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=formula_anonymous&page=84",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=82",
"results": [
{
"id": "mp-685431",
"created_at": "2022-09-04T14:39:37.754375Z",
"structure_string": "Na11 Ti20 O40\n1.0\n1.506755 5.681276 0.000000\n-1.506755 5.681276 0.000000\n0.000000 3.293990 51.016370\nNa Ti O\n11 20 40\ndirect\n0.699997 0.699997 0.800291 Na\n0.300003 0.300003 0.199709 Na\n0.202967 0.202967 0.296274 Na\n0.549834 0.549834 0.450012 Na\n0.650752 0.650752 0.349518 Na\n0.099971 0.099971 0.399991 Na\n0.900029 0.900029 0.600009 Na\n0.000000 0.000000 0.500000 Na\n0.450166 0.450166 0.549988 Na\n0.349248 0.349248 0.650482 Na\n0.797033 0.797033 0.703726 Na\n0.969254 0.969254 0.774030 Ti\n0.430519 0.430519 0.825667 Ti\n0.873256 0.873256 0.875949 Ti\n0.323738 0.323738 0.925765 Ti\n0.774845 0.774845 0.975261 Ti\n0.225155 0.225155 0.024739 Ti\n0.676262 0.676262 0.074235 Ti\n0.126744 0.126744 0.124051 Ti\n0.569481 0.569481 0.174333 Ti\n0.030746 0.030746 0.225970 Ti\n0.470552 0.470552 0.274831 Ti\n0.925983 0.925983 0.325399 Ti\n0.374253 0.374253 0.375631 Ti\n0.825224 0.825224 0.424928 Ti\n0.275188 0.275188 0.474804 Ti\n0.724812 0.724812 0.525196 Ti\n0.174776 0.174776 0.575072 Ti\n0.625747 0.625747 0.624369 Ti\n0.074017 0.074017 0.674601 Ti\n0.529448 0.529448 0.725169 Ti\n0.578088 0.578088 0.762571 O\n0.034655 0.034655 0.810703 O\n0.364845 0.364845 0.789199 O\n0.475829 0.475829 0.860822 O\n0.825443 0.825443 0.837133 O\n0.925014 0.925014 0.910737 O\n0.275056 0.275056 0.887996 O\n0.375067 0.375067 0.961085 O\n0.725300 0.725300 0.938403 O\n0.824806 0.824806 0.011364 O\n0.175194 0.175194 0.988636 O\n0.274700 0.274700 0.061597 O\n0.624933 0.624933 0.038915 O\n0.724944 0.724944 0.112004 O\n0.074986 0.074986 0.089263 O\n0.174557 0.174557 0.162867 O\n0.524171 0.524171 0.139178 O\n0.635155 0.635155 0.210801 O\n0.965345 0.965345 0.189297 O\n0.079891 0.079891 0.262374 O\n0.421912 0.421912 0.237429 O\n0.539765 0.539765 0.311783 O\n0.862778 0.862778 0.289028 O\n0.991030 0.991030 0.362045 O\n0.310069 0.310069 0.338217 O\n0.441960 0.441960 0.412087 O\n0.757925 0.757925 0.387998 O\n0.891645 0.891645 0.462063 O\n0.208091 0.208091 0.438186 O\n0.341064 0.341064 0.511861 O\n0.658936 0.658936 0.488139 O\n0.791909 0.791909 0.561814 O\n0.108355 0.108355 0.537937 O\n0.242075 0.242075 0.612002 O\n0.558040 0.558040 0.587913 O\n0.689931 0.689931 0.661783 O\n0.008970 0.008970 0.637955 O\n0.137222 0.137222 0.710972 O\n0.460235 0.460235 0.688217 O\n0.920109 0.920109 0.737626 O\n",
"nsites": 71,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.5175518509671164,
"density_atomic": 0.08128871716652428,
"volume": 873.4299479047346,
"volume_molar": 7.408335338425041,
"formula_full": "Na11 Ti20 O40",
"formula_reduced": "Na11Ti20O40",
"formula_anonymous": "A11B20C40",
"energy": -585.67174307,
"energy_per_atom": -8.24889778971831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -558.19174307,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.5553631,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.053000Z",
"spacegroup": 12
},
{
"id": "mp-758104",
"created_at": "2022-09-04T14:45:10.078726Z",
"structure_string": "Mn11 Pd21\n1.0\n8.096599 0.000000 0.000000\n0.000000 8.096599 0.000000\n0.000000 0.000000 7.437554\nMn Pd\n11 21\ndirect\n0.500000 0.000000 0.500000 Mn\n0.242958 0.242958 0.000000 Mn\n0.250678 0.250678 0.500000 Mn\n0.757042 0.242958 0.000000 Mn\n0.749322 0.250678 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.242958 0.757042 0.000000 Mn\n0.250678 0.749322 0.500000 Mn\n0.757042 0.757042 0.000000 Mn\n0.749322 0.749322 0.500000 Mn\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.253201 0.000000 0.257031 Pd\n0.500000 0.000000 0.000000 Pd\n0.253201 0.000000 0.742969 Pd\n0.746799 0.000000 0.257031 Pd\n0.746799 0.000000 0.742969 Pd\n0.000000 0.253201 0.257031 Pd\n0.000000 0.253201 0.742969 Pd\n0.500000 0.250693 0.247940 Pd\n0.500000 0.250693 0.752060 Pd\n0.000000 0.500000 0.000000 Pd\n0.250693 0.500000 0.247940 Pd\n0.250693 0.500000 0.752060 Pd\n0.500000 0.500000 0.500000 Pd\n0.749307 0.500000 0.247940 Pd\n0.749307 0.500000 0.752060 Pd\n0.000000 0.746799 0.257031 Pd\n0.000000 0.746799 0.742969 Pd\n0.500000 0.749307 0.247940 Pd\n0.500000 0.749307 0.752060 Pd\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Mn",
"Pd"
],
"chemical_system": "Mn-Pd",
"density": 9.669416840517298,
"density_atomic": 0.06563184081749603,
"volume": 487.56822300601226,
"volume_molar": 9.175638965766488,
"formula_full": "Mn11 Pd21",
"formula_reduced": "Mn11Pd21",
"formula_anonymous": "A11B21",
"energy": -216.76960787,
"energy_per_atom": -6.7740502459375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.76960787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 48.2596997,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.050000Z",
"spacegroup": 123
},
{
"id": "mp-530102",
"created_at": "2022-09-04T14:40:58.048665Z",
"structure_string": "Li21 Mo11 O32\n1.0\n6.110123 10.186966 0.000000\n-6.110123 10.186966 0.000000\n0.000000 0.834975 5.192618\nLi Mo O\n21 11 32\ndirect\n0.371845 0.371845 0.745020 Li\n0.357152 0.642848 0.500000 Li\n0.872603 0.634330 0.990469 Li\n0.365670 0.127397 0.009531 Li\n0.628155 0.628155 0.254980 Li\n0.363810 0.877765 0.252795 Li\n0.752927 0.752927 0.500328 Li\n0.634330 0.872603 0.990469 Li\n0.127397 0.365670 0.009531 Li\n0.636190 0.122235 0.747205 Li\n0.881194 0.881194 0.745229 Li\n0.122235 0.636190 0.747205 Li\n0.000000 0.000000 0.000000 Li\n0.762799 0.237201 0.000000 Li\n0.237201 0.762799 0.000000 Li\n0.113547 0.886453 0.500000 Li\n0.886453 0.113547 0.500000 Li\n0.642848 0.357152 0.500000 Li\n0.118806 0.118806 0.254771 Li\n0.877765 0.363810 0.252795 Li\n0.247073 0.247073 0.499672 Li\n0.500000 0.500000 0.000000 Mo\n0.753183 0.497150 0.755259 Mo\n0.497150 0.753183 0.755259 Mo\n0.500000 0.000000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.751284 0.004132 0.238885 Mo\n0.004132 0.751284 0.238885 Mo\n0.502850 0.246817 0.244741 Mo\n0.246817 0.502850 0.244741 