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=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12181",
"results": [
{
"id": "mp-945",
"created_at": "2022-09-04T14:41:53.590304Z",
"structure_string": "Ni1 Pt1\n1.0\n2.718763 0.000000 0.000000\n0.000000 2.718763 0.000000\n0.000000 0.000000 3.627736\nNi Pt\n1 1\ndirect\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ni",
"Pt"
],
"chemical_system": "Ni-Pt",
"density": 15.71533577019697,
"density_atomic": 0.07458502146487017,
"volume": 26.815035522139087,
"volume_molar": 8.074195919936084,
"formula_full": "Ni1 Pt1",
"formula_reduced": "NiPt",
"formula_anonymous": "AB",
"energy": -12.03916604,
"energy_per_atom": -6.01958302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.03916604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9215788,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.513000Z",
"spacegroup": 123
},
{
"id": "mp-1246793",
"created_at": "2022-09-04T14:41:50.329988Z",
"structure_string": "Mn10 Fe1 N8\n1.0\n8.249151 -0.280515 0.894456\n1.072916 3.797332 0.000000\n2.384879 -0.673835 6.719027\nMn Fe N\n10 1 8\ndirect\n0.389974 0.805013 0.805201 Mn\n0.610026 0.194987 0.194799 Mn\n0.994922 0.002538 0.768809 Mn\n0.005078 0.997462 0.231191 Mn\n0.735206 0.632398 0.362085 Mn\n0.264794 0.367602 0.637915 Mn\n0.724578 0.637711 0.900251 Mn\n0.275422 0.362289 0.099749 Mn\n0.332047 0.833977 0.338575 Mn\n0.667953 0.166023 0.661425 Mn\n0.000000 0.500000 0.500000 Fe\n0.280818 0.859590 0.092490 N\n0.719182 0.140410 0.907510 N\n0.269093 0.865453 0.639430 N\n0.730907 0.134547 0.360570 N\n0.646304 0.676848 0.671375 N\n0.353696 0.323152 0.328625 N\n0.005471 0.497265 0.230610 N\n0.994529 0.502735 0.769390 N\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Mn",
"Fe",
"N"
],
"chemical_system": "Fe-Mn-N",
"density": 5.845823654600582,
"density_atomic": 0.09325284008334775,
"volume": 203.74714574932125,
"volume_molar": 6.4578631113192015,
"formula_full": "Mn10 Fe1 N8",
"formula_reduced": "Mn10FeN8",
"formula_anonymous": "AB8C10",
"energy": -171.85295676,
"energy_per_atom": -9.044892461052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.96495676,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.5786323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.980000Z",
"spacegroup": 71
},
{
"id": "mp-828605",
"created_at": "2022-09-04T14:41:46.926124Z",
"structure_string": "Rb16 Fe4 O16\n1.0\n6.868618 0.000000 0.000000\n0.000000 10.889334 0.000000\n0.000000 3.914901 10.518373\nRb Fe O\n16 4 16\ndirect\n0.686941 0.285782 0.087848 Rb\n0.180366 0.397498 0.122530 Rb\n0.382915 0.073718 0.342006 Rb\n0.813059 0.785782 0.087848 Rb\n0.319634 0.897498 0.122530 Rb\n0.916173 0.204508 0.435222 Rb\n0.117085 0.573718 0.342006 Rb\n0.416173 0.295492 0.564778 Rb\n0.583827 0.704508 0.435222 Rb\n0.882915 0.426282 0.657994 Rb\n0.083827 0.795492 0.564778 Rb\n0.680366 0.102502 0.877470 Rb\n0.186941 0.214218 0.912152 Rb\n0.617085 0.926282 0.657994 Rb\n0.819634 0.602502 0.877470 Rb\n0.313059 0.714218 0.912152 Rb\n0.624111 0.486839 0.260751 Fe\n0.875889 0.986839 0.260751 Fe\n0.124111 0.013161 0.739249 Fe\n0.375889 0.513161 0.739249 Fe\n0.038409 0.126549 