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=-is_magnetic&page=10227",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10225",
"results": [
{
"id": "mp-29785",
"created_at": "2022-09-04T14:41:13.412625Z",
"structure_string": "Zr4 V12 Sb18\n1.0\n9.766614 0.000000 0.000000\n0.000000 9.766614 0.000000\n0.000000 0.000000 7.241461\nZr V Sb\n4 12 18\ndirect\n0.500000 0.000000 0.085258 Zr\n0.000000 0.500000 0.914742 Zr\n0.500000 0.000000 0.586959 Zr\n0.000000 0.500000 0.413041 Zr\n0.138931 0.000000 0.159266 V\n0.361069 0.500000 0.840734 V\n0.000000 0.138931 0.840734 V\n0.500000 0.638931 0.159266 V\n0.000000 0.861069 0.840734 V\n0.861069 0.000000 0.159266 V\n0.250000 0.750000 0.000000 V\n0.250000 0.250000 0.000000 V\n0.750000 0.750000 0.000000 V\n0.638931 0.500000 0.840734 V\n0.500000 0.361069 0.159266 V\n0.750000 0.250000 0.000000 V\n0.827308 0.672692 0.653095 Sb\n0.251943 0.000000 0.817299 Sb\n0.248057 0.500000 0.182701 Sb\n0.672692 0.172692 0.346905 Sb\n0.172692 0.327308 0.653095 Sb\n0.827308 0.327308 0.653095 Sb\n0.751943 0.500000 0.182701 Sb\n0.327308 0.827308 0.346905 Sb\n0.000000 0.251943 0.182701 Sb\n0.672692 0.827308 0.346905 Sb\n0.000000 0.000000 0.500000 Sb\n0.500000 0.751943 0.817299 Sb\n0.000000 0.748057 0.182701 Sb\n0.172692 0.672692 0.653095 Sb\n0.748057 0.000000 0.817299 Sb\n0.327308 0.172692 0.346905 Sb\n0.500000 0.248057 0.817299 Sb\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Zr",
"V",
"Sb"
],
"chemical_system": "Sb-V-Zr",
"density": 7.6155759466603445,
"density_atomic": 0.04922261401159469,
"volume": 690.7394229812966,
"volume_molar": 12.234500099042787,
"formula_full": "Zr4 V12 Sb18",
"formula_reduced": "Zr2(V2Sb3)3",
"formula_anonymous": "A2B6C9",
"energy": -230.26178357,
"energy_per_atom": -6.772405399117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -226.80578357,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030902,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.058000Z",
"spacegroup": 129
},
{
"id": "mp-1204057",
"created_at": "2022-09-04T14:41:08.915974Z",
"structure_string": "Si72 O144\n1.0\n-7.233917 -12.529512 0.000033\n-7.233851 12.529474 -0.000017\n0.000029 0.000051 -25.354052\nSi O\n72 144\ndirect\n0.666673 0.333325 0.062901 Si\n0.333349 0.666675 0.062901 Si\n0.333335 0.666675 0.937099 Si\n0.666660 0.333325 0.937099 Si\n0.468752 0.234374 0.135801 Si\n0.765627 0.531249 0.135801 Si\n0.765635 0.234367 0.135800 Si\n0.234377 0.765626 0.135801 Si\n0.234378 0.468751 0.135801 Si\n0.531268 0.765633 0.135800 Si\n0.531252 0.765628 0.864196 Si\n0.234373 0.468751 0.864199 Si\n0.234367 0.765632 0.864203 Si\n0.765624 0.234372 0.864196 Si\n0.765622 0.531249 0.864199 Si\n0.468735 0.234368 0.864203 Si\n0.390206 0.000000 0.160811 Si\n0.609797 0.609795 0.160811 Si\n0.000002 0.390205 0.160811 Si\n0.609797 1.000000 0.160812 Si\n0.390205 0.390204 0.160811 Si\n0.000001 0.609796 0.160811 Si\n0.609794 1.000000 0.839188 Si\n0.390202 0.390204 0.839189 Si\n-0.000001 0.609796 0.839189 Si\n0.390202 0.000000 0.839189 Si\n0.609795 0.609795 0.839188 Si\n0.000000 0.390205 0.839188 Si\n0.666676 0.333324 0.210763 Si\n0.333351 0.666676 0.210763 Si\n0.333324 0.666675 0.789237 Si\n0.666649 0.333325 0.789237 Si\n0.666674 0.333325 0.339370 Si\n0.333350 0.666675 0.339370 Si\n0.333325 0.666676 0.660629 Si\n0.666650 