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=created_at&page=121",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=created_at&page=119",
"results": [
{
"id": "mp-756262",
"created_at": "2022-09-04T14:39:09.329734Z",
"structure_string": "K4 Li16 Cr4 O20\n1.0\n-0.980029 2.655811 4.841448\n-7.338310 -5.825011 -0.168797\n8.285357 -3.135196 5.240562\nK Li Cr O\n4 16 4 20\ndirect\n0.526078 0.916466 0.329261 K\n0.026077 0.416513 0.829253 K\n0.973959 0.583471 0.170714 K\n0.473970 0.083528 0.670747 K\n0.338723 0.778735 0.863687 Li\n0.838701 0.278752 0.363697 Li\n0.161289 0.721263 0.636310 Li\n0.661286 0.221260 0.136299 Li\n0.606696 0.939560 0.064295 Li\n0.106719 0.439570 0.564303 Li\n0.893279 0.560435 0.435702 Li\n0.393300 0.060441 0.935697 Li\n0.363987 0.265199 0.352110 Li\n0.863972 0.765178 0.852105 Li\n0.136027 0.234818 0.147887 Li\n0.636018 0.734796 0.647891 Li\n0.528171 0.650236 0.025452 Li\n0.028181 0.150241 0.525449 Li\n0.971819 0.849758 0.474546 Li\n0.471829 0.349760 0.974550 Li\n0.570960 0.438620 0.658977 Cr\n0.429011 0.561383 0.341121 Cr\n0.070958 0.938633 0.158924 Cr\n0.929044 0.061393 0.841067 Cr\n0.367772 0.591405 0.679006 O\n0.867754 0.091412 0.179018 O\n0.132238 0.908592 0.820976 O\n0.632242 0.408603 0.320994 O\n0.337276 0.086574 0.146765 O\n0.837265 0.586545 0.646737 O\n0.162702 0.413429 0.353250 O\n0.662721 0.913432 0.853229 O\n0.288295 0.784671 0.056693 O\n0.788312 0.284649 0.556678 O\n0.211679 0.715340 0.443313 O\n0.711704 0.215336 0.943318 O\n0.331697 0.284048 0.554245 O\n0.831748 0.784058 0.054267 O\n0.168264 0.215939 0.945733 O\n0.668246 0.715946 0.445743 O\n0.039386 0.950933 0.331849 O\n0.539437 0.450942 0.831769 O\n0.460598 0.549070 0.168219 O\n0.960611 0.049069 0.668152 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"K",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-K-Li-O",
"density": 2.787134418932314,
"density_atomic": 0.09284619564274711,
"volume": 473.9020236144394,
"volume_molar": 6.486147028761359,
"formula_full": "K4 Li16 Cr4 O20",
"formula_reduced": "KLi4CrO5",
"formula_anonymous": "ABC4D5",
"energy": -262.21472073,
"energy_per_atom": -5.959425471136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.47872073,
"band_gap": 1.0179,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.621000Z",
"spacegroup": 2
},
{
"id": "mp-754371",
"created_at": "2022-09-04T14:39:09.336439Z",
"structure_string": "Mn6 O7 F5\n1.0\n4.697247 0.000000 0.000000\n0.152869 5.580207 0.000000\n0.190242 0.546353 7.729421\nMn O F\n6 7 5\ndirect\n0.458941 0.487059 0.005909 Mn\n0.515751 0.844994 0.675007 Mn\n0.542946 0.177834 0.327733 Mn\n0.992480 0.323775 0.667722 Mn\n0.989833 0.658953 0.336702 Mn\n0.999080 0.007187 0.985726 Mn\n0.810331 0.376680 0.446459 O\n0.811236 0.035239 0.765281 O\n0.697772 0.207328 0.094961 O\n0.695677 0.874860 0.435303 O\n0.307372 0.460208 0.238356 O\n0.303945 0.794034 0.900852 O\n0.184682 0.285663 0.889685 O\n0.803693 0.712732 0.086715 F\n0.688348 0.523734 0.781576 F\n0.305864 0.141042 0.550071 F\n0.206340 0.628429 0.584275 F\n0.185710 0.960250 0.227666 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.398171041092158,
"density_atomic": 0.08884476338508146,
"volume": 202.6005733391655,
