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=nsites&page=4453",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nsites&page=4451",
"results": [
{
"id": "jvasp-30387",
"created_at": "2022-09-04T14:37:56.204651Z",
"updated_at": "2022-09-04T14:37:56.204676Z",
"structure_string": "Al4 H12 O12\n1.0\n5.046184 0.000000 0.653385\n0.000000 8.706653 0.000000\n0.588161 0.000000 4.752855\nAl H O\n4 12 12\ndirect\n0.045451 0.333994 0.970986 Al\n0.454548 0.833994 0.029015 Al\n0.545451 0.166006 0.970985 Al\n0.954547 0.666006 0.029014 Al\n0.771638 0.181060 0.388796 H\n0.875225 0.958500 0.785919 H\n0.726924 0.883434 0.394675 H\n0.624773 0.458501 0.214080 H\n0.728360 0.681060 0.611204 H\n0.773075 0.383434 0.605325 H\n0.375226 0.541499 0.785920 H\n0.273075 0.116566 0.605326 H\n0.226924 0.616565 0.394675 H\n0.124774 0.041499 0.214081 H\n0.228361 0.818939 0.611204 H\n0.271639 0.318939 0.388797 H\n0.697989 0.802575 0.261779 O\n0.802010 0.302575 0.738221 O\n0.677048 0.669349 0.821746 O\n0.688016 0.981535 0.773784 O\n0.311983 0.018465 0.226216 O\n0.302010 0.197425 0.738222 O\n0.197989 0.697424 0.261779 O\n0.177048 0.830650 0.821747 O\n0.188017 0.518465 0.773784 O\n0.822951 0.169349 0.178253 O\n0.322951 0.330650 0.178254 O\n0.811982 0.481535 0.226216 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.521562504170556,
"density_atomic": 0.13627125773657459,
"volume": 205.47252931448455,
"volume_molar": 4.4192303351609015,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 2.448803328571429,
"spacegroup": 14
},
{
"id": "jvasp-88713",
"created_at": "2022-09-04T14:38:07.916106Z",
"updated_at": "2022-09-04T14:38:07.916130Z",
"structure_string": "Na4 V8 O16\n1.0\n2.888669 0.000000 0.000000\n0.000000 9.205669 0.000000\n0.000000 0.000000 10.693955\nNa V O\n4 8 16\ndirect\n0.750000 0.258328 0.846938 Na\n0.750000 0.758328 0.653061 Na\n0.250000 0.241672 0.346938 Na\n0.250000 0.741672 0.153061 Na\n0.250000 0.586648 0.896121 V\n0.750000 0.438814 0.614584 V\n0.250000 0.061186 0.114585 V\n0.750000 0.938814 0.885415 V\n0.750000 0.913352 0.396121 V\n0.250000 0.086648 0.603879 V\n0.250000 0.561186 0.385415 V\n0.750000 0.413352 0.103879 V\n0.250000 0.793405 0.852479 O\n0.250000 0.388434 0.980038 O\n0.750000 0.521135 0.782871 O\n0.750000 0.021135 0.717128 O\n0.250000 0.078577 0.929442 O\n0.750000 0.206595 0.147520 O\n0.250000 0.293405 0.647520 O\n0.750000 0.421423 0.429442 O\n0.750000 0.706595 0.352480 O\n0.750000 0.111566 0.480038 O\n0.250000 0.978865 0.282871 O\n0.250000 0.578577 0.570558 O\n0.750000 0.921423 0.070558 O\n0.250000 0.478865 0.217128 O\n0.250000 0.888434 0.519962 O\n0.750000 0.611566 0.019962 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"V",
"O"
],
"chemical_system": "Na-O-V",
"density": 4.411450697483559,
"density_atomic": 0.09846152160633327,
"volume": 284.37504868093544,
"volume_molar": 6.116237756387306,
"formula_full": "Na4 V8 O16",
"formula_reduced": "NaV2O4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.5240530571428565,
