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=-decomposes_to&page=10232",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=10230",
"results": [
{
"id": "mp-1111770",
"created_at": "2022-09-04T14:46:38.622583Z",
"structure_string": "K2 Rb1 As1 Cl6\n1.0\n0.000000 5.582514 5.582514\n5.582514 0.000000 5.582514\n5.582514 5.582514 0.000000\nK Rb As Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.775514 0.224486 0.224486 Cl\n0.224486 0.224486 0.775514 Cl\n0.224486 0.775514 0.775514 Cl\n0.224486 0.775514 0.224486 Cl\n0.775514 0.224486 0.775514 Cl\n0.775514 0.775514 0.224486 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"As",
"Cl"
],
"chemical_system": "As-Cl-K-Rb",
"density": 2.1537675133482472,
"density_atomic": 0.02873958824690359,
"volume": 347.95209708953996,
"volume_molar": 20.954165064103957,
"formula_full": "K2 Rb1 As1 Cl6",
"formula_reduced": "K2RbAsCl6",
"formula_anonymous": "ABC2D6",
"energy": -36.3750135,
"energy_per_atom": -3.63750135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.6910135,
"band_gap": 3.4807,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.081000Z",
"spacegroup": 225
},
{
"id": "mp-1100639",
"created_at": "2022-09-04T14:46:38.628408Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.556076 -0.000000 -1.319969\n2.040147 39.502562 0.815814\n-0.084928 0.117036 2.970402\nLi Mn Co O\n9 2 5 16\ndirect\n0.249716 0.062428 0.561859 Li\n0.739856 0.191808 0.671520 Li\n0.257275 0.311578 0.826129 Li\n0.749796 0.436839 0.936431 Li\n0.250623 0.562321 0.063567 Li\n0.749935 0.687771 0.187641 Li\n0.251000 0.811905 0.313906 Li\n0.753125 0.935589 0.441839 Li\n0.000422 0.250031 0.250875 Li\n0.001151 0.999562 0.001864 Mn\n0.496419 0.125223 0.118060 Mn\n0.498840 0.375296 0.372976 Co\n0.001220 0.499679 0.502119 Co\n0.499919 0.625242 0.625079 Co\n0.999872 0.749989 0.749733 Co\n0.502079 0.874187 0.878344 Co\n0.601410 0.028809 0.231628 O\n0.110838 0.152281 0.373957 O\n0.622947 0.282151 0.528045 O\n0.128832 0.403970 0.661634 O\n0.628057 0.528738 0.784853 O\n0.126260 0.654222 0.906743 O\n0.633401 0.778918 0.045721 O\n0.128592 0.903693 0.160877 O\n0.891100 0.096258 0.878457 O\n0.377331 0.218759 0.973421 O\n0.867970 0.347871 0.083811 O\n0.373182 0.470884 0.217247 O\n0.871515 0.596334 0.339365 O\n0.365979 0.721161 0.453118 O\n0.872964 0.845550 0.591478 O\n0.398373 0.970956 0.767703 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.070584203212585,
"density_atomic": 0.10849717901758339,
"volume": 294.9385439303816,
"volume_molar": 5.55050445968188,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -204.5916825,
"energy_per_atom": -6.393490078125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.0736825,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0538736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.681000Z",
"spacegroup": 8
},
{
"id": "mp-1190837",
"created_at": "2022-09-04T14:46:39.628798Z",
