HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=4567",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=elements&page=4565",
"results": [
{
"id": "jvasp-87944",
"created_at": "2022-09-04T14:36:20.018611Z",
"updated_at": "2022-09-04T14:36:20.018629Z",
"structure_string": "Ca2 Mg1 P2 H4 O10\n1.0\n5.415653 -0.008383 -0.693504\n-2.072962 5.079739 -1.721537\n0.003400 -0.017527 6.812464\nCa Mg P H O\n2 1 2 4 10\ndirect\n0.652189 0.299831 0.761797 Ca\n0.347810 0.700169 0.238202 Ca\n0.000000 0.000000 0.000000 Mg\n0.666204 0.335005 0.245041 P\n0.333796 0.664995 0.754958 P\n0.851128 0.872478 0.601118 H\n0.919151 0.830267 0.316583 H\n0.080849 0.169734 0.683416 H\n0.148872 0.127522 0.398881 H\n0.594045 0.746828 0.930092 O\n0.897593 0.336032 0.130300 O\n0.102407 0.663968 0.869700 O\n0.930311 0.048546 0.722173 O\n0.363317 0.840333 0.622254 O\n0.720302 0.624895 0.385743 O\n0.279698 0.375105 0.614256 O\n0.069689 0.951454 0.277826 O\n0.405955 0.253173 0.069908 O\n0.636683 0.159667 0.377746 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Mg-O-P",
"density": 2.932390580041569,
"density_atomic": 0.10154094906381136,
"volume": 187.11662807149688,
"volume_molar": 5.93075090938485,
"formula_full": "Ca2 Mg1 P2 H4 O10",
"formula_reduced": "Ca2MgP2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 2.437388731052631,
"spacegroup": 2
},
{
"id": "jvasp-120485",
"created_at": "2022-09-04T14:38:50.959599Z",
"updated_at": "2022-09-04T14:38:50.959623Z",
"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"P",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-O-P",
"density": 3.2280007179645334,
"density_atomic": 0.08719561900543539,
"volume": 183.49545748396636,
"volume_molar": 6.9064717111815055,
"formula_full": "Ca2 Mg2 P2 O8 F2",
"formula_reduced": "CaMgPO4F",
"formula_anonymous": "ABCDE4",
"energy_above_hull": 1.2303136565625,
"spacegroup": 15
},
{
"id": "jvasp-25585",
"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
"nsites": 39,
"nelements": 5,
"elements": [
"Ca",
"Mg",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-Mg-O-Si",
"density": 2.955413297220228,
"density_atomic": 0.0850272389897809,
"volume": 458.6765425217119,
"volume_molar": 7.08260180096378,
"formula_full": "Ca2 Mg5 Si8 O22 F2",
"formula_reduced": "Ca2Mg5Si8(O11F)2",
"formula_anonymous": "A2B2C5D8E22",
"energy_above_hull": 2.335804421923077,
"spacegroup": 12
},
{
"id": "jvasp-119663",
"created_at": "2022-09-04T14:38:51.886806Z",
"updated_at": "2022-09-04T14:38:51.886831Z",
"structure_string": "Ca1 Mn2 Cu3 Ru2 O12\n1.0\n5.190365 -0.038025 3.656188\n0.048927 5.190273 3.656188\n0.012428 0.012221 7.339726\nCa Mn Cu Ru O\n1 2 3 2 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000001 0.500000 0.500000 Mn\n0.500000 -0.000001 0.500001 Mn\n0.500000 0.499999 0.000001 Cu\n0.000000 -0.000000 0.500000 Cu\n0.500000 0.499999 0.500001 Cu\n0.000000 0.500000 0.000000 Ru\n0.500000 -0.000000 0.000001 Ru\n0.871061 0.519361 0.310590 O\n0.519362 0.871060 0.310590 O\n0.175989 0.175988 0.519592 O\n0.822439 0.822437 0.870949 O\n0.177561 0.177561 0.129053 O\n0.702966 0.310820 0.817138 O\n0.310821 0.702965 0.817138 O\n0.297034 0.689179 0.182864 O\n0.128939 0.480637 0.689412 O\n0.689179 0.297033 0.182864 O\n0.824011 0.824010 0.480410 O\n0.480638 0.128938 0.689412 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Cu",
"Ru",
"O"
],
"chemical_system": "Ca-Cu-Mn-O-Ru",
"density": 6.184483617286725,
"density_atomic": 0.10138170461078377,
"volume": 197.2742525565371,
"volume_molar": 5.940066586096282,
"formula_full": "Ca1 Mn2 Cu3 Ru2 O12",
"formula_reduced": "CaMn2Cu3(RuO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy_above_hull": 2.750664462637931,