Mo\n0.248716 0.995868 0.761115 Mo\n0.995868 0.248716 0.761115 Mo\n0.435805 0.435805 0.364724 O\n0.680702 0.442291 0.105727 O\n0.442291 0.680702 0.105727 O\n0.564195 0.564195 0.635276 O\n0.441001 0.938490 0.875214 O\n0.938490 0.441001 0.875214 O\n0.680627 0.680627 0.871424 O\n0.556834 0.817865 0.402729 O\n0.817865 0.556834 0.402729 O\n0.681020 0.942685 0.604184 O\n0.182135 0.443166 0.597271 O\n0.443166 0.182135 0.597271 O\n0.942685 0.681020 0.604184 O\n0.558999 0.061510 0.124786 O\n0.061510 0.558999 0.124786 O\n0.817414 0.817414 0.142440 O\n0.683688 0.183400 0.374037 O\n0.934512 0.934512 0.371111 O\n0.183400 0.683688 0.374037 O\n0.805712 0.059263 0.899715 O\n0.557709 0.319298 0.894273 O\n0.319298 0.557709 0.894273 O\n0.059263 0.805712 0.899715 O\n0.194288 0.940737 0.100285 O\n0.940737 0.194288 0.100285 O\n0.065488 0.065488 0.628889 O\n0.316312 0.816600 0.625963 O\n0.816600 0.316312 0.625963 O\n0.182586 0.182586 0.857560 O\n0.318980 0.057315 0.395816 O\n0.057315 0.318980 0.395816 O\n0.319373 0.319373 0.128576 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 4.400641792194272,
"density_atomic": 0.09900765954257496,
"volume": 646.4146339352556,
"volume_molar": 6.082499867003096,
"formula_full": "Li21 Mo11 O32",
"formula_reduced": "Li21Mo11O32",
"formula_anonymous": "A11B21C32",
"energy": -453.24122973,
"energy_per_atom": -7.08189421453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.03522973,
"band_gap": 0.6619000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.0105361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.916000Z",
"spacegroup": 12
},
{
"id": "mp-1196617",
"created_at": "2022-09-04T14:40:32.271013Z",
"structure_string": "Si44 H252 C84\n1.0\n-9.906655 0.000000 0.586988\n0.011359 0.000000 -17.727098\n0.000000 -25.768834 0.000000\nSi H C\n44 252 84\ndirect\n0.928149 0.947010 0.513493 Si\n0.428149 0.447010 0.986507 Si\n0.071851 0.052990 0.486507 Si\n0.571851 0.552990 0.013493 Si\n0.791619 0.889377 0.444943 Si\n0.291619 0.389377 0.055057 Si\n0.208381 0.110623 0.555057 Si\n0.708381 0.610623 0.944943 Si\n0.743328 0.753441 0.443044 Si\n0.243328 0.253441 0.056956 Si\n0.256672 0.246559 0.556956 Si\n0.756672 0.746559 0.943044 Si\n0.948721 0.689320 0.437739 Si\n0.448721 0.189320 0.062261 Si\n0.051279 0.310680 0.562261 Si\n0.551279 0.810680 0.937739 Si\n0.932535 0.572392 0.392040 Si\n0.432535 0.072392 0.107960 Si\n0.067465 0.427608 0.607960 Si\n0.567465 0.927608 0.892040 Si\n0.866224 0.574556 0.303460 Si\n0.366224 0.074556 0.196540 Si\n0.133776 0.425444 0.696540 Si\n0.633776 0.925444 0.803460 Si\n0.728066 0.678826 0.291398 Si\n0.228066 0.178826 0.208602 Si\n0.271934 0.321174 0.708602 Si\n0.771934 0.821174 0.791398 Si\n0.610271 0.717607 0.367125 Si\n0.110271 0.217607 0.132875 Si\n0.389729 0.282393 0.632875 Si\n0.889729 0.782393 0.867125 Si\n0.614016 0.717272 0.518524 Si\n0.114016 0.217272 0.981476 Si\n0.385984 0.282728 0.481476 Si\n0.885984 0.782728 0.018524 Si\n0.753388 0.455069 0.284166 Si\n0.253388 0.955069 0.215834 Si\n0.246612 0.544931 0.715834 Si\n0.746612 0.044931 0.784166 Si\n0.059556 0.587502 0.248297 Si\n0.559556 0.087502 0.251703 Si\n0.940444 0.412498 0.751703 Si\n0.440444 0.912498 0.748297 Si\n0.090703 0.907262 0.580069 H\n0.590703 0.407262 0.919931 H\n0.909297 0.092738 0.419931 H\n0.409297 0.592738 0.080069 H\n0.113812 0.856305 0.521651 H\n0.613812 0.356305 0.978349 H\n0.886188 0.143695 0.478349 H\n0.386188 0.643695 0.021651 H\n0.975181 0.830663 0.563361 H\n0.475181 0.330663 0.936639 H\n0.024819 0.169337 0.436639 H\n0.524819 0.669337 0.063361 H\n0.732031 0.935759 0.575409 H\n0.232031 0.435759 0.924591 H\n0.267969 0.064241 0.424591 H\n0.767969 0.564241 0.075409 H\n0.747636 0.028065 0.548697 H\n0.247636 0.528065 0.951303 H\n0.252364 0.971935 0.451303 H\n0.752364 0.471935 0.048697 H\n0.860657 0.001671 0.598071 H\n0.360657 0.501671 0.901929 H\n0.139343 0.998329 0.401929 H\n0.639343 0.498329 0.098071 H\n0.653780 0.002222 0.446961 H\n0.153780 0.502222 0.053039 H\n0.346220 0.997778 0.553039 H\n0.846220 0.497778 0.946961 H\n0.569213 0.928971 0.483470 H\n0.069213 0.428971 0.016530 H\n0.430787 0.071029 0.516530 H\n0.930787 0.571029 0.983470 H\n0.563916 0.926617 0.414442 H\n0.063916 0.426617 0.085558 H\n0.436084 0.073383 0.585558 H\n0.936084 0.573383 0.914442 H\n0.801679 0.895280 0.348197 H\n0.301679 0.395280 0.151803 H\n0.198321 0.104720 0.651803 H\n0.698321 0.604720 0.848197 H\n0.968244 0.895680 0.373902 H\n0.468244 0.395680 0.126098 H\n0.031756 0.104320 0.626098 H\n0.531756 0.604320 0.873902 H\n0.876880 0.978951 0.376527 H\n0.376880 0.478951 0.123473 H\n0.123120 0.021049 0.623473 H\n0.623120 0.521049 0.876527 H\n0.106565 0.804488 0.431047 H\n0.606565 0.304488 0.068953 H\n0.893435 0.195512 0.568953 H\n0.393435 0.695512 0.931047 H\n0.063346 0.770212 0.367750 H\n0.563346 0.270212 0.132250 H\n0.936654 0.229788 0.632250 H\n0.436654 0.729788 0.867750 H\n0.181457 0.723435 0.406192 H\n0.681457 0.223435 0.093808 H\n0.818543 0.276565 0.593808 H\n0.318543 0.776565 0.906192 H\n0.114625 0.642040 0.500961 H\n0.614625 0.142040 0.999039 H\n0.885375 0.357960 0.499039 H\n0.385375 0.857960 0.000961 H\n0.948528 0.623684 0.525608 H\n0.448528 0.123684 0.974392 H\n0.051472 0.376316 0.474392 H\n0.551472 0.876316 0.025608 H\n0.027522 0.716440 0.528786 H\n0.527522 0.216440 0.971214 H\n0.972478 0.283560 0.471214 H\n0.472478 0.783560 0.028786 H\n0.801657 0.451385 0.415104 H\n0.301657 0.951385 0.084896 H\n0.198343 0.548615 0.584896 H\n0.698343 0.048615 0.915104 H\n0.704540 0.530283 0.428880 H\n0.204540 0.030283 0.071120 H\n0.295460 0.469717 0.571120 H\n0.795460 0.969717 0.928880 H\n0.837957 0.507759 0.470891 H\n0.337957 0.007759 0.029109 H\n0.162043 0.492241 0.529109 H\n0.662043 0.992241 0.970891 H\n0.129077 0.522138 0.439666 H\n0.629077 0.022138 0.060334 H\n0.870923 0.477862 0.560334 H\n0.370923 0.977862 0.939666 H\n0.184324 0.558758 0.378658 H\n0.684324 0.058758 0.121342 H\n0.815676 0.441242 0.621342 H\n0.315676 0.941242 0.878658 H\n0.092905 0.469580 0.382138 H\n0.592904 0.969580 0.117862 H\n0.907096 