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=-energy&page=11524",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=11522",
"results": [
{
"id": "mp-504149",
"created_at": "2022-09-04T14:45:59.835069Z",
"structure_string": "Fe12 P12 O48\n1.0\n8.510179 0.000000 0.000000\n0.000000 9.112037 0.000000\n0.000000 9.100635 15.830996\nFe P O\n12 12 48\ndirect\n0.792669 0.843816 0.594554 Fe\n0.709412 0.474845 0.422983 Fe\n0.290588 0.525155 0.577017 Fe\n0.707331 0.843816 0.094554 Fe\n0.288575 0.815152 0.761394 Fe\n0.711425 0.184848 0.238606 Fe\n0.211425 0.815152 0.261394 Fe\n0.207331 0.156184 0.405446 Fe\n0.788575 0.184848 0.738606 Fe\n0.790588 0.474845 0.922983 Fe\n0.292669 0.156184 0.905446 Fe\n0.209412 0.525155 0.077017 Fe\n0.328115 0.840485 0.090599 P\n0.666031 0.818744 0.764904 P\n0.828115 0.159515 0.409401 P\n0.830379 0.525625 0.080771 P\n0.333969 0.181256 0.235096 P\n0.330379 0.474375 0.419229 P\n0.169621 0.474375 0.919229 P\n0.671885 0.159515 0.909401 P\n0.171885 0.840485 0.590599 P\n0.669621 0.525625 0.580771 P\n0.166031 0.181256 0.735096 P\n0.833969 0.818744 0.264904 P\n0.164483 0.120900 0.830886 O\n0.498400 0.399906 0.443134 O\n0.737746 0.957101 0.779847 O\n0.158813 0.664963 0.851827 O\n0.502920 0.219500 0.199461 O\n0.997080 0.219500 0.699461 O\n0.005386 0.882421 0.609550 O\n0.234056 0.344128 0.188330 O\n0.734056 0.655872 0.311670 O\n0.658813 0.335037 0.648173 O\n0.248391 0.002570 0.020085 O\n0.994614 0.117579 0.390450 O\n0.737266 0.619667 0.117570 O\n0.501600 0.600094 0.556866 O\n0.505386 0.117579 0.890450 O\n0.243461 0.453689 0.498412 O\n0.664483 0.879100 0.669114 O\n0.341187 0.664963 0.351827 O\n0.762254 0.957101 0.279847 O\n0.226972 0.769590 0.171526 O\n0.841187 0.335037 0.148173 O\n0.001600 0.399906 0.943134 O\n0.262254 0.042899 0.220153 O\n0.726972 0.230410 0.328474 O\n0.251609 0.002570 0.520085 O\n0.839979 0.293905 0.437531 O\n0.835517 0.879100 0.169114 O\n0.256539 0.453689 0.998412 O\n0.237266 0.380333 0.382430 O\n0.273028 0.769590 0.671526 O\n0.748391 0.997430 0.479915 O\n0.002920 0.780500 0.300539 O\n0.756539 0.546311 0.501588 O\n0.160021 0.706095 0.562469 O\n0.265944 0.344128 0.688330 O\n0.762734 0.619667 0.617570 O\n0.237746 0.042899 0.720153 O\n0.751609 0.997430 0.979915 O\n0.765944 0.655872 0.811670 O\n0.494614 0.882421 0.109550 O\n0.660021 0.293905 0.937531 O\n0.335517 0.120900 0.330886 O\n0.262734 0.380333 0.882430 O\n0.773028 0.230410 0.828474 O\n0.497080 0.780500 0.800539 O\n0.998400 0.600094 0.056866 O\n0.743461 0.546311 0.001588 O\n0.339979 0.706095 0.062469 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.448028081510622,
"density_atomic": 0.05865027972117919,
"volume": 1227.6156284724434,
"volume_molar": 10.267880713662386,
"formula_full": "Fe12 P12 O48",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -571.41314527,
"energy_per_atom": -7.936293684305555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.36514527,
"band_gap": 2.8055000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.0418177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.290000Z",
"spacegroup": 14
},
{
"id": "mp-1195235",
"created_at": "2022-09-04T14:48:20.927860Z",
"structure_string": "Ba4 Al4 B16 H12 O40\n1.0\n3.606263 6.277071 0.000000\n-3.606263 6.277071 0.000000\n0.000000 6.129012 18.492634\nBa Al B H O\n4 4 16 12 40\ndirect\n0.979595 0.619780 0.601836 Ba\n0.380220 0.020405 0.898164 Ba\n0.020405 0.380220 0.398164 Ba\n0.619780 0.979595 0.101836 Ba\n0.331240 0.967282 0.557834 Al\n0.032718 0.668760 0.942166 Al\n0.668760 0.032718 0.442166 Al\n0.967282 0.331240 0.057834 Al\n0.586288 0.109656 0.600968 B\n0.890344 0.413712 0.899032 B\n0.413712 0.890344 0.399032 B\n0.109656 0.586288 0.100968 B\n0.867252 0.238839 0.569987 B\n0.761161 0.132748 0.930013 B\n0.132748 0.761161 0.430013 B\n0.238839 0.867252 0.069987 B\n0.487018 0.506444 0.576336 B\n0.493556 0.512982 0.923664 B\n0.512982 0.493556 0.423664 B\n0.506444 0.487018 0.076336 B\n0.384455 0.944130 0.704144 B\n0.055870 0.615545 0.795856 B\n0.615545 0.055870 0.295856 B\n0.944130 0.384455 0.204144 B\n0.233623 0.838051 0.799283 H\n0.161949 0.766377 0.700717 H\n0.766377 0.161949 0.200717 H\n0.838051 0.233623 0.299283 H\n0.969104 0.223148 0.715881 H\n0.776852 0.030896 0.784119 H\n0.030896 0.776852 0.284119 H\n0.223148 0.969104 0.215881 H\n0.923806 0.394299 0.762254 H\n0.605701 0.076194 0.737746 H\n0.076194 0.605701 0.237746 H\n0.394299 0.923806 0.262254 H\n0.429270 0.342813 0.593994 O\n0.657187 0.570730 0.906006 O\n0.570730 0.657187 0.406006 O\n0.342813 0.429270 0.093994 O\n0.332576 0.714038 0.563910 O\n0.285962 0.667424 0.936090 O\n0.667424 0.285962 0.436090 O\n0.714038 0.332576 0.063910 O\n0.705950 0.456363 0.568896 O\n0.543637 0.294050 0.931104 O\n0.294050 0.543637 0.431104 O\n0.456363 0.705950 0.068896 O\n0.074332 0.209642 0.548220 O\n0.790358 