0.176172 O\n0.837425 0.511091 0.153797 O\n0.472217 0.338325 0.298537 O\n0.461591 0.626549 0.176172 O\n0.662575 0.011091 0.153797 O\n0.737931 0.464177 0.414592 O\n0.237931 0.035823 0.585408 O\n0.027783 0.838325 0.298537 O\n0.972217 0.161675 0.701463 O\n0.762069 0.964177 0.414592 O\n0.262069 0.535823 0.585408 O\n0.337425 0.988909 0.846203 O\n0.538409 0.373451 0.823828 O\n0.527783 0.661675 0.701463 O\n0.162575 0.488909 0.846203 O\n0.961591 0.873451 0.823828 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.898187225781302,
"density_atomic": 0.045759708658353646,
"volume": 786.7182955376626,
"volume_molar": 13.160356428319677,
"formula_full": "Rb16 Fe4 O16",
"formula_reduced": "Rb4FeO4",
"formula_anonymous": "AB4C4",
"energy": -183.6988816,
"energy_per_atom": -5.102746711111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.6828816,
"band_gap": 0.2417,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0009827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.272000Z",
"spacegroup": 14
},
{
"id": "mp-1202087",
"created_at": "2022-09-04T14:41:53.811059Z",
"structure_string": "Na4 Ca2 P4 O22\n1.0\n8.618927 5.033239 0.000000\n-8.618927 5.033239 0.000000\n0.000000 1.617729 5.794408\nNa Ca P O\n4 2 4 22\ndirect\n0.785032 0.920171 0.683014 Na\n0.920171 0.785032 0.183014 Na\n0.304176 0.154328 0.217768 Na\n0.154328 0.304176 0.717768 Na\n0.497175 0.017027 0.535097 Ca\n0.017027 0.497175 0.035097 Ca\n0.648373 0.226042 0.950102 P\n0.226042 0.648373 0.450102 P\n0.825446 0.083183 0.122462 P\n0.083183 0.825446 0.622462 P\n0.794560 0.393272 0.871828 O\n0.393272 0.794560 0.371828 O\n0.712954 0.101055 0.958342 O\n0.101055 0.712954 0.458342 O\n0.538688 0.177477 0.787873 O\n0.177477 0.538688 0.287873 O\n0.556551 0.197539 0.197723 O\n0.197539 0.556551 0.697723 O\n0.979443 0.244325 0.066841 O\n0.244325 0.979443 0.566841 O\n0.852527 0.957896 0.034813 O\n0.957896 0.852527 0.534813 O\n0.733808 0.030158 0.372598 O\n0.030158 0.733808 0.872598 O\n0.764604 0.449045 0.237128 O\n0.449045 0.764604 0.737128 O\n0.447038 0.459472 0.029051 O\n0.459472 0.447038 0.529051 O\n0.575046 0.582381 0.467583 O\n0.582381 0.575046 0.967583 O\n0.078369 0.137838 0.435778 O\n0.137838 0.078369 0.935778 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Ca",
"P",
"O"
],
"chemical_system": "Ca-Na-O-P",
"density": 2.14033729777776,
"density_atomic": 0.06365172172093538,
"volume": 502.735811928164,
"volume_molar": 9.461080701638409,
"formula_full": "Na4 Ca2 P4 O22",
"formula_reduced": "Na2CaP2O11",
"formula_anonymous": "AB2C2D11",
"energy": -191.40181477,
"energy_per_atom": -5.9813067115625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.85981477,
"band_gap": 0.2321,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.000044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.309000Z",
"spacegroup": 9
},
{
"id": "mp-25257",
"created_at": "2022-09-04T14:41:50.336944Z",
