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=chemical_system&page=11568",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=11566",
"results": [
{
"id": "mp-675436",
"created_at": "2022-09-04T14:46:20.303765Z",
"structure_string": "Sm4 Zr4 O14\n1.0\n3.654637 0.000000 0.000000\n0.000000 7.618004 0.000000\n0.000000 0.000000 10.871173\nSm Zr O\n4 4 14\ndirect\n0.500000 0.250000 0.723262 Sm\n0.000000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Sm\n0.500000 0.750000 0.276738 Sm\n0.500000 0.250000 0.258984 Zr\n0.000000 0.500000 0.500000 Zr\n0.500000 0.750000 0.741016 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.250000 0.367109 O\n0.500000 0.523142 0.615741 O\n0.000000 0.250000 0.604111 O\n0.000000 0.750000 0.873086 O\n0.500000 0.460124 0.867816 O\n0.500000 0.539876 0.132184 O\n0.500000 0.960124 0.132184 O\n0.000000 0.250000 0.126914 O\n0.000000 0.750000 0.395889 O\n0.500000 0.023142 0.384259 O\n0.500000 0.476858 0.384259 O\n0.500000 0.976858 0.615741 O\n0.000000 0.750000 0.632891 O\n0.500000 0.039876 0.867816 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Sm",
"Zr",
"O"
],
"chemical_system": "O-Sm-Zr",
"density": 6.530610029938431,
"density_atomic": 0.07268768387593945,
"volume": 302.66475456211754,
"volume_molar": 8.284953432108743,
"formula_full": "Sm4 Zr4 O14",
"formula_reduced": "Sm2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -202.98619534,
"energy_per_atom": -9.226645242727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.36819534,
"band_gap": 2.5065,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001085,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.222000Z",
"spacegroup": 51
},
{
"id": "mp-530294",
"created_at": "2022-09-04T14:41:14.798881Z",
"structure_string": "Sm16 Zr16 O56\n1.0\n3.790906 6.597597 0.000000\n-3.790906 6.597597 0.000000\n0.000000 4.543403 24.624101\nSm Zr O\n16 16 56\ndirect\n0.361998 0.361998 0.885546 Sm\n0.861049 0.370348 0.873686 Sm\n0.744738 0.744738 0.749328 Sm\n0.638002 0.638002 0.114454 Sm\n0.370348 0.861049 0.873686 Sm\n0.138951 0.629652 0.126314 Sm\n0.000000 0.000000 0.000000 Sm\n0.629652 0.138951 0.126314 Sm\n0.374246 0.374246 0.376539 Sm\n0.374143 0.874992 0.374567 Sm\n0.255262 0.255262 0.250672 Sm\n0.874992 0.374143 0.374567 Sm\n0.625754 0.625754 0.623461 Sm\n0.625857 0.125008 0.625433 Sm\n0.500000 0.500000 0.500000 Sm\n0.125008 0.625857 0.625433 Sm\n0.744167 0.249986 0.751347 Zr\n0.249986 0.744167 0.751347 Zr\n0.246754 0.246754 0.752928 Zr\n0.000000 0.500000 0.000000 Zr\n0.877678 0.877678 0.865677 Zr\n0.500000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.255833 0.750014 0.248653 Zr\n0.122322 0.122322 0.134323 Zr\n0.875852 0.875852 0.373633 Zr\n0.750014 0.255833 0.248653 Zr\n0.753246 0.753246 0.247072 Zr\n0.500000 0.000000 0.500000 Zr\n0.124148 0.124148 0.626367 Zr\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.500000 Zr\n0.683268 0.237142 0.835538 O\n0.562594 0.562594 0.729039 O\n0.237142 0.683268 0.835538 O\n0.561008 0.142539 0.730161 