0.333324 0.660629 Si\n0.390165 0.000000 0.287611 Si\n0.609837 0.609838 0.287612 Si\n-0.000001 0.390162 0.287612 Si\n0.609838 1.000000 0.287611 Si\n0.390164 0.390164 0.287611 Si\n0.000000 0.609836 0.287611 Si\n0.609835 1.000000 0.712388 Si\n0.390163 0.390162 0.712388 Si\n0.000001 0.609838 0.712388 Si\n0.390162 0.000000 0.712389 Si\n0.609836 0.609836 0.712388 Si\n0.000000 0.390164 0.712388 Si\n0.421278 0.210639 0.345838 Si\n0.789362 0.578723 0.345837 Si\n0.789365 0.210635 0.345838 Si\n0.210640 0.789361 0.345838 Si\n0.210639 0.421277 0.345837 Si\n0.578730 0.789365 0.345838 Si\n0.578722 0.789361 0.654162 Si\n0.210638 0.421277 0.654163 Si\n0.210635 0.789365 0.654162 Si\n0.789360 0.210639 0.654162 Si\n0.789361 0.578723 0.654163 Si\n0.421270 0.210635 0.654162 Si\n0.254402 0.127202 0.439980 Si\n0.872799 0.745598 0.439981 Si\n0.872801 0.127201 0.439983 Si\n0.127201 0.872798 0.439980 Si\n0.127202 0.254402 0.439981 Si\n0.745600 0.872799 0.439983 Si\n0.745598 0.872799 0.560020 Si\n0.127200 0.254402 0.560019 Si\n0.127199 0.872799 0.560018 Si\n0.872799 0.127201 0.560020 Si\n0.872798 0.745598 0.560019 Si\n0.254401 0.127201 0.560018 Si\n0.666678 0.333312 -0.000000 O\n0.333366 0.666688 -0.000000 O\n0.543439 0.271714 0.083204 O\n0.728286 0.456561 0.083203 O\n0.728290 0.271711 0.083202 O\n0.271725 0.728286 0.083204 O\n0.271725 0.543439 0.083203 O\n0.456578 0.728289 0.083202 O\n0.456566 0.728289 0.916792 O\n0.271713 0.543439 0.916797 O\n0.271712 0.728286 0.916802 O\n0.728277 0.271711 0.916792 O\n0.728274 0.456561 0.916797 O\n0.543426 0.271714 0.916802 O\n0.393827 0.105245 0.135536 O\n0.711419 0.606168 0.135537 O\n0.894765 0.288579 0.135535 O\n0.288582 0.894755 0.135536 O\n0.105251 0.393832 0.135537 O\n0.606186 0.711421 0.135535 O\n0.606184 0.894761 0.135535 O\n0.288582 0.393826 0.135536 O\n0.105249 0.711418 0.135537 O\n0.711423 0.105239 0.135535 O\n0.894755 0.606174 0.135536 O\n0.393831 0.288582 0.135537 O\n0.606174 0.894755 0.864463 O\n0.288581 0.393833 0.864464 O\n0.105236 0.711420 0.864466 O\n0.711419 0.105245 0.864463 O\n0.894748 0.606167 0.864464 O\n0.393816 0.288580 0.864466 O\n0.393819 0.105241 0.864466 O\n0.711418 0.606174 0.864464 O\n0.894752 0.288582 0.864463 O\n0.288578 0.894759 0.864466 O\n0.105244 0.393826 0.864464 O\n0.606170 0.711418 0.864463 O\n0.543765 0.271876 0.189094 O\n0.728124 0.456236 0.189094 O\n0.728127 0.271873 0.189092 O\n0.271889 0.728124 0.189094 O\n0.271888 0.543764 0.189094 O\n0.456254 0.728127 0.189092 O\n0.456236 0.728124 0.810904 O\n0.271877 0.543765 0.810906 O\n0.271873 0.728126 0.810910 O\n0.728112 0.271876 0.810904 O\n0.728112 0.456235 0.810906 O\n0.543747 0.271874 0.810910 O\n0.666689 0.333311 0.274566 O\n0.333378 0.666689 0.274566 O\n0.333310 0.666689 0.725434 O\n0.666621 0.333311 0.725434 O\n0.376447 0.000000 0.224159 O\n0.623555 0.623555 0.224159 O\n0.000000 0.376445 0.224159 O\n0.623554 1.000000 0.224160 O\n0.376445 0.376445 0.224159 O\n0.000000 0.623555 0.224159 O\n0.623553 1.000000 0.775840 O\n0.376445 0.376445 0.775841 O\n0.000000 0.623555 0.775841 O\n0.376446 0.000000 0.775841 O\n0.623554 0.623554 0.775841 O\n1.000000 0.376446 0.775841 O\n0.499999 0.000000 0.146043 O\n0.499999 0.500000 0.146043 O\n0.999999 0.500000 0.146043 O\n0.500002 1.000000 0.853957 O\n0.500001 0.500000 0.853957 O\n0.000001 0.500000 0.853957 