"structure_string": "Li15 Bi4 Pd2 O20\n1.0\n5.403385 0.000000 0.000000\n-2.013686 7.868185 0.000000\n-2.627361 -1.202188 10.837900\nLi Bi Pd O\n15 4 2 20\ndirect\n0.512834 0.959323 0.392683 Li\n0.465202 0.873884 0.088710 Li\n0.020850 0.814372 0.459455 Li\n0.018106 0.726057 0.199282 Li\n0.482597 0.040649 0.618566 Li\n0.526117 0.116427 0.899460 Li\n0.972597 0.188919 0.543475 Li\n0.983308 0.269389 0.795999 Li\n0.520886 0.226961 0.198389 Li\n0.991154 0.550876 0.616662 Li\n0.532761 0.309502 0.463243 Li\n0.048650 0.627647 0.900051 Li\n0.967769 0.375385 0.090858 Li\n0.458658 0.697098 0.544488 Li\n0.013736 0.459654 0.391102 Li\n0.503134 0.592016 0.280524 Bi\n0.998320 0.903221 0.720449 Bi\n0.500674 0.412059 0.721508 Bi\n0.001510 0.093284 0.279505 Bi\n0.498947 0.494242 0.001368 Pd\n0.997965 0.005125 0.999567 Pd\n0.217801 0.899453 0.913753 O\n0.214144 0.980907 0.164461 O\n0.251070 0.066635 0.443308 O\n0.742175 0.934828 0.557447 O\n0.802439 0.035128 0.835346 O\n0.751687 0.561495 0.443093 O\n0.254618 0.160155 0.734848 O\n0.770971 0.106861 0.091391 O\n0.268798 0.494942 0.837828 O\n0.758662 0.199966 0.359553 O\n0.732519 0.294007 0.640239 O\n0.723634 0.483663 0.167098 O\n0.723997 0.394175 0.911861 O\n0.799902 0.644485 0.733520 O\n0.249521 0.335245 0.255113 O\n0.277236 0.603756 0.090603 O\n0.247806 0.440693 0.557761 O\n0.258435 0.700242 0.358177 O\n0.230860 0.806505 0.629140 O\n0.751492 0.835638 0.258266 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Li",
"Bi",
"Pd",
"O"
],
"chemical_system": "Bi-Li-O-Pd",
"density": 5.307943685246758,
"density_atomic": 0.08898119658928455,
"volume": 460.7715064705859,
"volume_molar": 6.767880171129558,
"formula_full": "Li15 Bi4 Pd2 O20",
"formula_reduced": "Li15Bi4(PdO10)2",
"formula_anonymous": "A2B4C15D20",
"energy": -227.67915844,
"energy_per_atom": -5.553150205853659,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -213.93915844,
"band_gap": 0.0342,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0245692,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.542000Z",
"spacegroup": 1
},
{
"id": "mp-694909",
"created_at": "2022-09-04T14:41:46.938460Z",
"structure_string": "Li11 Fe3 B24 Pb2 O48\n1.0\n9.575089 0.000000 0.000000\n-1.788129 9.466232 0.000000\n-1.777991 -2.186882 9.225455\nLi Fe B Pb O\n11 3 24 2 48\ndirect\n0.802378 0.713956 0.112380 Li\n0.613858 0.305034 0.216155 Li\n0.213443 0.610783 0.300043 Li\n0.285604 0.887226 0.194557 Li\n0.885631 0.196393 0.283212 Li\n0.696892 0.785274 0.386604 Li\n0.109603 0.800130 0.714086 Li\n0.718318 0.112189 0.804768 Li\n0.785206 0.389531 0.696838 Li\n0.388990 0.696327 0.787386 Li\n0.193162 0.288314 0.895676 Li\n0.997649 0.998197 0.000763 Fe\n0.502635 0.507964 0.496661 Fe\n0.302280 0.214598 0.612513 Fe\n0.950411 0.297137 0.037351 B\n0.515517 0.766638 0.097557 B\n0.266831 0.597291 0.014996 B\n0.463580 0.549450 0.203519 B\n0.703190 0.962951 0.049933 B\n0.597677 0.014820 0.266178 B\n0.903106 0.484901 0.233809 B\n0.795879 0.535905 0.450148 B\n0.035210 0.951421 0.296634 B\n0.450325 0.798376 0.536695 B\n0.229844 0.898966 0.479934 B\n0.012723 0.267007 0.599068 B\n0.983808 0.732388 0.402210 B\n0.767710 0.096721 0.514748 B\n0.549360 0.199032 0.463297 B\n0.965853 0.047639 0.702841 B\n0.207554 0.469583 0.549740 B\n0.096709 0.515405 0.767697 B\n0.405790 0.982247 0.740175 B\n0.295269 0.035903 0.951015 B\n0.537617 0.453303 0.793332 B\n0.734036 0.402881 0.985475 B\n0.486660 0.228155 0.907794 B\n0.049272 