0.530420 0.617862 H\n0.407095 0.030420 0.882138 H\n0.542382 0.705893 0.229006 H\n0.042382 0.205893 0.270994 H\n0.457618 0.294107 0.770994 H\n0.957618 0.794107 0.729006 H\n0.525914 0.608950 0.247550 H\n0.025914 0.108950 0.252450 H\n0.474086 0.391050 0.752450 H\n0.974086 0.891050 0.747550 H\n0.652055 0.640800 0.202312 H\n0.152055 0.140800 0.297688 H\n0.347945 0.359200 0.797688 H\n0.847945 0.859200 0.702312 H\n0.877433 0.750100 0.227694 H\n0.377433 0.250100 0.272306 H\n0.122567 0.249900 0.772306 H\n0.622567 0.749900 0.727694 H\n0.914529 0.783063 0.291899 H\n0.414529 0.283063 0.208101 H\n0.085471 0.216937 0.708101 H\n0.585471 0.716937 0.791899 H\n0.767380 0.810642 0.259261 H\n0.267380 0.310642 0.240739 H\n0.232620 0.189358 0.740739 H\n0.732620 0.689358 0.759261 H\n0.409891 0.653038 0.411874 H\n0.909891 0.153038 0.088126 H\n0.590109 0.346962 0.588126 H\n0.090109 0.846962 0.911874 H\n0.531227 0.586008 0.397748 H\n0.031227 0.086008 0.102252 H\n0.468773 0.413992 0.602252 H\n0.968773 0.913992 0.897748 H\n0.427762 0.619087 0.347547 H\n0.927762 0.119087 0.152453 H\n0.572238 0.380913 0.652453 H\n0.072238 0.880913 0.847547 H\n0.431408 0.778544 0.315608 H\n0.931408 0.278544 0.184392 H\n0.568592 0.221456 0.684392 H\n0.068592 0.721456 0.815608 H\n0.560916 0.847768 0.333000 H\n0.060916 0.347768 0.167000 H\n0.439084 0.152232 0.667000 H\n0.939084 0.652232 0.833000 H\n0.439697 0.814529 0.379765 H\n0.939697 0.314529 0.120235 H\n0.560303 0.185471 0.620235 H\n0.060303 0.685471 0.879765 H\n0.384520 0.741146 0.550976 H\n0.884520 0.241146 0.949024 H\n0.615480 0.258854 0.449024 H\n0.115480 0.758854 0.050976 H\n0.390812 0.754727 0.482696 H\n0.890812 0.254727 0.017304 H\n0.609188 0.245273 0.517304 H\n0.109188 0.745273 0.982696 H\n0.461981 0.825701 0.524912 H\n0.961981 0.325701 0.975088 H\n0.538019 0.174299 0.475088 H\n0.038019 0.674299 0.024912 H\n0.724707 0.806884 0.584133 H\n0.224707 0.306884 0.915867 H\n0.275293 0.193116 0.415867 H\n0.775293 0.693116 0.084133 H\n0.800825 0.718394 0.584823 H\n0.300825 0.218394 0.915177 H\n0.199175 0.281606 0.415177 H\n0.699175 0.781606 0.084823 H\n0.639922 0.726818 0.613637 H\n0.139922 0.226818 0.886363 H\n0.360078 0.273182 0.386363 H\n0.860078 0.773182 0.113637 H\n0.662998 0.580307 0.529025 H\n0.162998 0.080307 0.970975 H\n0.337002 0.419693 0.470975 H\n0.837002 0.919693 0.029025 H\n0.514269 0.588745 0.491332 H\n0.014269 0.088745 0.008668 H\n0.485731 0.411255 0.508668 H\n0.985731 0.911255 0.991332 H\n0.510367 0.602816 0.559534 H\n0.010367 0.102816 0.940466 H\n0.489633 0.397184 0.440466 H\n0.989633 0.897184 0.059534 H\n0.514018 0.486708 0.302100 H\n0.014018 0.986708 0.197900 H\n0.485982 0.513292 0.697900 H\n0.985982 0.013292 0.802100 H\n0.583292 0.441745 0.356805 H\n0.083292 0.941745 0.143195 H\n0.416708 0.558255 0.643195 H\n0.916708 0.058255 0.856805 H\n0.532340 0.387864 0.301082 H\n0.032340 0.887864 0.198918 H\n0.467660 0.612136 0.698918 H\n0.967660 0.112136 0.801082 H\n0.867333 0.375644 0.350483 H\n0.367333 0.875644 0.149517 H\n0.132667 0.624356 0.649517 H\n0.632667 0.124356 0.850483 H\n0.956072 0.376215 0.290579 H\n0.456072 0.876215 0.209421 H\n0.043928 0.623785 0.709421 H\n0.543928 0.123785 0.790579 H\n0.802166 0.320755 0.297495 H\n0.302166 0.820755 0.202505 H\n0.197834 0.679245 0.702505 H\n0.697834 0.179245 0.797495 H\n0.675909 0.385131 0.205691 H\n0.175909 0.885131 0.294309 H\n0.324091 0.614869 0.794309 H\n0.824091 0.114869 0.705691 H\n0.823183 0.442417 0.190402 H\n0.323183 0.942417 0.309598 H\n0.176817 0.557583 0.809598 H\n0.676817 0.057583 0.690402 H\n0.664532 0.483730 0.195684 H\n0.164532 0.983730 0.304316 H\n0.335468 0.516270 0.804316 H\n0.835468 0.016270 0.695684 H\n0.113342 0.452501 0.232561 H\n0.613342 0.952501 0.267439 H\n0.886658 0.547499 0.767439 H\n0.386658 0.047499 0.732561 H\n0.192657 0.486982 0.290577 H\n0.692657 0.986982 0.209423 H\n0.807343 0.513018 0.709423 H\n0.307343 0.013018 0.790577 H\n0.259621 0.514826 0.229077 H\n0.759621 0.014826 0.270923 H\n0.740379 0.485174 0.770923 H\n0.240379 0.985174 0.729077 H\n0.105231 0.615234 0.155584 H\n0.605231 0.115234 0.344416 H\n0.894769 0.384766 0.844416 H\n0.394769 0.884766 0.655584 H\n0.944814 0.647181 0.172499 H\n0.444814 0.147181 0.327501 H\n0.055186 0.352819 0.827501 H\n0.555186 0.852819 0.672499 H\n0.963433 0.549580 0.160996 H\n0.463433 0.049580 0.339004 H\n0.036567 0.450420 0.839004 H\n0.536567 0.950420 0.660996 H\n0.266577 0.671738 0.242801 H\n0.766577 0.171738 0.257199 H\n0.733423 0.328262 0.757199 H\n0.233423 0.828262 0.742801 H\n0.206042 0.669927 0.307822 H\n0.706042 0.169927 0.192178 H\n0.793958 0.330073 0.692178 H\n0.293958 0.830073 0.807822 H\n0.127268 0.725076 0.260207 H\n0.627268 0.225076 0.239793 H\n0.872732 0.274924 0.739793 H\n0.372732 0.774924 0.760207 H\n0.037722 0.878417 0.547570 C\n0.537722 0.378417 0.952430 C\n0.962278 0.121583 0.452430 C\n0.462278 0.621583 0.047570 C\n0.805063 0.981473 0.563427 C\n0.305063 0.481473 0.936573 C\n0.194937 0.018527 0.436573 C\n0.694937 0.518527 0.063427 C\n0.628349 0.940949 0.448154 C\n0.128349 0.440949 0.051846 C\n0.371651 0.059051 0.551846 C\n0.871651 0.559051 0.948154 C\n0.867924 0.916976 0.379672 C\n0.367924 0.416976 0.120328 C\n0.132076 0.083024 0.620328 C\n0.632076 0.583024 0.879672 C\n0.087575 0.753245 0.407505 C\n0.587575 0.253245 0.092495 C\n0.912425 0.246755 0.592495 C\n0.412425 0.746755 0.907505 C\n0.014871 0.665223 0.504812 C\n0.514871 0.165223 0.995188 C\n0.985129 0.334777 0.495188 C\n0.485129 0.834777 0.004812 C\n0.806339 0.509542 0.430069 C\n0.306339 0.009542 0.069931 C\n0.193661 0.490458 0.569931 C\n0.693661 0.990458 0.930069 C\n0.101186 0.526997 0.398549 C\n0.601186 0.026997 0.101451 C\n0.898814 0.473003 0.601451 C\n0.398814 0.973003 0.898549 C\n0.598757 0.655963 0.237920 C\n0.098756 0.155963 0.262080 C\n0.401243 0.344037 0.762080 C\n0.901243 0.844037 0.737920 C\n0.833087 0.763661 0.265414 C\n0.333087 0.263661 0.234586 C\n0.166913 0.236339 0.734586 C\n0.666913 0.736339 0.765414 C\n0.483587 0.635960 0.382981 C\n0.983587 0.135960 0.117019 C\n0.516413 0.364040 