O\n0.499998 0.000000 0.302097 O\n0.499999 0.500000 0.302097 O\n0.999999 0.500000 0.302097 O\n0.500001 1.000000 0.697903 O\n0.500001 0.500000 0.697903 O\n0.000001 0.500000 0.697903 O\n0.393608 0.105367 0.311499 O\n0.711760 0.606390 0.311499 O\n0.894634 0.288239 0.311498 O\n0.288241 0.894633 0.311499 O\n0.105370 0.393610 0.311499 O\n0.606395 0.711761 0.311498 O\n0.606394 0.894633 0.311498 O\n0.288241 0.393607 0.311498 O\n0.105369 0.711758 0.311499 O\n0.711761 0.105367 0.311498 O\n0.894633 0.606393 0.311498 O\n0.393610 0.288242 0.311499 O\n0.606392 0.894633 0.688501 O\n0.288240 0.393610 0.688501 O\n0.105365 0.711760 0.688502 O\n0.711758 0.105367 0.688501 O\n0.894630 0.606390 0.688501 O\n0.393605 0.288240 0.688502 O\n0.393606 0.105367 0.688502 O\n0.711760 0.606393 0.688501 O\n0.894632 0.288242 0.688501 O\n0.288239 0.894633 0.688502 O\n0.105367 0.393607 0.688501 O\n0.606390 0.711758 0.688501 O\n0.546336 0.273164 0.362228 O\n0.726837 0.453665 0.362228 O\n0.726837 0.273163 0.362240 O\n0.273172 0.726836 0.362228 O\n0.273172 0.546335 0.362228 O\n0.453675 0.726837 0.362240 O\n0.453665 0.726837 0.637772 O\n0.273163 0.546335 0.637772 O\n0.273163 0.726837 0.637760 O\n0.726828 0.273163 0.637772 O\n0.726828 0.453665 0.637772 O\n0.546326 0.273163 0.637760 O\n0.354808 0.177405 0.400306 O\n0.822596 0.645192 0.400306 O\n0.822601 0.177399 0.400307 O\n0.177403 0.822595 0.400306 O\n0.177404 0.354808 0.400306 O\n0.645203 0.822601 0.400307 O\n0.645192 0.822595 0.599694 O\n0.177404 0.354808 0.599694 O\n0.177398 0.822601 0.599693 O\n0.822597 0.177405 0.599694 O\n0.822597 0.645192 0.599694 O\n0.354797 0.177399 0.599693 O\n0.181279 1.000000 0.429745 O\n0.818723 0.818721 0.429744 O\n0.000003 0.181279 0.429744 O\n0.818724 0.000000 0.429744 O\n0.181279 0.181278 0.429744 O\n0.000001 0.818722 0.429744 O\n0.818721 0.000000 0.570256 O\n0.181277 0.181279 0.570255 O\n0.999998 0.818721 0.570255 O\n0.181276 1.000000 0.570255 O\n0.818721 0.818721 0.570256 O\n-0.000000 0.181279 0.570256 O\n0.301097 0.150549 0.499999 O\n0.849451 0.698902 0.500000 O\n0.849452 0.150549 0.500001 O\n0.150548 0.849451 0.499999 O\n0.150549 0.301098 0.500000 O\n0.698903 0.849451 0.500001 O\n",
"nsites": 216,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5630043592817262,
"density_atomic": 0.046997130348565126,
"volume": 4596.025297672131,
"volume_molar": 12.813847814399294,
"formula_full": "Si72 O144",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1805.1828265000004,
"energy_per_atom": -8.357327900462964,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1706.2548265,
"band_gap": 5.5444,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0007576,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.610000Z",
"spacegroup": 191
},
{
"id": "mp-1080299",
"created_at": "2022-09-04T14:41:13.430854Z",
"structure_string": "Ce4 Se8\n1.0\n7.288914 0.000000 0.000000\n-1.861521 7.256219 0.000000\n-1.216977 -1.299838 9.943489\nCe Se\n4 8\ndirect\n0.516911 0.106865 0.092982 Ce\n0.995366 0.016332 0.807778 Ce\n0.451476 0.095343 0.506579 Ce\n0.213092 0.538675 0.137772 Ce\n0.811692 0.220413 0.642286 Se\n0.724218 0.898350 0.966249 Se\n0.494953 0.849790 0.296440 Se\n0.158246 0.871687 0.598783 Se\n0.831261 0.423539 0.133447 Se\n0.200879 0.803813 0.961286 Se\n0.309885 0.314863 0.927631 Se\n0.368972 0.305830 0.305517 Se\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Se"
