HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=11463",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=11461",
"results": [
{
"id": "mp-703568",
"created_at": "2022-09-04T14:40:27.774247Z",
"structure_string": "Ba4 H8 S8 O32\n1.0\n4.791077 0.000000 0.000000\n0.000000 10.795536 0.000000\n0.000000 0.000000 13.366998\nBa H S O\n4 8 8 32\ndirect\n0.507499 0.562609 0.335705 Ba\n0.992501 0.437391 0.835705 Ba\n0.007499 0.937391 0.664295 Ba\n0.492501 0.062609 0.164295 Ba\n0.213339 0.760355 0.909596 H\n0.286661 0.239645 0.409596 H\n0.713339 0.739645 0.090404 H\n0.786661 0.260355 0.590404 H\n0.443396 0.553684 0.631181 H\n0.056604 0.446316 0.131181 H\n0.943396 0.946316 0.368819 H\n0.556604 0.053684 0.868819 H\n0.562249 0.715456 0.814844 S\n0.937751 0.284544 0.314844 S\n0.062249 0.784544 0.185156 S\n0.437751 0.215456 0.685156 S\n0.036327 0.578795 0.563400 S\n0.463673 0.421205 0.063400 S\n0.536327 0.921205 0.436600 S\n0.963673 0.078795 0.936600 S\n0.516252 0.824473 0.751011 O\n0.983748 0.175527 0.251011 O\n0.016252 0.675527 0.248989 O\n0.483748 0.324473 0.748989 O\n0.854936 0.698324 0.843479 O\n0.645064 0.301676 0.343479 O\n0.354936 0.801676 0.156521 O\n0.145064 0.198324 0.656521 O\n0.440653 0.601085 0.772818 O\n0.059347 0.398915 0.272818 O\n0.940653 0.898915 0.227182 O\n0.559347 0.101085 0.727182 O\n0.413863 0.741253 0.919199 O\n0.086137 0.258747 0.419199 O\n0.913863 0.758747 0.080801 O\n0.586137 0.241253 0.580801 O\n0.977107 0.558608 0.456827 O\n0.522893 0.441392 0.956827 O\n0.477107 0.941392 0.543173 O\n0.022893 0.058608 0.043173 O\n0.974306 0.704271 0.597367 O\n0.525694 0.295729 0.097367 O\n0.474306 0.795729 0.402633 O\n0.025694 0.204271 0.902633 O\n0.577139 0.516312 0.129948 O\n0.922861 0.483688 0.629948 O\n0.077139 0.983688 0.870052 O\n0.422861 0.016312 0.370052 O\n0.369203 0.559822 0.562275 O\n0.130797 0.440178 0.062275 O\n0.869203 0.940178 0.437725 O\n0.630797 0.059822 0.937725 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"H",
"S",
"O"
],
"chemical_system": "Ba-H-O-S",
"density": 3.184487567622092,
"density_atomic": 0.0752128594207709,
"volume": 691.3711352082913,
"volume_molar": 8.006796718510236,
"formula_full": "Ba4 H8 S8 O32",
"formula_reduced": "BaH2(SO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -334.16118686,
"energy_per_atom": -6.426176670384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -312.17718686,
"band_gap": 5.5547,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017851,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.324000Z",
"spacegroup": 19
},
{
"id": "mp-1214799",
"created_at": "2022-09-04T14:46:06.923597Z",
"structure_string": "Ba4 H8 Se4 S16 O24\n1.0\n5.274318 0.000000 0.000000\n0.000000 10.329574 0.000000\n0.000000 0.000000 23.100638\nBa H Se S O\n4 8 4 16 24\ndirect\n0.213731 0.250000 0.546118 Ba\n0.786269 0.750000 0.453882 Ba\n0.286269 0.750000 0.046118 Ba\n0.713731 0.250000 0.953882 Ba\n0.233157 0.250000 0.014143 H\n0.766843 0.750000 0.985857 H\n0.266843 0.750000 0.514143 H\n0.733157 0.250000 0.485857 H\n0.326360 0.250000 0.666725 H\n0.673640 0.750000 0.333275 H\n0.173640 0.750000 0.166725 H\n0.826360 0.250000 0.833275 H\n0.045899 0.250000 0.177804 Se\n0.954101 0.750000 0.822196 Se\n0.454101 0.750000 0.677804 Se\n0.545899 0.250000 0.322196 Se\n0.292001 0.080788 