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{
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"results": [
{
"id": "jvasp-40738",
"created_at": "2022-09-04T14:38:31.613641Z",
"updated_at": "2022-09-04T14:38:31.613675Z",
"structure_string": "Li2 Mn1 V4 Ni1 O12\n1.0\n6.633883 -0.261931 -0.048871\n-0.966885 6.568269 0.048871\n-1.466715 1.318020 5.540199\nLi Mn V Ni O\n2 1 4 1 12\ndirect\n0.276802 0.276802 0.250000 Li\n0.716947 0.716947 0.750000 Li\n0.073753 0.073752 0.750000 Mn\n0.201034 0.613244 0.774872 V\n0.388359 0.804742 0.270024 V\n0.613244 0.201033 0.725129 V\n0.804742 0.388358 0.229976 V\n0.924029 0.924029 0.250000 Ni\n0.781662 0.009725 0.821951 O\n0.605088 0.324350 0.411763 O\n0.639842 0.914660 0.277898 O\n0.684306 0.393482 0.911544 O\n0.324351 0.605088 0.088237 O\n0.081326 0.364042 0.773854 O\n0.393483 0.684305 0.588457 O\n0.210676 0.991940 0.164045 O\n0.914660 0.639842 0.222103 O\n0.009726 0.781662 0.678050 O\n0.364042 0.081325 0.726146 O\n0.991940 0.210676 0.335956 O\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
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"density_atomic": 0.08361775909116559,
"volume": 239.18364014269605,
"volume_molar": 7.201987742142511,
"formula_full": "Li2 Mn1 V4 Ni1 O12",
"formula_reduced": "Li2MnV4NiO12",
"formula_anonymous": "ABC2D4E12",
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"spacegroup": 5
},
{
"id": "jvasp-59277",
"created_at": "2022-09-04T14:38:08.730139Z",
"updated_at": "2022-09-04T14:38:08.730167Z",
"structure_string": "Na2 Ca2 Ta2 Ti2 O12\n1.0\n0.000000 5.431481 -0.001247\n5.535907 0.000000 0.000000\n0.000000 -5.420338 -7.741592\nNa Ca Ta Ti O\n2 2 2 2 12\ndirect\n0.752750 0.275682 0.749849 Na\n0.752750 0.724319 0.249849 Na\n0.237537 0.799179 0.749294 Ca\n0.237537 0.200822 0.249294 Ca\n0.493222 0.258384 -0.001045 Ta\n0.493222 0.741616 0.498954 Ta\n0.993328 0.254090 0.501452 Ti\n0.993328 0.745911 0.001453 Ti\n0.842871 0.457843 0.043027 O\n0.176949 0.962894 0.462803 O\n0.755665 0.964015 0.037831 O\n0.322764 0.231073 0.748340 O\n0.670698 0.268777 0.251601 O\n0.755664 0.035986 0.537831 O\n0.842870 0.542158 0.543027 O\n0.176949 0.037106 0.962803 O\n0.254218 0.451625 0.456848 O\n0.322764 0.768928 0.248340 O\n0.254218 0.548375 0.956848 O\n0.670697 0.731223 0.751601 O\n",
"nsites": 20,
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"elements": [
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"Ca",
"Ta",
"Ti",
"O"
],
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"density": 5.533096949839707,
"density_atomic": 0.08590587386462006,
"volume": 232.81295096908278,
"volume_molar": 7.010161807433975,
"formula_full": "Na2 Ca2 Ta2 Ti2 O12",
"formula_reduced": "NaCaTaTiO6",
"formula_anonymous": "ABCDE6",
"energy_above_hull": 2.545641795333333,
"spacegroup": 7
},
{
"id": "jvasp-108718",
"created_at": "2022-09-04T14:38:17.400584Z",
"updated_at": "2022-09-04T14:38:17.400605Z",
"structure_string": "Zn1 Cu2 Sn1 Se1 S3\n1.0\n5.048469 0.001295 -2.266345\n-1.004475 4.938192 -2.267540\n-0.007184 0.008771 6.782914\nZn Cu Sn Se S\n1 2 1 1 3\ndirect\n0.245914 0.763635 0.504803 Zn\n0.977505 0.980767 0.983893 Cu\n0.773393 0.246137 0.514141 Cu\n0.503694 0.506272 0.998536 Sn\n0.369721 0.358712 0.261288 Se\n0.888718 0.898307 0.257427 S\n0.106995 0.631243 0.740140 S\n0.634069 0.114921 0.739767 S\n",
"nsites": 8,
"nelements": 5,
