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"volume": 341.76740284870806,
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"formula_full": "Mn12 Mo12 C4",
"formula_reduced": "Mn3Mo3C",
"formula_anonymous": "AB3C3",
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"spacegroup": 227
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{
"id": "jvasp-48174",
"created_at": "2022-09-04T14:36:18.277631Z",
"updated_at": "2022-09-04T14:36:18.277655Z",
"structure_string": "Li4 Mn8 O4 F12\n1.0\n-3.052573 6.360333 4.401614\n3.052573 -6.360333 4.401614\n6.104457 -0.000352 0.000000\nLi Mn O F\n4 8 4 12\ndirect\n0.755417 0.532716 0.111345 Li\n0.032716 0.255418 0.388655 Li\n0.984599 0.744757 0.619928 Li\n0.244757 0.484599 0.880073 Li\n0.983776 0.985424 0.999187 Mn\n0.380663 0.116717 0.389189 Mn\n0.616717 0.880663 0.110811 Mn\n0.216269 0.716269 0.250000 Mn\n0.485425 0.483776 0.500814 Mn\n0.786559 0.286559 0.750001 Mn\n0.380674 0.116706 0.874771 Mn\n0.616706 0.880673 0.625230 Mn\n0.460201 0.960201 0.250000 O\n0.545047 0.045047 0.750001 O\n0.281703 0.239193 0.521249 O\n0.739193 0.781703 0.978752 O\n0.889035 0.135809 0.124154 F\n0.988971 0.488971 0.250000 F\n0.635809 0.389035 0.375846 F\n0.367056 0.615476 0.130241 F\n0.889006 0.135837 0.629051 F\n0.728285 0.741604 0.493356 F\n0.115476 0.867055 0.369759 F\n0.367076 0.615427 0.621354 F\n0.635837 0.389006 0.870950 F\n0.015983 0.515983 0.750000 F\n0.241604 0.228286 0.006644 F\n0.115428 0.867075 0.878647 F\n",
"nsites": 28,
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"elements": [
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"Mn",
"O",
"F"
],
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"density_atomic": 0.08192212469524156,
"volume": 341.7880103105575,
"volume_molar": 7.351055386323246,
"formula_full": "Li4 Mn8 O4 F12",
"formula_reduced": "LiMn2OF3",
"formula_anonymous": "ABC2D3",
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"spacegroup": 44
},
{
"id": "jvasp-112081",
"created_at": "2022-09-04T14:38:43.911680Z",
"updated_at": "2022-09-04T14:38:43.911717Z",
"structure_string": "Ti1 H22 C12 O4\n1.0\n4.918283 -0.125004 0.828402\n-0.471792 6.851110 1.955817\n-0.078281 0.012055 10.151205\nTi H C O\n1 22 12 4\ndirect\n0.587903 0.299680 0.119022 Ti\n0.047185 0.794705 0.508540 H\n0.268889 0.188402 0.373527 H\n0.398257 0.979666 0.323398 H\n0.278394 0.544909 0.977175 H\n0.413979 0.390483 0.874290 H\n0.912460 0.607741 0.662953 H\n0.127706 0.098896 0.247647 H\n0.632938 0.460431 0.515607 H\n-0.010741 0.443734 0.483260 H\n0.062711 0.706421 0.270570 H\n0.630083 0.589116 0.890443 H\n0.632188 0.165855 0.749030 H\n0.730050 0.786475 0.306624 H\n0.104041 0.109946 0.736358 H\n0.044317 0.860452 0.746181 H\n0.817527 0.775770 0.987769 H\n0.141388 0.908486 0.972142 H\n0.514656 0.813378 0.488381 H\n0.484922 0.089360 0.560914 H\n0.839878 0.088202 0.516984 H\n0.521164 0.915457 0.814392 H\n0.464385 0.712452 0.669167 H\n0.937776 0.917860 0.943784 C\n0.680545 0.020193 0.739620 C\n0.957930 -0.020586 0.783506 C\n0.613554 0.801616 0.579230 C\n0.659089 0.009800 0.592644 C\n0.848078 0.658603 0.318389 C\n0.795223 0.061020 0.006241 C\n0.867989 0.690270 0.561026 C\n0.737136 0.529613 0.242613 C\n0.313796 0.120642 0.288634 C\n0.460070 0.476787 0.943694 C\n0.831962 0.547647 0.474603 C\n0.879488 0.395280 0.210985 O\n0.928701 0.215293 0.015259 O\n0.538260 0.041377 0.052043 O\n0.502218 0.540394 0.207204 O\n",