0.617019 C\n0.016413 0.864040 0.882981 C\n0.501279 0.797532 0.346727 C\n0.001279 0.297532 0.153273 C\n0.498721 0.202468 0.653273 C\n0.998721 0.702468 0.846727 C\n0.447503 0.764353 0.518950 C\n0.947503 0.264353 0.981050 C\n0.552497 0.235647 0.481050 C\n0.052497 0.735647 0.018950 C\n0.704633 0.745476 0.580853 C\n0.204633 0.245476 0.919147 C\n0.295367 0.254524 0.419147 C\n0.795367 0.754524 0.080853 C\n0.572293 0.612231 0.524433 C\n0.072293 0.112231 0.975567 C\n0.427707 0.387769 0.475567 C\n0.927707 0.887769 0.024433 C\n0.579781 0.442258 0.314241 C\n0.079781 0.942258 0.185759 C\n0.420219 0.557742 0.685759 C\n0.920219 0.057742 0.814241 C\n0.855161 0.374850 0.308114 C\n0.355161 0.874850 0.191886 C\n0.144839 0.625150 0.691886 C\n0.644839 0.125150 0.808114 C\n0.727900 0.440946 0.212097 C\n0.227900 0.940946 0.287903 C\n0.272100 0.559054 0.787903 C\n0.772100 0.059054 0.712097 C\n0.165458 0.502131 0.250786 C\n0.665458 0.002131 0.249214 C\n0.834542 0.497869 0.749214 C\n0.334542 0.997869 0.750786 C\n0.012543 0.601090 0.177873 C\n0.512543 0.101090 0.322127 C\n0.987457 0.398910 0.822127 C\n0.487457 0.898910 0.677873 C\n0.175163 0.671680 0.266917 C\n0.675163 0.171680 0.233083 C\n0.824837 0.328320 0.733083 C\n0.324837 0.828320 0.766917 C\n",
"nsites": 380,
"nelements": 3,
"elements": [
"Si",
"H",
"C"
],
"chemical_system": "C-H-Si",
"density": 0.9168823035689219,
"density_atomic": 0.08397318647213704,
"volume": 4525.254024105504,
"volume_molar": 7.171504396820995,
"formula_full": "Si44 H252 C84",
"formula_reduced": "Si11(H3C)21",
"formula_anonymous": "A11B21C63",
"energy": -1937.94044367,
"energy_per_atom": -5.099843272815789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1937.94044367,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.943000Z",
"spacegroup": 14
},
{
"id": "mp-685437",
"created_at": "2022-09-04T14:43:11.089380Z",
"structure_string": "Ca22 H51 Rh11\n1.0\n4.411376 0.040479 2.513799\n1.496128 4.215343 2.534792\n-0.424287 -0.017150 56.047287\nCa H Rh\n22 51 11\ndirect\n0.248138 0.247189 0.022905 Ca\n0.249182 0.249434 0.113755 Ca\n0.248957 0.249515 0.204703 Ca\n0.749744 0.748366 0.068227 Ca\n0.749480 0.749114 0.159183 Ca\n0.249048 0.249866 0.295645 Ca\n0.749257 0.748920 0.250140 Ca\n0.254272 0.255028 0.385661 Ca\n0.251759 0.253220 0.476778 Ca\n0.749861 0.750622 0.340871 Ca\n0.251768 0.252957 0.567611 Ca\n0.753098 0.754429 0.431353 Ca\n0.752447 0.751680 0.522202 Ca\n0.252496 0.253651 0.657603 Ca\n0.752515 0.751796 0.612876 Ca\n0.245572 0.247070 0.751620 Ca\n0.753211 0.751388 0.703204 Ca\n0.247687 0.248372 0.841718 Ca\n0.245713 0.247052 0.932483 Ca\n0.746969 0.745920 0.797095 Ca\n0.747975 0.746997 0.887052 Ca\n0.749296 0.744107 0.977576 Ca\n0.242730 0.767184 0.069688 H\n0.775777 0.233192 0.021131 H\n0.763744 0.250495 0.068171 H\n0.764208 0.747482 0.023002 H\n0.243487 0.767029 0.160567 H\n0.776005 0.234698 0.112135 H\n0.763860 0.250531 0.159064 H\n0.763367 0.750661 0.113585 H\n0.776371 0.234490 0.203012 H\n0.243962 0.766554 0.251413 H\n0.764035 0.250941 0.249918 H\n0.763517 0.750920 0.204482 H\n0.242446 0.769138 0.342370 H\n0.777009 0.234066 0.293876 H\n0.765220 0.252477 0.340735 H\n0.763846 0.750534 0.295385 H\n0.238168 0.775460 0.432861 H\n0.776989 0.233882 0.385141 H\n0.242792 0.771348 0.475419 H\n0.770754 0.240631 0.433001 H\n0.762359 0.747721 0.386736 H\n0.239101 0.775211 0.523710 H\n0.772860 0.240283 0.475328 H\n0.243113 0.771412 0.566242 H\n0.773141 0.240071 0.523632 H\n0.745821 0.746044 0.477745 H\n0.238900 0.774811 0.614625 H\n0.773177 0.240641 0.566075 H\n0.234778 0.233458 0.706255 H\n0.242134 0.770472 0.657307 H\n0.772837 0.239803 0.614543 H\n0.745169 0.745864 0.568640 H\n0.772130 0.239572 0.657142 H\n0.235041 0.760921 0.706140 H\n0.241144 0.762805 0.748609 H\n0.758392 0.236305 0.706012 H\n0.744986 0.745738 0.659849 H\n0.764145 0.238553 0.748485 H\n0.243649 0.773484 0.795946 H\n0.242093 0.773829 0.838728 H\n0.771402 0.244527 0.795884 H\n0.766328 0.767477 0.748043 H\n0.775698 0.239522 0.838549 H\n0.242075 0.772424 0.886983 H\n0.241182 0.773555 0.929573 H\n0.771751 0.242934 0.886879 H\n0.749502 0.750067 0.840668 H\n0.775946 0.238303 0.929307 H\n0.244335 0.767421 0.978568 H\n0.767748 0.252369 0.976788 H\n0.749454 0.750455 0.931543 H\n0.986036 0.997858 0.999995 Rh\n0.986636 0.998059 0.091010 Rh\n0.986146 0.999034 0.181937 Rh\n0.985570 0.998512 0.363978 Rh\n0.990769 0.990042 0.455795 Rh\n0.985871 0.999635 0.272864 Rh\n0.989861 0.989897 0.637417 Rh\n0.999753 0.999705 0.727360 Rh\n0.993849 0.994091 0.818269 Rh\n0.990696 0.990265 0.546433 Rh\n0.992690 0.993446 0.909281 Rh\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Ca",
"H",
"Rh"
],
"chemical_system": "Ca-H-Rh",
"density": 3.286480233878373,
"density_atomic": 0.08050521788321721,
"volume": 1043.4106286359277,
"volume_molar": 7.480435328721003,
"formula_full": "Ca22 H51 Rh11",
"formula_reduced": "Ca22H51Rh11",
"formula_anonymous": "A11B22C51",
"energy": -342.3500557,
"energy_per_atom": -4.075595901190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -342.3500557,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.3979383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.104000Z",
"spacegroup": 1
},
{
"id": "mp-684887",
"created_at": "2022-09-04T14:47:13.190550Z",