"spacegroup": 62
},
{
"id": "jvasp-44437",
"created_at": "2022-09-04T14:38:08.572235Z",
"updated_at": "2022-09-04T14:38:08.572268Z",
"structure_string": "Li4 V3 Fe5 O16\n1.0\n5.594040 -0.056416 -0.036986\n2.726034 4.871071 -0.065302\n0.109758 0.016556 9.618277\nLi V Fe O\n4 3 5 16\ndirect\n0.664181 0.665744 0.898044 Li\n0.004205 0.001945 0.994117 Li\n0.009876 -0.001689 0.492655 Li\n0.332412 0.340644 0.390344 Li\n0.809804 0.815796 0.218306 V\n0.170006 0.638383 0.716056 V\n0.643325 0.166073 0.714274 V\n0.338584 0.333812 0.004033 Fe\n0.182235 0.178599 0.710884 Fe\n0.830530 0.348144 0.213358 Fe\n0.661066 0.653121 0.496244 Fe\n0.342187 0.835051 0.211680 Fe\n0.160431 0.677575 0.104996 O\n0.341132 0.335542 0.588222 O\n0.483643 0.031638 0.840622 O\n0.029515 0.484543 0.839931 O\n0.836103 0.830993 0.604011 O\n0.165592 0.163930 0.108669 O\n0.969287 0.522049 0.340487 O\n0.515830 0.527558 0.328930 O\n0.844553 0.318360 0.605885 O\n0.002642 0.001873 0.806314 O\n-0.002892 0.005177 0.306103 O\n0.663769 0.663262 0.094043 O\n0.484526 0.486036 0.831904 O\n0.325731 0.838265 0.605330 O\n0.512430 0.977932 0.336580 O\n0.678997 0.159945 0.105815 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-V",
"density": 4.509320879841742,
"density_atomic": 0.1062248225015758,
"volume": 263.5918737316283,
"volume_molar": 5.669240595728616,
"formula_full": "Li4 V3 Fe5 O16",
"formula_reduced": "Li4V3Fe5O16",
"formula_anonymous": "A3B4C5D16",
"energy_above_hull": 3.210088789285715,
"spacegroup": 1
},
{
"id": "jvasp-30025",
"created_at": "2022-09-04T14:38:06.586897Z",
"updated_at": "2022-09-04T14:38:06.586908Z",
"structure_string": "Zn4 C8 S8 N8\n1.0\n7.044362 -0.008263 2.511121\n-0.314024 7.647360 2.062238\n0.041248 -0.046211 10.312923\nZn C S N\n4 8 8 8\ndirect\n0.685643 0.396062 0.833457 Zn\n0.781562 0.065379 0.318900 Zn\n0.218439 0.934621 0.681100 Zn\n0.314358 0.603938 0.166543 Zn\n0.563257 0.103484 0.115296 C\n0.869095 0.703887 0.887827 C\n0.010878 0.255803 0.607917 C\n0.606261 0.424654 0.305882 C\n0.130906 0.296113 0.112173 C\n0.989123 0.744198 0.392082 C\n0.436744 0.896516 0.884704 C\n0.393740 0.575347 0.694117 C\n0.176701 0.168370 0.497092 S\n0.273954 0.680221 0.594018 S\n0.476339 0.039462 0.730994 S\n0.956849 0.882268 0.899158 S\n0.823300 0.831630 0.502908 S\n0.043151 0.117733 0.100842 S\n0.726047 0.319780 0.405981 S\n0.523661 0.960538 0.269006 S\n0.590748 0.203628 0.004272 N\n0.889484 0.318515 0.685408 N\n0.481519 0.496013 0.762870 N\n0.518482 0.503987 0.237129 N\n0.198489 0.423841 0.116907 N\n0.409253 0.796372 0.995727 N\n0.110517 0.681486 0.314591 N\n0.801512 0.576159 0.883093 N\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"C",
"S",
"N"
],
"chemical_system": "C-N-S-Zn",
"density": 2.1712743900260225,
"density_atomic": 0.05040927714729204,
"volume": 555.4533130516065,
"volume_molar": 11.946492988589712,
"formula_full": "Zn4 C8 S8 N8",