"volume_molar": 6.77827317058421,
"formula_full": "Mn6 O7 F5",
"formula_reduced": "Mn6O7F5",
"formula_anonymous": "A5B6C7",
"energy": -139.10911898,
"energy_per_atom": -7.728284387777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.98211898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0019501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.082000Z",
"spacegroup": 1
},
{
"id": "mp-630773",
"created_at": "2022-09-04T14:39:09.336969Z",
"structure_string": "Cd2 In2 Ga2 S8\n1.0\n1.956869 -3.389396 0.000000\n1.956869 3.389396 0.000000\n0.000000 0.000000 25.361872\nCd In Ga S\n2 2 2 8\ndirect\n0.000000 0.000000 0.246083 Cd\n0.000000 0.000000 0.753917 Cd\n0.666667 0.333333 0.397494 In\n0.333333 0.666667 0.602506 In\n0.666667 0.333333 0.897703 Ga\n0.333333 0.666667 0.102297 Ga\n0.666667 0.333333 0.557469 S\n0.333333 0.666667 0.697082 S\n0.666667 0.333333 0.065584 S\n0.333333 0.666667 0.442531 S\n0.666667 0.333333 0.810380 S\n0.666667 0.333333 0.302918 S\n0.333333 0.666667 0.189620 S\n0.333333 0.666667 0.934416 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cd",
"In",
"Ga",
"S"
],
"chemical_system": "Cd-Ga-In-S",
"density": 4.197485818326552,
"density_atomic": 0.041613348897399975,
"volume": 336.4305053774398,
"volume_molar": 14.47165613814914,
"formula_full": "Cd2 In2 Ga2 S8",
"formula_reduced": "CdInGaS4",
"formula_anonymous": "ABCD4",
"energy": -58.27086338,
"energy_per_atom": -4.162204527142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.24686338,
"band_gap": 0.2643,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.973000Z",
"spacegroup": 164
},
{
"id": "mp-1238818",
"created_at": "2022-09-04T14:39:09.338528Z",
"structure_string": "Ti6\n1.0\n-1.464038 -2.535788 0.000000\n-1.464039 2.535788 0.000000\n0.000000 0.000000 -28.087341\nTi\n6\ndirect\n0.666667 0.333333 0.704382 Ti\n0.333333 0.666667 0.626464 Ti\n0.666667 0.333333 0.540896 Ti\n0.333333 0.666667 0.459104 Ti\n0.666667 0.333333 0.373536 Ti\n0.333333 0.666667 0.295618 Ti\n",
"nsites": 6,
"nelements": 1,
"elements": [
"Ti"
],
"chemical_system": "Ti",
"density": 2.2868121704973263,
"density_atomic": 0.02877035282590335,
"volume": 208.54801594917902,
"volume_molar": 20.93175845441135,
"formula_full": "Ti6",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy": -45.51110526,
"energy_per_atom": -7.58518421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.51110526,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.609971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.168000Z",
"spacegroup": 164
},
{
"id": "mp-1079839",
"created_at": "2022-09-04T14:39:09.339802Z",
"structure_string": "Ba2 Gd1 Mo1 O6\n1.0\n6.042211 0.000000 0.000000\n-0.070501 6.053429 0.000000\n-2.981399 -3.025346 4.319797\nBa Gd Mo O\n2 1 1 6\ndirect\n0.253282 0.751691 0.502665 Ba\n0.746718 0.248309 0.497335 Ba\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.000000 Mo\n0.723704 0.734774 0.473645 O\n0.276296 0.265226 0.526355 O\n0.758929 0.286926 0.008942 O\n0.241071 0.713074 0.991058 O\n0.713376 0.759968 0.013044 O\n0.286624 0.240032 0.986956 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Gd",
"Mo",
"O"
],
"chemical_system": "Ba-Gd-Mo-O",
"density": 6.556346761178886,