"spacegroup": 12
},
{
"id": "jvasp-12698",
"created_at": "2022-09-04T14:38:10.675141Z",
"updated_at": "2022-09-04T14:38:10.675162Z",
"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-P",
"density": 3.088389317251133,
"density_atomic": 0.09786972133811776,
"volume": 194.1356298988458,
"volume_molar": 6.153221525169021,
"formula_full": "Ca2 Mn1 P2 H4 O10",
"formula_reduced": "Ca2MnP2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy_above_hull": 2.785262320072595,
"spacegroup": 2
},
{
"id": "jvasp-97528",
"created_at": "2022-09-04T14:36:21.978538Z",
"updated_at": "2022-09-04T14:36:21.978575Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.808197 0.000000 0.000000\n-4.904099 8.494148 -0.000000\n-0.000000 -0.000000 10.207303\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662173 Ca\n0.666667 0.333333 0.676345 Ca\n0.333333 0.666667 0.337827 Ca\n0.666667 0.333333 0.323655 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020548 0.400516 0.851017 Si\n0.379968 0.979452 0.148983 Si\n0.406902 0.384368 0.500000 Si\n0.599484 0.620033 0.148983 Si\n0.020548 0.400516 0.148983 Si\n0.977466 0.593098 0.500000 Si\n0.379968 0.979452 0.851017 Si\n0.599484 0.620033 0.851017 Si\n0.615633 0.022535 0.500000 Si\n0.270388 0.262736 0.825951 Pb\n0.992347 0.729612 0.825951 Pb\n0.737265 0.007653 0.174049 Pb\n0.751410 0.746543 0.500000 Pb\n0.992347 0.729612 0.174049 Pb\n0.253457 0.004867 0.500000 Pb\n0.995134 0.248591 0.500000 Pb\n0.737265 0.007653 0.825951 Pb\n0.270388 0.262736 0.174049 Pb\n0.878974 0.398760 0.500000 O\n0.461562 0.868215 0.169841 O\n0.907630 0.645521 0.374089 O\n0.406652 0.538438 0.830159 O\n0.236149 0.929901 0.746166 O\n0.835549 0.344666 0.149780 O\n0.907630 0.645521 0.625911 O\n0.077652 0.370308 0.000000 O\n0.601241 0.480214 0.500000 O\n0.519786 0.121027 0.500000 O\n0.835549 0.344666 0.850219 O\n0.131786 0.593348 0.169841 O\n0.166696 0.672955 0.500000 O\n0.406652 0.538438 0.169841 O\n0.070100 0.306249 0.746166 O\n0.461562 0.868215 0.830159 O\n0.327045 0.493741 0.500000 O\n0.506260 0.833305 0.500000 O\n0.629692 0.707344 0.000000 O\n0.292656 0.922348 0.000000 O\n0.737891 0.092370 0.625911 O\n0.354479 0.262109 0.374089 O\n0.693751 0.763851 0.253834 O\n0.070100 0.306249 0.253834 O\n0.509117 0.164452 0.149780 O\n0.655335 0.490883 0.850219 O\n0.509117 0.164452 0.850219 O\n0.131786 0.593348 0.830159 O\n0.655335 0.490883 0.149780 O\n0.236149 0.929901 0.253834 O\n0.693751 0.763851 0.746166 O\n0.354479 0.262109 0.625911 O\n0.737891 0.092370 0.374089 O\n",
"nsites": 57,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"Pb",
"O"
],
"chemical_system": "Ca-Mn-O-Pb-Si",
"density": 5.664459981437806,
"density_atomic": 0.06702778144535189,
"volume": 850.3936542562193,
"volume_molar": 8.984544363757413,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
"energy_above_hull": 2.5257317477434964,
"spacegroup": 174
},
{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
"nsites": 57,
"nelements": 5,
"elements": [
"Ca",
"Mn",
"Si",
"Pb",
"O"
],
"chemical_system": "Ca-Mn-O-Pb-Si",
"density": 5.647580962563521,
"density_atomic": 0.06682805134013003,
"volume": 852.9352398724168,
"volume_molar": 9.011396620484312,
"formula_full": "Ca5 Mn1 Si9 Pb9 O33",
"formula_reduced": "Ca5MnSi9(Pb3O11)3",
"formula_anonymous": "AB5C9D9E33",
"energy_above_hull": 2.525958940725953,
"spacegroup": 174
},
{
"id": "jvasp-120417",
"created_at": "2022-09-04T14:38:51.961908Z",
"updated_at": "2022-09-04T14:38:51.961942Z",