0.323308 S\n0.707999 0.919212 0.676692 S\n0.207999 0.919212 0.823308 S\n0.707999 0.580788 0.676692 S\n0.792001 0.080788 0.176692 S\n0.292001 0.419212 0.323308 S\n0.792001 0.419212 0.176692 S\n0.207999 0.580788 0.823308 S\n0.310357 0.011165 0.410674 S\n0.689643 0.988835 0.589326 S\n0.189643 0.988835 0.910674 S\n0.689643 0.511165 0.589326 S\n0.810357 0.011165 0.089326 S\n0.310357 0.488835 0.410674 S\n0.810357 0.488835 0.089326 S\n0.189643 0.511165 0.910674 S\n0.170351 0.611757 0.404248 O\n0.829649 0.388243 0.595752 O\n0.329649 0.388243 0.904248 O\n0.829649 0.111757 0.595752 O\n0.670351 0.611757 0.095752 O\n0.170351 0.888243 0.404248 O\n0.670351 0.888243 0.095752 O\n0.329649 0.111757 0.904248 O\n0.186251 0.104688 0.448815 O\n0.813749 0.895312 0.551185 O\n0.313749 0.895312 0.948815 O\n0.813749 0.604688 0.551185 O\n0.686251 0.104688 0.051185 O\n0.186251 0.395312 0.448815 O\n0.686251 0.395312 0.051185 O\n0.313749 0.604688 0.948815 O\n0.080079 0.509036 0.075618 O\n0.919921 0.490964 0.924382 O\n0.419921 0.490964 0.575618 O\n0.919921 0.009036 0.924382 O\n0.580079 0.509036 0.424382 O\n0.080079 0.990964 0.075618 O\n0.580079 0.990964 0.424382 O\n0.419921 0.009036 0.575618 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Ba",
"H",
"Se",
"S",
"O"
],
"chemical_system": "Ba-H-O-S-Se",
"density": 2.3356504321455858,
"density_atomic": 0.04449542204324549,
"volume": 1258.5564408305445,
"volume_molar": 13.534292930510983,
"formula_full": "Ba4 H8 Se4 S16 O24",
"formula_reduced": "BaH2Se(S2O3)2",
"formula_anonymous": "ABC2D4E6",
"energy": -294.71480405,
"energy_per_atom": -5.262764358035715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.22680405,
"band_gap": 2.4370000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.00001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.551000Z",
"spacegroup": 62
},
{
"id": "mp-1214636",
"created_at": "2022-09-04T14:46:04.465723Z",
"structure_string": "Ba2 H4 S10 O12\n1.0\n5.566806 0.000000 0.000000\n-0.018776 10.268220 0.000000\n-1.042947 -3.610030 11.265130\nBa H S O\n2 4 10 12\ndirect\n0.753852 0.213217 0.399435 Ba\n0.246148 0.786783 0.600565 Ba\n0.279870 0.260008 0.534589 H\n0.720130 0.739992 0.465411 H\n0.593690 0.127510 0.122242 H\n0.406310 0.872490 0.877758 H\n0.246368 0.925005 0.319178 S\n0.753632 0.074995 0.680822 S\n0.246016 0.447487 0.320224 S\n0.753984 0.552513 0.679776 S\n0.197773 0.461635 0.142590 S\n0.802227 0.538365 0.857410 S\n0.409378 0.622679 0.139201 S\n0.590622 0.377321 0.860799 S\n0.194823 0.784638 0.141774 S\n0.805177 0.215362 0.858226 S\n0.156072 0.859024 0.401173 O\n0.843928 0.140976 0.598827 O\n0.090486 0.325613 0.303252 O\n0.909514 0.674387 0.696748 O\n0.160290 0.572478 0.401855 O\n0.839710 0.427522 0.598145 O\n0.096646 0.036565 0.301823 O\n0.903354 0.963435 0.698177 O\n0.502787 0.424067 0.345969 O\n0.497213 0.575933 0.654031 O\n0.494915 0.036968 0.655503 O\n0.505085 0.963032 0.344497 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Ba",
"H",
"S",
"O"
],
"chemical_system": "Ba-H-O-S",
"density": 2.0406497868450044,
"density_atomic": 0.043483107364374766,
"volume": 643.9282217199614,
"volume_molar": 13.849379966193203,
"formula_full": "Ba2 H4 S10 O12",
"formula_reduced": "BaH2S5O6",
"formula_anonymous": "AB2C5D6",
"energy": -149.69156526,