"density_atomic": 0.06329061580627661,
"volume": 158.00130671201794,
"volume_molar": 9.51506109283705,
"formula_full": "Ba2 Gd1 Mo1 O6",
"formula_reduced": "Ba2GdMoO6",
"formula_anonymous": "ABC2D6",
"energy": -88.85329847999999,
"energy_per_atom": -8.885329848,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.52929848,
"band_gap": 0.9083,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0007546,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.636000Z",
"spacegroup": 2
},
{
"id": "mp-1212992",
"created_at": "2022-09-04T14:39:09.339893Z",
"structure_string": "Eu4 Zn2 Pt2 O12\n1.0\n5.796622 0.000000 0.000000\n0.000000 5.534341 0.000000\n0.000000 5.514362 7.833377\nEu Zn Pt O\n4 2 2 12\ndirect\n0.062867 0.731283 0.752804 Eu\n0.937133 0.268717 0.247196 Eu\n0.562867 0.268717 0.747196 Eu\n0.437133 0.731283 0.252804 Eu\n0.500000 0.500000 0.000000 Zn\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n0.462848 0.856310 0.747165 O\n0.537152 0.143690 0.252835 O\n0.962848 0.143690 0.752835 O\n0.037152 0.856310 0.247165 O\n0.792895 0.756277 0.555653 O\n0.207105 0.243723 0.444347 O\n0.292895 0.243723 0.944347 O\n0.707105 0.756277 0.055653 O\n0.307908 0.651431 0.547934 O\n0.692092 0.348569 0.452066 O\n0.807908 0.348569 0.952066 O\n0.192092 0.651431 0.047934 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Eu",
"Zn",
"Pt",
"O"
],
"chemical_system": "Eu-O-Pt-Zn",
"density": 8.727858087282518,
"density_atomic": 0.07958662196526535,
"volume": 251.2985160838811,
"volume_molar": 7.566775183181281,
"formula_full": "Eu4 Zn2 Pt2 O12",
"formula_reduced": "Eu2ZnPtO6",
"formula_anonymous": "ABC2D6",
"energy": -160.87780223,
"energy_per_atom": -8.0438901115,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.63380223,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.941000Z",
"spacegroup": 14
},
{
"id": "mp-1196049",
"created_at": "2022-09-04T14:39:09.342349Z",
"structure_string": "V12 H4 Pb8 Se6 O52\n1.0\n7.238899 0.000000 0.000000\n-0.562607 -7.373124 0.000000\n-2.995685 0.073212 -21.770505\nV H Pb Se O\n12 4 8 6 52\ndirect\n0.921410 0.701656 0.304617 V\n0.078590 0.298344 0.695383 V\n0.129668 0.697510 0.189911 V\n0.870332 0.302490 0.810089 V\n0.877815 0.322769 0.390931 V\n0.122185 0.677231 0.609069 V\n0.959227 0.328211 0.105578 V\n0.040773 0.671789 0.894422 V\n0.423102 0.637125 0.309541 V\n0.576898 0.362875 0.690459 V\n0.619661 0.640397 0.187501 V\n0.380339 0.359603 0.812499 V\n0.637012 0.186379 0.260710 H\n0.362988 0.813621 0.739290 H\n0.418845 0.132659 0.249941 H\n0.581155 0.867341 0.750059 H\n0.463661 0.117167 0.118662 Pb\n0.536339 0.882833 0.881338 Pb\n0.359280 0.114612 0.389188 Pb\n0.640720 0.885388 0.610812 Pb\n0.161549 0.165627 0.952042 Pb\n0.838451 0.834373 0.047958 Pb\n0.803088 0.823998 0.446740 Pb\n0.196912 0.176002 0.553260 Pb\n0.671145 0.315627 0.975438 Se\n0.328855 0.684373 0.024562 Se\n0.302890 0.672899 0.475750 Se\n0.697110 0.327101 0.524250 Se\n0.002033 0.182121 0.248875 Se\n0.997967 0.817879 0.751125 Se\n0.482441 0.799139 0.365506 O\n0.517559 0.200861 0.634494 O\n0.807760 0.138889 0.110703 O\n0.192240 0.861111 0.889297 O\n0.476866 0.248826 0.010396 O\n0.523134 0.751174 0.989604 O\n0.589607 0.796948 0.129131 O\n0.410393 0.203052 0.870869 