0.925668 0.951780 O\n0.925668 0.790358 0.451780 O\n0.209642 0.074332 0.048220 O\n0.813083 0.074598 0.587669 O\n0.925402 0.186917 0.912331 O\n0.186917 0.925402 0.412331 O\n0.074598 0.813083 0.087669 O\n0.552056 0.999714 0.676632 O\n0.000286 0.447944 0.823368 O\n0.447944 0.000286 0.323368 O\n0.999714 0.552056 0.176632 O\n0.568591 0.005468 0.549320 O\n0.994532 0.431409 0.950680 O\n0.431409 0.994532 0.450680 O\n0.005468 0.568591 0.049320 O\n0.271064 0.938170 0.660276 O\n0.061830 0.728936 0.839724 O\n0.728936 0.061830 0.339724 O\n0.938170 0.271064 0.160276 O\n0.339128 0.899183 0.779276 O\n0.100817 0.660872 0.720724 O\n0.660872 0.100817 0.220724 O\n0.899183 0.339128 0.279276 O\n0.881484 0.375549 0.720403 O\n0.624451 0.118516 0.779597 O\n0.118516 0.624451 0.279597 O\n0.375549 0.881484 0.220403 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Ba",
"Al",
"B",
"H",
"O"
],
"chemical_system": "Al-B-Ba-H-O",
"density": 2.9399270861887166,
"density_atomic": 0.09077586275201496,
"volume": 837.2269642605299,
"volume_molar": 6.634077140584737,
"formula_full": "Ba4 Al4 B16 H12 O40",
"formula_reduced": "BaAlB4H3O10",
"formula_anonymous": "ABC3D4E10",
"energy": -571.43484238,
"energy_per_atom": -7.518879504999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.95484238,
"band_gap": 5.3921,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.003525,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:54.931000Z",
"spacegroup": 15
},
{
"id": "mp-1198110",
"created_at": "2022-09-04T14:41:05.751927Z",
"structure_string": "Ba8 B20 H4 O40\n1.0\n8.757640 0.000000 0.000000\n0.000000 6.707974 0.000000\n0.000000 0.902820 14.849017\nBa B H O\n8 20 4 40\ndirect\n0.653246 0.500155 0.106690 Ba\n0.153246 0.499845 0.393310 Ba\n0.346754 0.499845 0.893310 Ba\n0.846754 0.500155 0.606690 Ba\n0.487846 0.954917 0.279086 Ba\n0.987846 0.045083 0.220914 Ba\n0.512154 0.045083 0.720914 Ba\n0.012154 0.954917 0.779086 Ba\n0.763476 0.209394 0.389592 B\n0.263476 0.790606 0.110408 B\n0.236524 0.790606 0.610408 B\n0.736524 0.209394 0.889592 B\n0.327268 0.461007 0.191395 B\n0.827268 0.538993 0.308605 B\n0.672732 0.538993 0.808605 B\n0.172732 0.461007 0.691395 B\n0.685551 0.833715 0.921925 B\n0.185551 0.166285 0.578075 B\n0.314449 0.166285 0.078075 B\n0.814449 0.833715 0.421925 B\n0.808794 0.053466 0.549875 B\n0.308794 0.946534 0.950125 B\n0.191206 0.946534 0.450125 B\n0.691206 0.053466 0.049875 B\n0.545190 0.438635 0.325151 B\n0.045190 0.561365 0.174849 B\n0.454810 0.561365 0.674849 B\n0.954810 0.438635 0.825151 B\n0.012506 0.399055 0.058800 H\n0.512506 0.600945 0.441200 H\n0.987494 0.600945 0.941200 H\n0.487494 0.399055 0.558800 H\n0.368562 0.670446 0.167813 O\n0.868562 0.329554 0.332187 O\n0.631438 0.329554 0.832187 O\n0.131438 0.670446 0.667813 O\n0.956275 0.426839 0.113224 O\n0.456275 0.573161 0.386776 O\n0.043725 0.573161 0.886776 O\n0.543725 0.426839 0.613224 O\n0.604127 0.261867 0.376164 O\n0.104127 0.738133 0.123836 O\n0.395873 0.738133 0.623836 O\n0.895873 0.261867 0.876164 O\n0.432212 0.369534 0.258713 O\n0.932212 0.630466 0.241287 O\n0.567788 0.630466 0.741287 O\n0.067788 0.369534 0.758713 O\n0.650772 0.645518 0.898890 O\n0.150772 0.354482 0.601110 O\n0.349228 0.354482 0.101110 O\n0.849228 0.645518 0.398890 O\n0.167570 0.437903 0.219336 O\n0.667570 0.562097 0.280664 O\n0.832430 0.562097 0.780664 O\n0.332430 0.437903 0.719336 O\n0.783404 0.991744 0.361793 O\n0.283404 0.008256 0.138207 O\n0.216596 0.008256 0.638207 O\n0.716596 0.991744 0.861793 O\n0.688496 0.074310 0.138679 O\n0.188496 0.925690 0.361321 O\n0.311504 0.925690 0.861321 O\n0.811504 0.074310 0.638679 O\n0.808164 0.214777 0.486354 O\n0.308164 0.785223 0.013646 O\n0.191836 0.785223 0.513646 O\n0.691836 0.214777 0.986354 O\n0.690696 0.860077 0.014752 O\n0.190696 0.139923 0.485248 O\n0.309304 0.139923 0.985248 O\n0.809304 0.860077 0.514752 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"B",
"H",
"O"
],
"chemical_system": "B-Ba-H-O",
"density": 3.72883126337173,
"density_atomic": 0.08253845450733044,
"volume": 872.3206707681388,
"volume_molar": 7.296163704476874,
"formula_full": "Ba8 B20 H4 O40",
"formula_reduced": "Ba2B5HO10",
"formula_anonymous": "AB2C5D10",
"energy": -571.4454469,
"energy_per_atom": -7.936742318055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -543.9654469,
"band_gap": 4.787400000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:08.369000Z",
"spacegroup": 14
},
{
"id": "mp-774871",
"created_at": "2022-09-04T14:47:07.667909Z",