"formula_reduced": "ZnC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 4.009186700000001,
"spacegroup": 2
},
{
"id": "jvasp-55713",
"created_at": "2022-09-04T14:38:09.149550Z",
"updated_at": "2022-09-04T14:38:09.149573Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.688846 -0.000000 0.000000\n-0.000000 6.688846 0.000000\n0.000000 -0.000000 6.688846\nCa Mg Ni H\n4 4 4 16\ndirect\n0.660200 0.839801 0.160199 Ca\n0.839801 0.160199 0.660200 Ca\n0.160199 0.660200 0.839801 Ca\n0.339801 0.339801 0.339801 Ca\n0.341977 0.158023 0.841978 Mg\n0.158023 0.841978 0.341977 Mg\n0.841978 0.341977 0.158023 Mg\n0.658023 0.658023 0.658023 Mg\n0.047692 0.047692 0.047692 Ni\n0.452308 0.952309 0.547692 Ni\n0.547692 0.452308 0.952309 Ni\n0.952309 0.547692 0.452308 Ni\n0.590526 0.090526 0.409475 H\n0.909475 0.909475 0.909475 H\n0.055649 0.564433 0.236753 H\n0.236753 0.055649 0.564433 H\n0.564433 0.236753 0.055649 H\n0.935568 0.763247 0.555649 H\n0.736754 0.444352 0.435568 H\n0.944352 0.064432 0.263247 H\n0.263247 0.944352 0.064432 H\n0.763247 0.555649 0.935568 H\n0.064432 0.263247 0.944352 H\n0.555649 0.935568 0.763247 H\n0.409475 0.590526 0.090526 H\n0.444352 0.435568 0.736754 H\n0.435568 0.736754 0.444352 H\n0.090526 0.409475 0.590526 H\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Ni",
"H"
],
"chemical_system": "Ca-H-Mg-Ni",
"density": 2.8211678720555917,
"density_atomic": 0.09356306493057369,
"volume": 299.2633901078033,
"volume_molar": 6.436450926942795,
"formula_full": "Ca4 Mg4 Ni4 H16",
"formula_reduced": "CaMgNiH4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.5695645528571431,
"spacegroup": 198
},
{
"id": "jvasp-47067",
"created_at": "2022-09-04T14:38:06.576860Z",
"updated_at": "2022-09-04T14:38:06.576878Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.385341 0.000000 0.000000\n-0.000000 4.807796 0.000000\n0.000000 0.000000 14.252796\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.248329 Li\n0.000000 0.750001 0.751671 Li\n0.500000 0.750001 0.251671 Li\n0.500000 0.250000 0.748329 Li\n0.000000 0.750001 0.073779 Mn\n0.000000 0.250000 0.926221 Mn\n0.500000 0.750001 0.573779 Mn\n0.500000 0.250000 0.426221 Mn\n0.500000 0.250000 0.114544 P\n0.500000 0.750001 0.885456 P\n0.000000 0.250000 0.614544 P\n0.000000 0.750001 0.385456 P\n0.265652 0.588817 0.945867 O\n0.265652 0.088816 0.054133 O\n0.234348 0.588817 0.445867 O\n0.234348 0.088816 0.554133 O\n0.315600 0.961543 0.824572 O\n0.315600 0.461543 0.175429 O\n0.684399 0.538458 0.824572 O\n0.815600 0.038458 0.675429 O\n0.765652 0.411184 0.554133 O\n0.765652 0.911185 0.445867 O\n0.734347 0.911185 0.945867 O\n0.734347 0.411184 0.054133 O\n0.184399 0.961543 0.324571 O\n0.815600 0.538458 0.324571 O\n0.684399 0.038458 0.175429 O\n0.184399 0.461543 0.675429 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.466931560371167,
"density_atomic": 0.0931769651598016,
"volume": 300.50345546218495,
"volume_molar": 6.463121813070244,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.5494038201970444,