O\n0.780027 0.117696 0.971803 O\n0.219973 0.882304 0.028197 O\n0.529074 0.745256 0.506815 O\n0.470926 0.254744 0.493185 O\n0.213875 0.560849 0.539151 O\n0.786125 0.439151 0.460849 O\n0.172439 0.911485 0.170921 O\n0.827561 0.088515 0.829079 O\n0.134145 0.251243 0.072778 O\n0.865855 0.748757 0.927222 O\n0.704844 0.153079 0.386529 O\n0.295156 0.846921 0.613471 O\n0.626135 0.438149 0.155526 O\n0.373865 0.561851 0.844474 O\n0.928209 0.913663 0.328269 O\n0.071791 0.086337 0.671731 O\n0.071022 0.239002 0.428281 O\n0.928978 0.760998 0.571719 O\n0.189844 0.870685 0.470284 O\n0.810156 0.129315 0.529716 O\n0.883506 0.705418 0.213623 O\n0.116494 0.294582 0.786377 O\n0.659810 0.641242 0.279803 O\n0.340190 0.358758 0.720197 O\n0.916045 0.323158 0.302221 O\n0.083955 0.676842 0.697779 O\n0.047955 0.350856 0.193732 O\n0.952045 0.649144 0.806268 O\n0.812890 0.436892 0.037454 O\n0.187110 0.563108 0.962546 O\n0.222729 0.154971 0.281329 O\n0.777271 0.845029 0.718671 O\n0.921930 0.585831 0.376009 O\n0.078070 0.414169 0.623991 O\n0.045822 0.597346 0.117673 O\n0.954178 0.402654 0.882327 O\n0.164913 0.682561 0.285080 O\n0.835087 0.317439 0.714920 O\n0.375056 0.626145 0.212384 O\n0.624944 0.373855 0.787616 O\n0.418888 0.441288 0.346495 O\n0.581112 0.558712 0.653505 O\n0.540500 0.105745 0.236657 O\n0.459500 0.894255 0.763343 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"V",
"H",
"Pb",
"Se",
"O"
],
"chemical_system": "H-O-Pb-Se-V",
"density": 5.114189348996087,
"density_atomic": 0.07057019118846637,
"volume": 1161.9636934383375,
"volume_molar": 8.533547463286778,
"formula_full": "V12 H4 Pb8 Se6 O52",
"formula_reduced": "V6H2Pb4Se3O26",
"formula_anonymous": "A2B3C4D6E26",
"energy": -586.40395389,
"energy_per_atom": -7.151267730365854,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.27995389,
"band_gap": 2.2265,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.715000Z",
"spacegroup": 2
},
{
"id": "mp-1219127",
"created_at": "2022-09-04T14:39:09.342429Z",
"structure_string": "Re3 Hg1 O9\n1.0\n3.719872 -6.443008 0.000000\n3.719872 6.443008 0.000000\n0.000000 0.000000 3.789363\nRe Hg O\n3 1 9\ndirect\n0.500000 0.500000 0.496250 Re\n0.500000 0.000000 0.496250 Re\n0.000000 0.500000 0.496250 Re\n0.000000 0.000000 0.744036 Hg\n0.574810 0.787405 0.501667 O\n0.212595 0.787405 0.501667 O\n0.212595 0.425190 0.501667 O\n0.787405 0.574810 0.501667 O\n0.787405 0.212595 0.501667 O\n0.425190 0.212595 0.501667 O\n0.500000 0.500000 0.998403 O\n0.500000 0.000000 0.998403 O\n0.000000 0.500000 0.998403 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Re",
"Hg",
"O"
],
"chemical_system": "Hg-O-Re",
"density": 8.257010681031037,
"density_atomic": 0.07156991140636096,
"volume": 181.64057694843802,
"volume_molar": 8.414347093162347,
"formula_full": "Re3 Hg1 O9",
"formula_reduced": "Re3HgO9",
"formula_anonymous": "AB3C9",
"energy": -106.68709585,
"energy_per_atom": -8.206699680769232,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.50409585,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0978909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.522000Z",
"spacegroup": 183
},
{
"id": "mp-864770",
"created_at": "2022-09-04T14:39:09.347298Z",