"elements": [
"Zn",
"Cu",
"Sn",
"Se",
"S"
],
"chemical_system": "Cu-S-Se-Sn-Zn",
"density": 4.774665708561909,
"density_atomic": 0.04729559054513124,
"volume": 169.1489609875174,
"volume_molar": 12.73298565593223,
"formula_full": "Zn1 Cu2 Sn1 Se1 S3",
"formula_reduced": "ZnCu2SnSeS3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 0.6759432958333333,
"spacegroup": 1
},
{
"id": "jvasp-98641",
"created_at": "2022-09-04T14:35:49.165629Z",
"updated_at": "2022-09-04T14:35:49.165646Z",
"structure_string": "Ga2 H24 N6 O6 F12\n1.0\n5.857995 0.256518 1.238357\n2.321830 7.100714 0.443519\n0.728323 -0.177731 10.344862\nGa H N O F\n2 24 6 6 12\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.054558 0.196734 0.496817 H\n0.326416 0.879053 0.616553 H\n0.673585 0.120947 0.383447 H\n0.056262 0.051433 0.690030 H\n0.943738 0.948566 0.309970 H\n0.322421 0.105281 0.638436 H\n0.677580 0.894719 0.361564 H\n0.968656 0.465671 0.343474 H\n0.031344 0.534329 0.656527 H\n0.336861 0.364660 0.102314 H\n0.663139 0.635339 0.897686 H\n0.945442 0.803266 0.503183 H\n0.787598 0.790057 0.806281 H\n0.379659 0.315945 0.257073 H\n0.620341 0.684055 0.742927 H\n0.739632 0.451358 0.063162 H\n0.260368 0.548641 0.936838 H\n0.439864 0.835006 0.139067 H\n0.560136 0.164994 0.860934 H\n0.587386 0.682389 0.243238 H\n0.412614 0.317610 0.756762 H\n0.761339 0.742656 0.096939 H\n0.212403 0.209943 0.193719 H\n0.238661 0.257343 0.903061 H\n0.774605 0.974362 0.382907 N\n0.255771 0.331525 0.199139 N\n0.225395 0.025638 0.617093 N\n0.597723 0.717210 0.142838 N\n0.402277 0.282790 0.857162 N\n0.744229 0.668475 0.800861 N\n0.415528 0.431498 -0.069519 O\n0.584473 0.568502 0.069519 O\n-0.036631 0.505567 0.752087 O\n0.036631 0.494433 0.247913 O\n0.801306 0.928099 0.514923 O\n0.198694 0.071901 0.485078 O\n0.149305 0.608766 0.512089 F\n0.850695 0.391234 0.487911 F\n0.441477 0.292026 0.600964 F\n0.558524 0.707974 0.399036 F\n0.035420 0.732318 0.994255 F\n0.145469 0.976100 0.154278 F\n0.314642 -0.050004 0.877719 F\n0.685358 0.050004 0.122281 F\n0.854532 0.023900 0.845722 F\n0.561861 0.355204 0.340393 F\n0.964581 0.267682 0.005745 F\n0.438140 0.644796 0.659608 F\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Ga",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-Ga-H-N-O",
"density": 2.2721796807509005,
"density_atomic": 0.1196824120230143,
"volume": 417.77232890648344,
"volume_molar": 5.0317675406157205,
"formula_full": "Ga2 H24 N6 O6 F12",
"formula_reduced": "GaH12N3(OF2)3",
"formula_anonymous": "AB3C3D6E12",
"energy_above_hull": 2.6260529708,
"spacegroup": 2
},
{
"id": "jvasp-85793",
"created_at": "2022-09-04T14:35:59.729372Z",
"updated_at": "2022-09-04T14:35:59.729401Z",
"structure_string": "Tl2 Cu2 H2 Se2 O10\n1.0\n9.088021 0.000000 -0.707803\n0.000000 5.967415 0.000000\n-0.017089 0.000000 4.589825\nTl Cu H Se O\n2 2 2 2 10\ndirect\n0.611660 0.250000 0.884377 Tl\n0.388340 0.750001 0.115624 Tl\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.000000 Cu\n0.901373 0.250000 0.590654 H\n0.098627 0.750001 0.409347 H\n0.233582 0.250000 0.511951 Se\n0.766418 0.750001 0.488050 Se\n0.618556 0.750001 0.677496 O\n0.381444 0.250000 0.322505 O\n0.221572 0.016827 0.707784 O\n0.778427 0.516828 0.292218 O\n0.898346 0.250000 0.805195 O\n0.221572 0.483173 0.707784 O\n0.101653 0.750001 0.194807 O\n0.072806 0.250000 0.274775 O\n0.778427 0.983174 0.292218 O\n0.927193 0.750001 0.725227 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Tl",