"structure_string": "Li10 V12 Cu12 O48\n1.0\n8.969846 0.000000 0.000000\n0.000000 8.149353 0.000000\n0.000000 3.803687 12.219828\nLi V Cu O\n10 12 12 48\ndirect\n0.000075 0.667875 0.666514 Li\n0.997645 0.837742 0.837264 Li\n0.497645 0.162258 0.662736 Li\n0.500000 0.500000 0.000000 Li\n0.500075 0.332125 0.833486 Li\n0.499925 0.667875 0.166514 Li\n0.002355 0.162258 0.162736 Li\n0.502355 0.837742 0.337264 Li\n0.000000 0.500000 0.500000 Li\n0.999925 0.332125 0.333486 Li\n0.134087 0.419854 0.915807 V\n0.364854 0.748373 0.752193 V\n0.864854 0.251627 0.747807 V\n0.632937 0.916607 0.916247 V\n0.865913 0.580146 0.084193 V\n0.367063 0.083393 0.083753 V\n0.135146 0.748373 0.252193 V\n0.365913 0.419854 0.415807 V\n0.634087 0.580146 0.584193 V\n0.635146 0.251627 0.247807 V\n0.867063 0.916607 0.416247 V\n0.132937 0.083393 0.583753 V\n0.250302 0.416697 0.666504 Cu\n0.745353 0.916226 0.665338 Cu\n0.750302 0.583303 0.833496 Cu\n0.245353 0.083774 0.834662 Cu\n0.244882 0.752325 0.001057 Cu\n0.249698 0.416697 0.166504 Cu\n0.755118 0.247675 0.998943 Cu\n0.749698 0.583303 0.333496 Cu\n0.754647 0.916226 0.165338 Cu\n0.254647 0.083774 0.334662 Cu\n0.255118 0.752325 0.501057 Cu\n0.744882 0.247675 0.498943 Cu\n0.750240 0.674169 0.672792 O\n0.024303 0.577258 0.835909 O\n0.475327 0.589377 0.830227 O\n0.475450 0.902965 0.677935 O\n0.748912 0.492049 0.993861 O\n0.751757 0.828002 0.826023 O\n0.251757 0.171998 0.673977 O\n0.247052 0.839993 0.841109 O\n0.251088 0.507951 0.006139 O\n0.975840 0.730960 0.005203 O\n0.975450 0.097035 0.822065 O\n0.524530 0.075107 0.836863 O\n0.975697 0.422742 0.164091 O\n0.975327 0.410623 0.669773 O\n0.524431 0.757232 0.995269 O\n0.250240 0.325831 0.827208 O\n0.250150 0.660645 0.160026 O\n0.258134 0.993946 0.993866 O\n0.749850 0.339355 0.839974 O\n0.741866 0.006054 0.006134 O\n0.749760 0.674169 0.172792 O\n0.024160 0.269040 0.994797 O\n0.475569 0.242768 0.004731 O\n0.475470 0.924893 0.163137 O\n0.024550 0.902965 0.177935 O\n0.024673 0.589377 0.330227 O\n0.475697 0.577258 0.335909 O\n0.752948 0.160007 0.158891 O\n0.748243 0.828002 0.326023 O\n0.751088 0.492049 0.493861 O\n0.248243 0.171998 0.173977 O\n0.252948 0.839993 0.341109 O\n0.248912 0.507951 0.506139 O\n0.524550 0.097035 0.322065 O\n0.975569 0.757232 0.495269 O\n0.524303 0.422742 0.664091 O\n0.524673 0.410623 0.169773 O\n0.975470 0.075107 0.336863 O\n0.524160 0.730960 0.505203 O\n0.249760 0.325831 0.327208 O\n0.249850 0.660645 0.660026 O\n0.241866 0.993946 0.493866 O\n0.750150 0.339355 0.339974 O\n0.758134 0.006054 0.506134 O\n0.475840 0.269040 0.494797 O\n0.024530 0.924893 0.663137 O\n0.024431 0.242768 0.504731 O\n0.747052 0.160007 0.658891 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Li",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-V",
"density": 4.110645649418422,
"density_atomic": 0.09179956900727508,
"volume": 893.2503810938539,
"volume_molar": 6.560096986427843,
"formula_full": "Li10 V12 Cu12 O48",
"formula_reduced": "Li5V6(CuO4)6",
"formula_anonymous": "A5B6C6D24",
"energy": -571.50371129,
"energy_per_atom": -6.969557454756097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -518.12771129,
"band_gap": 0.0072999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9980303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.465000Z",
"spacegroup": 14
},
{
"id": "mp-1639590",
"created_at": "2022-09-04T14:48:12.869541Z",
"structure_string": "Mg40 Fe4 O44\n1.0\n-2.139108 -4.259636 -2.135670\n21.365631 -12.768164 4.276064\n-2.136760 -0.002151 6.409021\nMg Fe O\n40 4 44\ndirect\n0.862174 0.045595 0.588841 Mg\n0.615407 0.295447 0.341402 Mg\n0.361188 0.545060 0.090782 Mg\n0.112075 0.795546 0.838897 Mg\n0.748169 0.249914 0.749525 Mg\n0.502385 0.500268 0.500087 Mg\n0.251579 0.749973 0.251996 Mg\n0.001469 0.999988 0.002123 Mg\n0.295196 0.068266 0.388655 Mg\n0.044320 0.318503 0.136215 Mg\n0.795224 0.568144 0.886941 Mg\n0.545356 0.818285 0.638546 Mg\n0.319067 0.226868 0.954779 Mg\n0.068507 0.477265 0.703747 Mg\n0.818506 0.727261 0.452399 Mg\n0.568372 0.977281 0.202456 Mg\n0.727048 0.091096 0.183780 Mg\n0.478621 0.340972 0.932061 Mg\n0.227128 0.590680 0.681831 Mg\n0.977042 0.841160 0.433725 Mg\n0.885197 0.204365 0.158438 Mg\n0.636445 0.454720 0.908926 Mg\n0.386509 0.704403 0.657615 Mg\n0.136574 0.954405 0.407210 Mg\n0.591439 0.136310 0.772867 Mg\n0.342014 0.385937 0.523078 Mg\n0.094321 0.636093 0.273479 Mg\n0.841521 0.886291 0.022832 Mg\n0.021240 0.159676 0.567781 Mg\n0.769459 0.409244 0.317410 Mg\n0.522552 0.659008 0.068162 Mg\n0.272119 0.909280 0.818130 Mg\n0.161175 0.113635 0.977045 Mg\n0.910849 0.364069 0.726524 Mg\n0.661824 0.614048 0.479278 Mg\n0.411678 0.863688 0.227464 Mg\n0.452045 0.181332 0.363949 Mg\n0.202353 0.431316 0.112031 Mg\n0.952618 0.681770 0.863809 Mg\n0.701921 0.931851 0.613442 Mg\n0.931991 0.522685 0.295495 Fe\n0.681869 0.772715 0.045537 Fe\n0.431899 0.022794 0.795421 Fe\n0.181948 0.272776 0.545483 Fe\n0.931856 0.022802 0.295404 O\n0.681738 0.272713 0.045510 O\n0.431803 0.522660 0.795426 O\n0.181888 0.772755 0.545413 O\n0.248866 0.250112 0.247973 O\n0.000681 0.499156 0.993097 O\n0.751789 0.749295 0.743442 O\n0.502016 0.999279 0.493136 O\n0.361583 