"structure_string": "Ta2 Mo1 Os1\n1.0\n0.000000 3.206855 3.206855\n3.206855 0.000000 3.206855\n3.206855 3.206855 0.000000\nTa Mo Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ta\n0.750000 0.750000 0.750000 Ta\n0.500000 0.500000 0.500000 Mo\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Mo",
"Os"
],
"chemical_system": "Mo-Os-Ta",
"density": 16.315493248518685,
"density_atomic": 0.060644584552878536,
"volume": 65.95807407192696,
"volume_molar": 9.930220157991263,
"formula_full": "Ta2 Mo1 Os1",
"formula_reduced": "Ta2MoOs",
"formula_anonymous": "ABC2",
"energy": -47.35538808,
"energy_per_atom": -11.83884702,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.35538808,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007842,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.676000Z",
"spacegroup": 225
},
{
"id": "mp-1096473",
"created_at": "2022-09-04T14:39:09.348734Z",
"structure_string": "Ti1 Mn1 Ir2\n1.0\n-4.548880 5.268091 7.429943\n4.548880 -5.268091 7.429943\n4.548880 5.268091 -7.429943\nTi Mn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Mn\n0.000000 0.229716 0.229716 Ir\n0.000000 0.770284 0.770284 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Ir"
],
"chemical_system": "Ir-Mn-Ti",
"density": 1.1360251833599793,
"density_atomic": 0.005616383689827495,
"volume": 712.2020540093938,
"volume_molar": 107.2245254701423,
"formula_full": "Ti1 Mn1 Ir2",
"formula_reduced": "TiMnIr2",
"formula_anonymous": "ABC2",
"energy": -24.38648499,
"energy_per_atom": -6.0966212475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.38648499,
"band_gap": 0.0648999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.313000Z",
"spacegroup": 71
},
{
"id": "mp-1216419",
"created_at": "2022-09-04T14:39:09.349318Z",
"structure_string": "Yb16 Sb8 S45\n1.0\n12.377764 5.609533 0.000000\n-12.377764 5.609533 0.000000\n0.000000 5.501718 13.099478\nYb Sb S\n16 8 45\ndirect\n0.503337 0.659308 0.839557 Yb\n0.005506 0.164114 0.830694 Yb\n0.835886 0.994494 0.169306 Yb\n0.340692 0.496663 0.160443 Yb\n0.908552 0.252404 0.339291 Yb\n0.407211 0.751323 0.339357 Yb\n0.248677 0.592789 0.660643 Yb\n0.747596 0.091448 0.660709 Yb\n0.994494 0.835886 0.169306 Yb\n0.496663 0.340692 0.160443 Yb\n0.659308 0.503337 0.839557 Yb\n0.164114 0.005506 0.830694 Yb\n0.592789 0.248677 0.660643 Yb\n0.091448 0.747596 0.660709 Yb\n0.252404 0.908552 0.339291 Yb\n0.751323 0.407211 0.339357 Yb\n0.811994 0.312160 0.814735 Sb\n0.312160 0.811994 0.814735 Sb\n0.188006 0.687840 0.185265 Sb\n0.687840 0.188006 0.185265 Sb\n0.125685 0.125685 0.315612 Sb\n0.623670 0.623670 0.315890 Sb\n0.376330 0.376330 0.684110 Sb\n0.874315 0.874315 0.684388 Sb\n0.951845 0.225096 0.001221 S\n0.440012 0.734243 0.003083 S\n0.265757 0.559988 0.996917 S\n0.774904 0.048155 0.998779 S\n0.807529 0.013065 0.502237 S\n0.307581 0.512759 0.502449 S\n0.487241 0.692419 0.497551 S\n0.986935 0.192471 0.497763 S\n0.559988 0.265757 0.996917 S\n0.048155 0.774904 0.998779 S\n0.225096 0.951845 0.001221 S\n0.734243 0.440012 0.003083 S\n0.692419 0.487241 0.497551 S\n0.192471 0.986935 0.497763 S\n0.013065 0.807529 0.502237 S\n0.512759 0.307581 0.502449 S\n0.818476 0.475479 0.704450 S\n0.320296 0.976080 0.702246 S\n0.023920 0.679704 0.297754 