0.702792 0.963363 B\n0.243993 0.251126 0.232423 Pb\n0.756074 0.752494 0.754573 Pb\n0.641056 0.815867 0.031018 O\n0.814212 0.516213 0.108699 O\n0.566284 0.664305 0.190126 O\n0.606124 0.316090 0.016573 O\n0.164396 0.689842 0.066043 O\n0.315281 0.529067 0.139058 O\n0.497325 0.451809 0.285742 O\n0.690298 0.066451 0.164800 O\n0.050004 0.216122 0.002523 O\n0.530129 0.141683 0.317227 O\n0.017610 0.609311 0.314712 O\n0.285032 0.498282 0.450279 O\n0.216005 0.003198 0.049658 O\n0.483179 0.891628 0.185883 O\n0.970155 0.359517 0.184404 O\n0.444105 0.275267 0.503108 O\n0.810758 0.433562 0.335747 O\n0.003230 0.049966 0.216034 O\n0.150262 0.316496 0.539019 O\n0.184143 0.972988 0.363295 O\n0.335914 0.813969 0.434403 O\n0.313869 0.019582 0.610943 O\n0.893143 0.186197 0.483095 O\n0.933736 0.834914 0.309300 O\n0.072498 0.163384 0.687720 O\n0.108987 0.815121 0.517221 O\n0.686323 0.983500 0.391822 O\n0.664273 0.189149 0.567109 O\n0.818954 0.033758 0.641322 O\n0.859397 0.683765 0.469671 O\n0.999850 0.950934 0.784255 O\n0.188290 0.567721 0.663219 O\n0.548224 0.717965 0.502888 O\n0.030256 0.639502 0.815988 O\n0.518477 0.107866 0.815644 O\n0.783858 0.997631 0.950571 O\n0.712618 0.500538 0.546806 O\n0.982821 0.390205 0.685317 O\n0.467501 0.860662 0.684179 O\n0.950284 0.784304 0.996361 O\n0.309502 0.933937 0.835102 O\n0.499662 0.546589 0.711512 O\n0.682082 0.468827 0.859941 O\n0.834699 0.309221 0.934286 O\n0.391310 0.685218 0.982943 O\n0.430236 0.331218 0.801014 O\n0.186054 0.482688 0.890023 O\n0.357946 0.183526 0.967250 O\n",
"nsites": 88,
"nelements": 5,
"elements": [
"Li",
"Fe",
"B",
"Pb",
"O"
],
"chemical_system": "B-Fe-Li-O-Pb",
"density": 3.3475501186480097,
"density_atomic": 0.10523856412261601,
"volume": 836.1953693844498,
"volume_molar": 5.722370701469718,
"formula_full": "Li11 Fe3 B24 Pb2 O48",
"formula_reduced": "Li11Fe3B24(PbO24)2",
"formula_anonymous": "A2B3C11D24E48",
"energy": -685.6107441600001,
"energy_per_atom": -7.791031183636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -645.86674416,
"band_gap": 1.1731000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9509725,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.910000Z",
"spacegroup": 1
},
{
"id": "mp-697969",
"created_at": "2022-09-04T14:41:55.559979Z",
"structure_string": "Rb8 Cu12 H8 S12 O56\n1.0\n5.282620 0.000000 0.000000\n0.000000 16.333985 0.000000\n0.000000 0.000000 17.687901\nRb Cu H S O\n8 12 8 12 56\ndirect\n0.278488 0.384734 0.445039 Rb\n0.221512 0.884734 0.054961 Rb\n0.721512 0.615266 0.945039 Rb\n0.778488 0.115266 0.554961 Rb\n0.721512 0.615266 0.554961 Rb\n0.778488 0.115266 0.945039 Rb\n0.278488 0.384734 0.054961 Rb\n0.221512 0.884734 0.445039 Rb\n0.296481 0.287292 0.677527 Cu\n0.203519 0.787292 0.822473 Cu\n0.703519 0.712708 0.177527 Cu\n0.796481 0.212708 0.322473 Cu\n0.703519 0.712708 0.322473 Cu\n0.796481 0.212708 0.177527 Cu\n0.296481 0.287292 0.822473 Cu\n0.203519 0.787292 0.677527 Cu\n0.601739 0.957169 0.750000 Cu\n0.898261 0.457169 0.750000 Cu\n0.398261 0.042831 0.250000 Cu\n0.101739 0.542831 0.250000 Cu\n0.697130 0.133554 0.750000 H\n0.802870 0.633554 0.750000 H\n0.302870 0.866446 0.250000 H\n0.197130 0.366446 