0.046253 0.097782 O\n0.114700 0.295238 0.842925 O\n0.862946 0.546198 0.597691 O\n0.611856 0.796264 0.347589 O\n0.797027 0.068219 0.887060 O\n0.556289 0.319179 0.638749 O\n0.305747 0.569285 0.388705 O\n0.046979 0.818129 0.136889 O\n0.807392 0.226179 0.452068 O\n0.558013 0.476019 0.201920 O\n0.316645 0.727409 0.954117 O\n0.066463 0.977403 0.704140 O\n0.658103 0.113443 0.478204 O\n0.407488 0.363220 0.226756 O\n0.160448 0.613506 0.978106 O\n0.908588 0.863685 0.728001 O\n0.954841 0.181999 0.864401 O\n0.703616 0.432054 0.612412 O\n0.456370 0.681998 0.362732 O\n0.205056 0.931879 0.113010 O\n0.220788 0.092472 0.678752 O\n0.973506 0.342427 0.427850 O\n0.727945 0.590838 0.181745 O\n0.471283 0.842352 0.929093 O\n0.390152 0.203211 0.662880 O\n0.135992 0.454456 0.409252 O\n0.892337 0.702917 0.162103 O\n0.642403 0.953188 0.911929 O\n0.522694 0.158798 0.068183 O\n0.272698 0.408448 0.816061 O\n0.024199 0.658805 0.568570 O\n0.774137 0.908820 0.318383 O\n0.089665 0.136842 0.272483 O\n0.840810 0.386527 0.022516 O\n0.590697 0.636808 0.774772 O\n0.339507 0.886783 0.522572 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.686654620720613,
"density_atomic": 0.10285241068795094,
"volume": 855.5949190825249,
"volume_molar": 5.855128450290655,
"formula_full": "Mg40 Fe4 O44",
"formula_reduced": "Mg10FeO11",
"formula_anonymous": "AB10C11",
"energy": -571.51946499,
"energy_per_atom": -6.494539374886363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.26746499,
"band_gap": 3.274800000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0001161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.992000Z",
"spacegroup": 2
},
{
"id": "mp-753206",
"created_at": "2022-09-04T14:43:10.026658Z",
"structure_string": "Mg40 Fe4 O44\n1.0\n-2.138609 6.401492 -4.271035\n6.409545 -6.399650 -8.536155\n-8.556104 -2.136811 -2.138975\nMg Fe O\n40 4 44\ndirect\n0.158797 0.204825 0.862803 Mg\n0.910333 0.455263 0.362615 Mg\n0.660214 0.705001 0.864130 Mg\n0.408837 0.954666 0.364305 Mg\n0.500221 0.499602 0.000788 Mg\n0.250333 0.749986 0.499379 Mg\n0.998787 0.999554 0.999603 Mg\n0.748833 0.249266 0.500970 Mg\n0.362557 0.181060 0.544510 Mg\n0.112577 0.430821 0.045260 Mg\n0.862621 0.680839 0.545434 Mg\n0.612621 0.931014 0.044662 Mg\n0.296528 0.523524 0.319125 Mg\n0.046458 0.773523 0.818994 Mg\n0.796445 0.023785 0.318238 Mg\n0.546515 0.273665 0.818312 Mg\n0.317163 0.408253 0.726936 Mg\n0.067378 0.659134 0.227607 Mg\n0.817266 0.909143 0.727772 Mg\n0.567206 0.158251 0.227081 Mg\n0.342017 0.296307 0.136687 Mg\n0.091863 0.546257 0.636562 Mg\n0.841595 0.795369 0.135895 Mg\n0.591977 0.045444 0.635994 Mg\n0.977461 0.113510 0.592526 Mg\n0.727533 0.363752 0.091492 Mg\n0.477780 0.613717 0.591401 Mg\n0.227584 0.863541 0.092374 Mg\n0.181353 0.090814 0.272287 Mg\n0.931553 0.340833 0.772107 Mg\n0.681765 0.591020 0.271156 Mg\n0.431418 0.841061 0.771258 Mg\n0.522031 0.386933 0.410239 Mg\n0.271318 0.636670 0.908660 Mg\n0.021011 0.886800 0.408665 Mg\n0.771754 0.137070 0.910360 Mg\n0.137013 0.317579 0.453341 Mg\n0.887309 0.567463 0.953308 Mg\n0.638109 0.817750 0.454916 Mg\n0.387791 0.067844 0.955009 Mg\n0.954517 0.227268 0.181841 Fe\n0.704613 0.477295 0.681774 Fe\n0.204472 0.977228 0.681838 Fe\n0.454621 0.727327 0.181800 Fe\n0.329520 0.352204 0.931761 O\n0.079827 0.602561 0.431878 O\n0.829465 0.852239 0.931871 O\n0.579269 0.102086 0.431750 O\n0.129617 0.378760 0.251815 O\n0.879950 0.628553 0.751017 O\n0.626170 0.875456 0.250888 O\n0.376014 0.125553 0.751593 O\n0.529504 0.325785 0.611783 O\n0.283230 0.578817 0.111896 O\n0.032718 0.829246 0.612898 O\n0.779070 0.076025 0.112659 O\n0.982938 0.059017 0.799030 O\n0.737969 0.306971 0.296517 O\n0.487820 0.556803 0.796449 O\n0.233056 0.808950 0.298791 O\n0.171271 0.147814 0.067306 O\n0.921276 0.397545 0.566921 O\n0.675942 0.645390 0.064689 O\n0.426237 0.895714 0.564870 O\n0.147812 0.261102 0.658869 O\n0.898853 0.510759 0.159051 O\n0.648549 0.760608 0.659327 O\n0.397563 0.011012 0.159095 O\n0.511272 0.443397 0.204810 O\n0.261481 0.693568 0.704497 O\n0.010409 0.943903 0.204313 O\n0.760275 0.193793 0.704579 O\n0.192908 0.035090 0.473490 O\n0.943477 0.285544 0.972625 O\n0.693665 0.534769 0.472079 O\n0.442799 0.784401 0.972922 O\n0.965538 0.169697 0.391625 O\n0.715486 0.419047 0.890911 O\n0.466316 0.669437 0.390102 O\n0.216116 0.920195 0.890804 O\n0.307133 0.466004 0.523896 O\n0.057793 0.716027 0.023633 O\n0.807609 0.965924 0.523356 O\n0.556845 0.215873 0.023639 O\n0.352015 0.238552 0.339734 O\n0.102252 0.488672 0.839952 O\n0.851578 0.738630 0.340246 O\n0.601256 0.988472 0.840037 O\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 3.67889612055728,
"density_atomic": 0.1026359595887249,
"volume": 857.3993009138998,
"volume_molar": 5.867476451851251,
"formula_full": "Mg40 Fe4 O44",
"formula_reduced": "Mg10FeO11",
"formula_anonymous": "AB10C11",