],
"chemical_system": "Ce-Se",
"density": 3.7641403599962335,
"density_atomic": 0.022817562069140672,
"volume": 525.9106982436678,
"volume_molar": 26.3925687667771,
"formula_full": "Ce4 Se8",
"formula_reduced": "CeSe2",
"formula_anonymous": "AB2",
"energy": -70.80712213999999,
"energy_per_atom": -5.900593511666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.03112214,
"band_gap": 0.3951,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.392000Z",
"spacegroup": 1
},
{
"id": "mp-27915",
"created_at": "2022-09-04T14:41:11.454497Z",
"structure_string": "K8 Be4 O8\n1.0\n5.826231 0.000000 0.000000\n0.000000 7.131142 0.000000\n0.000000 7.082534 8.025277\nK Be O\n8 4 8\ndirect\n0.656356 0.744957 0.113705 K\n0.156356 0.255043 0.386295 K\n0.343644 0.255043 0.886295 K\n0.843644 0.744957 0.613705 K\n0.561518 0.157096 0.243811 K\n0.061518 0.842904 0.256189 K\n0.438482 0.842904 0.756189 K\n0.938482 0.157096 0.743811 K\n0.085100 0.600824 0.023703 Be\n0.414900 0.600824 0.523703 Be\n0.914900 0.399176 0.976297 Be\n0.585100 0.399176 0.476297 Be\n0.794465 0.250437 0.942745 O\n0.638069 0.671575 0.411071 O\n0.361931 0.328425 0.588929 O\n0.861931 0.671575 0.911071 O\n0.294465 0.749563 0.557255 O\n0.205535 0.749563 0.057255 O\n0.705535 0.250437 0.442745 O\n0.138069 0.328425 0.088929 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Be",
"O"
],
"chemical_system": "Be-K-O",
"density": 2.374685782489046,
"density_atomic": 0.059982309044158744,
"volume": 333.43164540858334,
"volume_molar": 10.039861512444483,
"formula_full": "K8 Be4 O8",
"formula_reduced": "K2BeO2",
"formula_anonymous": "AB2C2",
"energy": -105.59897979,
"energy_per_atom": -5.2799489895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.10297979,
"band_gap": 3.0937,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.130000Z",
"spacegroup": 14
},
{
"id": "mp-753584",
"created_at": "2022-09-04T14:41:11.466559Z",
"structure_string": "Li4 Co4 Sn2 O12\n1.0\n2.650310 -4.569280 0.000000\n2.650310 4.569280 0.000000\n0.000000 0.000000 10.221016\nLi Co Sn O\n4 4 2 12\ndirect\n0.157756 0.657756 0.750000 Li\n0.342244 0.842244 0.250000 Li\n0.657756 0.157756 0.750000 Li\n0.842244 0.342244 0.250000 Li\n0.336549 0.663451 0.000000 Co\n0.836549 0.163451 0.500000 Co\n0.163451 0.836549 0.500000 Co\n0.663451 0.336549 0.000000 Co\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 Sn\n0.160187 0.160187 0.597101 O\n0.339813 0.339813 0.097101 O\n0.660187 0.660187 0.902899 O\n0.980989 0.333948 0.891251 O\n0.839813 0.839813 0.402899 O\n0.166052 0.519011 0.391251 O\n0.480989 0.833948 0.608749 O\n0.666052 0.019011 0.108749 O\n0.019012 0.666052 0.108749 O\n0.333948 0.980989 0.891251 O\n0.519012 0.166052 0.391251 O\n0.833948 0.480989 0.608749 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Co",
"Sn",
"O"
],
"chemical_system": "Co-Li-O-Sn",
"density": 4.647904032091418,
"density_atomic": 0.08886979326476863,
"volume": 247.5531808030169,
"volume_molar": 6.77636409264317,
"formula_full": "Li4 Co4 Sn2 O12",
"formula_reduced": "Li2Co2SnO6",
"formula_anonymous": "AB2C2D6",
"energy": -141.40083066,
"energy_per_atom": -6.427310484545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.60483066000002,