0.250000 H\n0.100019 0.737611 0.750000 H\n0.399981 0.237611 0.750000 H\n0.899981 0.262389 0.250000 H\n0.600019 0.762389 0.250000 H\n0.832378 0.369464 0.586963 S\n0.667622 0.869464 0.913037 S\n0.167622 0.630536 0.086963 S\n0.332378 0.130536 0.413037 S\n0.167622 0.630536 0.413037 S\n0.332378 0.130536 0.086963 S\n0.832378 0.369464 0.913037 S\n0.667622 0.869464 0.586963 S\n0.100344 0.117718 0.750000 S\n0.399656 0.617718 0.750000 S\n0.899656 0.882282 0.250000 S\n0.600344 0.382282 0.250000 S\n0.788009 0.401220 0.510064 O\n0.711991 0.901220 0.989936 O\n0.211991 0.598780 0.010064 O\n0.288009 0.098780 0.489936 O\n0.211991 0.598780 0.489936 O\n0.288009 0.098780 0.010064 O\n0.788009 0.401220 0.989936 O\n0.711991 0.901220 0.510064 O\n0.852275 0.442744 0.638709 O\n0.647725 0.942744 0.861291 O\n0.147725 0.557256 0.138709 O\n0.352275 0.057256 0.361291 O\n0.147725 0.557256 0.361291 O\n0.352275 0.057256 0.138709 O\n0.852275 0.442744 0.861291 O\n0.647725 0.942744 0.638709 O\n0.629108 0.310657 0.607753 O\n0.870892 0.810657 0.892247 O\n0.370892 0.689343 0.107753 O\n0.129108 0.189343 0.392247 O\n0.370892 0.689343 0.392247 O\n0.129108 0.189343 0.107753 O\n0.629108 0.310657 0.892247 O\n0.870892 0.810657 0.607753 O\n0.082786 0.324569 0.589628 O\n0.417214 0.824569 0.910372 O\n0.917214 0.675431 0.089628 O\n0.582786 0.175431 0.410372 O\n0.917214 0.675431 0.410372 O\n0.582786 0.175431 0.089628 O\n0.082786 0.324569 0.910372 O\n0.417214 0.824569 0.589628 O\n0.265234 0.047206 0.750000 O\n0.234766 0.547206 0.750000 O\n0.734766 0.952794 0.250000 O\n0.765234 0.452794 0.250000 O\n0.110614 0.165537 0.679565 O\n0.389386 0.665537 0.820435 O\n0.889386 0.834463 0.179565 O\n0.610614 0.334463 0.320435 O\n0.889386 0.834463 0.320435 O\n0.610614 0.334463 0.179565 O\n0.110614 0.165537 0.820435 O\n0.389386 0.665537 0.679565 O\n0.805051 0.084303 0.750000 O\n0.694949 0.584303 0.750000 O\n0.194949 0.915697 0.250000 O\n0.305051 0.415697 0.250000 O\n0.531620 0.352861 0.750000 O\n0.968380 0.852861 0.750000 O\n0.468380 0.647139 0.250000 O\n0.031620 0.147139 0.250000 O\n0.966415 0.932335 0.750000 O\n0.533585 0.432335 0.750000 O\n0.033585 0.067665 0.250000 O\n0.466415 0.567665 0.250000 O\n",
"nsites": 96,
"nelements": 5,
"elements": [
"Rb",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-Rb-S",
"density": 2.9758098052290074,
"density_atomic": 0.06290040047591122,
"volume": 1526.2223972129532,
"volume_molar": 9.57408969487608,
"formula_full": "Rb8 Cu12 H8 S12 O56",
"formula_reduced": "Rb2Cu3H2S3O14",
"formula_anonymous": "A2B2C3D3E14",
"energy": -547.35785687,
"energy_per_atom": -5.701644342395833,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.88585687,
"band_gap": 0.2840000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.2285284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.498000Z",
"spacegroup": 62
},
{
"id": "mp-1203158",
"created_at": "2022-09-04T14:41:55.714489Z",