"energy": -571.52123206,
"energy_per_atom": -6.4945594552272725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -532.26923206,
"band_gap": 3.2225,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0021953,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.386000Z",
"spacegroup": 2
},
{
"id": "mp-557177",
"created_at": "2022-09-04T14:43:21.729041Z",
"structure_string": "Li8 Al4 B20 O40\n1.0\n15.089417 0.000000 0.000000\n0.000000 7.144523 0.000000\n0.000000 0.106942 7.151022\nLi Al B O\n8 4 20 40\ndirect\n0.172072 0.896698 0.996958 Li\n0.429212 0.301956 0.914654 Li\n0.327928 0.896698 0.496958 Li\n0.570788 0.698044 0.085346 Li\n0.672072 0.103302 0.503042 Li\n0.827928 0.103302 0.003042 Li\n0.929212 0.698044 0.585346 Li\n0.070788 0.301956 0.414654 Li\n0.375756 0.849402 0.037155 Al\n0.624244 0.150598 0.962845 Al\n0.124244 0.849402 0.537155 Al\n0.875756 0.150598 0.462845 Al\n0.999391 0.242627 0.766288 B\n0.472091 0.797189 0.400723 B\n0.120183 0.319752 0.991820 B\n0.753015 0.457620 0.999693 B\n0.746985 0.457620 0.499693 B\n0.000609 0.757373 0.233712 B\n0.253015 0.542380 0.500307 B\n0.379817 0.319752 0.491820 B\n0.278895 0.209311 0.980939 B\n0.499391 0.757373 0.733712 B\n0.500609 0.242627 0.266288 B\n0.027909 0.797189 0.900723 B\n0.221105 0.209311 0.480939 B\n0.620183 0.680248 0.508180 B\n0.778895 0.790689 0.519061 B\n0.527909 0.202811 0.599277 B\n0.879817 0.680248 0.008180 B\n0.972091 0.202811 0.099277 B\n0.246985 0.542380 0.000307 B\n0.721105 0.790689 0.019061 B\n0.806995 0.603071 0.537323 O\n0.655489 0.921120 0.029168 O\n0.551957 0.166598 0.412396 O\n0.840213 0.497972 0.975628 O\n0.531899 0.239521 0.085920 O\n0.909572 0.152454 0.227452 O\n0.468101 0.760479 0.914080 O\n0.947663 0.718910 0.859192 O\n0.306995 0.396929 0.962677 O\n0.420363 0.318038 0.305270 O\n0.155489 0.078880 0.470832 O\n0.193005 0.396929 0.462677 O\n0.447663 0.281090 0.640808 O\n0.809138 0.832033 0.995741 O\n0.409572 0.847546 0.272548 O\n0.051957 0.833402 0.087604 O\n0.079637 0.318038 0.805270 O\n0.344511 0.078880 0.970832 O\n0.590428 0.152454 0.727452 O\n0.309138 0.167967 0.504259 O\n0.579637 0.681962 0.694730 O\n0.775911 0.276856 0.486511 O\n0.920363 0.681962 0.194730 O\n0.844511 0.921120 0.529168 O\n0.659787 0.497972 0.475628 O\n0.190862 0.167967 0.004259 O\n0.224089 0.723144 0.513489 O\n0.031899 0.760479 0.414080 O\n0.448043 0.833402 0.587604 O\n0.948043 0.166598 0.912396 O\n0.159787 0.502028 0.024372 O\n0.340213 0.502028 0.524372 O\n0.275911 0.723144 0.013489 O\n0.690862 0.832033 0.495741 O\n0.724089 0.276856 0.986511 O\n0.552337 0.718910 0.359192 O\n0.693005 0.603071 0.037323 O\n0.968101 0.239521 0.585920 O\n0.052337 0.281090 0.140808 O\n0.090428 0.847546 0.772548 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-Li-O",
"density": 2.196273762894759,
"density_atomic": 0.09339393693516838,
"volume": 770.9279891475237,
"volume_molar": 6.448106758986306,
"formula_full": "Li8 Al4 B20 O40",
"formula_reduced": "Li2Al(BO2)5",
"formula_anonymous": "AB2C5D10",
"energy": -571.54457772,
"energy_per_atom": -7.938119135,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.06457772,
"band_gap": 5.6317,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:16.896000Z",
"spacegroup": 14
},
{
"id": "mp-1019737",
"created_at": "2022-09-04T14:47:24.350980Z",
"structure_string": "K4 Eu4 P16 O48\n1.0\n9.172232 0.000000 0.000000\n0.000000 10.666066 0.000000\n0.000000 7.547078 10.573005\nK Eu P O\n4 4 16 48\ndirect\n0.069308 0.256401 0.458451 K\n0.430692 0.256401 0.958451 K\n0.930692 0.743599 0.541549 K\n0.569308 0.743599 0.041549 K\n0.273559 0.685229 0.313732 Eu\n0.226441 0.685229 0.813732 Eu\n0.726441 0.314771 0.686268 Eu\n0.773559 0.314771 0.186268 Eu\n0.404777 0.384699 0.259990 P\n0.095223 0.384699 0.759990 P\n0.595223 0.615301 0.740010 P\n0.904777 0.615301 0.240010 P\n0.328877 0.316855 0.643627 P\n0.171123 0.316855 0.143627 P\n0.671123 0.683145 0.356373 P\n0.828877 0.683145 0.856373 P\n0.526120 0.978241 0.268929 P\n0.973880 0.978241 0.768929 P\n0.473880 0.021759 0.731071 P\n0.026120 0.021759 0.231071 P\n0.398255 0.801829 0.518903 P\n0.101745 0.801829 0.018903 P\n0.601745 0.198171 0.481097 P\n0.898255 0.198171 0.981097 P\n0.458412 0.959612 0.393189 O\n0.041588 0.959612 0.893189 O\n0.541588 0.040388 0.606811 O\n0.958412 0.040388 0.106811 O\n0.414882 0.938217 0.207147 O\n0.085118 0.938217 0.707147 O\n0.585118 0.061783 0.792853 O\n0.914882 0.061783 0.292853 O\n0.291963 0.274071 0.251187 O\n0.208037 0.274071 0.751187 O\n0.708037 0.725929 0.748813 O\n0.791963 0.725929 0.248813 O\n0.034255 0.576481 0.324535 O\n0.465745 0.576481 0.824535 O\n0.965745 0.423519 0.675465 O\n0.534255 0.423519 0.175465 O\n0.262757 0.420568 0.514770 O\n0.237243 0.420568 0.014770 O\n0.737243 0.579432 0.485230 O\n0.762757 0.579432 0.985230 O\n0.592232 0.136076 0.188584 O\n0.907768 