"structure_string": "As2 C4 O4 F12\n1.0\n5.735295 0.000000 0.000000\n-2.391079 6.813555 0.000000\n-2.022290 -3.008943 9.152290\nAs C O F\n2 4 4 12\ndirect\n0.818145 0.929330 0.866983 As\n0.181855 0.070670 0.133017 As\n0.879289 0.760793 0.631700 C\n0.120711 0.239207 0.368300 C\n0.820268 0.184085 0.800828 C\n0.179732 0.815915 0.199172 C\n0.857279 0.056550 0.061889 O\n0.142721 0.943450 0.938111 O\n0.552173 0.712647 0.801082 O\n0.447827 0.287353 0.198918 O\n0.905633 0.588525 0.643375 F\n0.094367 0.411475 0.356625 F\n0.098691 0.897801 0.625672 F\n0.901309 0.102199 0.374328 F\n0.680018 0.723338 0.517933 F\n0.319982 0.276662 0.482067 F\n0.762294 0.138638 0.654255 F\n0.237706 0.861362 0.345745 F\n0.640697 0.241482 0.844883 F\n0.359303 0.758518 0.155117 F\n0.055893 0.338719 0.864329 F\n0.944107 0.661281 0.135671 F\n",
"nsites": 22,
"nelements": 4,
"elements": [
"As",
"C",
"O",
"F"
],
"chemical_system": "As-C-F-O",
"density": 2.274394050946328,
"density_atomic": 0.06151250041653386,
"volume": 357.6508815448291,
"volume_molar": 9.79010887091385,
"formula_full": "As2 C4 O4 F12",
"formula_reduced": "AsC2(OF3)2",
"formula_anonymous": "AB2C2D6",
"energy": -123.00763151,
"energy_per_atom": -5.591255977727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.71563151,
"band_gap": 1.1157,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9965546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.906000Z",
"spacegroup": 2
},
{
"id": "mp-783909",
"created_at": "2022-09-04T14:46:38.528386Z",
"structure_string": "Li8 Mn4 Si4 O16\n1.0\n11.010154 0.000000 0.000000\n0.000000 5.135801 0.000000\n0.000000 5.015875 6.375009\nLi Mn Si O\n8 4 4 16\ndirect\n0.660794 0.688417 0.501365 Li\n0.427452 0.466252 0.736728 Li\n0.927452 0.533748 0.763272 Li\n0.160794 0.311583 0.998635 Li\n0.839206 0.688417 0.001365 Li\n0.072548 0.466252 0.236728 Li\n0.572548 0.533748 0.263272 Li\n0.339206 0.311583 0.498635 Li\n0.835213 0.198947 0.496672 Mn\n0.335213 0.801053 0.003328 Mn\n0.664787 0.198947 0.996672 Mn\n0.164787 0.801053 0.503328 Mn\n0.086382 0.057755 0.752516 Si\n0.586382 0.942245 0.747484 Si\n0.413618 0.057755 0.252516 Si\n0.913618 0.942245 0.247484 Si\n0.159549 0.180706 0.535470 O\n0.657045 0.262703 0.538045 O\n0.446509 0.059276 0.744556 O\n0.085846 0.372799 0.759858 O\n0.585846 0.627201 0.740142 O\n0.946509 0.940724 0.755444 O\n0.157045 0.737297 0.961955 O\n0.659549 0.819294 0.964530 O\n0.340451 0.180706 0.035470 O\n0.842955 0.262703 0.038045 O\n0.053491 0.059276 0.244556 O\n0.414154 0.372799 0.259858 O\n0.914154 0.627201 0.240142 O\n0.553491 0.940724 0.255444 O\n0.342955 0.737297 0.461955 O\n0.840451 0.819294 0.464530 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.964771576562461,
"density_atomic": 0.08877028108543839,
"volume": 360.4810034250211,
"volume_molar": 6.783960449785997,
"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
"formula_anonymous": "ABC2D4",
"energy": -238.58614959,
"energy_per_atom": -7.4558171746875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -220.92214959,
"band_gap": 2.5844000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9981471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.187000Z",
"spacegroup": 14
},
{
"id": "mp-1372476",
"created_at": "2022-09-04T14:46:38.545619Z",