S\n0.524521 0.181524 0.295550 S\n0.226630 0.069926 0.205323 S\n0.725731 0.569254 0.205569 S\n0.430746 0.274269 0.794431 S\n0.930074 0.773370 0.794677 S\n0.679704 0.023920 0.297754 S\n0.181524 0.524521 0.295550 S\n0.475479 0.818476 0.704450 S\n0.976080 0.320296 0.702246 S\n0.274269 0.430746 0.794431 S\n0.773370 0.930074 0.794677 S\n0.069926 0.226630 0.205323 S\n0.569254 0.725731 0.205569 S\n0.594563 0.094177 0.815106 S\n0.094177 0.594563 0.815106 S\n0.405437 0.905823 0.184894 S\n0.905823 0.405437 0.184894 S\n0.841911 0.841911 0.316751 S\n0.343337 0.343337 0.314803 S\n0.656663 0.656663 0.685197 S\n0.158089 0.158089 0.683249 S\n0.909270 0.909270 0.002474 S\n0.090730 0.090730 0.997526 S\n0.500000 0.500000 0.000000 S\n0.749995 0.250005 0.500000 S\n0.250005 0.749995 0.500000 S\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Yb",
"Sb",
"S"
],
"chemical_system": "S-Sb-Yb",
"density": 4.733681015576521,
"density_atomic": 0.037931166605174725,
"volume": 1819.084572805803,
"volume_molar": 15.876497611276834,
"formula_full": "Yb16 Sb8 S45",
"formula_reduced": "Yb16Sb8S45",
"formula_anonymous": "A8B16C45",
"energy": -329.31726687,
"energy_per_atom": -4.772714012608696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.68226687,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2541166,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.106000Z",
"spacegroup": 12
},
{
"id": "mp-772861",
"created_at": "2022-09-04T14:39:09.355220Z",
"structure_string": "Ba4 Sr8 I24\n1.0\n8.170479 0.000000 0.000000\n0.000000 8.170479 0.000000\n0.000000 0.000000 24.566283\nBa Sr I\n4 8 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.168002 Sr\n0.000000 0.000000 0.331282 Sr\n0.000000 0.000000 0.668718 Sr\n0.000000 0.500000 0.831998 Sr\n0.500000 0.500000 0.331282 Sr\n0.500000 0.000000 0.168002 Sr\n0.500000 0.000000 0.831998 Sr\n0.500000 0.500000 0.668718 Sr\n0.233591 0.758259 0.586710 I\n0.234625 0.743510 0.086760 I\n0.256490 0.234625 0.913240 I\n0.258259 0.733591 0.413290 I\n0.235218 0.265332 0.250452 I\n0.234668 0.264782 0.749548 I\n0.265332 0.764782 0.749548 I\n0.264782 0.765332 0.250452 I\n0.243510 0.734625 0.913240 I\n0.241741 0.233591 0.413290 I\n0.265375 0.243510 0.086760 I\n0.266409 0.258259 0.586710 I\n0.733591 0.741741 0.586710 I\n0.734625 0.756490 0.086760 I\n0.756490 0.265375 0.913240 I\n0.758259 0.766409 0.413290 I\n0.735218 0.234668 0.250452 I\n0.734668 0.235218 0.749548 I\n0.765332 0.735218 0.749548 I\n0.764782 0.734668 0.250452 I\n0.741741 0.266409 0.413290 I\n0.743510 0.765375 0.913240 I\n0.765375 0.256490 0.086760 I\n0.766409 0.241741 0.586710 I\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"I"
],
"chemical_system": "Ba-I-Sr",
"density": 4.349871067229659,
"density_atomic": 0.02195169268048949,
"volume": 1639.964649832974,
"volume_molar": 27.43360545199522,
"formula_full": "Ba4 Sr8 I24",
"formula_reduced": "BaSr2I6",
"formula_anonymous": "AB2C6",
"energy": -128.29796464999998,
"energy_per_atom": -3.5638323513888883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.20196465,
"band_gap": 3.2767,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.006763,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.124000Z",
"spacegroup": 117
}
]
}