0.136076 0.688584 O\n0.407768 0.863924 0.811416 O\n0.092232 0.863924 0.311416 O\n0.321692 0.515000 0.245432 O\n0.178308 0.515000 0.745432 O\n0.678308 0.485000 0.754568 O\n0.821692 0.485000 0.254568 O\n0.204546 0.837043 0.089045 O\n0.295454 0.837043 0.589045 O\n0.795454 0.162957 0.910955 O\n0.704546 0.162957 0.410955 O\n0.344366 0.698667 0.483494 O\n0.155634 0.698667 0.983494 O\n0.655634 0.301333 0.516506 O\n0.844366 0.301333 0.016506 O\n0.533229 0.641890 0.320041 O\n0.966771 0.641890 0.820041 O\n0.466771 0.358110 0.679959 O\n0.033229 0.358110 0.179959 O\n0.656558 0.851552 0.329400 O\n0.843442 0.851552 0.829400 O\n0.343442 0.148448 0.670600 O\n0.156558 0.148448 0.170600 O\n0.448275 0.262761 0.406313 O\n0.051725 0.262761 0.906313 O\n0.551725 0.737239 0.593687 O\n0.948275 0.737239 0.093687 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"K",
"Eu",
"P",
"O"
],
"chemical_system": "Eu-K-O-P",
"density": 3.2553418958739804,
"density_atomic": 0.06960729563920683,
"volume": 1034.374333018125,
"volume_molar": 8.651594211064257,
"formula_full": "K4 Eu4 P16 O48",
"formula_reduced": "KEu(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -571.55702968,
"energy_per_atom": -7.938292078888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.58102968,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.460000Z",
"spacegroup": 14
},
{
"id": "mp-532655",
"created_at": "2022-09-04T14:43:53.059281Z",
"structure_string": "Rb8 Ti4 Fe4 P12 O48\n1.0\n10.052009 0.000000 0.000000\n0.000000 10.052009 0.000000\n0.000000 0.000000 10.052009\nRb Ti Fe P O\n8 4 4 12 48\ndirect\n0.069274 0.069274 0.069274 Rb\n0.209443 0.709443 0.790557 Rb\n0.290557 0.290557 0.290557 Rb\n0.430726 0.930726 0.569274 Rb\n0.569274 0.430726 0.930726 Rb\n0.709443 0.790557 0.209443 Rb\n0.790557 0.209443 0.709443 Rb\n0.930726 0.569274 0.430726 Rb\n0.141908 0.358092 0.641908 Ti\n0.358092 0.641908 0.141908 Ti\n0.641908 0.141908 0.358092 Ti\n0.858092 0.858092 0.858092 Ti\n0.087225 0.912775 0.412775 Fe\n0.412775 0.087225 0.912775 Fe\n0.587225 0.587225 0.587225 Fe\n0.912775 0.412775 0.087225 Fe\n0.043400 0.726096 0.126457 P\n0.126457 0.043400 0.726096 P\n0.226096 0.373543 0.956600 P\n0.273904 0.626457 0.456600 P\n0.373543 0.956600 0.226096 P\n0.456600 0.273904 0.626457 P\n0.543400 0.773904 0.873543 P\n0.626457 0.456600 0.273904 P\n0.726096 0.126457 0.043400 P\n0.773904 0.873543 0.543400 P\n0.873543 0.543400 0.773904 P\n0.956600 0.226096 0.373543 P\n0.999099 0.582086 0.148063 O\n0.012879 0.960998 0.794313 O\n0.018341 0.808096 0.253355 O\n0.039002 0.294313 0.487121 O\n0.082086 0.351937 0.000901 O\n0.084622 0.193070 0.732402 O\n0.148063 0.999099 0.582086 O\n0.193070 0.732402 0.084622 O\n0.191904 0.753355 0.481659 O\n0.205687 0.512879 0.539002 O\n0.232402 0.415378 0.806930 O\n0.246645 0.981659 0.308096 O\n0.253355 0.018341 0.808096 O\n0.267598 0.584622 0.306930 O\n0.294313 0.487121 0.039002 O\n0.308096 0.246645 0.981659 O\n0.306930 0.267598 0.584622 O\n0.351937 0.000901 0.082086 O\n0.415378 0.806930 0.232402 O\n0.417914 0.648063 0.500901 O\n0.460998 0.705687 0.987121 O\n0.481659 0.191904 0.753355 O\n0.487121 0.039002 0.294313 O\n0.500901 0.417914 0.648063 O\n0.499099 0.917914 0.851937 O\n0.512879 0.539002 0.205687 O\n0.518341 0.691904 0.746645 O\n0.539002 0.205687 0.512879 O\n0.582086 0.148063 0.999099 O\n0.584622 0.306930 0.267598 O\n0.648063 0.500901 0.417914 O\n0.693070 0.767598 0.915378 O\n0.691904 0.746645 0.518341 O\n0.705687 0.987121 0.460998 O\n0.732402 0.084622 0.193070 O\n0.746645 0.518341 0.691904 O\n0.753355 0.481659 0.191904 O\n0.767598 0.915378 0.693070 O\n0.794313 0.012879 0.960998 O\n0.808096 0.253355 0.018341 O\n0.806930 0.232402 0.415378 O\n0.851937 0.499099 0.917914 O\n0.915378 0.693070 0.767598 O\n0.917914 0.851937 0.499099 O\n0.960998 0.794313 0.012879 O\n0.981659 0.308096 0.246645 O\n0.987121 0.460998 0.705687 O\n0.000901 0.082086 0.351937 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Rb",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P-Rb-Ti",
"density": 3.659303681282954,
"density_atomic": 0.07482642321902364,
"volume": 1015.6839887634505,
"volume_molar": 8.04814730001547,
"formula_full": "Rb8 Ti4 Fe4 P12 O48",
"formula_reduced": "Rb2TiFe(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -571.58346835,
"energy_per_atom": -7.520835109868421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -529.58346835,
"band_gap": 2.4056,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0020549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.825000Z",
"spacegroup": 198
},
{
"id": "mp-1245864",
"created_at": "2022-09-04T14:41:19.236932Z",