"structure_string": "Mg2 V4 S10\n1.0\n3.921101 0.000000 0.000000\n0.000000 5.982388 0.000000\n0.000000 0.000000 14.381710\nMg V S\n2 4 10\ndirect\n0.500000 0.634475 0.000000 Mg\n0.000000 0.365525 0.500000 Mg\n0.000000 0.082580 0.847662 V\n0.500000 0.917420 0.652338 V\n0.500000 0.917420 0.347662 V\n0.000000 0.082580 0.152338 V\n0.500000 0.073663 0.500000 S\n0.000000 0.926337 0.000000 S\n0.500000 0.880568 0.819599 S\n0.000000 0.119432 0.680401 S\n0.500000 0.880568 0.180401 S\n0.000000 0.119432 0.319599 S\n0.000000 0.423463 0.109565 S\n0.500000 0.576537 0.390435 S\n0.500000 0.576537 0.609565 S\n0.000000 0.423463 0.890435 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"V",
"S"
],
"chemical_system": "Mg-S-V",
"density": 2.820527200531629,
"density_atomic": 0.04742713056616651,
"volume": 337.35964645126677,
"volume_molar": 12.697670485458518,
"formula_full": "Mg2 V4 S10",
"formula_reduced": "MgV2S5",
"formula_anonymous": "AB2C5",
"energy": -97.86265291,
"energy_per_atom": -6.116415806875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.83265291,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.424000Z",
"spacegroup": 59
},
{
"id": "mp-772502",
"created_at": "2022-09-04T14:46:38.574742Z",
"structure_string": "Li8 Fe8 Si16 O48\n1.0\n5.242964 0.000000 0.000000\n-0.001445 9.072040 0.000000\n-0.064749 -0.002268 18.465244\nLi Fe Si O\n8 8 16 48\ndirect\n0.619285 0.001317 0.875774 Li\n0.117914 0.500500 0.876142 Li\n0.119181 0.342577 0.625977 Li\n0.118761 0.011017 0.623719 Li\n0.380256 0.510329 0.376811 Li\n0.381465 0.843251 0.375388 Li\n0.380207 0.353943 0.124524 Li\n0.881622 0.148410 0.124604 Li\n0.612786 0.641749 0.874735 Fe\n0.113499 0.859657 0.874844 Fe\n0.615222 0.132235 0.625593 Fe\n0.622854 0.487071 0.625779 Fe\n0.877474 0.987962 0.375146 Fe\n0.884437 0.632908 0.376732 Fe\n0.377854 0.019204 0.124458 Fe\n0.875455 0.482794 0.124369 Fe\n0.707825 0.338558 0.972420 Si\n0.208007 0.161813 0.972513 Si\n0.439727 0.338360 0.774905 Si\n0.934203 0.159012 0.772748 Si\n0.427629 0.840530 0.727059 Si\n0.928420 0.665231 0.726224 Si\n0.711903 0.836885 0.526927 Si\n0.210419 0.666443 0.526265 Si\n0.788479 0.336824 0.473682 Si\n0.290278 0.166474 0.474349 Si\n0.070798 0.343148 0.273293 Si\n0.569587 0.162640 0.274204 Si\n0.075376 0.837901 0.226338 Si\n0.580342 0.658883 0.228200 Si\n0.785462 0.831653 0.026107 Si\n0.285034 0.668193 0.025975 Si\n0.415288 0.290402 0.948268 O\n0.916162 0.210308 0.948396 O\n0.792128 0.831665 0.936245 O\n0.291342 0.668021 0.936044 O\n0.786140 0.490731 0.931202 O\n0.287556 0.009646 0.931721 O\n0.437456 0.830255 0.816485 O\n0.934565 0.670270 0.815648 O\n0.945786 0.996223 0.810060 O\n0.443251 0.503379 0.809532 O\n0.667675 0.230949 0.805379 O\n0.166307 0.267657 0.800233 O\n0.160709 0.768164 0.696495 O\n0.655912 0.734085 0.694947 O\n0.920700 0.503685 0.687876 O\n0.437449 0.004440 0.692885 O\n0.452871 0.337574 0.684948 O\n0.926197 0.157711 0.684221 O\n0.797119 0.989199 0.565787 O\n0.321377 0.524570 0.570654 O\n0.776533 0.338925 0.563583 O\n0.309666 0.152383 0.562549 O\n0.411868 0.801628 0.546934 O\n0.912545 0.704332 0.554058 O\n0.088290 0.301332 0.453469 O\n0.587813 0.204522 0.446366 O\n0.725036 0.838180 0.437118 O\n0.192066 0.653049 0.438242 O\n0.701819 0.488706 0.434901 O\n0.178977 0.025003 0.429984 O\n0.050834 0.839173 0.315262 O\n0.577101 0.658524 0.316148 O\n0.576696 0.003501 0.315389 O\n0.062155 0.504993 0.310333 O\n0.339230 0.269440 0.302190 O\n0.843692 0.232721 0.303733 O\n0.346780 0.765518 0.199327 O\n0.846321 0.732335 0.194352 O\n0.581105 0.500748 0.187190 O\n0.084297 0.998489 0.187791 O\n0.060227 0.346334 0.184854 O\n0.563363 0.152909 0.185816 O\n0.673235 0.975830 0.066741 O\n0.172330 0.524409 0.066422 O\n0.706033 0.348462 0.061136 O\n0.206341 0.151711 0.061351 O\n0.089350 0.805385 0.051023 O\n0.588542 0.695055 0.050908 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 3.2512212171176786,