"Cu",
"H",
"Se",
"O"
],
"chemical_system": "Cu-H-O-Se-Tl",
"density": 5.710705923984115,
"density_atomic": 0.07233471390634891,
"volume": 248.84317678099114,
"volume_molar": 8.325381320781625,
"formula_full": "Tl2 Cu2 H2 Se2 O10",
"formula_reduced": "TlCuHSeO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 1.877129324074074,
"spacegroup": 11
},
{
"id": "jvasp-48716",
"created_at": "2022-09-04T14:35:53.042754Z",
"updated_at": "2022-09-04T14:35:53.042774Z",
"structure_string": "Mn2 P2 H4 C2 O12\n1.0\n5.990732 0.000000 -0.010361\n-2.995366 7.488367 0.005180\n-2.069203 0.000000 5.146931\nMn P H C O\n2 2 4 2 12\ndirect\n0.194318 0.388638 0.500000 Mn\n0.805681 0.611363 0.500000 Mn\n0.330296 0.660591 0.000000 P\n0.669704 0.339409 0.000000 P\n0.179182 0.811351 0.180229 H\n0.632167 0.811351 0.819771 H\n0.367832 0.188650 0.180229 H\n0.820818 0.188650 0.819771 H\n0.102520 -0.000000 0.447799 C\n0.897480 -0.000000 0.552201 C\n0.816585 0.216260 -0.009773 O\n0.399674 0.216260 0.009773 O\n0.611226 0.448580 0.749840 O\n0.745973 0.849155 0.590062 O\n0.254027 0.150845 0.409937 O\n0.103181 0.849155 0.409937 O\n0.600326 0.783741 -0.009773 O\n0.183414 0.783741 0.009773 O\n0.162648 0.551420 0.749840 O\n0.837352 0.448580 0.250160 O\n0.388773 0.551420 0.250160 O\n0.896818 0.150845 0.590062 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
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"P",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mn-O-P",
"density": 2.820183431781415,
"density_atomic": 0.09534751866795538,
"volume": 230.7348980586929,
"volume_molar": 6.315991065244089,
"formula_full": "Mn2 P2 H4 C2 O12",
"formula_reduced": "MnPH2CO6",
"formula_anonymous": "ABCD2E6",
"energy_above_hull": 3.472329431034483,
"spacegroup": 12
},
{
"id": "jvasp-63554",
"created_at": "2022-09-04T14:35:50.690076Z",
"updated_at": "2022-09-04T14:35:50.690102Z",
"structure_string": "Ca4 Si4 B4 H4 O20\n1.0\n0.000000 4.842629 0.003699\n7.642611 0.000000 0.000000\n0.000000 -0.030760 -9.706472\nCa Si B H O\n4 4 4 4 20\ndirect\n0.991970 0.393721 0.836444 Ca\n0.008030 0.893721 0.663555 Ca\n0.008030 0.606279 0.163555 Ca\n0.991970 0.106279 0.336444 Ca\n0.529269 0.732425 0.915931 Si\n0.470731 0.232425 0.584068 Si\n0.470731 0.267575 0.084069 Si\n0.529269 0.767575 0.415931 Si\n0.428425 0.911363 0.159020 B\n0.571575 0.411363 0.340980 B\n0.571575 0.088637 0.840979 B\n0.428425 0.588637 0.659020 B\n0.809999 0.535134 0.577354 H\n0.190001 0.035134 0.922646 H\n0.809999 0.964866 0.077354 H\n0.190001 0.464866 0.422646 H\n0.678288 0.335251 0.211212 O\n0.261007 0.413739 0.336696 O\n0.738994 0.913739 0.163304 O\n0.687385 0.588984 0.354286 O\n0.312615 0.088984 0.145714 O\n0.312615 0.411016 0.645714 O\n0.687385 0.911015 0.854286 O\n0.321712 0.835251 0.288788 O\n0.678288 0.164749 0.711212 O\n0.241711 0.095460 0.535986 O\n0.325914 0.697578 0.542353 O\n0.674086 0.197578 0.957647 O\n0.674086 0.302422 0.457647 O\n0.325914 0.802422 0.042353 O\n0.758289 0.904540 0.464013 O\n0.241711 0.404540 0.035986 O\n0.261007 0.086261 0.836696 O\n0.758289 0.595460 0.964013 O\n0.321712 0.664749 0.788788 O\n0.738994 0.586261 0.663304 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
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"Si",
"B",
"H",
"O"
],