"structure_string": "Cr16 Fe16 N32\n1.0\n4.652464 0.000000 0.000000\n0.000000 9.709991 0.000000\n0.000000 0.000000 13.136301\nCr Fe N\n16 16 32\ndirect\n0.246918 0.017050 0.468406 Cr\n0.746918 0.482950 0.531594 Cr\n0.753082 0.517050 0.031594 Cr\n0.253082 0.982950 0.968406 Cr\n0.753082 0.982950 0.531594 Cr\n0.253082 0.517050 0.468406 Cr\n0.246918 0.482950 0.968406 Cr\n0.746918 0.017050 0.031594 Cr\n0.222856 0.351692 0.316449 Cr\n0.722856 0.148308 0.683550 Cr\n0.777144 0.851692 0.183551 Cr\n0.277144 0.648308 0.816450 Cr\n0.777144 0.648308 0.683550 Cr\n0.277144 0.851692 0.316449 Cr\n0.222856 0.148308 0.816450 Cr\n0.722856 0.351692 0.183551 Cr\n0.835723 0.049824 0.304097 Fe\n0.335723 0.450176 0.695903 Fe\n0.164277 0.549824 0.195903 Fe\n0.664277 0.950176 0.804097 Fe\n0.164277 0.950176 0.695903 Fe\n0.664277 0.549824 0.304097 Fe\n0.835723 0.450176 0.804097 Fe\n0.335723 0.049824 0.195903 Fe\n0.787692 0.253793 0.426893 Fe\n0.287692 0.246207 0.573107 Fe\n0.212308 0.753793 0.073107 Fe\n0.712308 0.746207 0.926893 Fe\n0.212308 0.746207 0.573107 Fe\n0.712308 0.753793 0.426893 Fe\n0.787692 0.246207 0.926893 Fe\n0.287692 0.253793 0.073107 Fe\n0.055654 0.354247 0.491892 N\n0.555654 0.145753 0.508108 N\n0.944346 0.854247 0.008108 N\n0.444346 0.645753 0.991892 N\n0.944346 0.645753 0.508108 N\n0.444346 0.854247 0.491892 N\n0.055654 0.145753 0.991892 N\n0.555654 0.354247 0.008108 N\n0.563143 0.411887 0.399620 N\n0.063143 0.088113 0.600380 N\n0.436857 0.911887 0.100380 N\n0.936857 0.588113 0.899620 N\n0.436857 0.588113 0.600380 N\n0.936857 0.911887 0.399620 N\n0.563143 0.088113 0.899620 N\n0.063143 0.411887 0.100380 N\n0.904801 0.243145 0.295360 N\n0.404801 0.256855 0.704640 N\n0.095199 0.743145 0.204640 N\n0.595199 0.756855 0.795360 N\n0.095199 0.756855 0.704640 N\n0.595199 0.743145 0.295360 N\n0.904801 0.256855 0.795360 N\n0.404801 0.243145 0.204640 N\n0.562454 0.525492 0.168241 N\n0.062454 0.974508 0.831759 N\n0.437546 0.025492 0.331759 N\n0.937546 0.474508 0.668241 N\n0.437546 0.474508 0.831759 N\n0.937546 0.025492 0.168241 N\n0.562454 0.974508 0.668241 N\n0.062454 0.525492 0.331759 N\n",
"nsites": 64,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"N"
],
"chemical_system": "Cr-Fe-N",
"density": 6.082304642342189,
"density_atomic": 0.10784624642995011,
"volume": 593.4374363373901,
"volume_molar": 5.584005896683284,
"formula_full": "Cr16 Fe16 N32",
"formula_reduced": "CrFeN2",
"formula_anonymous": "ABC2",
"energy": -571.58871787,
"energy_per_atom": -8.93107371671875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -560.03671787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2649869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.981000Z",
"spacegroup": 61
},
{
"id": "mp-642234",
"created_at": "2022-09-04T14:47:29.642962Z",
"structure_string": "Na4 Eu4 P16 O48\n1.0\n13.205469 0.000000 0.000000\n0.000000 7.265351 0.000000\n0.000000 7.178110 9.921721\nNa Eu P O\n4 4 16 48\ndirect\n0.778253 0.565058 0.935437 Na\n0.221747 0.434942 0.064563 Na\n0.278253 0.434942 0.564563 Na\n0.721747 0.565058 0.435437 Na\n0.218092 0.036503 0.976317 Eu\n0.718092 0.963497 0.523683 Eu\n0.781908 0.963497 0.023683 Eu\n0.281908 0.036503 0.476317 Eu\n0.590440 0.929605 0.801627 P\n0.628276 0.157631 0.195409 P\n0.101205 0.505935 0.243726 P\n0.090440 0.070395 0.698373 P\n0.385123 0.613648 0.263983 P\n0.128276 0.842369 0.304591 P\n0.871724 0.157631 0.695409 P\n0.898795 0.494065 0.756274 P\n0.409560 0.070395 0.198373 P\n0.909560 0.929605 0.301627 P\n0.614877 0.386352 0.736017 P\n0.885123 0.386352 0.236017 P\n0.371724 0.842369 0.804591 P\n0.398795 0.505935 0.743726 P\n0.114877 0.613648 0.763983 P\n0.601205 0.494065 0.256274 P\n0.145887 0.404228 0.898292 O\n0.334517 0.298207 0.794915 O\n0.788837 0.175536 0.605526 O\n0.854113 0.595772 0.101708 O\n0.610449 0.861220 0.709182 O\n0.607338 0.308801 0.405447 O\n0.419810 0.796813 0.291130 O\n0.661648 0.843392 0.917984 O\n0.478170 0.850329 0.866747 O\n0.367226 0.024566 0.655777 O\n0.110449 0.138780 0.790818 O\n0.080190 0.796813 0.791130 O\n0.645887 0.595772 0.601708 O\n0.919810 0.203187 0.208870 O\n0.132774 0.024566 0.155777 O\n0.632774 0.975434 0.344223 O\n0.624735 0.406057 0.165290 O\n0.521830 0.149671 0.133253 O\n0.392662 0.691199 0.594553 O\n0.838352 0.843392 0.417984 O\n0.665483 0.701793 0.205085 O\n0.986468 0.424523 0.291773 O\n0.354113 0.404228 0.398292 O\n0.834517 0.701793 0.705085 O\n0.288837 0.824464 0.894474 O\n0.189648 0.716019 0.650776 O\n0.338352 0.156608 0.082016 O\n0.107338 0.691199 0.094553 O\n0.867226 0.975434 0.844223 O\n0.165483 0.298207 0.294915 O\n0.389551 0.138780 0.290818 O\n0.211163 0.824464 0.394474 O\n0.486468 0.575477 0.208227 O\n0.875265 0.406057 0.665290 O\n0.013532 0.575477 0.708227 O\n0.124735 0.593943 0.334710 O\n0.892662 0.308801 0.905447 O\n0.689648 0.283981 0.849224 O\n0.021830 0.850329 0.366747 O\n0.711163 0.175536 0.105526 O\n0.375265 0.593943 0.834710 O\n0.978170 0.149671 0.633253 O\n0.889551 0.861220 0.209182 O\n0.161648 0.156608 0.582016 O\n0.810352 0.283981 0.349224 O\n0.513532 0.424523 0.791773 O\n0.310352 0.716019 0.150776 O\n0.580190 0.203187 0.708870 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Na",