"band_gap": 0.4552999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.667000Z",
"spacegroup": 64
},
{
"id": "mp-752395",
"created_at": "2022-09-04T14:41:08.922999Z",
"structure_string": "Ba8 Na8 O12\n1.0\n7.180982 0.000000 0.000000\n0.000000 7.180982 0.000000\n0.000000 0.000000 11.103065\nBa Na O\n8 8 12\ndirect\n0.984516 0.752393 0.356168 Ba\n0.247607 0.015484 0.143832 Ba\n0.252393 0.515484 0.606168 Ba\n0.515484 0.252393 0.393832 Ba\n0.484516 0.747607 0.893832 Ba\n0.747607 0.484516 0.106168 Ba\n0.752393 0.984516 0.643832 Ba\n0.015484 0.247607 0.856168 Ba\n0.967419 0.753963 0.893116 Na\n0.246037 0.032581 0.606884 Na\n0.253963 0.532581 0.143116 Na\n0.532581 0.253963 0.856884 Na\n0.467419 0.746037 0.356884 Na\n0.746037 0.467419 0.643116 Na\n0.753963 0.967419 0.106884 Na\n0.032581 0.246037 0.393116 Na\n0.997483 0.254616 0.617939 O\n0.298163 0.298163 0.000000 O\n0.245384 0.497483 0.367939 O\n0.254616 0.997483 0.382061 O\n0.201837 0.798163 0.750000 O\n0.502517 0.754616 0.132061 O\n0.497483 0.245384 0.632061 O\n0.798163 0.201837 0.250000 O\n0.745384 0.002517 0.882061 O\n0.754616 0.502517 0.867939 O\n0.701837 0.701837 0.500000 O\n0.002517 0.745384 0.117939 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Na",
"O"
],
"chemical_system": "Ba-Na-O",
"density": 4.276527359106488,
"density_atomic": 0.048904347957187545,
"volume": 572.546228906111,
"volume_molar": 12.314121364570648,
"formula_full": "Ba8 Na8 O12",
"formula_reduced": "Ba2Na2O3",
"formula_anonymous": "A2B2C3",
"energy": -145.50651301,
"energy_per_atom": -5.196661178928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.26251301,
"band_gap": 1.9318,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.6e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.383000Z",
"spacegroup": 96
},
{
"id": "mp-1105801",
"created_at": "2022-09-04T14:41:12.837096Z",
"structure_string": "Er6 Tl10\n1.0\n5.133335 3.960637 0.000000\n-5.133335 3.960637 0.000000\n0.000000 0.000000 10.602436\nEr Tl\n6 10\ndirect\n0.617138 0.617138 0.250000 Er\n0.382862 0.382862 0.750000 Er\n0.794977 0.205023 0.500000 Er\n0.794977 0.205023 0.000000 Er\n0.205023 0.794977 0.500000 Er\n0.205023 0.794977 0.000000 Er\n0.002032 0.002032 0.250000 Tl\n0.997968 0.997968 0.750000 Tl\n0.302120 0.302120 0.043217 Tl\n0.697880 0.697880 0.956783 Tl\n0.302120 0.302120 0.456783 Tl\n0.697880 0.697880 0.543217 Tl\n0.061559 0.516012 0.250000 Tl\n0.483988 0.938441 0.750000 Tl\n0.938441 0.483988 0.750000 Tl\n0.516012 0.061559 0.250000 Tl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Er",
"Tl"
],
"chemical_system": "Er-Tl",
"density": 11.737521622715906,
"density_atomic": 0.03711245465572494,
"volume": 431.12211650844955,
"volume_molar": 16.226737939768768,
"formula_full": "Er6 Tl10",
"formula_reduced": "Er3Tl5",
"formula_anonymous": "A3B5",
"energy": -54.88970273,
"energy_per_atom": -3.430606420625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.88970273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.004966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.360000Z",
"spacegroup": 63
},
{
"id": "mp-1080173",
"created_at": "2022-09-04T14:41:08.928142Z",