"structure_string": "K8 Cu4 S8 O40\n1.0\n9.895544 0.000000 0.000000\n0.000000 8.010114 0.000000\n0.000000 0.584070 12.621712\nK Cu S O\n8 4 8 40\ndirect\n0.944221 0.221698 0.886529 K\n0.444221 0.278302 0.113471 K\n0.055779 0.778302 0.113471 K\n0.555779 0.721698 0.886529 K\n0.734303 0.031845 0.611171 K\n0.234303 0.468155 0.388829 K\n0.265697 0.968155 0.388829 K\n0.765697 0.531845 0.611171 K\n0.320618 0.145021 0.740572 Cu\n0.820618 0.354979 0.259428 Cu\n0.679382 0.854979 0.259428 Cu\n0.179382 0.645021 0.740572 Cu\n0.582825 0.235585 0.857373 S\n0.082825 0.264415 0.142627 S\n0.417175 0.764415 0.142627 S\n0.917175 0.735585 0.857373 S\n0.081020 0.258970 0.606786 S\n0.581020 0.241030 0.393214 S\n0.918980 0.741030 0.393214 S\n0.418980 0.758970 0.606786 S\n0.492987 0.363515 0.897680 O\n0.992987 0.136485 0.102320 O\n0.507013 0.636485 0.102320 O\n0.007013 0.863515 0.897680 O\n0.674561 0.297758 0.772392 O\n0.174561 0.202242 0.227608 O\n0.325439 0.702242 0.227608 O\n0.825439 0.797758 0.772392 O\n0.654346 0.141625 0.942713 O\n0.154346 0.358375 0.057287 O\n0.345654 0.858375 0.057287 O\n0.845654 0.641625 0.942713 O\n0.495006 0.097635 0.801098 O\n0.995006 0.402365 0.198902 O\n0.504994 0.902365 0.198902 O\n0.004994 0.597635 0.801098 O\n0.934883 0.261015 0.628383 O\n0.434883 0.238985 0.371617 O\n0.065117 0.738985 0.371617 O\n0.565117 0.761015 0.628383 O\n0.117484 0.171747 0.512705 O\n0.617484 0.328253 0.487295 O\n0.882516 0.828253 0.487295 O\n0.382516 0.671747 0.512705 O\n0.134510 0.165722 0.710588 O\n0.634510 0.334278 0.289412 O\n0.865490 0.834278 0.289412 O\n0.365490 0.665722 0.710588 O\n0.138822 0.430980 0.603304 O\n0.638822 0.069020 0.396696 O\n0.861178 0.569020 0.396696 O\n0.361178 0.930980 0.603304 O\n0.219337 0.483633 0.835099 O\n0.719337 0.016367 0.164901 O\n0.780663 0.516367 0.164901 O\n0.280663 0.983633 0.835099 O\n0.369456 0.308510 0.652443 O\n0.869456 0.191490 0.347557 O\n0.630544 0.691490 0.347557 O\n0.130544 0.808510 0.652443 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"K",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-K-O-S",
"density": 2.4290430718071088,
"density_atomic": 0.05997283967263069,
"volume": 1000.4528771276727,
"volume_molar": 10.041446749683047,
"formula_full": "K8 Cu4 S8 O40",
"formula_reduced": "K2Cu(SO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -348.84387993,
"energy_per_atom": -5.8140646655,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.36387993,
"band_gap": 0.0477999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0130394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:31.797000Z",
"spacegroup": 14
},
{
"id": "mp-610706",
"created_at": "2022-09-04T14:41:50.347810Z",
"structure_string": "Cs2 Co1 F6\n1.0\n0.000000 4.525422 4.525422\n4.525422 0.000000 4.525422\n4.525422 4.525422 0.000000\nCs Co F\n2 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.000000 0.000000 0.000000 Co\n0.799218 0.200782 0.799218 F\n0.200782 0.200782 0.799218 F\n0.799218 0.799218 0.200782 F\n0.200782 0.799218 0.200782 F\n0.200782 0.799218 0.799218 F\n0.799218 0.200782 0.200782 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Cs",
"Co",
"F"
],
"chemical_system": "Co-Cs-F",
"density": 3.9304624791861564,
"density_atomic": 0.048555145776707824,
"volume": 185.3562553676309,
"volume_molar": 12.40268289522643,
"formula_full": "Cs2 Co1 F6",
"formula_reduced": "Cs2CoF6",
"formula_anonymous": "AB2C6",
"energy": -42.68904404,