"Eu",
"P",
"O"
],
"chemical_system": "Eu-Na-O-P",
"density": 3.4249404609684295,
"density_atomic": 0.07563713242082244,
"volume": 951.9134014681239,
"volume_molar": 7.961884020793657,
"formula_full": "Na4 Eu4 P16 O48",
"formula_reduced": "NaEu(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -571.5926694,
"energy_per_atom": -7.938787075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -538.6166694,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.501000Z",
"spacegroup": 14
},
{
"id": "mp-1180195",
"created_at": "2022-09-04T14:45:16.702892Z",
"structure_string": "Ni2 B40 H48 C16 N4\n1.0\n11.943566 0.000000 0.000000\n0.000000 7.187507 0.000000\n0.000000 1.131903 15.791204\nNi B H C N\n2 40 48 16 4\ndirect\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.252712 0.961823 0.601934 B\n0.752712 0.038177 0.898066 B\n0.747288 0.038177 0.398066 B\n0.247288 0.961823 0.101934 B\n0.281719 0.202488 0.590700 B\n0.781719 0.797512 0.909300 B\n0.718281 0.797512 0.409300 B\n0.218281 0.202488 0.090700 B\n0.192964 0.103031 0.516768 B\n0.692964 0.896969 0.983232 B\n0.807036 0.896969 0.483232 B\n0.307036 0.103031 0.016768 B\n0.228569 0.868261 0.503507 B\n0.728569 0.131739 0.996493 B\n0.771431 0.131739 0.496493 B\n0.271431 0.868261 0.003507 B\n0.393725 0.037754 0.608093 B\n0.893725 0.962246 0.891907 B\n0.606275 0.962246 0.391907 B\n0.106275 0.037754 0.108093 B\n0.361695 0.836685 0.554442 B\n0.861695 0.163315 0.945558 B\n0.638305 0.163315 0.445558 B\n0.138305 0.836685 0.054442 B\n0.410213 0.254733 0.545836 B\n0.910213 0.745267 0.954164 B\n0.589787 0.745267 0.454164 B\n0.089787 0.254733 0.045836 B\n0.289469 0.273160 0.478850 B\n0.789469 0.726840 0.021150 B\n0.710531 0.726840 0.521150 B\n0.210531 0.273160 0.978850 B\n0.252044 0.050656 0.420060 B\n0.752044 0.949344 0.079940 B\n0.747956 0.949344 0.579940 B\n0.247956 0.050656 0.920060 B\n0.344322 0.857904 0.439732 B\n0.844322 0.142096 0.060268 B\n0.655678 0.142096 0.560268 B\n0.155678 0.857904 0.939732 B\n0.203102 0.899184 0.663065 H\n0.703102 0.100816 0.836935 H\n0.796898 0.100816 0.336935 H\n0.296898 0.899184 0.163065 H\n0.248841 0.305993 0.641294 H\n0.748841 0.694007 0.858706 H\n0.751159 0.694007 0.358706 H\n0.251159 0.305993 0.141294 H\n0.097488 0.152573 0.508047 H\n0.597488 0.847427 0.991953 H\n0.902512 0.847427 0.491953 H\n0.402512 0.152573 0.008047 H\n0.161310 0.746097 0.496977 H\n0.661310 0.253903 0.003023 H\n0.838690 0.253903 0.503023 H\n0.338690 0.746097 0.996977 H\n0.449895 0.024276 0.671362 H\n0.949895 0.975724 0.828638 H\n0.550105 0.975724 0.328638 H\n0.050105 0.024276 0.171362 H\n0.473372 0.376303 0.561045 H\n0.973372 0.623697 0.938955 H\n0.526628 0.623697 0.438955 H\n0.026628 0.376303 0.061045 H\n0.263756 0.416847 0.441151 H\n0.763756 0.583153 0.058849 H\n0.736244 0.583153 0.558849 H\n0.236244 0.416847 0.941151 H\n0.205548 0.078859 0.353483 H\n0.705548 0.921141 0.146517 H\n0.794452 0.921141 0.646517 H\n0.294452 0.078859 0.853483 H\n0.369365 0.744754 0.391772 H\n0.869365 0.255246 0.108228 H\n0.630635 0.255246 0.608228 H\n0.130635 0.744754 0.891772 H\n0.398050 0.687500 0.581172 H\n0.898050 0.312500 0.918828 H\n0.601950 0.312500 0.418828 H\n0.101950 0.687500 0.081172 H\n0.400325 0.269787 0.462065 H\n0.900325 0.730213 0.037935 H\n0.599675 0.730213 0.537935 H\n0.099675 0.269787 0.962065 H\n0.357653 0.021285 0.395538 H\n0.857653 0.978715 0.104462 H\n0.642347 0.978715 0.604462 H\n0.142347 0.021285 0.895538 H\n0.503482 0.541232 0.861429 C\n0.003482 0.458768 0.638571 C\n0.496518 0.458768 0.138571 C\n0.996518 0.541232 0.361429 C\n0.443466 0.687513 0.806467 C\n0.943466 0.312487 0.693533 C\n0.556534 0.312487 0.193533 C\n0.056534 0.687513 0.306467 C\n0.402413 0.508166 0.775322 C\n0.902413 0.491834 0.724678 C\n0.597587 0.491834 0.224678 C\n0.097587 0.508166 0.275322 C\n0.536942 0.624990 0.751940 C\n0.036942 0.375010 0.748060 C\n0.463058 0.375010 0.248060 C\n0.963058 0.624990 0.251940 C\n0.517161 0.429466 0.786858 N\n0.017161 0.570534 0.713142 N\n0.482839 0.570534 0.213142 N\n0.982839 0.429466 0.286858 N\n",
"nsites": 110,
"nelements": 5,
"elements": [
"Ni",
"B",
"H",
"C",
"N"
],
"chemical_system": "B-C-H-N-Ni",
"density": 1.0368125638435512,
"density_atomic": 0.08114563191732042,
"volume": 1355.587446926033,
"volume_molar": 7.4213985617069085,
"formula_full": "Ni2 B40 H48 C16 N4",
"formula_reduced": "NiB20H24(C4N)2",
"formula_anonymous": "AB2C8D20E24",
"energy": -571.62038732,
"energy_per_atom": -5.196548975636364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.17638732,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0142787,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.958000Z",
"spacegroup": 14
}
]
}