"nsites": 39,
"nelements": 4,
"elements": [
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"H",
"C",
"O"
],
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"density_atomic": 0.11410314635441576,
"volume": 341.7960086644947,
"volume_molar": 5.2778042958558125,
"formula_full": "Ti1 H22 C12 O4",
"formula_reduced": "TiH22(C3O)4",
"formula_anonymous": "AB4C12D22",
"energy_above_hull": 4.727621085470086,
"spacegroup": 1
},
{
"id": "jvasp-102091",
"created_at": "2022-09-04T14:36:33.107802Z",
"updated_at": "2022-09-04T14:36:33.107815Z",
"structure_string": "Rb2 In1 Sb1 Cl6\n1.0\n6.796624 -0.000000 3.924033\n2.265542 6.407919 3.924033\n-0.000000 -0.000000 7.848065\nRb In Sb Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.760300 0.239700 0.239700 Cl\n0.239700 0.239700 0.760301 Cl\n0.239699 0.760300 0.760300 Cl\n0.239699 0.760300 0.239700 Cl\n0.760300 0.239700 0.760301 Cl\n0.760299 0.760300 0.239700 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"In",
"Sb",
"Cl"
],
"chemical_system": "Cl-In-Rb-Sb",
"density": 3.0132151146436095,
"density_atomic": 0.029256822075518604,
"volume": 341.800622575743,
"volume_molar": 20.58371461006758,
"formula_full": "Rb2 In1 Sb1 Cl6",
"formula_reduced": "Rb2InSbCl6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-101809",
"created_at": "2022-09-04T14:36:47.796581Z",
"updated_at": "2022-09-04T14:36:47.796604Z",
"structure_string": "H12 C16 S2 O2\n1.0\n5.198707 -0.043443 0.359426\n2.428865 5.586964 -0.149107\n-0.048824 -0.321552 11.740754\nH C S O\n12 16 2 2\ndirect\n0.231903 0.277467 0.026423 H\n0.594896 0.617270 0.676460 H\n0.094886 0.617257 0.176458 H\n0.839603 0.510879 0.866301 H\n0.206358 0.845423 0.517764 H\n0.706346 0.845423 0.017770 H\n0.339608 0.510875 0.366298 H\n0.392116 0.139628 0.843832 H\n0.955116 0.343580 0.259942 H\n0.455124 0.343583 0.759940 H\n0.731905 0.277477 0.526426 H\n0.892114 0.139628 0.343838 H\n0.892182 0.747209 0.603733 C\n0.767258 0.583756 0.611194 C\n0.267249 0.583748 0.111194 C\n0.843199 0.396402 0.526026 C\n0.343194 0.396394 0.026025 C\n0.042906 0.224283 0.327841 C\n0.542909 0.224284 0.827839 C\n0.392170 0.747202 0.103735 C\n0.181939 0.527807 0.435836 C\n0.539823 0.373943 0.934307 C\n0.108182 0.716950 0.520539 C\n0.608172 0.716949 0.020543 C\n0.681933 0.527807 0.935838 C\n0.303987 0.022601 0.274954 C\n0.803993 0.022603 0.774953 C\n0.039826 0.373945 0.434306 C\n0.590749 0.878840 0.334339 S\n0.090746 0.878836 0.834342 S\n0.249768 0.968941 0.168181 O\n0.749786 0.968950 0.668178 O\n",
"nsites": 32,
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],
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"volume": 341.81667816681477,
"volume_molar": 6.432712968863054,
"formula_full": "H12 C16 S2 O2",
"formula_reduced": "H6C8SO",
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"spacegroup": 1
},