"energy_per_atom": -5.346127330714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.73156526,
"band_gap": 2.9946,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9996162,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.790000Z",
"spacegroup": 2
},
{
"id": "mp-1214685",
"created_at": "2022-09-04T14:39:06.203482Z",
"structure_string": "Ba4 H8 S20 O24\n1.0\n5.408397 0.000000 0.000000\n0.000000 10.261740 0.000000\n0.000000 0.000000 22.350470\nBa H S O\n4 8 20 24\ndirect\n0.206745 0.250000 0.549381 Ba\n0.793255 0.750000 0.450619 Ba\n0.293255 0.750000 0.049381 Ba\n0.706745 0.250000 0.950619 Ba\n0.204009 0.250000 0.009502 H\n0.795991 0.750000 0.990498 H\n0.295991 0.750000 0.509502 H\n0.704009 0.250000 0.490498 H\n0.358751 0.250000 0.677717 H\n0.641249 0.750000 0.322283 H\n0.141249 0.750000 0.177717 H\n0.858751 0.250000 0.822283 H\n0.293752 0.086925 0.319027 S\n0.706248 0.913075 0.680973 S\n0.206248 0.913075 0.819027 S\n0.706248 0.586925 0.680973 S\n0.793752 0.086925 0.180973 S\n0.293752 0.413075 0.319027 S\n0.793752 0.413075 0.180973 S\n0.206248 0.586925 0.819027 S\n0.011644 0.250000 0.181375 S\n0.988356 0.750000 0.818625 S\n0.488356 0.750000 0.681375 S\n0.511644 0.250000 0.318625 S\n0.306871 0.011295 0.408518 S\n0.693129 0.988705 0.591482 S\n0.193129 0.988705 0.908518 S\n0.693129 0.511295 0.591482 S\n0.806871 0.011295 0.091482 S\n0.306871 0.488705 0.408518 S\n0.806871 0.488705 0.091482 S\n0.193129 0.511295 0.908518 S\n0.184266 0.103747 0.448755 O\n0.815734 0.896253 0.551245 O\n0.315734 0.896253 0.948755 O\n0.815734 0.603747 0.551245 O\n0.684266 0.103747 0.051245 O\n0.184266 0.396253 0.448755 O\n0.684266 0.396253 0.051245 O\n0.315734 0.603747 0.948755 O\n0.168695 0.611082 0.399468 O\n0.831305 0.388918 0.600532 O\n0.331305 0.388918 0.899468 O\n0.831305 0.111082 0.600532 O\n0.668695 0.611082 0.100532 O\n0.168695 0.888918 0.399468 O\n0.668695 0.888918 0.100532 O\n0.331305 0.111082 0.899468 O\n0.068803 0.988375 0.076753 O\n0.931197 0.011625 0.923247 O\n0.431197 0.011625 0.576753 O\n0.931197 0.488375 0.923247 O\n0.568803 0.988375 0.423247 O\n0.068803 0.511625 0.076753 O\n0.568803 0.511625 0.423247 O\n0.431197 0.488375 0.576753 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Ba",
"H",
"S",
"O"
],
"chemical_system": "Ba-H-O-S",
"density": 2.1186523696415915,
"density_atomic": 0.04514522239474776,
"volume": 1240.4413364129334,
"volume_molar": 13.339486307859282,
"formula_full": "Ba4 H8 S20 O24",
"formula_reduced": "BaH2S5O6",
"formula_anonymous": "AB2C5D6",
"energy": -299.0109541,
"energy_per_atom": -5.339481323214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -281.0909541,
"band_gap": 2.6815,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.222000Z",
"spacegroup": 62
},
{
"id": "mp-1214729",
"created_at": "2022-09-04T14:46:53.660039Z",
"structure_string": "Ba4 H8 S16 O24\n1.0\n9.784105 0.000000 0.000000\n0.000000 5.791780 0.000000\n0.000000 1.757136 18.358431\nBa H S O\n4 8 16 24\ndirect\n0.409303 0.743003 0.139244 Ba\n0.590697 0.256997 0.860756 Ba\n0.909303 0.256997 0.360756 Ba\n0.090697 0.743003 0.639244 Ba\n0.627481 0.482775 0.339623 H\n0.372519 0.517225 0.660377 H\n0.127481 0.517225 0.160377 H\n0.872519 0.482775 0.839623 H\n0.555715 0.249340 0.128677 H\n0.444285 0.750660 0.871323 H\n0.055715 0.750660 0.371323 H\n0.944285 0.249340 