O\n0.998536 0.609457 0.916404 O\n0.227500 0.227500 0.840467 O\n0.142539 0.561008 0.730161 O\n0.929446 0.929446 0.774927 O\n0.001464 0.390543 0.083596 O\n0.745753 0.745753 0.029825 O\n0.609457 0.998536 0.916404 O\n0.390543 0.001464 0.083596 O\n0.930512 0.360369 0.770706 O\n0.830432 0.369600 0.980660 O\n0.722371 0.722371 0.840149 O\n0.316732 0.762858 0.164462 O\n0.482255 0.482255 0.084193 O\n0.369600 0.830432 0.980660 O\n0.254247 0.254247 0.970175 O\n0.360369 0.930512 0.770706 O\n0.517745 0.517745 0.915807 O\n0.172806 0.751238 0.333647 O\n0.070554 0.070554 0.225073 O\n0.762858 0.316732 0.164462 O\n0.751238 0.172806 0.333647 O\n0.169568 0.630400 0.019340 O\n0.011292 0.011292 0.905076 O\n0.069488 0.639631 0.229294 O\n0.988708 0.988708 0.094923 O\n0.579928 0.003620 0.415454 O\n0.437406 0.437406 0.270961 O\n0.639631 0.069488 0.229294 O\n0.750352 0.750352 0.332265 O\n0.630400 0.169568 0.019340 O\n0.420072 0.996380 0.584546 O\n0.772500 0.772500 0.159533 O\n0.315655 0.315655 0.477800 O\n0.003620 0.579928 0.415454 O\n0.996380 0.420072 0.584546 O\n0.438992 0.857461 0.269839 O\n0.277629 0.277629 0.159851 O\n0.316037 0.891314 0.478082 O\n0.219233 0.219233 0.345084 O\n0.827194 0.248762 0.666353 O\n0.997246 0.997246 0.584428 O\n0.891314 0.316037 0.478082 O\n0.684345 0.684345 0.522200 O\n0.857461 0.438992 0.269839 O\n0.002754 0.002754 0.415572 O\n0.248762 0.827194 0.666353 O\n0.683963 0.108686 0.521918 O\n0.531531 0.531531 0.406017 O\n0.468469 0.468469 0.593983 O\n0.108686 0.683963 0.521918 O\n0.249648 0.249648 0.667735 O\n0.780767 0.780767 0.654916 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Sm",
"Zr",
"O"
],
"chemical_system": "O-Sm-Zr",
"density": 6.418837972831407,
"density_atomic": 0.07144362674867054,
"volume": 1231.7403805600834,
"volume_molar": 8.429220399441807,
"formula_full": "Sm16 Zr16 O56",
"formula_reduced": "Sm2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -827.2902651599999,
"energy_per_atom": -9.401025740454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -788.8182651600001,
"band_gap": 2.7948,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001211,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.255000Z",
"spacegroup": 12
},
{
"id": "mp-772758",
"created_at": "2022-09-04T14:47:08.989128Z",
"structure_string": "Sm8 Zr8 O28\n1.0\n5.638674 0.000000 0.000000\n0.000000 7.983921 0.000000\n0.000000 2.044125 13.773499\nSm Zr O\n8 8 28\ndirect\n0.333645 0.861034 0.561804 Sm\n0.774924 0.765477 0.922498 Sm\n0.245566 0.714786 0.130640 Sm\n0.759871 0.641681 0.396474 Sm\n0.259871 0.358319 0.603526 Sm\n0.745566 0.285214 0.869360 Sm\n0.274924 0.234523 0.077502 Sm\n0.833645 0.138966 0.438196 Sm\n0.267028 0.925386 0.319051 Zr\n0.763414 0.971344 0.118142 Zr\n0.778170 0.588274 0.674614 Zr\n0.264859 0.530516 0.876776 Zr\n0.764859 0.469484 0.123224 Zr\n0.278170 0.411726 0.325386 Zr\n0.263414 0.028656 0.881858 Zr\n0.767028 0.074614 0.680949 Zr\n0.550585 0.920215 0.414612 O\n0.425956 0.995336 0.175497 O\n0.648075 0.828189 0.682922 