{
"id": "jvasp-28957",
"created_at": "2022-09-04T14:38:35.928554Z",
"updated_at": "2022-09-04T14:38:35.928577Z",
"structure_string": "Te2 Mo1 W3 S6\n1.0\n3.276067 -0.000003 0.000001\n-1.638036 2.837183 -0.000003\n0.000010 -0.000033 36.775282\nTe Mo W S\n2 1 3 6\ndirect\n0.333354 0.666709 0.334380 Te\n0.333353 0.666708 0.229232 Te\n0.666686 0.333372 0.281808 Mo\n0.333314 0.666631 0.094016 W\n0.333308 0.666615 0.469823 W\n0.666692 0.333381 0.657283 W\n0.333355 0.666713 0.699282 S\n0.666649 0.333297 0.052020 S\n0.666641 0.333282 0.427731 S\n0.666649 0.333296 0.135984 S\n0.666643 0.333286 0.511934 S\n0.333355 0.666712 0.615257 S\n",
"nsites": 12,
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"elements": [
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"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.319699994773606,
"density_atomic": 0.035106322648904294,
"volume": 341.81876922886806,
"volume_molar": 17.154006189218336,
"formula_full": "Te2 Mo1 W3 S6",
"formula_reduced": "Te2Mo(WS2)3",
"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-50819",
"created_at": "2022-09-04T14:36:12.808893Z",
"updated_at": "2022-09-04T14:36:12.808905Z",
"structure_string": "Hf4 P4 O18\n1.0\n3.306701 4.341118 0.000000\n-3.306701 4.341118 0.000000\n0.000000 -0.000000 11.906770\nHf P O\n4 4 18\ndirect\n0.793863 0.793863 0.561799 Hf\n0.206138 0.206138 0.438200 Hf\n0.706138 0.706138 0.061799 Hf\n0.293863 0.293863 0.938200 Hf\n0.893709 0.893709 0.852037 P\n0.106291 0.106291 0.147963 P\n0.606291 0.606291 0.352037 P\n0.393709 0.393709 0.647963 P\n0.984948 0.631711 0.914769 O\n0.868290 0.515052 0.414769 O\n0.637244 0.637244 0.227031 O\n0.862756 0.862756 0.727031 O\n0.935324 0.935324 0.123015 O\n0.564677 0.564677 0.623015 O\n0.064676 0.064676 0.876985 O\n0.435324 0.435324 0.376985 O\n0.500000 0.500000 0.000000 O\n0.362756 0.362756 0.772969 O\n0.137244 0.137244 0.272969 O\n0.368290 0.015052 0.085231 O\n0.631711 0.984948 0.914769 O\n0.131710 0.484948 0.585231 O\n0.515052 0.868290 0.414769 O\n0.015052 0.368290 0.085231 O\n0.000000 0.000000 0.500000 O\n0.484948 0.131710 0.585231 O\n",
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"volume": 341.83810942568584,
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"formula_full": "Hf4 P4 O18",
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{
"id": "jvasp-40903",
"created_at": "2022-09-04T14:37:35.402892Z",
"updated_at": "2022-09-04T14:37:35.402919Z",
"structure_string": "Bi4 Te4 O16\n1.0\n-0.000000 5.618429 -0.000000\n-6.457985 2.809214 0.037824\n2.099570 -2.809214 9.410169\nBi Te O\n4 4 16\ndirect\n0.229632 0.610818 0.155295 Bi\n0.042493 0.744670 0.744825 Bi\n0.957662 0.244669 0.244826 Bi\n0.314846 0.110818 0.655295 Bi\n0.652775 0.923483 0.384138 Te\n0.492539 0.505232 0.503642 Te\n0.807879 0.423483 0.884138 Te\n0.505871 0.005232 0.003642 Te\n0.353942 0.001996 0.154129 O\n0.702175 0.203849 0.415491 O\n0.347449 0.418217 0.620197 O\n0.083303 0.531208 0.903262 O\n0.519559 0.289299 0.085045 O\n0.798191 0.501997 0.654129 O\n0.200616 0.494671 0.343761 O\n0.276185 0.789300 0.585045 O\n0.911461 0.460029 0.091252 O\n0.636166 0.588970 0.380564 O\n0.288752 0.031207 0.403262 O\n0.648472 0.994672 0.843761 O\n0.719761 0.960029 0.591252 O\n0.854530 0.918218 0.120196 O\n0.509467 0.703850 0.915491 O\n0.155429 0.088970 0.880564 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 7.782509734029906,