"energy_per_atom": -4.743227115555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.27904404,
"band_gap": 1.2747,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.121000Z",
"spacegroup": 225
},
{
"id": "mp-1031455",
"created_at": "2022-09-04T14:41:46.960946Z",
"structure_string": "Mg6 V1 C1 O8\n1.0\n8.565260 0.000000 0.000000\n0.000000 4.250426 0.000000\n0.000000 0.000000 4.250426\nMg V C O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247037 0.000000 0.500000 Mg\n0.752963 0.000000 0.500000 Mg\n0.247037 0.500000 0.000000 Mg\n0.752963 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 C\n0.251158 0.000000 0.000000 O\n0.748842 0.000000 0.000000 O\n0.252517 0.500000 0.500000 O\n0.747483 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"V",
"C",
"O"
],
"chemical_system": "C-Mg-O-V",
"density": 3.613986847039222,
"density_atomic": 0.10339856536777081,
"volume": 154.74102511084914,
"volume_molar": 5.824201466026426,
"formula_full": "Mg6 V1 C1 O8",
"formula_reduced": "Mg6VCO8",
"formula_anonymous": "ABC6D8",
"energy": -104.18661193,
"energy_per_atom": -6.511663245625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.99061193,
"band_gap": 0.1989,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.3333052,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.044000Z",
"spacegroup": 123
},
{
"id": "mp-1206159",
"created_at": "2022-09-04T14:41:55.720714Z",
"structure_string": "La2 P3 Rh3\n1.0\n5.824597 0.000000 0.000000\n0.000000 5.824597 0.000000\n0.000000 0.000000 18.877460\nLa P Rh\n2 3 3\ndirect\n0.500000 0.500000 0.762075 La\n0.500000 0.500000 0.237925 La\n0.500000 0.500000 0.386072 P\n0.500000 0.500000 0.613928 P\n0.500000 0.500000 0.000000 P\n0.500000 0.500000 0.123041 Rh\n0.500000 0.500000 0.876959 Rh\n0.500000 0.500000 0.500000 Rh\n",
"nsites": 8,
"nelements": 3,
"elements": [
"La",
"P",
"Rh"
],
"chemical_system": "La-P-Rh",
"density": 1.761693950595074,
"density_atomic": 0.01249150205949795,
"volume": 640.4353905475424,
"volume_molar": 48.20990086953592,
"formula_full": "La2 P3 Rh3",
"formula_reduced": "La2(PRh)3",
"formula_anonymous": "A2B3C3",
"energy": -39.42933894,
"energy_per_atom": -4.9286673675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.42933894,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.304000Z",
"spacegroup": 123
},
{
"id": "mp-27763",
"created_at": "2022-09-04T14:41:56.682435Z",
"structure_string": "U2 I2 N2\n1.0\n3.909559 0.000000 0.000000\n0.000000 3.909559 0.000000\n0.000000 0.000000 9.524563\nU I N\n2 2 2\ndirect\n0.000000 0.500000 0.880182 U\n0.500000 0.000000 0.119818 U\n0.000000 0.500000 0.327670 I\n0.500000 0.000000 0.672330 I\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"I",
"N"
],
"chemical_system": "I-N-U",
"density": 8.644682231130526,
"density_atomic": 0.04121455817447143,
"volume": 145.57962685419346,
"volume_molar": 14.611683411737152,
"formula_full": "U2 I2 N2",
"formula_reduced": "UIN",
"formula_anonymous": "ABC",
"energy": -51.65845369,
"energy_per_atom": -8.609742281666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.17845369,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.200000Z",
"spacegroup": 129
}
]
}