O\n0.368254 0.777611 0.886695 O\n0.046399 0.856609 0.433329 O\n0.045485 0.932107 0.020479 O\n0.967191 0.864785 0.229161 O\n0.102140 0.631347 0.619445 O\n0.921784 0.578715 0.825727 O\n0.645711 0.728373 0.084971 O\n0.392994 0.675688 0.299907 O\n0.575041 0.584726 0.550351 O\n0.542128 0.444261 0.978155 O\n0.473267 0.478051 0.767910 O\n0.973267 0.521949 0.232090 O\n0.042128 0.555739 0.021845 O\n0.075041 0.415274 0.449649 O\n0.892994 0.324312 0.700093 O\n0.145711 0.271627 0.915029 O\n0.421784 0.421285 0.174273 O\n0.602140 0.368653 0.380555 O\n0.467191 0.135215 0.770839 O\n0.545485 0.067893 0.979521 O\n0.546399 0.143391 0.566671 O\n0.868254 0.222389 0.113305 O\n0.148075 0.171811 0.317078 O\n0.925956 0.004664 0.824503 O\n0.050585 0.079785 0.585388 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Sm",
"Zr",
"O"
],
"chemical_system": "O-Sm-Zr",
"density": 6.37540967818369,
"density_atomic": 0.07096025656760734,
"volume": 620.0654017940174,
"volume_molar": 8.486638931839838,
"formula_full": "Sm8 Zr8 O28",
"formula_reduced": "Sm2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -413.37198833,
"energy_per_atom": -9.39481791659091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -394.1359883299999,
"band_gap": 3.7409,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0080504,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:59.345000Z",
"spacegroup": 4
},
{
"id": "mp-1356217",
"created_at": "2022-09-04T14:46:14.998978Z",
"structure_string": "Sn12 O24\n1.0\n3.253623 -5.635440 0.000000\n3.253623 5.635440 0.000000\n0.000000 0.000000 14.609583\nSn O\n12 24\ndirect\n0.824533 0.175467 0.825613 Sn\n0.824533 0.649066 0.825613 Sn\n0.158343 0.841657 0.514022 Sn\n0.350934 0.175467 0.825613 Sn\n0.158343 0.316685 0.514022 Sn\n0.333333 0.666667 0.342725 Sn\n0.333333 0.666667 0.743428 Sn\n0.496905 0.503095 0.161474 Sn\n0.683315 0.841657 0.514022 Sn\n0.496905 0.993810 0.161474 Sn\n0.006190 0.503095 0.161474 Sn\n0.000000 0.000000 0.044027 Sn\n0.502332 0.497668 0.890853 O\n0.666667 0.333333 0.747780 O\n0.502332 0.004664 0.890853 O\n0.995336 0.497668 0.890853 O\n0.841667 0.158333 0.580891 O\n0.695661 0.847831 0.754517 O\n0.000000 0.000000 0.432399 O\n0.152169 0.304339 0.754517 O\n0.000000 0.000000 0.905344 O\n0.841667 0.683333 0.580891 O\n0.316667 0.158333 0.580891 O\n0.152169 0.847831 0.754517 O\n0.189416 0.810584 0.241858 O\n0.050556 0.525278 0.432974 O\n0.474722 0.949444 0.432974 O\n0.333333 0.666667 0.085963 O\n0.333333 0.666667 0.599452 O\n0.189416 0.378833 0.241858 O\n0.621167 0.810584 0.241858 O\n0.474722 0.525278 0.432974 O\n0.338943 0.169472 0.087834 O\n0.830528 0.661057 0.087834 O\n0.666667 0.333333 0.222206 O\n0.830528 0.169472 0.087834 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.605393168498051,
"density_atomic": 0.06719541265175592,
"volume": 535.7508582702225,
"volume_molar": 8.962130779983584,
"formula_full": "Sn12 O24",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -232.00318016,