"spacegroup": 60
},
{
"id": "jvasp-43069",
"created_at": "2022-09-04T14:38:07.260036Z",
"updated_at": "2022-09-04T14:38:07.260066Z",
"structure_string": "Li4 Mn4 V4 O16\n1.0\n5.956116 0.000000 0.000000\n0.000000 5.956116 0.000000\n0.000000 -0.000000 8.189684\nLi Mn V O\n4 4 4 16\ndirect\n0.000000 0.244467 0.000000 Li\n0.000000 0.755534 0.500000 Li\n0.244467 0.000000 0.250000 Li\n0.755534 0.000000 0.750000 Li\n0.253908 0.253908 0.625000 Mn\n0.253908 0.746093 0.875000 Mn\n0.746093 0.253908 0.375000 Mn\n0.746093 0.746093 0.125000 Mn\n0.777070 0.500000 0.750000 V\n0.500000 0.777070 0.500000 V\n0.500000 0.222931 0.000000 V\n0.222931 0.500000 0.250000 V\n0.730306 0.969392 0.492465 O\n0.730306 0.030609 0.007534 O\n0.731601 0.486638 0.979448 O\n0.731601 0.513363 0.520552 O\n0.513363 0.731601 0.729448 O\n0.513363 0.268399 0.770551 O\n0.486638 0.731601 0.270552 O\n0.030609 0.730306 0.242465 O\n0.268399 0.513363 0.479448 O\n0.268399 0.486638 0.020552 O\n0.269695 0.969392 0.507534 O\n0.269695 0.030609 0.992465 O\n0.969392 0.269695 0.742465 O\n0.030609 0.269695 0.257534 O\n0.486638 0.268399 0.229448 O\n0.969392 0.730306 0.757534 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 4.042429730574302,
"density_atomic": 0.09637504454555883,
"volume": 290.5316426262581,
"volume_molar": 6.248651596890508,
"formula_full": "Li4 Mn4 V4 O16",
"formula_reduced": "LiMnVO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.764985063054187,
"spacegroup": 95
},
{
"id": "jvasp-112325",
"created_at": "2022-09-04T14:38:26.640503Z",
"updated_at": "2022-09-04T14:38:26.640534Z",
"structure_string": "Li2 Mg8 Sn2 O16\n1.0\n6.009494 0.000000 0.000000\n-3.004748 5.204374 0.000000\n-0.000000 -0.000000 9.987409\nLi Mg Sn O\n2 8 2 16\ndirect\n0.000000 0.000000 0.820423 Li\n0.000000 0.000000 0.320423 Li\n0.666666 0.333333 0.910395 Mg\n0.660518 0.830259 0.102620 Mg\n0.169740 0.830259 0.102620 Mg\n0.333333 0.666666 0.410395 Mg\n0.169740 0.339481 0.102620 Mg\n0.830259 0.169740 0.602620 Mg\n0.830259 0.660519 0.602620 Mg\n0.339481 0.169740 0.602620 Mg\n0.666666 0.333333 0.326461 Sn\n0.333333 0.666666 0.826461 Sn\n0.162949 0.325898 0.719771 O\n0.325898 0.162949 0.219771 O\n0.837050 0.162949 0.219771 O\n0.674101 0.837050 0.719771 O\n0.837050 0.674101 0.219771 O\n0.162948 0.837050 0.719771 O\n0.333333 0.666666 0.213829 O\n0.485232 0.514767 0.969681 O\n0.970464 0.485232 0.469681 O\n0.514767 0.485232 0.469681 O\n0.029535 0.514767 0.969681 O\n0.514767 0.029535 0.469681 O\n0.000000 0.000000 0.002679 O\n0.485231 0.970464 0.969681 O\n0.666666 0.333333 0.713829 O\n0.000000 0.000000 0.502679 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mg",
"Sn",
"O"
],
"chemical_system": "Li-Mg-O-Sn",
"density": 3.7304514026996918,
"density_atomic": 0.08963936917954686,
"volume": 312.3627515039318,
"volume_molar": 6.718187349062783,
"formula_full": "Li2 Mg8 Sn2 O16",
"formula_reduced": "LiMg4SnO8",