"density_atomic": 0.07019961520691793,
"volume": 341.88221586768583,
"volume_molar": 8.578595113732957,
"formula_full": "Bi4 Te4 O16",
"formula_reduced": "BiTeO4",
"formula_anonymous": "ABC4",
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"spacegroup": 9
},
{
"id": "jvasp-105080",
"created_at": "2022-09-04T14:36:47.187522Z",
"updated_at": "2022-09-04T14:36:47.187546Z",
"structure_string": "K1 Rb2 Al1 Br6\n1.0\n6.797185 -0.000000 3.924357\n2.265728 6.408448 3.924357\n-0.000000 -0.000000 7.848714\nK Rb Al Br\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750001 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Al\n0.773763 0.226238 0.226238 Br\n0.226238 0.226238 0.773762 Br\n0.226238 0.773762 0.773762 Br\n0.226238 0.773762 0.226238 Br\n0.773763 0.226238 0.773762 Br\n0.773763 0.773762 0.226238 Br\n",
"nsites": 10,
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"elements": [
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"Rb",
"Al",
"Br"
],
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"density": 3.4797506391210327,
"density_atomic": 0.029249573706715555,
"volume": 341.8853245612961,
"volume_molar": 20.5888154828641,
"formula_full": "K1 Rb2 Al1 Br6",
"formula_reduced": "KRb2AlBr6",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-95247",
"created_at": "2022-09-04T14:35:56.268489Z",
"updated_at": "2022-09-04T14:35:56.268520Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.492110 -0.000000 0.000000\n-0.000000 4.752113 0.000000\n0.000000 0.000000 8.472122\nLi H Ir\n12 24 4\ndirect\n0.540714 0.250000 0.869265 Li\n0.770557 0.750000 0.758831 Li\n0.270557 0.750000 0.741168 Li\n0.229443 0.250000 0.241168 Li\n0.602915 0.750000 0.478542 Li\n0.102915 0.750000 0.021458 Li\n0.729443 0.250000 0.258832 Li\n0.897085 0.250000 0.978542 Li\n0.959286 0.750000 0.369265 Li\n0.459286 0.750000 0.130735 Li\n0.040714 0.250000 0.630735 Li\n0.397085 0.250000 0.521458 Li\n0.387476 0.750000 0.559471 H\n0.104712 0.495644 0.820787 H\n0.612524 0.250000 0.440529 H\n0.112524 0.250000 0.059471 H\n0.887476 0.750000 0.940529 H\n0.225673 0.250000 0.896886 H\n0.334239 0.250000 0.733681 H\n0.165761 0.750000 0.233681 H\n0.665761 0.750000 0.266318 H\n0.725673 0.250000 0.603113 H\n0.604712 0.004356 0.679212 H\n0.834239 0.250000 0.766318 H\n0.895288 0.995643 0.179212 H\n0.345901 0.498625 0.971226 H\n0.895288 0.504356 0.179212 H\n0.395288 0.995643 0.320788 H\n0.104712 0.004356 0.820787 H\n0.604712 0.495644 0.679212 H\n0.274327 0.750000 0.396886 H\n0.845901 0.001375 0.528774 H\n0.654099 -0.001375 0.028774 H\n0.154099 0.501375 0.471226 H\n0.654099 0.501375 0.028774 H\n0.154099 -0.001375 0.471226 H\n0.345901 0.001375 0.971226 Ir\n0.845901 0.498625 0.528774 Ir\n0.395288 0.504356 0.320788 Ir\n0.774327 0.750000 0.103113 Ir\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"H",
"Ir"
],