"density_atomic": 0.09108630902394367,
"volume": 878.287866280437,
"volume_molar": 6.611466448176062,
"formula_full": "Li8 Fe8 Si16 O48",
"formula_reduced": "LiFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -625.04315408,
"energy_per_atom": -7.8130394260000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.01915408,
"band_gap": 2.6008000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.000299,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.679000Z",
"spacegroup": 1
},
{
"id": "mp-1200218",
"created_at": "2022-09-04T14:46:38.639542Z",
"structure_string": "K4 Fe6 P8 H8 O32\n1.0\n0.000000 -8.378971 0.000000\n-9.191687 0.000000 1.453137\n0.030964 0.000000 -9.402612\nK Fe P H O\n4 6 8 8 32\ndirect\n0.774688 0.428579 0.018410 K\n0.274688 0.571421 0.481590 K\n0.225312 0.571421 0.981590 K\n0.725312 0.428579 0.518410 K\n0.360038 0.135218 0.995742 Fe\n0.860038 0.864782 0.504258 Fe\n0.639962 0.864782 0.004258 Fe\n0.139962 0.135218 0.495742 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.803395 0.100150 0.289340 P\n0.303395 0.899850 0.210660 P\n0.196605 0.899850 0.710660 P\n0.696605 0.100150 0.789340 P\n0.061856 0.303784 0.233386 P\n0.561856 0.696216 0.266614 P\n0.938144 0.696216 0.766614 P\n0.438144 0.303784 0.733386 P\n0.536157 0.216477 0.229708 H\n0.036157 0.783523 0.270292 H\n0.463843 0.783523 0.770292 H\n0.963843 0.216477 0.729708 H\n0.488812 0.375593 0.204170 H\n0.988812 0.624407 0.295830 H\n0.511188 0.624407 0.795830 H\n0.011188 0.375593 0.704170 H\n0.150781 0.305925 0.375681 O\n0.650781 0.694075 0.124319 O\n0.849219 0.694075 0.624319 O\n0.349219 0.305925 0.875681 O\n0.874062 0.257954 0.264076 O\n0.374062 0.742046 0.235924 O\n0.125938 0.742046 0.735924 O\n0.625938 0.257954 0.764076 O\n0.639098 0.135223 0.355242 O\n0.139098 0.864777 0.144758 O\n0.360902 0.864777 0.644758 O\n0.860902 0.135223 0.855242 O\n0.800652 0.007317 0.137309 O\n0.300652 0.992683 0.362691 O\n0.199348 0.992683 0.862691 O\n0.699348 0.007317 0.637309 O\n0.121775 0.186012 0.111058 O\n0.621775 0.813988 0.388942 O\n0.878225 0.813988 0.888942 O\n0.378225 0.186012 0.611058 O\n0.420187 0.960561 0.109768 O\n0.920187 0.039439 0.390232 O\n0.579813 0.039439 0.890232 O\n0.079813 0.960561 0.609768 O\n0.043947 0.453818 0.190314 O\n0.543947 0.546182 0.309686 O\n0.956053 0.546182 0.809686 O\n0.456053 0.453818 0.690314 O\n0.497068 0.273159 0.154629 O\n0.997068 0.726841 0.345371 O\n0.502932 0.726841 0.845371 O\n0.002932 0.273159 0.654629 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"K",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-K-O-P",
"density": 2.889144142039941,
"density_atomic": 0.08013453564004713,
"volume": 723.7828176920834,
"volume_molar": 7.515037944501975,
"formula_full": "K4 Fe6 P8 H8 O32",