"formula_anonymous": "ABC4D8",
"energy_above_hull": 1.3472004214285715,
"spacegroup": 186
},
{
"id": "jvasp-46198",
"created_at": "2022-09-04T14:38:09.891836Z",
"updated_at": "2022-09-04T14:38:09.891853Z",
"structure_string": "Li4 Fe2 Ni2 P4 O16\n1.0\n0.000000 4.706110 -0.000691\n5.959381 0.000000 0.000000\n0.000000 -0.083885 -10.152907\nLi Fe Ni P O\n4 2 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.022280 0.750000 0.277880 Fe\n0.977719 0.250000 0.722120 Fe\n0.525165 0.250000 0.221665 Ni\n0.474834 0.750000 0.778335 Ni\n0.417178 0.250000 0.908290 P\n0.921433 0.750000 0.595589 P\n0.078566 0.250000 0.404411 P\n0.582821 0.750000 0.091710 P\n0.276615 0.044651 0.835640 O\n0.276615 0.455349 0.835640 O\n0.787674 0.541440 0.666254 O\n0.787674 0.958560 0.666254 O\n0.247323 0.750000 0.596553 O\n0.207847 0.250000 0.545983 O\n0.792152 0.750000 0.454017 O\n0.257204 0.750000 0.095567 O\n0.212325 0.041440 0.333746 O\n0.212325 0.458560 0.333746 O\n0.723384 0.544651 0.164360 O\n0.723384 0.955349 0.164360 O\n0.742795 0.250000 0.904433 O\n0.295417 0.250000 0.049818 O\n0.752676 0.250000 0.403447 O\n0.704582 0.750000 0.950182 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Li-Ni-O-P",
"density": 3.7131944251327096,
"density_atomic": 0.09833403728998996,
"volume": 284.7437242653546,
"volume_molar": 6.124167100187833,
"formula_full": "Li4 Fe2 Ni2 P4 O16",
"formula_reduced": "Li2FeNi(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy_above_hull": 2.6007162071428573,
"spacegroup": 11
},
{
"id": "jvasp-117319",
"created_at": "2022-09-04T14:38:26.604712Z",
"updated_at": "2022-09-04T14:38:26.604733Z",
"structure_string": "Li4 V3 Cr3 Fe2 O16\n1.0\n5.729414 -0.000516 0.018714\n-2.848486 4.970661 -0.037331\n-0.000828 0.036475 9.284559\nLi V Cr Fe O\n4 3 3 2 16\ndirect\n0.331846 0.668164 0.108679 Li\n-0.001849 0.001847 0.004236 Li\n0.002027 0.997801 0.504556 Li\n0.665050 0.335047 0.612974 Li\n0.824097 0.651695 0.288050 V\n0.173017 0.827088 0.788648 V\n0.348248 0.175882 0.288076 V\n0.168425 0.343097 0.787997 Cr\n0.828656 0.171302 0.289118 Cr\n0.656989 0.831650 0.787993 Cr\n0.333897 0.666118 0.514571 Fe\n0.667098 0.332938 0.011414 Fe\n0.829674 0.170376 0.899317 O\n0.835424 0.661763 0.896301 O\n0.666167 0.333771 0.407521 O\n0.521346 0.045259 0.155417 O\n0.954750 0.478661 0.155398 O\n0.171199 0.828772 0.394121 O\n0.043065 0.525454 0.653437 O\n0.476755 0.523330 0.657637 O\n0.176869 0.338310 0.397984 O\n0.001639 0.998366 0.193078 O\n0.000867 0.999254 0.692678 O\n0.330113 0.669951 0.903982 O\n0.520322 0.479715 0.151285 O\n0.661646 0.823067 0.397972 O\n0.474628 0.956992 0.653417 O\n0.338310 0.164646 0.896303 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O-V",
"density": 4.4229031596329245,
"density_atomic": 0.10589734422625131,
"volume": 264.4070085476135,
"volume_molar": 5.686772226443757,
"formula_full": "Li4 V3 Cr3 Fe2 O16",
"formula_reduced": "Li4V3Cr3(FeO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 3.3898164928571424,