"energy_per_atom": -6.444532782222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.51518016,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3842686,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.941000Z",
"spacegroup": 156
},
{
"id": "mp-1245282",
"created_at": "2022-09-04T14:47:09.940735Z",
"structure_string": "Sn34 O68\n1.0\n11.616296 0.339922 -0.762340\n0.372054 11.685082 0.157860\n-0.757633 0.120410 10.780921\nSn O\n34 68\ndirect\n0.238409 0.478022 0.641840 Sn\n0.043496 0.716487 0.177865 Sn\n0.328324 0.738669 0.816900 Sn\n0.956298 0.052752 0.556105 Sn\n0.029001 0.275955 0.826700 Sn\n0.792497 0.155332 0.764341 Sn\n0.716346 0.706971 0.200569 Sn\n0.209380 0.472475 0.214046 Sn\n0.003021 0.802588 0.812540 Sn\n0.923198 0.645398 0.485468 Sn\n0.122094 0.523149 0.910653 Sn\n0.551316 0.517393 0.762810 Sn\n0.678962 0.917631 0.913611 Sn\n0.406179 0.926643 0.055594 Sn\n0.703332 0.937483 0.472284 Sn\n0.152310 0.017289 0.807188 Sn\n0.492350 0.812690 0.608727 Sn\n0.338160 0.668888 0.372202 Sn\n0.409892 0.307308 0.520209 Sn\n0.990677 0.019457 0.062383 Sn\n0.795241 0.667423 0.942910 Sn\n0.566266 0.479542 0.298882 Sn\n0.869950 0.334945 0.403121 Sn\n0.150467 0.786722 0.512974 Sn\n0.083789 0.183188 0.293120 Sn\n0.795107 0.473738 0.668979 Sn\n0.389654 0.023814 0.330610 Sn\n0.593807 0.306315 0.018490 Sn\n0.583735 0.213593 0.321411 Sn\n0.472897 0.093220 0.825724 Sn\n0.259291 0.228193 0.072235 Sn\n0.881776 0.416051 0.095110 Sn\n0.268022 0.038484 0.577048 Sn\n0.782982 0.015570 0.218679 Sn\n0.228863 0.088302 0.386766 O\n0.052562 0.154875 0.691639 O\n-0.003171 0.196318 0.449049 O\n0.414268 0.434937 0.660279 O\n0.542208 0.929007 0.761940 O\n0.250300 0.819366 0.382921 O\n0.378927 0.501173 0.320199 O\n0.208433 0.300804 0.241736 O\n0.628972 0.472731 0.613292 O\n0.736569 0.416992 0.293046 O\n0.928974 0.634855 0.784486 O\n0.033962 0.529442 0.170586 O\n0.318701 0.819789 0.643629 O\n0.911914 0.467141 0.527262 O\n0.415028 0.963404 0.511222 O\n0.846617 0.640486 0.663753 O\n0.994954 0.404755 0.954981 O\n0.412061 0.170533 0.650486 O\n0.110774 0.420063 0.751497 O\n0.056991 0.681765 0.967673 O\n0.982604 0.956968 0.722362 O\n0.103014 0.958455 0.518331 O\n0.809333 0.981544 0.039727 O\n0.555888 0.352377 0.437236 O\n0.453174 0.223967 0.943828 O\n0.931855 0.097721 0.214519 O\n0.527773 0.450506 0.923964 O\n0.764597 0.309036 0.010621 O\n0.785850 0.046321 0.619514 O\n0.754804 0.196955 0.417669 O\n0.238473 0.356880 0.508305 O\n0.084750 0.936830 0.948027 O\n0.564770 0.633128 0.220022 O\n0.785814 0.258116 0.541672 O\n0.418063 0.198631 0.368842 O\n0.578455 0.043108 0.381939 O\n0.548604 0.993292 0.999914 O\n0.240359 0.421905 0.038203 O\n0.483484 0.684781 0.483423 O\n0.656526 0.115258 0.845268 O\n0.028905 0.708720 0.370732 O\n0.025352 0.734968 0.611968 O\n0.218365 0.648668 0.210597 O\n0.490275 0.683545 0.759701 O\n0.043211 0.885741 0.184051 O\n0.364016 0.088597 0.142714 O\n0.418561 0.879619 0.236222 O\n0.665614 0.151930 0.180352 O\n0.330735 0.003739 0.880562 O\n0.820712 0.820951 0.850757 O\n0.524449 0.344359 0.180029 