0.628677 H\n0.898788 0.682669 0.053863 S\n0.101212 0.317331 0.946137 S\n0.398788 0.317331 0.446137 S\n0.601212 0.682669 0.553863 S\n0.799305 0.801533 0.218703 S\n0.200695 0.198467 0.781297 S\n0.299305 0.198467 0.281297 S\n0.700695 0.801533 0.718703 S\n0.898466 0.940203 0.118943 S\n0.101534 0.059797 0.881057 S\n0.398466 0.059797 0.381057 S\n0.601534 0.940203 0.618943 S\n0.790626 0.723189 0.491610 S\n0.209374 0.276811 0.508390 S\n0.290626 0.276811 0.008390 S\n0.709374 0.723189 0.991610 S\n0.765041 0.880771 0.425501 O\n0.234959 0.119229 0.574499 O\n0.265041 0.119229 0.074499 O\n0.734959 0.880771 0.925501 O\n0.799937 0.014291 0.256372 O\n0.200063 0.985709 0.743628 O\n0.299937 0.985709 0.243628 O\n0.700063 0.014291 0.756372 O\n0.885492 0.615264 0.253909 O\n0.114508 0.384736 0.746091 O\n0.385492 0.384736 0.246091 O\n0.614508 0.615264 0.753909 O\n0.815383 0.482596 0.475671 O\n0.184617 0.517404 0.524329 O\n0.315383 0.517404 0.024329 O\n0.684617 0.482596 0.975671 O\n0.662490 0.720218 0.201001 O\n0.337510 0.279782 0.798999 O\n0.162490 0.279782 0.298999 O\n0.837510 0.720218 0.701001 O\n0.607620 0.816180 0.039394 O\n0.392380 0.183820 0.960606 O\n0.107620 0.183820 0.460606 O\n0.892380 0.816180 0.539394 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Ba",
"H",
"S",
"O"
],
"chemical_system": "Ba-H-O-S",
"density": 2.3214716273064857,
"density_atomic": 0.0499844157811928,
"volume": 1040.3242528157264,
"volume_molar": 12.0480367048041,
"formula_full": "Ba4 H8 S16 O24",
"formula_reduced": "BaH2(S2O3)2",
"formula_anonymous": "AB2C4D6",
"energy": -281.8129075,
"energy_per_atom": -5.419478990384615,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.3249075,
"band_gap": 2.8811,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0001319,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.354000Z",
"spacegroup": 14
},
{
"id": "mp-1194968",
"created_at": "2022-09-04T14:47:38.786589Z",
"structure_string": "Ba4 H8 Pd4 N16 O36\n1.0\n10.832360 0.000000 0.000000\n0.000000 7.743219 0.000000\n-9.200335 0.000000 11.366986\nBa H Pd N O\n4 8 4 16 36\ndirect\n0.793928 0.581221 0.679921 Ba\n0.793928 0.918779 0.179921 Ba\n0.206072 0.418779 0.320079 Ba\n0.206072 0.081221 0.820079 Ba\n0.113809 0.660364 0.954725 H\n0.113809 0.839636 0.454725 H\n0.886191 0.339636 0.045275 H\n0.886191 0.160364 0.545275 H\n0.083903 0.474151 0.976627 H\n0.083903 0.025849 0.476627 H\n0.916097 0.525849 0.023373 H\n0.916097 0.974151 0.523373 H\n0.636146 0.099149 0.751958 Pd\n0.636146 0.400851 0.251958 Pd\n0.363854 0.900851 0.248042 Pd\n0.363854 0.599149 0.748042 Pd\n0.829783 0.087810 0.755921 N\n0.829783 0.412190 0.255921 N\n0.170217 0.912190 0.244079 N\n0.170217 0.587810 0.744079 N\n0.495054 0.201801 0.584647 N\n0.495054 0.298199 0.084647 N\n0.504946 0.798199 0.415353 N\n0.504946 0.701801 0.915353 N\n0.446146 0.109289 0.751903 N\n0.446146 0.390711 0.251903 N\n0.553854 0.890711 0.248097 N\n0.553854 0.609289 0.748097 N\n0.769864 0.001427 0.921128 N\n0.769864 0.498573 0.421128 N\n0.230136 0.998573 0.078872 N\n0.230136 0.501427 0.578872 N\n0.890578 0.946028 0.762988 O\n0.890578 0.553972 0.262988 O\n0.109422 0.053972 0.237012 O\n0.109422 0.446028 0.737012 O\n0.893807 0.224094 0.756053 O\n0.893807 0.275906 0.256053 O\n0.106193 0.775906 0.243947 O\n0.106193 0.724094 0.743947 