"formula_reduced": "K2Fe3P4(HO4)4",
"formula_anonymous": "A2B3C4D4E16",
"energy": -413.91441929,
"energy_per_atom": -7.136455505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.39441929,
"band_gap": 3.6361,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9989205,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.412000Z",
"spacegroup": 14
},
{
"id": "mp-1080204",
"created_at": "2022-09-04T14:46:38.721047Z",
"structure_string": "Mn12 N16\n1.0\n9.850387 0.000000 0.000000\n0.000000 5.727734 0.000000\n0.000000 0.000000 4.681156\nMn N\n12 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.757525 0.250000 0.505417 Mn\n0.257525 0.250000 0.994583 Mn\n0.242475 0.750000 0.494583 Mn\n0.742475 0.750000 0.005417 Mn\n0.587350 0.250000 0.095946 Mn\n0.087350 0.250000 0.404054 Mn\n0.412650 0.750000 0.904054 Mn\n0.912650 0.750000 0.595946 Mn\n0.586377 0.250000 0.717363 N\n0.086377 0.250000 0.782637 N\n0.413623 0.750000 0.282637 N\n0.913623 0.750000 0.217363 N\n0.921553 0.250000 0.250060 N\n0.421553 0.250000 0.249940 N\n0.078447 0.750000 0.749940 N\n0.578447 0.750000 0.750060 N\n0.667801 0.004022 0.260311 N\n0.167801 0.495978 0.239689 N\n0.332199 0.504022 0.739689 N\n0.832199 0.995978 0.760311 N\n0.332199 0.995978 0.739689 N\n0.832199 0.504022 0.760311 N\n0.667801 0.495978 0.260311 N\n0.167801 0.004022 0.239689 N\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Mn",
"N"
],
"chemical_system": "Mn-N",
"density": 5.55391741421488,
"density_atomic": 0.10601535768068962,
"volume": 264.11267775310364,
"volume_molar": 5.680441864034681,
"formula_full": "Mn12 N16",
"formula_reduced": "Mn3N4",
"formula_anonymous": "A3B4",
"energy": -252.6681215,
"energy_per_atom": -9.023861482142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -246.8921215,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.3139382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:47.343000Z",
"spacegroup": 62
},
{
"id": "mp-1039531",
"created_at": "2022-09-04T14:46:38.728450Z",
"structure_string": "Ca4 Mg2\n1.0\n1.852767 6.977367 0.000000\n-1.852767 6.977367 0.000000\n0.000000 2.010144 8.274782\nCa Mg\n4 2\ndirect\n0.007498 0.007498 0.009184 Ca\n0.335322 0.335322 0.344716 Ca\n0.653322 0.653322 0.653934 Ca\n0.280248 0.280248 0.939028 Ca\n0.613497 0.613497 0.275621 Mg\n0.943446 0.943446 0.610851 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.62156492448412,
"density_atomic": 0.02804479824076971,
"volume": 213.94341825849148,
"volume_molar": 21.473289657136498,
"formula_full": "Ca4 Mg2",
"formula_reduced": "Ca2Mg",
"formula_anonymous": "AB2",
"energy": -11.01942539,
"energy_per_atom": -1.8365708983333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.01942539,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.136000Z",
"spacegroup": 8
},
{
"id": "mp-1227728",
"created_at": "2022-09-04T14:46:39.070882Z",