O\n0.376368 0.770261 0.993063 O\n0.699274 0.874797 0.266763 O\n0.932343 0.143992 0.902143 O\n0.855848 0.319666 0.748363 O\n0.765579 0.551287 0.083265 O\n0.171175 0.827983 0.786154 O\n0.184473 0.193695 0.896848 O\n0.250799 0.583957 0.802123 O\n0.730654 0.543954 0.826950 O\n0.962558 0.331701 0.254446 O\n0.661344 0.818289 0.580204 O\n0.868826 0.734623 0.117181 O\n0.773367 0.656740 0.381524 O\n0.229868 0.614135 0.517554 O\n0.115884 0.137095 0.119060 O\n0.857138 0.968581 0.413770 O\n0.656411 0.761816 0.001786 O\n",
"nsites": 102,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.84808716737044,
"density_atomic": 0.07010473995710614,
"volume": 1454.965813472942,
"volume_molar": 8.590204833060746,
"formula_full": "Sn34 O68",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -636.44027739,
"energy_per_atom": -6.239610562647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -604.82027739,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.626000Z",
"spacegroup": 1
},
{
"id": "mp-1065811",
"created_at": "2022-09-04T14:45:58.360629Z",
"structure_string": "Sn1 O1\n1.0\n3.275201 0.000000 0.000000\n0.000000 3.275201 0.000000\n0.000000 0.000000 3.049904\nSn O\n1 1\ndirect\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.000000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 6.83730437709922,
"density_atomic": 0.06113190229053785,
"volume": 32.71614206433038,
"volume_molar": 9.851060631777726,
"formula_full": "Sn1 O1",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -11.32805811,
"energy_per_atom": -5.664029055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.64105811,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.85e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.890000Z",
"spacegroup": 123
},
{
"id": "mp-560417",
"created_at": "2022-09-04T14:45:21.889622Z",
"structure_string": "Sn8 O16\n1.0\n5.156846 0.000000 0.000000\n0.000000 5.246952 0.000000\n0.000000 0.000000 10.162028\nSn O\n8 16\ndirect\n0.768339 0.467917 0.117999 Sn\n0.731661 0.467917 0.617999 Sn\n0.268339 0.032083 0.117999 Sn\n0.231661 0.532083 0.882001 Sn\n0.768339 0.967917 0.382001 Sn\n0.731661 0.967917 0.882001 Sn\n0.268339 0.532083 0.382001 Sn\n0.231661 0.032083 0.617999 Sn\n0.869638 0.631579 0.789375 O\n0.998479 0.240710 0.978087 O\n0.001521 0.759290 0.021913 O\n0.630362 0.131579 0.210625 O\n0.630362 0.631579 0.289375 O\n0.130362 0.368421 0.210625 O\n0.369638 0.868421 0.789375 O\n0.869638 0.131579 0.710625 O\n0.001521 0.259290 0.478087 O\n0.130362 0.868421 0.289375 O\n0.501521 0.240710 0.478087 O\n0.369638 0.368421 0.710625 O\n0.501521 0.740710 0.021913 O\n0.498479 0.259290 0.978087 O\n0.998479 0.740710 0.521913 O\n0.498479 0.759290 0.521913 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 7.281251894297657,
"density_atomic": 0.0872849969576368,
"volume": 274.9613431463856,
"volume_molar": 6.899399633275815,
"formula_full": "Sn8 O16",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -158.60509021,