"chemical_system": "H-Ir-Li",
"density": 4.256301604144274,
"density_atomic": 0.11699449309887358,
"volume": 341.896434101351,
"volume_molar": 5.147371128751,
"formula_full": "Li12 H24 Ir4",
"formula_reduced": "Li3H6Ir",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.60426311,
"spacegroup": 1
},
{
"id": "jvasp-50357",
"created_at": "2022-09-04T14:36:12.531987Z",
"updated_at": "2022-09-04T14:36:12.532014Z",
"structure_string": "Rb4 Nb4 O12\n1.0\n4.885149 4.307932 -0.034854\n-4.885149 4.307932 0.034854\n-0.762156 0.000000 8.128979\nRb Nb O\n4 4 12\ndirect\n0.336721 0.663279 0.767268 Rb\n0.231489 0.231489 0.500000 Rb\n0.768510 0.768511 0.500000 Rb\n0.663279 0.336721 0.232732 Rb\n0.261603 0.738397 0.203073 Nb\n0.189328 0.189328 0.000000 Nb\n0.810672 0.810672 0.000000 Nb\n0.738396 0.261603 0.796927 Nb\n0.291405 0.045578 0.216325 O\n0.954421 0.708595 0.216325 O\n0.771694 0.548884 0.893772 O\n0.451116 0.228306 0.893772 O\n0.228306 0.451116 0.106229 O\n0.334439 0.665560 0.419012 O\n0.708594 0.954422 0.783675 O\n0.045578 0.291405 0.783675 O\n0.665560 0.334440 0.580988 O\n0.121851 0.878149 0.947007 O\n0.548884 0.771694 0.106229 O\n0.878148 0.121851 0.052993 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Nb",
"O"
],
"chemical_system": "Nb-O-Rb",
"density": 4.3975469580099515,
"density_atomic": 0.058493546759100144,
"volume": 341.9180594804417,
"volume_molar": 10.295393412886362,
"formula_full": "Rb4 Nb4 O12",
"formula_reduced": "RbNbO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.99114598,
"spacegroup": 12
},
{
"id": "jvasp-29891",
"created_at": "2022-09-04T14:37:35.095744Z",
"updated_at": "2022-09-04T14:37:35.095762Z",
"structure_string": "Mn4 H8 S4 O16\n1.0\n4.851728 -0.164297 0.000000\n-0.234196 5.954803 0.000000\n0.000000 0.000000 11.850946\nMn H S O\n4 8 4 16\ndirect\n0.631665 0.795715 0.721239 Mn\n0.368335 0.204284 0.278762 Mn\n0.131665 0.295716 0.778762 Mn\n0.868335 0.704283 0.221239 Mn\n0.972453 0.743183 0.516892 H\n0.527546 0.756816 0.016892 H\n0.609680 0.414838 0.893352 H\n0.472453 0.243183 0.983109 H\n0.890320 0.085160 0.393351 H\n0.390320 0.585161 0.106649 H\n0.109679 0.914839 0.606649 H\n0.027547 0.256816 0.483109 H\n0.568516 0.288522 0.599071 S\n0.931484 0.211477 0.099071 S\n0.431484 0.711477 0.400929 S\n0.068515 0.788522 0.900929 S\n0.449057 0.305597 0.906670 O\n0.050943 0.194403 0.406670 O\n0.550943 0.694402 0.093330 O\n0.949057 0.805596 0.593330 O\n0.874167 0.289152 0.627675 O\n0.125832 0.710847 0.372325 O\n0.374167 0.789152 0.872325 O\n0.075078 0.426761 0.156872 O\n0.575077 0.926761 0.343128 O\n0.924922 0.573238 0.843129 O\n0.951164 0.973804 0.823753 O\n0.548835 0.526194 0.323753 O\n0.048836 0.026195 0.176247 O\n0.451164 0.473805 0.676247 O\n0.625833 0.210847 0.127675 O\n0.424922 0.073238 0.656872 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-S",
"density": 2.9724143410552637,
"density_atomic": 0.09358621921423667,
"volume": 341.93068454604315,
"volume_molar": 6.434858476560715,
"formula_full": "Mn4 H8 S4 O16",
"formula_reduced": "MnH2SO4",
"formula_anonymous": "ABC2D4",
"energy_above_hull": 2.8943914051724136,
"spacegroup": 14
}
]
}