"structure_string": "Ba1 Sr3 Yb2 Re2 O12\n1.0\n9.773533 -2.944296 0.000000\n9.773533 2.944296 0.000000\n8.886558 0.000000 5.021944\nBa Sr Yb Re O\n1 3 2 2 12\ndirect\n0.375024 0.375024 0.375024 Ba\n0.874999 0.874999 0.874999 Sr\n0.125183 0.125183 0.125183 Sr\n0.624815 0.624815 0.624815 Sr\n0.750118 0.750118 0.750118 Yb\n0.249887 0.249887 0.249887 Yb\n0.999783 0.999783 0.999783 Re\n0.500227 0.500227 0.500227 Re\n0.348001 0.883929 0.883929 O\n0.848643 0.383859 0.383859 O\n0.617059 0.150822 0.617059 O\n0.115145 0.652515 0.115145 O\n0.883929 0.883929 0.348001 O\n0.383859 0.383859 0.848643 O\n0.150822 0.617059 0.617059 O\n0.652515 0.115145 0.115145 O\n0.883929 0.348001 0.883929 O\n0.383859 0.848643 0.383859 O\n0.617059 0.617059 0.150822 O\n0.115145 0.115145 0.652515 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Yb",
"Re",
"O"
],
"chemical_system": "Ba-O-Re-Sr-Yb",
"density": 7.530239716791896,
"density_atomic": 0.06919824527923682,
"volume": 289.02466990736065,
"volume_molar": 8.70273622647331,
"formula_full": "Ba1 Sr3 Yb2 Re2 O12",
"formula_reduced": "BaSr3Yb2(ReO6)2",
"formula_anonymous": "AB2C2D3E12",
"energy": -153.50129557,
"energy_per_atom": -7.6750647784999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.25729557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2125601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.903000Z",
"spacegroup": 160
},
{
"id": "mp-1039164",
"created_at": "2022-09-04T14:46:39.165987Z",
"structure_string": "Mg2 Cd2\n1.0\n3.184373 0.000000 0.000000\n0.000000 5.242427 0.000000\n0.000000 0.000000 5.303635\nMg Cd\n2 2\ndirect\n0.000000 0.000000 0.086029 Mg\n0.500000 0.500000 0.913971 Mg\n0.500000 0.000000 0.594491 Cd\n0.000000 0.500000 0.405509 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mg",
"Cd"
],
"chemical_system": "Cd-Mg",
"density": 5.1282416784940255,
"density_atomic": 0.045178315997925905,
"volume": 88.53804998361684,
"volume_molar": 13.32971499043141,
"formula_full": "Mg2 Cd2",
"formula_reduced": "MgCd",
"formula_anonymous": "AB",
"energy": -5.28208382,
"energy_per_atom": -1.320520955,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.28208382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.358000Z",
"spacegroup": 59
},
{
"id": "mp-554994",
"created_at": "2022-09-04T14:46:39.788443Z",
"structure_string": "Ta2 Tl3 Cu3 S8\n1.0\n2.792253 9.915828 0.000000\n-2.792253 9.915828 0.000000\n0.000000 0.833056 7.395494\nTa Tl Cu S\n2 3 3 8\ndirect\n0.859013 0.400695 0.310273 Ta\n0.599305 0.140987 0.689727 Ta\n0.322101 0.311599 0.212213 Tl\n0.688401 0.677899 0.787787 Tl\n0.987807 0.012193 0.000000 Tl\n0.731593 0.268407 0.500000 Cu\n0.354761 0.896176 0.319666 Cu\n0.103824 0.645239 0.680334 Cu\n0.262404 0.306186 0.628388 S\n0.055368 0.131997 0.559858 S\n0.693814 0.737596 0.371612 S\n0.147644 0.179454 0.073973 S\n0.868003 0.944632 0.440142 S\n0.456704 0.465114 0.752889 S\n0.534886 0.543296 0.247111 S\n0.820546 0.852356 0.926027 S\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Ta",
"Tl",
"Cu",
"S"
],
"chemical_system": "Cu-S-Ta-Tl",
"density": 5.766734454878364,
"density_atomic": 0.03906960737234572,
"volume": 409.5254873568331,
"volume_molar": 15.413875810440308,
"formula_full": "Ta2 Tl3 Cu3 S8",
"formula_reduced": "Ta2Tl3Cu3S8",
"formula_anonymous": "A2B3C3D8",
"energy": -90.79592752,
"energy_per_atom": -5.67474547,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.77192752,
"band_gap": 1.8183,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021774,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.855000Z",
"spacegroup": 5
}
]
}