"chemical_system": "B-Ca-H-O-Si",
"density": 2.95794403426852,
"density_atomic": 0.1002118760176359,
"volume": 359.2388590117253,
"volume_molar": 6.009408265084457,
"formula_full": "Ca4 Si4 B4 H4 O20",
"formula_reduced": "CaSiBHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 14
},
{
"id": "jvasp-63672",
"created_at": "2022-09-04T14:36:00.205730Z",
"updated_at": "2022-09-04T14:36:00.205758Z",
"structure_string": "Li8 Be6 As6 Cl2 O24\n1.0\n8.280110 0.000000 -0.000000\n0.000000 8.280110 0.000000\n0.000000 0.000000 8.280110\nLi Be As Cl O\n8 6 6 2 24\ndirect\n0.169530 0.169530 0.169530 Li\n0.830470 0.830470 0.169530 Li\n0.830470 0.169530 0.830470 Li\n0.169530 0.830470 0.830470 Li\n0.669530 0.669530 0.669530 Li\n0.330470 0.330470 0.669530 Li\n0.669530 0.330470 0.330470 Li\n0.330470 0.669530 0.330470 Li\n0.000000 0.500000 0.750000 Be\n0.000000 0.500000 0.250000 Be\n0.500000 0.750000 0.000000 Be\n0.250000 0.000000 0.500000 Be\n0.750000 0.000000 0.500000 Be\n0.500000 0.250000 0.000000 Be\n0.500000 0.000000 0.250000 As\n0.500000 0.000000 0.750000 As\n0.000000 0.750000 0.500000 As\n0.000000 0.250000 0.500000 As\n0.750000 0.500000 0.000000 As\n0.250000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.641448 0.097586 0.365924 O\n0.641448 0.902414 0.634076 O\n0.634076 0.358552 0.097586 O\n0.365924 0.358552 0.902414 O\n0.365924 0.641448 0.097586 O\n0.634076 0.641448 0.902414 O\n0.097586 0.634076 0.358552 O\n0.902414 0.365924 0.358552 O\n0.097586 0.365924 0.641448 O\n0.902414 0.634076 0.641448 O\n0.597586 0.858552 0.134076 O\n0.134076 0.402414 0.141448 O\n0.597586 0.141448 0.865924 O\n0.402414 0.141448 0.134076 O\n0.858552 0.134076 0.597586 O\n0.858552 0.865924 0.402414 O\n0.141448 0.865924 0.597586 O\n0.141448 0.134076 0.402414 O\n0.134076 0.597586 0.858552 O\n0.865924 0.402414 0.858552 O\n0.865924 0.597586 0.141448 O\n0.358552 0.902414 0.365924 O\n0.402414 0.858552 0.865924 O\n0.358552 0.097586 0.634076 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Li",
"Be",
"As",
"Cl",
"O"
],
"chemical_system": "As-Be-Cl-Li-O",
"density": 2.966117019856718,
"density_atomic": 0.08103068543561757,
"volume": 567.6861765725654,
"volume_molar": 7.431926223535224,
"formula_full": "Li8 Be6 As6 Cl2 O24",
"formula_reduced": "Li4Be3As3ClO12",
"formula_anonymous": "AB3C3D4E12",
"energy_above_hull": 2.359265635543478,
"spacegroup": 218
},
{
"id": "jvasp-50870",
"created_at": "2022-09-04T14:35:54.805844Z",
"updated_at": "2022-09-04T14:35:54.805863Z",
"structure_string": "Cd1 Cu1 H8 Cl4 O4\n1.0\n3.997310 0.003544 -0.055713\n1.892523 6.717739 -0.186450\n1.076549 -0.101462 8.432669\nCd Cu H Cl O\n1 1 8 4 4\ndirect\n0.000000 0.000000 0.500000 Cd\n0.500000 -0.000000 0.000000 Cu\n0.883128 0.659603 0.879922 H\n0.663954 0.639357 0.047912 H\n0.580989 0.407162 0.207733 H\n0.722551 0.559983 0.305317 H\n0.336045 0.360642 0.952089 H\n0.277448 0.440017 0.694684 H\n0.116871 0.340397 0.120078 H\n0.419011 0.592838 0.792268 H\n0.075204 0.934200 0.189231 Cl\n0.369982 0.262324 0.475272 Cl\n0.630017 0.737676 0.524729 Cl\n0.924795 0.065799 0.810770 Cl\n0.743371 0.491649 0.200363 O\n0.350136 0.285080 0.053674 O\n0.256628 0.508351 0.799638 O\n0.649863 0.714920 0.946327 O\n",
"nsites": 18,
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"elements": [
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"H",
"Cl",
"O"
],