"structure_string": "Ca1 Nb2 Cu1 Br1 O7\n1.0\n3.933525 0.000000 0.000000\n0.000000 3.933525 0.000000\n-0.000000 -0.000000 11.552651\nCa Nb Cu Br O\n1 2 1 1 7\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.499999 0.815936 Nb\n0.499999 0.499999 0.184064 Nb\n0.499999 0.499999 0.500000 Cu\n0.000000 0.000000 0.500000 Br\n-0.000000 0.499999 0.152214 O\n0.499999 -0.000000 0.152214 O\n0.499999 0.499999 0.344749 O\n0.499999 -0.000000 0.847786 O\n-0.000000 0.499999 0.847786 O\n0.499999 0.499999 0.655251 O\n0.499999 0.499999 -0.000000 O\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Ca",
"Nb",
"Cu",
"Br",
"O"
],
"chemical_system": "Br-Ca-Cu-Nb-O",
"density": 4.471492062319022,
"density_atomic": 0.06713295482681866,
"volume": 178.74976650374057,
"volume_molar": 8.970468789188825,
"formula_full": "Ca1 Nb2 Cu1 Br1 O7",
"formula_reduced": "CaNb2CuBrO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.551088189583333,
"spacegroup": 123
},
{
"id": "jvasp-40129",
"created_at": "2022-09-04T14:37:19.429499Z",
"updated_at": "2022-09-04T14:37:19.429525Z",
"structure_string": "Ca2 Re2 H8 Cl2 O12\n1.0\n3.516902 7.117475 -0.000000\n-3.516902 7.117475 -0.000000\n0.000000 -0.000000 6.686298\nCa Re H Cl O\n2 2 8 2 12\ndirect\n0.412099 0.412099 0.250000 Ca\n0.587901 0.587901 0.750000 Ca\n0.242818 0.242818 0.750000 Re\n0.757183 0.757183 0.250000 Re\n0.839427 0.251395 0.066386 H\n0.160576 0.748605 0.566386 H\n0.748605 0.160576 0.933615 H\n0.251395 0.839427 0.433614 H\n0.160576 0.748605 0.933615 H\n0.839427 0.251395 0.433614 H\n0.251395 0.839427 0.066386 H\n0.748605 0.160576 0.566386 H\n0.116890 0.116890 0.250000 Cl\n0.883111 0.883111 0.750000 Cl\n0.316479 0.316479 0.540371 O\n0.683522 0.683522 0.040371 O\n0.683522 0.683522 0.459630 O\n0.316479 0.316479 0.959630 O\n0.372191 0.969251 0.750000 O\n0.627810 0.030750 0.250000 O\n0.030750 0.627810 0.250000 O\n0.969251 0.372191 0.750000 O\n0.706062 0.293938 0.500000 O\n0.293938 0.706062 0.000000 O\n0.293938 0.706062 0.500000 O\n0.706062 0.293938 0.000000 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Ca",
"Re",
"H",
"Cl",
"O"
],
"chemical_system": "Ca-Cl-H-O-Re",
"density": 3.589261427832278,
"density_atomic": 0.07767323736252314,
"volume": 334.73562945047064,
"volume_molar": 7.7531733766843685,
"formula_full": "Ca2 Re2 H8 Cl2 O12",
"formula_reduced": "CaReH4ClO6",
"formula_anonymous": "ABCD4E6",
"energy_above_hull": 2.834449499038461,
"spacegroup": 63
},
{
"id": "jvasp-63554",
"created_at": "2022-09-04T14:35:50.690076Z",
"updated_at": "2022-09-04T14:35:50.690102Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842629 0.003699\n7.642611 0.000000 0.000000\n0.000000 -0.030760 -9.706472\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991970 0.393721 0.836444 Ca\n0.008030 0.893721 0.663555 Ca\n0.008030 0.606279 0.163555 Ca\n0.991970 0.106279 0.336444 Ca\n0.529269 0.732425 0.915931 Si\n0.470731 0.232425 0.584068 Si\n0.470731 0.267575 0.084069 Si\n0.529269 0.767575 0.415931 Si\n0.428425 0.911363 0.159020 B\n0.571575 0.411363 0.340980 B\n0.571575 0.088637 0.840979 B\n0.428425 0.588637 0.659020 B\n0.809999 0.535134 0.577354 H\n0.190001 0.035134 0.922646 H\n0.809999 0.964866 0.077354 H\n0.190001 0.464866 0.422646 H\n0.678288 0.335251 0.211212 O\n0.261007 0.413739 0.336696 O\n0.738994 0.913739 0.163304 O\n0.687385 0.588984 0.354286 O\n0.312615 0.088984 0.145714 O\n0.312615 0.411016 0.645714 O\n0.687385 0.911015 0.854286 O\n0.321712 0.835251 0.288788 O\n0.678288 0.164749 0.711212 O\n0.241711 0.095460 0.535986 O\n0.325914 0.697578 0.542353 O\n0.674086 0.197578 0.957647 O\n0.674086 0.302422 0.457647 O\n0.325914 0.802422 0.042353 O\n0.758289 0.904540 0.464013 O\n0.241711 0.404540 0.035986 O\n0.261007 0.086261 0.836696 O\n0.758289 0.595460 0.964013 O\n0.321712 0.664749 0.788788 O\n0.738994 0.586261 0.663304 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Si",