"structure_string": "Fe48 N22\n1.0\n5.464411 4.313310 0.000000\n-5.464411 4.313310 0.000000\n0.000000 0.016843 14.159725\nFe N\n48 22\ndirect\n0.183656 0.062035 0.972244 Fe\n0.191014 0.064813 0.638257 Fe\n0.193732 0.068701 0.303735 Fe\n0.688004 0.066268 0.861089 Fe\n0.564857 0.186416 0.694266 Fe\n0.685369 0.062297 0.527242 Fe\n0.564984 0.185611 0.359040 Fe\n0.686038 0.067011 0.198148 Fe\n0.566103 0.189767 0.029873 Fe\n0.437034 0.318299 0.859763 Fe\n0.435553 0.314261 0.527379 Fe\n0.449449 0.312805 0.195199 Fe\n0.685739 0.564447 0.972621 Fe\n0.068701 0.193732 0.803735 Fe\n0.681701 0.562966 0.640237 Fe\n0.062035 0.183656 0.472244 Fe\n0.687195 0.550551 0.304801 Fe\n0.064813 0.191014 0.138257 Fe\n0.937703 0.314631 0.972758 Fe\n0.813584 0.435143 0.805734 Fe\n0.933732 0.311996 0.638911 Fe\n0.810233 0.433897 0.470127 Fe\n0.932989 0.313962 0.301852 Fe\n0.814389 0.435016 0.140960 Fe\n0.067011 0.686038 0.698148 Fe\n0.185611 0.564984 0.859040 Fe\n0.189767 0.566103 0.529873 Fe\n0.066268 0.688004 0.361089 Fe\n0.186416 0.564857 0.194266 Fe\n0.062297 0.685369 0.027242 Fe\n0.935187 0.808986 0.861743 Fe\n0.937965 0.816344 0.527756 Fe\n0.312805 0.449449 0.695199 Fe\n0.318299 0.437034 0.359763 Fe\n0.931299 0.806268 0.196265 Fe\n0.314261 0.435553 0.027379 Fe\n0.550551 0.687195 0.804801 Fe\n0.564447 0.685739 0.472621 Fe\n0.562966 0.681701 0.140237 Fe\n0.433897 0.810233 0.970127 Fe\n0.313962 0.932989 0.801852 Fe\n0.435016 0.814389 0.640960 Fe\n0.314631 0.937703 0.472758 Fe\n0.311996 0.933732 0.138911 Fe\n0.435143 0.813584 0.305734 Fe\n0.806268 0.931299 0.696265 Fe\n0.808986 0.935187 0.361743 Fe\n0.816344 0.937965 0.027756 Fe\n0.319218 0.183776 0.748479 N\n0.318076 0.183589 0.416179 N\n0.318479 0.178044 0.082229 N\n0.679000 0.319615 0.917847 N\n0.821065 0.178935 0.750000 N\n0.680385 0.321000 0.582153 N\n0.815464 0.180795 0.087226 N\n0.819205 0.184536 0.412774 N\n0.816224 0.680782 0.751521 N\n0.816411 0.681924 0.083821 N\n0.821956 0.681521 0.417771 N\n0.183589 0.318076 0.916179 N\n0.178044 0.318479 0.582229 N\n0.183776 0.319218 0.248479 N\n0.319615 0.679000 0.417847 N\n0.321000 0.680385 0.082153 N\n0.184536 0.819205 0.912774 N\n0.180795 0.815464 0.587226 N\n0.178935 0.821065 0.250000 N\n0.681521 0.821956 0.917771 N\n0.681924 0.816411 0.583821 N\n0.680782 0.816224 0.251521 N\n",
"nsites": 70,
"nelements": 2,
"elements": [
"Fe",
"N"
],
"chemical_system": "Fe-N",
"density": 7.435217077488251,
"density_atomic": 0.10487191448077043,
"volume": 667.4809013125756,
"volume_molar": 5.742377060451426,
"formula_full": "Fe48 N22",
"formula_reduced": "Fe24N11",
"formula_anonymous": "A11B24",
"energy": -600.3679019,
"energy_per_atom": -8.576684312857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -592.4259019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 78.0871235,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.104000Z",
"spacegroup": 15
},
{
"id": "mp-684193",
"created_at": "2022-09-04T14:41:37.223675Z",
"structure_string": "Sm44 Br96\n1.0\n0.011656 0.000000 7.210090\n7.479555 0.000000 -0.012699\n0.000000 79.069974 0.000000\nSm Br\n44 96\ndirect\n0.457772 0.126326 0.973127 Sm\n0.957772 0.626326 0.526873 Sm\n0.542228 0.873674 0.026873 Sm\n0.042228 0.373674 0.473127 Sm\n0.463017 0.806449 0.933497 Sm\n0.963017 0.306449 0.566503 Sm\n0.536983 0.193551 0.066503 Sm\n0.036983 0.693551 0.433497 Sm\n0.492026 0.176545 0.886428 Sm\n0.992026 0.676545 0.613572 Sm\n0.507974 0.823455 0.113572 Sm\n0.007974 0.323455 0.386428 Sm\n0.042429 0.626623 0.973146 Sm\n0.542429 0.126623 0.526854 Sm\n0.957571 0.373377 0.026854 Sm\n0.457571 0.873377 0.473146 Sm\n0.036535 0.306241 0.933436 Sm\n0.536535 0.806241 0.566564 Sm\n0.963465 0.693759 0.066564 Sm\n0.463465 0.193759 0.433436 Sm\n0.007877 0.676341 0.886414 Sm\n0.507877 0.176341 0.613586 Sm\n0.992123 0.323659 0.113586 Sm\n0.492123 0.823659 0.386414 Sm\n0.466297 0.112157 0.797872 Sm\n0.966297 0.612157 0.702128 Sm\n0.533703 0.887843 0.202128 Sm\n0.033703 0.387843 0.297872 Sm\n0.474320 0.780026 0.843013 Sm\n0.974320 0.280026 0.656987 Sm\n0.525680 0.219974 0.156987 Sm\n0.025680 0.719974 0.343013 Sm\n0.032684 0.610973 0.797652 Sm\n0.532684 0.110973 0.702348 Sm\n0.967316 0.389027 0.202348 Sm\n0.467316 0.889027 0.297652 Sm\n0.026079 0.279231 0.842962 Sm\n0.526079 0.779231 0.657038 Sm\n0.973921 0.720769 0.157038 Sm\n0.473921 0.220769 0.342962 Sm\n0.999726 0.372179 0.750117 Sm\n0.499726 0.872179 0.749883 Sm\n0.000274 0.627821 0.249883 Sm\n0.500274 0.127821 0.250117 Sm\n0.277521 0.872867 0.996144 Br\n0.777521 0.372867 0.503856 Br\n0.722479 0.127133 0.003856 Br\n0.222479 0.627133 0.496144 Br\n0.692406 0.824887 0.963401 Br\n0.192406 0.324887 0.536599 Br\n0.307594 0.175113 0.036599 Br\n0.807594 0.675113 0.463401 Br\n0.146868 0.964890 0.952994 Br\n0.646868 0.464890 0.547006 Br\n0.853132 0.035110 0.047006 Br\n0.353132 0.535110 0.452994 Br\n0.667021 0.126651 0.921318 Br\n0.167021 0.626651 0.578682 Br\n0.332979 0.873349 0.078682 Br\n0.832979 0.373349 0.421318 Br\n0.194841 0.983020 0.908551 Br\n0.694841 0.483020 0.591449 Br\n0.805159 0.016980 0.091449 Br\n0.305159 0.516980 0.408551 Br\n0.616685 0.807065 0.884612 Br\n0.116685 0.307065 0.615388 Br\n0.383315 0.192935 0.115388 Br\n0.883315 0.692935 0.384612 Br\n0.222604 0.372642 0.996134 Br\n0.722604 0.872642 0.503866 Br\n0.777396 0.627358 0.003866 Br\n0.277396 0.127358 0.496134 Br\n0.807844 0.325377 0.963388 Br\n0.307844 0.825377 0.536612 Br\n0.192156 0.674623 0.036612 Br\n0.692156 0.174623 0.463388 Br\n0.352526 0.464336 0.952985 Br\n0.852526 0.964336 0.547015 Br\n0.647474 0.535664 0.047015 Br\n0.147474 0.035664 0.452985 Br\n0.832410 0.626747 0.921308 Br\n0.332410 0.126747 0.578692 Br\n0.167590 0.373253 0.078692 Br\n0.667590 0.873253 0.421308 Br\n0.304933 0.483154 0.908544 Br\n0.804933 0.983154 0.591456 Br\n0.695067 0.516846 0.091456 Br\n0.195067 0.016846 0.408544 Br\n0.883060 0.307043 0.884664 Br\n0.383060 0.807043 0.615336 Br\n0.116940 0.692957 0.115336 Br\n0.616940 0.192957 0.384664 Br\n0.216189 0.892768 0.776842 Br\n0.716189 0.392768 0.723158 Br\n0.783811 0.107232 0.223158 Br\n0.283811 0.607232 0.276842 Br\n0.677117 0.805338 0.810239 Br\n0.177117 0.305338 0.689761 Br\n0.322883 0.194662 0.189761 Br\n0.822883 0.694662 0.310239 Br\n0.170490 0.945589 0.820819 Br\n0.670490 0.445589 0.679181 Br\n0.829510 0.054411 0.179181 Br\n0.329510 0.554411 0.320819 Br\n0.644652 0.130939 0.850114 Br\n0.144652 0.630939 0.649886 Br\n0.355348 0.869061 0.149886 Br\n0.855348 0.369061 0.350114 Br\n0.192836 0.978794 0.864908 Br\n0.692836 0.478794 0.635092 Br\n0.807164 0.021206 0.135092 Br\n0.307164 0.521206 0.364908 Br\n0.728028 0.133733 0.767682 Br\n0.228028 0.633733 0.732318 Br\n0.271972 0.866267 0.232318 Br\n0.771972 0.366267 0.267682 Br\n0.284720 0.392405 0.776831 Br\n0.784720 0.892405 0.723169 Br\n0.715280 0.607595 0.223169 Br\n0.215280 0.107595 0.276831 Br\n0.822806 0.305041 0.810231 Br\n0.322806 0.805041 0.689769 Br\n0.177194 0.694959 0.189769 Br\n0.677194 0.194959 0.310231 Br\n0.329172 0.446273 0.820810 Br\n0.829172 0.946273 0.679190 Br\n0.670828 0.553727 0.179190 Br\n0.170828 0.053727 0.320810 Br\n0.855653 0.630628 0.850089 Br\n0.355653 0.130628 0.649911 Br\n0.144347 0.369372 0.149911 Br\n0.644347 0.869372 0.350089 Br\n0.306923 0.478719 0.864897 Br\n0.806923 0.978719 0.635103 Br\n0.693077 0.521281 0.135103 Br\n0.193077 0.021281 0.364897 Br\n0.770615 0.634424 0.767649 Br\n0.270615 0.134424 0.732351 Br\n0.229385 0.365576 0.232351 Br\n0.729385 0.865576 0.267649 Br\n",