"structure_string": "Ce2 Cu4 Sn4\n1.0\n4.471637 0.000000 0.000000\n0.000000 4.471637 0.000000\n0.000000 0.000000 10.540212\nCe Cu Sn\n2 4 4\ndirect\n0.000000 0.500000 0.237470 Ce\n0.500000 0.000000 0.762530 Ce\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.634177 Cu\n0.500000 0.000000 0.365823 Cu\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.000000 0.500000 0.872955 Sn\n0.500000 0.000000 0.127045 Sn\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ce",
"Cu",
"Sn"
],
"chemical_system": "Ce-Cu-Sn",
"density": 7.9518468899189445,
"density_atomic": 0.04744796294459372,
"volume": 210.75720387990677,
"volume_molar": 12.692095479488167,
"formula_full": "Ce2 Cu4 Sn4",
"formula_reduced": "Ce(CuSn)2",
"formula_anonymous": "AB2C2",
"energy": -47.9389244,
"energy_per_atom": -4.79389244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.9389244,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0919933,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.098000Z",
"spacegroup": 129
},
{
"id": "mp-1227688",
"created_at": "2022-09-04T14:41:13.476105Z",
"structure_string": "Ba1 Sr3 Ti4 O12\n1.0\n3.968352 0.000000 0.000000\n0.000000 3.968352 0.000000\n0.000000 0.000000 15.876415\nBa Sr Ti O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.250920 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.749080 Sr\n0.500000 0.500000 0.128175 Ti\n0.500000 0.500000 0.375439 Ti\n0.500000 0.500000 0.624561 Ti\n0.500000 0.500000 0.871825 Ti\n0.000000 0.500000 0.129738 O\n0.000000 0.500000 0.375192 O\n0.000000 0.500000 0.624808 O\n0.000000 0.500000 0.870262 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.251433 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.748567 O\n0.500000 0.000000 0.129738 O\n0.500000 0.000000 0.375192 O\n0.500000 0.000000 0.624808 O\n0.500000 0.000000 0.870262 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"Ti",
"O"
],
"chemical_system": "Ba-O-Sr-Ti",
"density": 5.204717929046109,
"density_atomic": 0.07999395645758982,
"volume": 250.01888749687419,
"volume_molar": 7.528244665823902,
"formula_full": "Ba1 Sr3 Ti4 O12",
"formula_reduced": "BaSr3Ti4O12",
"formula_anonymous": "AB3C4D12",
"energy": -168.61588479,
"energy_per_atom": -8.430794239499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.37188479000002,
"band_gap": 1.7434000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048458,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.572000Z",
"spacegroup": 123
},
{
"id": "mp-1184594",
"created_at": "2022-09-04T14:41:15.809926Z",
"structure_string": "Hf2 Tc1 Pd1\n1.0\n0.000000 3.289763 3.289763\n3.289763 0.000000 3.289763\n3.289763 3.289763 0.000000\nHf Tc Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Hf\n0.750000 0.750000 0.750000 Hf\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Tc",
"Pd"
],
"chemical_system": "Hf-Pd-Tc",
"density": 13.091749135746793,
"density_atomic": 0.05617410482174641,
"volume": 71.20718723854945,
"volume_molar": 10.720492616855513,
"formula_full": "Hf2 Tc1 Pd1",
"formula_reduced": "Hf2TcPd",
"formula_anonymous": "ABC2",
"energy": -37.94367255,
"energy_per_atom": -9.4859181375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.94367255,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0168328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.199000Z",
"spacegroup": 225
},
{
"id": "mp-728136",
"created_at": "2022-09-04T14:41:08.941849Z",