O\n0.531917 0.345789 0.567090 O\n0.531917 0.154211 0.067090 O\n0.468083 0.654211 0.432910 O\n0.468083 0.845789 0.932910 O\n0.368465 0.132093 0.502211 O\n0.368465 0.367907 0.002211 O\n0.631535 0.867907 0.497789 O\n0.631535 0.632093 0.997789 O\n0.332662 0.005822 0.691873 O\n0.332662 0.494178 0.191873 O\n0.667338 0.994178 0.308127 O\n0.667338 0.505822 0.808127 O\n0.448650 0.217793 0.816567 O\n0.448650 0.282207 0.316567 O\n0.551350 0.782207 0.183433 O\n0.551350 0.717793 0.683433 O\n0.830311 0.856436 0.943265 O\n0.830311 0.643564 0.443265 O\n0.169689 0.143564 0.056735 O\n0.169689 0.356436 0.556735 O\n0.779851 0.087301 0.999134 O\n0.779851 0.412699 0.499134 O\n0.220149 0.912699 0.000866 O\n0.220149 0.587301 0.500866 O\n0.035955 0.566473 0.918288 O\n0.035955 0.933527 0.418288 O\n0.964045 0.433527 0.081712 O\n0.964045 0.066473 0.581712 O\n",
"nsites": 68,
"nelements": 5,
"elements": [
"Ba",
"H",
"Pd",
"N",
"O"
],
"chemical_system": "Ba-H-N-O-Pd",
"density": 3.1055883290973405,
"density_atomic": 0.07132125231901594,
"volume": 953.4325013789695,
"volume_molar": 8.443683424210365,
"formula_full": "Ba4 H8 Pd4 N16 O36",
"formula_reduced": "BaH2PdN4O9",
"formula_anonymous": "ABC2D4E9",
"energy": -444.93417758,
"energy_per_atom": -6.543149670294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -420.20217758,
"band_gap": 2.0568,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2352537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:11.120000Z",
"spacegroup": 14
},
{
"id": "mp-625888",
"created_at": "2022-09-04T14:39:05.383260Z",
"structure_string": "Ba2 H8 O12\n1.0\n3.084265 5.297226 0.000000\n-3.084265 5.297226 0.000000\n0.000000 2.195038 8.550046\nBa H O\n2 8 12\ndirect\n0.137545 0.862455 0.750000 Ba\n0.862455 0.137545 0.250000 Ba\n0.732579 0.598074 0.624389 H\n0.401926 0.267421 0.875611 H\n0.267421 0.401926 0.375611 H\n0.598074 0.732579 0.124389 H\n0.414143 0.332654 0.515507 H\n0.667346 0.585857 0.984493 H\n0.585857 0.667346 0.484493 H\n0.332654 0.414143 0.015507 H\n0.804812 0.930007 0.557278 O\n0.069993 0.195188 0.942722 O\n0.195188 0.069993 0.442722 O\n0.930007 0.804812 0.057278 O\n0.650600 0.979430 0.694262 O\n0.020570 0.349400 0.805738 O\n0.349400 0.020570 0.305738 O\n0.979430 0.650600 0.194262 O\n0.617788 0.561521 0.585738 O\n0.438479 0.382212 0.914262 O\n0.382212 0.438479 0.414262 O\n0.561521 0.617788 0.085738 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 2.821494033121683,
"density_atomic": 0.07874519201315798,
"volume": 279.3821367065039,
"volume_molar": 7.647629786709678,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -120.23999497,
"energy_per_atom": -5.465454316818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.99599497,
"band_gap": 0.0027,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0148912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.167000Z",
"spacegroup": 15
},
{
"id": "mp-625809",
"created_at": "2022-09-04T14:47:19.912570Z",