"nsites": 140,
"nelements": 2,
"elements": [
"Sm",
"Br"
],
"chemical_system": "Br-Sm",
"density": 5.563517757131129,
"density_atomic": 0.03283211057566443,
"volume": 4264.118192382361,
"volume_molar": 18.3422285512881,
"formula_full": "Sm44 Br96",
"formula_reduced": "Sm11Br24",
"formula_anonymous": "A11B24",
"energy": -634.68025852,
"energy_per_atom": -4.533430418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.41625852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 35.9737808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.830000Z",
"spacegroup": 60
},
{
"id": "mp-760171",
"created_at": "2022-09-04T14:40:19.917651Z",
"structure_string": "Na11 Mn24 O48\n1.0\n6.189992 0.000000 0.000000\n-0.874570 12.292876 0.000000\n-2.843767 -3.118305 12.868230\nNa Mn O\n11 24 48\ndirect\n0.308838 0.017997 0.586447 Na\n0.968257 0.352475 0.911102 Na\n0.375497 0.313032 0.751266 Na\n0.953439 0.855371 0.921025 Na\n0.277978 0.525901 0.585945 Na\n0.628066 0.186335 0.253472 Na\n0.692575 0.480886 0.417096 Na\n0.040017 0.147061 0.085755 Na\n0.031871 0.642330 0.075296 Na\n0.723632 0.976427 0.416959 Na\n0.623493 0.686257 0.245434 Na\n0.491345 0.000067 0.999022 Mn\n0.505765 0.247411 0.001871 Mn\n0.172813 0.078041 0.833644 Mn\n0.506807 0.499351 0.997568 Mn\n0.672478 0.078254 0.834312 Mn\n0.492384 0.752897 0.993635 Mn\n0.159009 0.591704 0.832970 Mn\n0.659463 0.591315 0.832904 Mn\n0.843093 0.161325 0.666585 Mn\n0.822592 0.421566 0.667681 Mn\n0.501114 0.249840 0.501035 Mn\n0.176995 0.079348 0.335537 Mn\n0.828132 0.673969 0.671151 Mn\n0.000208 0.250137 0.500970 Mn\n0.160593 0.338294 0.336067 Mn\n0.155644 0.586296 0.328495 Mn\n0.844406 0.911950 0.671883 Mn\n0.499629 0.751127 0.502892 Mn\n0.003722 0.750459 0.502890 Mn\n0.172890 0.827762 0.329231 Mn\n0.330018 0.415530 0.164602 Mn\n0.831566 0.415986 0.165648 Mn\n0.335024 0.912187 0.164928 Mn\n0.836761 0.915285 0.163960 Mn\n0.283265 0.113859 0.988751 O\n0.697281 0.123667 0.990447 O\n0.415895 0.196139 0.851821 O\n0.073211 0.037038 0.684750 O\n0.274646 0.632794 0.983298 O\n0.696616 0.639998 0.987590 O\n0.433845 0.481870 0.849986 O\n0.041708 0.282149 0.650816 O\n0.932880 0.177084 0.826197 O\n0.646663 0.035530 0.680189 O\n0.034536 0.553081 0.680806 O\n0.432289 0.697134 0.843233 O\n0.888016 0.486827 0.828637 O\n0.606667 0.293938 0.650354 O\n0.231799 0.144990 0.493492 O\n0.890998 0.694772 0.819764 O\n0.038877 0.796192 0.663048 O\n0.740040 0.149074 0.508585 O\n0.414789 0.980185 0.846267 O\n0.612468 0.554952 0.684019 O\n0.261253 0.351887 0.491620 O\n0.768186 0.354181 0.508031 O\n0.394187 0.204228 0.351406 O\n0.106021 0.015294 0.173266 O\n0.248550 0.636071 0.479600 O\n0.930847 0.966606 0.821204 O\n0.625454 0.785358 0.663324 O\n0.773008 0.646395 0.520476 O\n0.230697 0.854789 0.479698 O\n0.553818 0.023005 0.148504 O\n0.960467 0.217691 0.351082 O\n0.356216 0.466149 0.319148 O\n0.071868 0.318827 0.179562 O\n0.375393 0.715012 0.338872 O\n0.070187 0.531183 0.177431 O\n0.749674 0.863288 0.520743 O\n0.926570 0.465539 0.316162 O\n0.590839 0.300041 0.152339 O\n0.964119 0.705333 0.338976 O\n0.388947 0.944222 0.314414 O\n0.587758 0.514035 0.150265 O\n0.109163 0.804909 0.178713 O\n0.305155 0.363753 0.011338 O\n0.734175 0.367253 0.013937 O\n0.567938 0.810332 0.150058 O\n0.963863 0.944810 0.318759 O\n0.292985 0.872607 0.009878 O\n0.705056 0.889260 0.009862 O\n",
"nsites": 83,
"nelements": 3,
"elements": [
"Na",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O",
"density": 3.967216795150243,
"density_atomic": 0.08476482878630148,
"volume": 979.1797044650353,
"volume_molar": 7.104527722438125,
"formula_full": "Na11 Mn24 O48",
"formula_reduced": "Na11Mn24O48",
"formula_anonymous": "A11B24C48",
"energy": -632.3055610600001,
"energy_per_atom": -7.618139289879519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -559.29756106,
"band_gap": 0.0430999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 83.2201323,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.447000Z",
"spacegroup": 1
},
{
"id": "mp-774528",
"created_at": "2022-09-04T14:43:24.061514Z",
"structure_string": "Li11 Ti24 O48\n1.0\n8.976697 5.182764 0.000000\n-8.976697 5.182764 0.000000\n0.000000 3.453856 9.773036\nLi Ti O\n11 24 48\ndirect\n0.458357 0.791651 0.625053 Li\n0.166590 0.833304 0.500063 Li\n0.791651 0.458357 0.625053 Li\n0.291077 0.958438 0.124684 Li\n0.500042 0.500042 0.500062 Li\n0.833304 0.166590 0.500063 Li\n0.333359 0.666693 0.999933 Li\n0.124697 0.124697 0.625784 Li\n0.625798 0.625798 0.124680 Li\n0.958438 0.291077 0.124684 Li\n0.666693 0.333359 0.999933 Li\n0.730737 0.896965 0.813913 Ti\n0.227072 0.895759 0.813904 Ti\n0.896965 0.730737 0.813913 Ti\n0.228304 0.393359 0.813899 Ti\n0.062632 0.562600 0.812050 Ti\n0.731369 0.896427 0.310831 Ti\n0.562737 0.562737 0.812047 Ti\n0.895759 0.227072 0.813904 Ti\n0.812030 0.812030 0.562800 Ti\n0.648225 0.979571 0.061331 Ti\n0.145653 0.479381 0.563021 Ti\n0.396050 0.729807 0.312505 Ti\n0.393359 0.228304 0.813899 Ti\n0.896427 0.731369 0.310831 Ti\n0.061835 0.562030 0.312510 Ti\n0.229575 0.395623 0.312547 Ti\n0.562600 0.062632 0.812050 Ti\n0.729807 0.396050 0.312505 Ti\n0.979571 0.648225 0.061331 Ti\n0.479381 0.145653 0.563021 Ti\n0.395623 0.229575 0.312547 Ti\n0.562030 0.061835 0.312510 Ti\n0.061369 0.061369 0.310853 Ti\n0.310868 0.310868 0.061314 Ti\n0.538728 0.872436 0.931383 O\n0.618621 0.768689 0.693653 O\n0.435604 0.952045 0.693625 