"spacegroup": 8
},
{
"id": "jvasp-112324",
"created_at": "2022-09-04T14:38:26.567456Z",
"updated_at": "2022-09-04T14:38:26.567490Z",
"structure_string": "Mg4 Fe4 B4 O16\n1.0\n3.003601 -0.000000 0.000000\n0.000000 9.085249 0.000000\n-0.000000 -0.000000 9.310361\nMg Fe B O\n4 4 4 16\ndirect\n0.250000 0.607734 0.178048 Mg\n0.750000 0.392266 0.821952 Mg\n0.750000 0.892266 0.678048 Mg\n0.250000 0.107734 0.321952 Mg\n0.250000 0.613444 0.555599 Fe\n0.750000 0.386557 0.444401 Fe\n0.750000 0.886557 0.055599 Fe\n0.250000 0.113444 0.944401 Fe\n0.250000 0.169323 0.634481 B\n0.750000 0.830677 0.365519 B\n0.750000 0.330677 0.134481 B\n0.250000 0.669323 0.865518 B\n0.750000 0.477088 0.125528 O\n0.250000 0.522912 0.874472 O\n0.250000 0.505032 0.384106 O\n0.750000 0.494968 0.615894 O\n0.750000 0.994968 0.884106 O\n0.250000 0.005032 0.115894 O\n0.250000 0.241950 0.765799 O\n0.750000 0.247069 0.004856 O\n0.750000 0.258050 0.265799 O\n0.250000 0.741950 0.734201 O\n0.250000 0.252931 0.504856 O\n0.750000 0.747069 0.495144 O\n0.750000 0.977088 0.374472 O\n0.250000 0.752931 -0.004856 O\n0.750000 0.758050 0.234201 O\n0.250000 0.022912 0.625528 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Mg-O",
"density": 4.051157961385743,
"density_atomic": 0.11020782612274106,
"volume": 254.0654414942886,
"volume_molar": 5.464349467607681,
"formula_full": "Mg4 Fe4 B4 O16",
"formula_reduced": "MgFeBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.39191159047619,
"spacegroup": 62
},
{
"id": "jvasp-54745",
"created_at": "2022-09-04T14:38:09.885950Z",
"updated_at": "2022-09-04T14:38:09.885972Z",
"structure_string": "Ba4 H8 O16\n1.0\n0.000000 4.167832 -0.023458\n9.465524 0.000000 0.000000\n0.000000 -1.233726 -8.265963\nBa H O\n4 8 16\ndirect\n0.355513 0.304155 0.376849 Ba\n0.644486 0.804155 0.123151 Ba\n0.644486 0.695845 0.623151 Ba\n0.355513 0.195845 0.876848 Ba\n0.232179 0.563144 0.872696 H\n0.767819 0.063145 0.627304 H\n0.232179 0.936855 0.372696 H\n0.767820 0.436855 0.127304 H\n0.938370 0.387531 0.657977 H\n0.938371 0.112469 0.157978 H\n0.061628 0.612469 0.342022 H\n0.061628 0.887531 0.842022 H\n0.064597 0.809903 0.430336 O\n0.639477 0.510162 0.188657 O\n0.360523 0.010162 0.311343 O\n0.064597 0.690096 0.930336 O\n0.935401 0.190096 0.569664 O\n0.935402 0.309904 0.069664 O\n0.214545 0.797227 0.831394 O\n0.169868 0.004206 0.145381 O\n0.785454 0.202772 0.168606 O\n0.214546 0.702772 0.331394 O\n0.830131 -0.004206 0.854619 O\n0.169867 0.495793 0.645381 O\n0.639476 0.989837 0.688657 O\n0.830132 0.504206 0.354619 O\n0.785453 0.297228 0.668606 O\n0.360522 0.489838 0.811343 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 4.138280587645444,
"density_atomic": 0.08579165224874093,
"volume": 326.3720801042263,
"volume_molar": 7.019495023291594,
"formula_full": "Ba4 H8 O16",
"formula_reduced": "Ba(HO2)2",
"formula_anonymous": "AB2C4",
"energy_above_hull": 2.1902999957142857,
"spacegroup": 14
}
]
}