"structure_string": "Ba2 H8 O12\n1.0\n4.481237 4.186375 0.000000\n-4.481237 4.186375 0.000000\n0.000000 0.504155 6.364415\nBa H O\n2 8 12\ndirect\n0.183990 0.816010 0.750000 Ba\n0.816010 0.183990 0.250000 Ba\n0.019009 0.654401 0.275649 H\n0.345599 0.980991 0.224351 H\n0.980991 0.345599 0.724351 H\n0.654401 0.019009 0.775649 H\n0.649890 0.722330 0.075443 H\n0.277670 0.350110 0.424557 H\n0.350110 0.277670 0.924557 H\n0.722330 0.649890 0.575443 H\n0.952752 0.762250 0.148654 O\n0.237750 0.047248 0.351346 O\n0.047248 0.237750 0.851346 O\n0.762250 0.952752 0.648654 O\n0.774133 0.618402 0.072178 O\n0.381598 0.225867 0.427822 O\n0.225867 0.381598 0.927822 O\n0.618402 0.774133 0.572178 O\n0.902911 0.470930 0.574703 O\n0.529070 0.097089 0.925297 O\n0.097089 0.529070 0.425297 O\n0.470930 0.902911 0.074703 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.301058668765049,
"density_atomic": 0.09212938098295557,
"volume": 238.7946143268901,
"volume_molar": 6.536612637302022,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -113.22805060000002,
"energy_per_atom": -5.146729572727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.2960506,
"band_gap": 2.4825,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022849,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.954000Z",
"spacegroup": 15
},
{
"id": "mp-626015",
"created_at": "2022-09-04T14:42:44.439047Z",
"structure_string": "Ba2 H8 O12\n1.0\n6.377575 0.000000 0.000000\n-0.427819 6.698060 0.000000\n-1.262806 -1.320781 6.546589\nBa H O\n2 8 12\ndirect\n0.162348 0.766014 0.677170 Ba\n0.857100 0.175545 0.222611 Ba\n0.352386 0.981003 0.256162 H\n0.321917 0.317700 0.129078 H\n0.628057 0.741220 0.406300 H\n0.570676 0.957957 0.727897 H\n0.301567 0.341657 0.503241 H\n0.003336 0.246411 0.696188 H\n0.775943 0.108918 0.637247 H\n0.876361 0.695068 0.156389 H\n0.263887 0.030979 0.128040 O\n0.893766 0.764301 0.302539 O\n0.837830 0.822191 0.914369 O\n0.930041 0.114949 0.620262 O\n0.409263 0.201607 0.106447 O\n0.746753 0.639901 0.387019 O\n0.627925 0.867794 0.903543 O\n0.181043 0.414524 0.455240 O\n0.517990 0.045561 0.615445 O\n0.918279 0.473901 0.969825 O\n0.463604 0.888755 0.423255 O\n0.117496 0.470940 0.939324 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 2.8187599099918383,
"density_atomic": 0.0786688852592468,
"volume": 279.65313004627967,
"volume_molar": 7.655047786878552,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -118.60506828,
"energy_per_atom": -5.391139467272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.36106828,
"band_gap": 0.1985,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0360466,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.614000Z",
"spacegroup": 1
},
{
"id": "mp-625964",
"created_at": "2022-09-04T14:40:03.352862Z",
"structure_string": "Ba2 H8 O12\n1.0\n5.249629 0.000000 0.000000\n2.074388 5.682658 0.000000\n0.458409 1.104058 8.607498\nBa H O\n2 8 12\ndirect\n0.842087 0.142562 0.213112 Ba\n0.156547 0.785100 0.790792 Ba\n0.347320 0.241930 0.946669 H\n0.245541 0.490143 0.359045 H\n0.720712 0.711962 0.271242 H\n0.665150 0.738688 0.561064 H\n0.844204 0.347069 0.847488 H\n0.563191 0.532872 0.533703 H\n0.412629 0.283111 0.491819 H\n0.644583 0.636228 0.030401 H\n0.272553 0.991805 0.412673 O\n0.845533 0.752999 0.061092 O\n0.816184 0.972132 0.540165 O\n0.196955 0.166386 0.945308 O\n0.402664 0.947917 0.276976 O\n0.902745 0.633181 0.224125 O\n0.625368 0.068915 0.646528 O\n0.040983 0.308566 0.805553 O\n0.423391 0.409939 0.408506 O\n0.492140 0.557377 0.041879 O\n0.632910 0.596686 0.615057 O\n0.565140 0.369514 0.935759 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.069875114939308,