"energy_per_atom": -6.608545425416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.61309021,
"band_gap": 0.5726000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0028965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.316000Z",
"spacegroup": 61
},
{
"id": "mp-1245133",
"created_at": "2022-09-04T14:45:21.412649Z",
"structure_string": "Sn40 O40\n1.0\n11.743136 0.179543 -0.209317\n0.181085 12.837105 0.110012\n-0.212288 0.097912 11.715097\nSn O\n40 40\ndirect\n0.789339 0.069648 0.748967 Sn\n0.778735 0.539942 0.227130 Sn\n0.615587 0.561629 0.534049 Sn\n0.685154 0.857174 0.255552 Sn\n0.929217 0.000467 0.491765 Sn\n0.320136 0.201903 0.472709 Sn\n0.914602 0.524363 0.599408 Sn\n0.242827 0.870512 0.130752 Sn\n0.171197 0.946482 0.396958 Sn\n0.656786 0.303425 0.872129 Sn\n0.656890 0.034503 0.989983 Sn\n0.436392 0.826522 0.407924 Sn\n0.934932 0.979357 0.184872 Sn\n0.051872 0.236403 0.691405 Sn\n0.726509 0.271021 0.191461 Sn\n0.376108 0.106034 0.190297 Sn\n0.526305 0.060169 0.678370 Sn\n0.918747 0.209336 0.004965 Sn\n0.370686 0.047561 0.918312 Sn\n0.048057 0.965406 0.881485 Sn\n0.398885 0.443584 0.011705 Sn\n0.056942 0.445333 0.188411 Sn\n0.332116 0.434972 0.263690 Sn\n0.510352 0.673624 0.134290 Sn\n0.523367 0.635775 0.830783 Sn\n0.942527 0.768678 0.695327 Sn\n0.719683 0.332440 0.605108 Sn\n0.381127 0.290565 0.763924 Sn\n0.213475 0.660756 0.586744 Sn\n0.181190 0.567277 0.932616 Sn\n0.559088 0.079380 0.393909 Sn\n0.950951 0.663169 0.001132 Sn\n0.175428 0.418884 0.521666 Sn\n0.869444 0.462823 0.888834 Sn\n0.029817 0.212037 0.388025 Sn\n0.264407 0.966444 0.673898 Sn\n0.195072 0.277801 0.006578 Sn\n0.940848 0.733726 0.411096 Sn\n0.672957 0.831626 0.619438 Sn\n0.275743 0.790758 0.844289 Sn\n0.010711 0.383374 0.587178 O\n0.974276 0.156586 0.550608 O\n0.594333 0.663054 0.987197 O\n0.492625 0.067126 0.055204 O\n0.802894 0.469902 0.723088 O\n0.826808 0.760199 0.548584 O\n0.473413 0.503877 0.154061 O\n0.357661 0.591466 0.946855 O\n0.062767 0.765030 0.562332 O\n0.262892 0.029091 0.065411 O\n0.299557 0.199679 0.894225 O\n0.102013 0.900758 0.231564 O\n0.741515 0.961178 0.127166 O\n0.514047 0.176321 0.799594 O\n0.664557 0.166340 0.296613 O\n0.198955 0.651559 0.766324 O\n0.316412 0.907435 0.509014 O\n0.861470 0.866611 0.312286 O\n0.146765 0.452812 0.343693 O\n0.738189 0.413442 0.981157 O\n0.242709 0.413200 0.908926 O\n0.685469 0.676516 0.222993 O\n0.595081 0.145868 0.548138 O\n0.601931 0.910115 0.466620 O\n0.437856 0.775009 0.800511 O\n0.944062 0.588795 0.162130 O\n0.491858 0.369915 0.896568 O\n0.820817 0.914130 0.706844 O\n0.327154 0.923232 0.284847 O\n0.918516 0.084152 0.883419 O\n0.569419 0.419026 0.584865 O\n0.344219 0.319261 0.112858 O\n0.185220 0.112683 0.400210 O\n0.344774 0.106389 0.627885 O\n0.773985 0.490836 0.490259 O\n0.214207 0.503407 0.128771 O\n0.935543 0.080743 0.330094 O\n0.709629 0.193977 0.018093 O\n0.936621 0.312342 0.866047 O\n0.108125 0.033477 0.736551 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.069638503016578,
"density_atomic": 0.045327314468080276,