O\n0.023423 0.836089 0.929725 O\n0.173367 0.689178 0.931316 O\n0.356543 0.507033 0.931326 O\n0.872436 0.538728 0.931383 O\n0.098241 0.764609 0.705518 O\n0.693297 0.693297 0.918817 O\n0.252184 0.585651 0.693569 O\n0.918835 0.918835 0.693276 O\n0.526851 0.860312 0.418955 O\n0.027014 0.360765 0.918788 O\n0.768689 0.618621 0.693653 O\n0.952045 0.435604 0.693625 O\n0.451788 0.935449 0.193806 O\n0.601608 0.785005 0.193951 O\n0.102246 0.285620 0.693286 O\n0.006605 0.856063 0.431785 O\n0.507033 0.356543 0.931326 O\n0.689178 0.173367 0.931316 O\n0.339762 0.522914 0.431344 O\n0.189482 0.673135 0.431278 O\n0.836089 0.023423 0.929725 O\n0.210771 0.210771 0.929772 O\n0.705548 0.705548 0.431743 O\n0.039370 0.372668 0.431398 O\n0.431751 0.431751 0.705526 O\n0.764609 0.098241 0.705518 O\n0.929780 0.929780 0.210789 O\n0.264672 0.598036 0.206082 O\n0.860312 0.526851 0.418955 O\n0.360765 0.027014 0.918788 O\n0.085706 0.751952 0.193897 O\n0.585651 0.252184 0.693569 O\n0.785005 0.601608 0.193951 O\n0.935449 0.451788 0.193806 O\n0.285620 0.102246 0.693286 O\n0.118748 0.269117 0.193948 O\n0.522914 0.339762 0.431344 O\n0.673135 0.189482 0.431278 O\n0.856063 0.006605 0.431785 O\n0.598036 0.264672 0.206082 O\n0.372668 0.039370 0.431398 O\n0.193729 0.193729 0.419023 O\n0.418984 0.418984 0.193757 O\n0.751952 0.085706 0.193897 O\n0.269117 0.118748 0.193948 O\n",
"nsites": 83,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.6395465066145904,
"density_atomic": 0.09127263707894323,
"volume": 909.363448414577,
"volume_molar": 6.59796950403805,
"formula_full": "Li11 Ti24 O48",
"formula_reduced": "Li11Ti24O48",
"formula_anonymous": "A11B24C48",
"energy": -718.75317121,
"energy_per_atom": -8.659676761566265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -685.77717121,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.1480615,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.680000Z",
"spacegroup": 8
},
{
"id": "mp-764962",
"created_at": "2022-09-04T14:42:01.763535Z",
"structure_string": "Fe25 Si11 O48\n1.0\n8.869204 5.120794 0.000000\n-8.869204 5.120794 0.000000\n0.000000 3.410971 9.650563\nFe Si O\n25 11 48\ndirect\n0.103072 0.934944 0.185614 Fe\n0.103657 0.439959 0.185999 Fe\n0.208026 0.208026 0.375295 Fe\n0.269987 0.772619 0.189708 Fe\n0.438607 0.607981 0.185954 Fe\n0.607981 0.438607 0.185954 Fe\n0.103575 0.934689 0.689917 Fe\n0.272031 0.272031 0.690159 Fe\n0.187002 0.850998 0.438521 Fe\n0.439959 0.103657 0.185999 Fe\n0.523425 0.523425 0.439346 Fe\n0.022929 0.022929 0.933899 Fe\n0.766956 0.766956 0.189785 Fe\n0.772619 0.269987 0.189708 Fe\n0.272224 0.771945 0.687138 Fe\n0.604157 0.436451 0.687057 Fe\n0.934944 0.103072 0.185614 Fe\n0.436451 0.604157 0.687057 Fe\n0.354231 0.687148 0.936492 Fe\n0.604104 0.936531 0.687076 Fe\n0.850998 0.187002 0.438521 Fe\n0.934689 0.103575 0.689917 Fe\n0.771945 0.272224 0.687138 Fe\n0.936531 0.604104 0.687076 Fe\n0.687148 0.354231 0.936492 Fe\n0.166682 0.500485 0.500147 Si\n0.041064 0.375470 0.875138 Si\n0.541635 0.875162 0.375080 Si\n0.000017 0.666868 0.000157 Si\n0.500485 0.166682 0.500147 Si\n0.832949 0.832949 0.499946 Si\n0.333254 0.333254 0.999567 Si\n0.375470 0.041064 0.875138 Si\n0.875162 0.541635 0.375080 Si\n0.708457 0.708457 0.874716 Si\n0.666868 0.000017 0.000157 Si\n0.160158 0.160158 0.056076 O\n0.134559 0.646944 0.057840 O\n0.314571 0.468622 0.056782 O\n0.468622 0.314571 0.056782 O\n0.054631 0.231167 0.308562 O\n0.231167 0.054631 0.308562 O\n0.048650 0.712632 0.316674 O\n0.319019 0.982194 0.047239 O\n0.408739 0.408739 0.307324 O\n0.141705 0.141705 0.573890 O\n0.652303 0.652303 0.048008 O\n0.493321 0.825646 0.058095 O\n0.224561 0.558372 0.326859 O\n0.646944 0.134559 0.057840 O\n0.147095 0.635872 0.558461 O\n0.979812 0.801515 0.057994 O\n0.801515 0.979812 0.057994 O\n0.481888 0.301024 0.558008 O\n0.301024 0.481888 0.558008 O\n0.059237 0.239608 0.820156 O\n0.564116 0.743099 0.315744 O\n0.743099 0.564116 0.315744 O\n0.239608 0.059237 0.820156 O\n0.407245 0.892136 0.316513 O\n0.215235 0.548968 0.817164 O\n0.483747 0.816704 0.548603 O\n0.982194 0.319019 0.047239 O\n0.712632 0.048650 0.316674 O\n0.889230 0.889230 0.326792 O\n0.057637 0.724684 0.826966 O\n0.327737 0.993296 0.558221 O\n0.391746 0.391746 0.825531 O\n0.658525 0.658525 0.558328 O\n0.825646 0.493321 0.058095 O\n0.558372 0.224561 0.326859 O\n0.966666 0.812873 0.558262 O\n0.635872 0.147095 0.558461 O\n0.812873 0.966666 0.558262 O\n0.727950 0.573487 0.817351 O\n0.892136 0.407245 0.316513 O\n0.573487 0.727950 0.817351 O\n0.394561 0.906299 0.816447 O\n0.816704 0.483747 0.548603 O\n0.548968 0.215235 0.817164 O\n0.880894 0.880894 0.819461 O\n0.724684 0.057637 0.826966 O\n0.993296 0.327737 0.558221 O\n0.906299 0.394561 0.816447 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 4.6846274993896415,
"density_atomic": 0.09582408714016272,
"volume": 876.60631587476,
"volume_molar": 6.284579315836699,
"formula_full": "Fe25 Si11 O48",
"formula_reduced": "Fe25Si11O48",
"formula_anonymous": "A11B25C48",
"energy": -693.2130017699999,
"energy_per_atom": -8.252535735357142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -603.83700177,
"band_gap": 0.0435999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 101.9997077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.170000Z",
"spacegroup": 8
},
{
"id": "mp-1101180",
"created_at": "2022-09-04T14:44:09.815515Z",