"density": 2.95794403426852,
"density_atomic": 0.1002118760176359,
"volume": 359.2388590117253,
"volume_molar": 6.009408265084457,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.564916567037037,
"spacegroup": 14
},
{
"id": "jvasp-61086",
"created_at": "2022-09-04T14:36:16.728375Z",
"updated_at": "2022-09-04T14:36:16.728404Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842615 0.003450\n7.642579 0.000000 0.000000\n0.000000 -0.031377 -9.706487\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991979 0.393731 0.836442 Ca\n0.008019 0.893731 0.663558 Ca\n0.008019 0.606269 0.163558 Ca\n0.991980 0.106269 0.336442 Ca\n0.529260 0.732421 0.915934 Si\n0.470738 0.232421 0.584066 Si\n0.470738 0.267579 0.084066 Si\n0.529261 0.767579 0.415934 Si\n0.428421 0.911365 0.159023 B\n0.571578 0.411365 0.340977 B\n0.571577 0.088635 0.840977 B\n0.428421 0.588635 0.659023 B\n0.810012 0.535144 0.577359 H\n0.189986 0.035144 0.922642 H\n0.810013 0.964856 0.077359 H\n0.189986 0.464856 0.422641 H\n0.678301 0.335258 0.211208 O\n0.261009 0.413738 0.336691 O\n0.738989 0.913738 0.163309 O\n0.687375 0.588991 0.354287 O\n0.312623 0.088991 0.145713 O\n0.312623 0.411009 0.645713 O\n0.687375 0.911009 0.854287 O\n0.321698 0.835258 0.288792 O\n0.678301 0.164742 0.711208 O\n0.241713 0.095458 0.535989 O\n0.325913 0.697575 0.542354 O\n0.674085 0.197575 0.957646 O\n0.674086 0.302425 0.457646 O\n0.325913 0.802425 0.042354 O\n0.758285 0.904542 0.464011 O\n0.241713 0.404542 0.035989 O\n0.261009 0.086262 0.836691 O\n0.758285 0.595458 0.964012 O\n0.321697 0.664742 0.788792 O\n0.738989 0.586262 0.663309 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Si",
"density": 2.9579600516932367,
"density_atomic": 0.10021241867028965,
"volume": 359.23691372467647,
"volume_molar": 6.009375723994382,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.564916567037037,
"spacegroup": 14
},
{
"id": "jvasp-63014",
"created_at": "2022-09-04T14:36:05.406779Z",
"updated_at": "2022-09-04T14:36:05.406806Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842816 0.001983\n7.642957 0.000000 0.000000\n0.000000 -0.034316 -9.706679\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991971 0.393734 0.836443 Ca\n0.008028 0.893734 0.663558 Ca\n0.008029 0.606266 0.163558 Ca\n0.991972 0.106266 0.336443 Ca\n0.529274 0.732432 0.915928 Si\n0.470726 0.232431 0.584072 Si\n0.470726 0.267569 0.084072 Si\n0.529274 0.767569 0.415928 Si\n0.428438 0.911357 0.159021 B\n0.571563 0.411357 0.340979 B\n0.571562 0.088644 0.840979 B\n0.428438 0.588644 0.659021 B\n0.809998 0.535167 0.577346 H\n0.190002 0.035167 0.922654 H\n0.809999 0.964834 0.077346 H\n0.190002 0.464834 0.422654 H\n0.678278 0.335247 0.211213 O\n0.261002 0.413732 0.336695 O\n0.738999 0.913732 0.163305 O\n0.687371 0.588975 0.354286 O\n0.312629 0.088975 0.145715 O\n0.312629 0.411025 0.645715 O\n0.687371 0.911026 0.854286 O\n0.321723 0.835248 0.288787 O\n0.678277 0.164753 0.711213 O\n0.241707 0.095476 0.535992 O\n0.325932 0.697581 0.542353 O\n0.674068 0.197580 0.957648 O\n0.674069 0.302420 0.457648 O\n0.325932 0.802420 0.042353 O\n0.758293 0.904525 0.464009 O\n0.241707 0.404524 0.035991 O\n0.261001 0.086268 0.836695 O\n0.758293 0.595476 0.964009 O\n0.321723 0.664753 0.788787 O\n0.738999 0.586269 0.663305 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ca",
"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Si",
"density": 2.9576299620212554,
"density_atomic": 0.10020123559687784,
"volume": 359.2770067709796,
"volume_molar": 6.010046407239756,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.564916567037037,
"spacegroup": 14
}
]
}