"volume": 1764.9402118525334,
"volume_molar": 13.28589798595022,
"formula_full": "Sn40 O40",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -469.57113341,
"energy_per_atom": -5.869639167625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.09113341,
"band_gap": 0.4798999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.273000Z",
"spacegroup": 1
},
{
"id": "mp-1041984",
"created_at": "2022-09-04T14:44:44.820940Z",
"structure_string": "Sn2 O4\n1.0\n1.615288 -2.797760 0.000000\n1.615288 2.797760 0.000000\n0.000000 0.000000 10.790562\nSn O\n2 4\ndirect\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 Sn\n0.333333 0.666667 0.905862 O\n0.333333 0.666667 0.594138 O\n0.666667 0.333333 0.094138 O\n0.666667 0.333333 0.405862 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.131959512605815,
"density_atomic": 0.0615200623391868,
"volume": 97.52915994979648,
"volume_molar": 9.788905490370482,
"formula_full": "Sn2 O4",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -39.48372084,
"energy_per_atom": -6.58062014,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.73572084,
"band_gap": 2.0996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001393,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:46.229000Z",
"spacegroup": 194
},
{
"id": "mp-12979",
"created_at": "2022-09-04T14:39:06.853042Z",
"structure_string": "Sn1 O2\n1.0\n0.000000 2.574150 2.574150\n2.574150 0.000000 2.574150\n2.574150 2.574150 0.000000\nSn O\n1 2\ndirect\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 7.335946620076627,
"density_atomic": 0.08794065741857417,
"volume": 34.11391372389675,
"volume_molar": 6.847959677326734,
"formula_full": "Sn1 O2",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -19.49096569,
"energy_per_atom": -6.496988563333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.11696569,
"band_gap": 0.4016000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.618000Z",
"spacegroup": 225
},
{
"id": "mp-1392145",
"created_at": "2022-09-04T14:39:12.435761Z",
"structure_string": "Sn2 O4\n1.0\n1.970298 -3.412656 0.000000\n1.970298 3.412656 0.000000\n0.000000 0.000000 11.261042\nSn O\n2 4\ndirect\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n0.333333 0.666667 0.412722 O\n0.666667 0.333333 0.912722 O\n0.333333 0.666667 0.087278 O\n0.666667 0.333333 0.587278 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 3.305100740779426,
"density_atomic": 0.039620344453341075,
"volume": 151.43735075463323,
"volume_molar": 15.199617376098228,
"formula_full": "Sn2 O4",
"formula_reduced": "SnO2",
"formula_anonymous": "AB2",
"energy": -29.33739768,
"energy_per_atom": -4.8895662799999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.58939768,
"band_gap": 0.8164,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.819000Z",
"spacegroup": 194
},
{
"id": "mp-1245329",
"created_at": "2022-09-04T14:40:36.450668Z",