"structure_string": "Zn11 Fe25 O48\n1.0\n-8.562691 4.284426 4.284426\n-4.275306 -8.560604 4.288331\n8.550613 4.272274 4.272274\nZn Fe O\n11 25 48\ndirect\n0.561546 0.666667 0.020443 Zn\n0.938091 0.334106 0.479257 Zn\n0.561591 0.333959 0.353918 Zn\n0.435774 0.998632 0.312222 Zn\n0.434797 0.666667 0.644158 Zn\n0.938091 0.999227 0.811817 Zn\n0.064345 0.999839 0.187391 Zn\n0.064060 0.666667 0.520849 Zn\n0.561591 0.999374 0.686625 Zn\n0.435774 0.334701 0.980256 Zn\n0.064345 0.333494 0.854219 Zn\n0.937431 0.666667 0.146770 Fe\n0.748059 0.831961 0.417868 Fe\n0.751465 0.168002 0.084366 Fe\n0.748059 0.501372 0.252574 Fe\n0.254491 0.666667 0.084253 Fe\n0.749444 0.001300 0.249550 Fe\n0.499288 0.999938 0.000185 Fe\n0.498549 0.666667 0.334049 Fe\n0.747993 0.666667 0.581922 Fe\n0.749228 0.835075 0.915883 Fe\n0.751465 0.165331 0.583031 Fe\n0.250180 0.833729 0.417238 Fe\n0.249222 0.167002 0.082970 Fe\n0.250180 0.499605 0.250176 Fe\n0.749228 0.498258 0.747474 Fe\n0.749444 0.332034 0.914918 Fe\n0.249371 0.335199 0.417568 Fe\n0.499288 0.333395 0.666913 Fe\n0.001452 0.333050 0.167026 Fe\n0.250029 0.499850 0.750194 Fe\n0.250029 0.833483 0.917010 Fe\n0.249222 0.166332 0.582636 Fe\n0.249371 0.998134 0.749036 Fe\n0.001452 0.000283 0.500643 Fe\n0.002713 0.666667 0.832158 Fe\n0.631097 0.847557 0.043532 O\n0.873560 0.491020 0.123522 O\n0.873560 0.842313 0.299169 O\n0.641608 0.333842 0.046696 O\n0.871792 0.333791 0.275538 O\n0.859920 0.000032 0.119721 O\n0.637252 0.666667 0.222243 O\n0.861106 0.666667 0.453732 O\n0.630693 0.152487 0.196281 O\n0.637864 0.824690 0.536916 O\n0.130239 0.818946 0.028373 O\n0.637864 0.508644 0.378893 O\n0.359716 0.509063 0.130486 O\n0.359716 0.824271 0.288090 O\n0.870842 0.151524 0.455295 O\n0.871391 0.514504 0.640332 O\n0.871391 0.818829 0.792496 O\n0.359491 0.666667 0.443720 O\n0.369262 0.000494 0.109705 O\n0.640487 0.666667 0.715358 O\n0.641608 0.999491 0.379521 O\n0.132283 0.666667 0.210861 O\n0.871792 0.999543 0.608415 O\n0.873613 0.666667 0.950144 O\n0.128871 0.332739 0.056267 O\n0.358494 0.333786 0.286631 O\n0.859920 0.333302 0.786356 O\n0.630278 0.332364 0.557333 O\n0.128619 0.847344 0.543155 O\n0.130374 0.181214 0.210707 O\n0.630693 0.180847 0.710461 O\n0.128619 0.485990 0.362477 O\n0.631097 0.485776 0.862641 O\n0.368835 0.181660 0.470621 O\n0.369676 0.847050 0.804146 O\n0.369676 0.486283 0.623763 O\n0.870842 0.181809 0.970438 O\n0.369262 0.332839 0.775878 O\n0.140564 0.333746 0.547187 O\n0.128871 0.000594 0.390195 O\n0.358494 0.999548 0.619512 O\n0.630278 0.000969 0.891636 O\n0.360216 0.666667 0.953106 O\n0.131505 0.666667 0.722899 O\n0.130374 0.152119 0.696159 O\n0.130239 0.514387 0.876093 O\n0.368835 0.151674 0.955627 O\n0.140564 0.999587 0.880107 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Zn",
"density": 5.0898679965089775,
"density_atomic": 0.08928991589986927,
"volume": 940.755729842982,
"volume_molar": 6.744480268917821,
"formula_full": "Zn11 Fe25 O48",
"formula_reduced": "Zn11Fe25O48",
"formula_anonymous": "A11B25C48",
"energy": -607.96142486,
"energy_per_atom": -7.237636010238095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.58542486,
"band_gap": 0.9151999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 124.0000529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.776000Z",
"spacegroup": 8
},
{
"id": "mp-758061",
"created_at": "2022-09-04T14:44:22.665984Z",
"structure_string": "Co25 Cu11 O48\n1.0\n8.625504 4.962158 0.000000\n-8.625504 4.962158 0.000000\n0.000000 3.271075 9.371212\nCo Cu O\n25 11 48\ndirect\n0.146177 0.146177 0.062318 Co\n0.251030 0.417820 0.248693 Co\n0.084752 0.584706 0.249825 Co\n0.417820 0.251030 0.248693 Co\n0.251653 0.917295 0.250325 Co\n0.000781 0.666831 0.500283 Co\n0.332057 0.332057 0.499324 Co\n0.081411 0.081411 0.750177 Co\n0.583738 0.583738 0.250686 Co\n0.917437 0.750579 0.251730 Co\n0.584706 0.084752 0.249825 Co\n0.082901 0.583399 0.749947 Co\n0.750579 0.917437 0.251730 Co\n0.416186 0.248906 0.748957 Co\n0.248906 0.416186 0.748957 Co\n0.166721 0.501482 0.999236 Co\n0.666831 0.000781 0.500283 Co\n0.415483 0.750073 0.749314 Co\n0.917295 0.251653 0.250325 Co\n0.914535 0.748157 0.751003 Co\n0.748157 0.914535 0.751003 Co\n0.583399 0.082901 0.749947 Co\n0.750073 0.415483 0.749314 Co\n0.501482 0.166721 0.999236 Co\n0.832003 0.832003 0.001699 Co\n0.020808 0.020808 0.439577 Cu\n0.481279 0.813570 0.062296 Cu\n0.355208 0.687277 0.437075 Cu\n0.311697 0.978746 0.561728 Cu\n0.813570 0.481279 0.062296 Cu\n0.644679 0.644679 0.564133 Cu\n0.687277 0.355208 0.437075 Cu\n0.186990 0.854197 0.937756 Cu\n0.519489 0.519489 0.934795 Cu\n0.978746 0.311697 0.561728 Cu\n0.854197 0.186990 0.937756 Cu\n0.046645 0.859839 0.369874 O\n0.309214 0.122307 0.130703 O\n0.122307 0.309214 0.130703 O\n0.050861 0.383938 0.353385 O\n0.272012 0.605290 0.131309 O\n0.118383 0.785167 0.146399 O\n0.229119 0.229119 0.365455 O\n0.452482 0.452482 0.144296 O\n0.525031 0.377915 0.367681 O\n0.193182 0.711886 0.368747 O\n0.023091 0.875421 0.869462 O\n0.377915 0.525031 0.367681 O\n0.457190 0.975496 0.131514 O\n0.789877 0.641859 0.133883 O\n0.139434 0.286705 0.631771 O\n0.286705 0.139434 0.631771 O\n0.641859 0.789877 0.133883 O\n0.937331 0.937331 0.133725 O\n0.605290 0.272012 0.131309 O\n0.102851 0.770611 0.633470 O\n0.383938 0.050861 0.353385 O\n0.436080 0.436080 0.632566 O\n0.716898 0.716898 0.355707 O\n0.215182 0.215182 0.853146 O\n0.061901 0.396457 0.866981 O\n0.282988 0.617297 0.645588 O\n0.563325 0.897240 0.367817 O\n0.785167 0.118383 0.146399 O\n0.210760 0.692957 0.867688 O\n0.711886 0.193182 0.368747 O\n0.358128 0.544792 0.866868 O\n0.859839 0.046645 0.369874 O\n0.544792 0.358128 0.866868 O\n0.620644 0.807401 0.631413 O\n0.807401 0.620644 0.631413 O\n0.474248 0.956033 0.631334 O\n0.975496 0.457190 0.131514 O\n0.770611 0.102851 0.633470 O\n0.547835 0.881546 0.853923 O\n0.897240 0.563325 0.367817 O\n0.396457 0.061901 0.866981 O\n0.617297 0.282988 0.645588 O\n0.727252 0.727252 0.869078 O\n0.947862 0.947862 0.647362 O\n0.692957 0.210760 0.867688 O\n0.875421 0.023091 0.869462 O\n0.956033 0.474248 0.631334 O\n0.881546 0.547835 0.853923 O\n",
"nsites": 84,
"nelements": 3,
"elements": [
"Co",
"Cu",
"O"
],
"chemical_system": "Co-Cu-O",
"density": 6.0864065526837265,
"density_atomic": 0.10471248305326078,
"volume": 802.1966202183781,
"volume_molar": 5.751120195418256,
"formula_full": "Co25 Cu11 O48",
"formula_reduced": "Co25Cu11O48",
"formula_anonymous": "A11B25C48",
"energy": -561.7803447,
"energy_per_atom": -6.687861246428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -487.85434470000007,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9990285,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.942000Z",
"spacegroup": 8
}
]
}