"structure_string": "Zn4 C32 N8 Cl16\n1.0\n9.692089 0.000000 0.000000\n0.000000 11.935022 0.000000\n0.000000 0.000000 15.947764\nZn C N Cl\n4 32 8 16\ndirect\n0.250000 0.755308 0.087750 Zn\n0.250000 0.255308 0.412250 Zn\n0.750000 0.244692 0.912250 Zn\n0.750000 0.744692 0.587750 Zn\n0.250000 0.635966 0.363175 C\n0.250000 0.135966 0.136825 C\n0.750000 0.364034 0.636825 C\n0.750000 0.864034 0.863175 C\n0.250000 0.639480 0.520751 C\n0.250000 0.139480 0.979249 C\n0.750000 0.360520 0.479249 C\n0.750000 0.860520 0.020751 C\n0.320015 0.638848 0.287348 C\n0.179985 0.138848 0.212652 C\n0.820015 0.361152 0.712652 C\n0.679985 0.861152 0.787348 C\n0.679985 0.361152 0.712652 C\n0.820015 0.861152 0.787348 C\n0.179985 0.638848 0.287348 C\n0.320015 0.138848 0.212652 C\n0.250000 0.995984 0.712517 C\n0.250000 0.495984 0.787483 C\n0.750000 0.004016 0.287483 C\n0.750000 0.504016 0.212517 C\n0.250000 0.975614 0.625551 C\n0.250000 0.475614 0.874449 C\n0.750000 0.024386 0.374449 C\n0.750000 0.524386 0.125551 C\n0.356578 0.937592 0.572858 C\n0.143422 0.437592 0.927142 C\n0.856578 0.062408 0.427142 C\n0.643422 0.562408 0.072858 C\n0.643422 0.062408 0.427142 C\n0.856578 0.562408 0.072858 C\n0.143422 0.937592 0.572858 C\n0.356578 0.437592 0.927142 C\n0.250000 0.632334 0.445730 N\n0.250000 0.132334 0.054270 N\n0.750000 0.367666 0.554270 N\n0.750000 0.867666 0.945730 N\n0.250000 0.020307 0.783460 N\n0.250000 0.520307 0.716540 N\n0.750000 0.979693 0.216540 N\n0.750000 0.479693 0.283460 N\n0.250000 0.461695 0.029615 Cl\n0.250000 0.961695 0.470385 Cl\n0.750000 0.538305 0.970385 Cl\n0.750000 0.038305 0.529615 Cl\n0.072515 0.733525 0.178055 Cl\n0.427485 0.233525 0.321945 Cl\n0.572515 0.266475 0.821945 Cl\n0.927485 0.766475 0.678055 Cl\n0.927485 0.266475 0.821945 Cl\n0.572515 0.766475 0.678055 Cl\n0.427485 0.733525 0.178055 Cl\n0.072515 0.233525 0.321945 Cl\n0.250000 0.802002 0.958930 Cl\n0.250000 0.302002 0.541070 Cl\n0.750000 0.197998 0.041070 Cl\n0.750000 0.697998 0.458930 Cl\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Zn",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-Zn",
"density": 1.1929337451678812,
"density_atomic": 0.0325245152718109,
"volume": 1844.762312322674,
"volume_molar": 18.51569718925038,
"formula_full": "Zn4 C32 N8 Cl16",
"formula_reduced": "ZnC8(NCl2)2",
"formula_anonymous": "AB2C4D8",
"energy": -348.27003603,
"energy_per_atom": -5.804500600500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -335.55803603,
"band_gap": 0.7426000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025803,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.068000Z",
"spacegroup": 62
},
{
"id": "mp-1184624",
"created_at": "2022-09-04T14:41:12.725795Z",
"structure_string": "Ho2 Mg1 Cd1\n1.0\n0.000000 3.750536 3.750536\n3.750536 0.000000 3.750536\n3.750536 3.750536 0.000000\nHo Mg Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Mg",
"Cd"
],
"chemical_system": "Cd-Ho-Mg",
"density": 7.342806399016124,
"density_atomic": 0.03790966793672749,
"volume": 105.51398146446797,
"volume_molar": 15.885501213176427,
"formula_full": "Ho2 Mg1 Cd1",
"formula_reduced": "Ho2MgCd",
"formula_anonymous": "ABC2",
"energy": -12.43737071,
"energy_per_atom": -3.1093426775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.43737071,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0118679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.654000Z",
"spacegroup": 225
}
]
}