"structure_string": "Sn40 O40\n1.0\n11.329993 0.467410 0.172872\n0.492926 12.182149 -0.338039\n0.200422 -0.354438 12.536498\nSn O\n40 40\ndirect\n0.795536 0.261932 0.709361 Sn\n0.472250 0.194513 0.153640 Sn\n0.288693 0.440414 0.273079 Sn\n0.660003 0.574850 0.047835 Sn\n0.791719 0.239947 0.375959 Sn\n0.066731 0.677058 0.450532 Sn\n0.864761 0.011054 0.549242 Sn\n0.015922 0.874351 0.285448 Sn\n0.296512 0.909059 0.421415 Sn\n0.577942 0.077556 0.746142 Sn\n0.316888 0.872029 0.734360 Sn\n0.551806 0.078917 0.501960 Sn\n0.077647 0.396200 0.461354 Sn\n0.173313 0.871490 0.974344 Sn\n0.769012 0.128645 0.092611 Sn\n0.312861 0.985868 0.169337 Sn\n0.356225 0.594242 0.546825 Sn\n0.037331 0.611350 0.058082 Sn\n0.618055 0.969296 0.257935 Sn\n0.967152 0.006912 0.834257 Sn\n0.296858 0.135682 0.892111 Sn\n0.929437 0.417596 0.182156 Sn\n0.490464 0.718342 0.306693 Sn\n0.271191 0.414856 0.028289 Sn\n0.041960 0.188099 0.040070 Sn\n0.587951 0.892810 0.993559 Sn\n0.592225 0.333676 0.926132 Sn\n0.397847 0.316522 0.648365 Sn\n0.056017 0.696619 0.761607 Sn\n0.592345 0.538788 0.744318 Sn\n0.539182 0.376467 0.405682 Sn\n0.765589 0.884410 0.734428 Sn\n0.111165 0.352361 0.751343 Sn\n0.879815 0.468052 0.881160 Sn\n0.099076 0.123234 0.575839 Sn\n0.120014 0.165113 0.305598 Sn\n0.373078 0.692041 0.051206 Sn\n0.793988 0.750752 0.402472 Sn\n0.581557 0.776722 0.582468 Sn\n0.856427 0.555317 0.625939 Sn\n0.560966 0.726349 0.024003 O\n0.184925 0.055495 0.415072 O\n0.620019 0.198921 0.030368 O\n0.150697 0.813326 0.388272 O\n0.082905 0.417647 0.071811 O\n0.939365 0.837378 0.800995 O\n0.727688 0.573270 0.891376 O\n0.655344 0.793197 0.294775 O\n0.137153 0.524829 0.374348 O\n0.868076 0.907617 0.406707 O\n0.526545 0.242456 0.792942 O\n0.957591 0.714368 0.307800 O\n0.715392 0.968661 0.108814 O\n0.295659 0.928593 0.581233 O\n0.678453 0.630898 0.630395 O\n0.753930 0.433064 0.685377 O\n0.478367 0.246731 0.499543 O\n0.026525 0.234371 0.450567 O\n0.911300 0.468289 0.484467 O\n0.881136 0.265137 0.105483 O\n0.472120 0.463544 0.605262 O\n0.351503 0.249229 0.031804 O\n0.731570 0.120405 0.480234 O\n0.487503 0.917914 0.144303 O\n0.385780 0.484202 0.404152 O\n0.254014 0.830319 0.124545 O\n0.980588 0.258217 0.695690 O\n0.447395 0.747334 0.688657 O\n0.916843 0.067565 0.004104 O\n0.424283 0.017199 0.807862 O\n0.158661 0.408670 0.600927 O\n0.715239 0.155157 0.246819 O\n0.015545 0.615318 0.896915 O\n0.267617 0.016765 0.006741 O\n0.200790 0.313301 0.342493 O\n0.869536 0.528718 0.062041 O\n0.497443 0.676212 0.466379 O\n0.461225 0.335021 0.253993 O\n0.771965 0.314654 0.875836 O\n0.315638 0.766070 0.916410 O\n",
"nsites": 80,
"nelements": 2,
"elements": [
"Sn",
"O"
],
"chemical_system": "O-Sn",
"density": 5.1852054240640895,
"density_atomic": 0.046360590937262726,
"volume": 1725.6035434979606,
"volume_molar": 12.989784293624377,
"formula_full": "Sn40 O40",
"formula_reduced": "SnO",
"formula_anonymous": "AB",
"energy": -472.89266931,
"energy_per_atom": -5.911158366375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -445.41266931,
"band_gap": 0.5356000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.733000Z",
"spacegroup": 1
}
]
}