"density_atomic": 0.08567726975302299,
"volume": 256.7775567944468,
"volume_molar": 7.028866322841151,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -119.5624186,
"energy_per_atom": -5.434655390909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.3184186,
"band_gap": 0.1234999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.001612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.985000Z",
"spacegroup": 1
},
{
"id": "mp-625894",
"created_at": "2022-09-04T14:46:29.384882Z",
"structure_string": "Ba2 H8 O12\n1.0\n4.883124 4.291297 0.000000\n-4.883124 4.291297 0.000000\n0.000000 0.614139 6.430947\nBa H O\n2 8 12\ndirect\n0.169452 0.830548 0.500000 Ba\n0.833936 0.166064 0.000000 Ba\n0.622658 0.615008 0.778836 H\n0.822351 0.663063 0.890241 H\n0.384992 0.377342 0.221164 H\n0.336937 0.177649 0.109759 H\n0.014283 0.411249 0.423293 H\n0.588751 0.985717 0.576707 H\n0.077358 0.638729 0.046556 H\n0.361271 0.922642 0.953444 H\n0.053147 0.812768 0.934995 O\n0.187232 0.946853 0.065005 O\n0.125660 0.206342 0.668765 O\n0.793658 0.874340 0.331235 O\n0.754532 0.560680 0.800636 O\n0.439320 0.245468 0.199364 O\n0.155272 0.410350 0.607704 O\n0.589650 0.844728 0.392296 O\n0.934699 0.447042 0.296645 O\n0.552958 0.065301 0.703355 O\n0.114134 0.497094 0.140610 O\n0.502906 0.885866 0.859390 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 2.9247349767984816,
"density_atomic": 0.0816265477197495,
"volume": 269.5201575293023,
"volume_molar": 7.3776742104492365,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -118.78209253,
"energy_per_atom": -5.399186024090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.53809253,
"band_gap": 0.2549,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2378022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.009000Z",
"spacegroup": 5
},
{
"id": "mp-625909",
"created_at": "2022-09-04T14:47:06.597106Z",
"structure_string": "Ba2 H8 O12\n1.0\n6.121705 0.000000 0.000000\n-0.471171 6.163297 0.000000\n-0.350969 -0.674442 6.588884\nBa H O\n2 8 12\ndirect\n0.163731 0.814311 0.256695 Ba\n0.875187 0.221566 0.809380 Ba\n0.900346 0.674550 0.723725 H\n0.664542 0.056927 0.235483 H\n0.647077 0.746044 0.989049 H\n0.502893 0.070250 0.528121 H\n0.368200 0.279019 0.088650 H\n0.706533 0.691841 0.450673 H\n0.050359 0.367069 0.372348 H\n0.346670 0.948875 0.805734 H\n0.937577 0.769183 0.874870 O\n0.249790 0.001871 0.679893 O\n0.071360 0.236124 0.183847 O\n0.758602 0.997888 0.387376 O\n0.782764 0.649690 0.997582 O\n0.407414 0.165080 0.606424 O\n0.239610 0.373514 0.087707 O\n0.601365 0.808521 0.415562 O\n0.844893 0.540986 0.552711 O\n0.558591 0.106957 0.089012 O\n0.068712 0.478975 0.507945 O\n0.473990 0.895177 0.972424 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ba",
"H",
"O"
],
"chemical_system": "Ba-H-O",
"density": 3.170884443164353,
"density_atomic": 0.08849634321298029,
"volume": 248.59784259168268,
"volume_molar": 6.804960003270165,
"formula_full": "Ba2 H8 O12",
"formula_reduced": "Ba(H2O3)2",
"formula_anonymous": "AB4C6",
"energy": -118.90417652,
"energy_per_atom": -5.404735296363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.66017652,
"band_gap": 2.7803,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0029454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.145000Z",
"spacegroup": 1
}
]
}