"chemical_system": "Cd-Cl-Cu-H-O",
"density": 2.855159732829075,
"density_atomic": 0.079392307748772,
"volume": 226.72221667820727,
"volume_molar": 7.58529501252991,
"formula_full": "Cd1 Cu1 H8 Cl4 O4",
"formula_reduced": "CdCuH8(ClO)4",
"formula_anonymous": "ABC4D4E8",
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"spacegroup": 2
},
{
"id": "jvasp-42756",
"created_at": "2022-09-04T14:35:51.867220Z",
"updated_at": "2022-09-04T14:35:51.867236Z",
"structure_string": "Li4 Ti3 Fe3 Ni2 O16\n1.0\n5.720309 -0.025324 -0.055332\n2.833907 4.969024 -0.054619\n-0.014987 -0.011580 9.482227\nLi Ti Fe Ni O\n4 3 3 2 16\ndirect\n0.325269 0.325232 0.106699 Li\n0.013792 0.013953 0.005002 Li\n0.013180 0.013278 0.501491 Li\n0.659873 0.659792 0.602082 Li\n0.164598 0.661224 0.785234 Ti\n0.661123 0.164242 0.785251 Ti\n0.833374 0.833352 0.286411 Ti\n0.343830 0.824601 0.287029 Fe\n0.824595 0.343826 0.287023 Fe\n0.170703 0.170971 0.788059 Fe\n0.332838 0.332886 0.508971 Ni\n0.666533 0.666498 0.015300 Ni\n0.839985 0.840009 0.900350 O\n0.328165 0.843994 0.895820 O\n0.664891 0.664927 0.396878 O\n0.956828 0.511137 0.163362 O\n0.511196 0.956786 0.163366 O\n0.163298 0.163331 0.388051 O\n0.471938 0.030576 0.663545 O\n0.478525 0.478504 0.661792 O\n0.678351 0.167410 0.397862 O\n0.005649 0.005590 0.189069 O\n0.001614 0.001715 0.684984 O\n0.334704 0.334853 0.900870 O\n0.513047 0.512994 0.170424 O\n0.167371 0.678392 0.397869 O\n0.030594 0.471977 0.663567 O\n0.843847 0.328247 0.895805 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.377353661470241,
"density_atomic": 0.10362666636163277,
"volume": 270.20072133061353,
"volume_molar": 5.811381347523176,
"formula_full": "Li4 Ti3 Fe3 Ni2 O16",
"formula_reduced": "Li4Ti3Fe3(NiO8)2",
"formula_anonymous": "A2B3C3D4E16",
"energy_above_hull": 2.9137140107142856,
"spacegroup": 8
},
{
"id": "jvasp-97930",
"created_at": "2022-09-04T14:35:57.310612Z",
"updated_at": "2022-09-04T14:35:57.310624Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.461348 -0.000000 -2.041681\n0.470472 3.101670 7.913087\n0.470472 -3.101670 7.913087\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.823797 0.501259 0.578177 Ca\n0.676203 0.921824 -0.001259 Ca\n0.176203 0.498741 0.421824 Ca\n0.323797 0.078177 0.001259 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.442553 0.398344 0.241310 H\n0.057447 0.258690 0.101656 H\n0.557447 0.601656 0.758691 H\n0.942553 0.741310 0.898345 H\n0.115055 0.196634 0.353064 H\n0.615055 0.853064 0.696634 H\n0.884945 0.803366 0.646937 H\n0.882931 0.432801 0.292789 H\n0.617069 0.207211 0.067200 H\n0.384945 0.146936 0.303366 H\n0.382930 0.792789 -0.067199 H\n0.117069 0.567200 0.707211 H\n0.992458 0.238597 0.141203 H\n0.492458 0.641203 0.738597 H\n0.007541 0.761404 0.858798 H\n0.507542 0.358798 0.261403 H\n0.817183 0.979442 0.399691 H\n0.682817 0.100309 0.520558 H\n0.182816 0.020558 0.600309 H\n0.317183 -0.100309 0.479442 H\n0.750000 0.321716 0.178284 Cl\n0.250000 0.678284 0.821717 Cl\n0.389886 0.688768 0.230543 O\n0.850022 0.821582 0.522985 O\n0.889886 0.730543 0.188768 O\n0.610113 0.311232 0.769458 O\n0.110113 0.269458 0.811232 O\n0.649977 0.977015 0.678419 O\n0.937991 0.486877 0.350817 O\n0.858523 0.133281 0.895291 O\n0.062008 0.513123 0.649184 O\n0.437991 0.850816 -0.013123 O\n0.141477 0.866719 0.104709 O\n0.358523 0.395291 0.633281 O\n0.641477 0.604709 0.366719 O\n0.149977 0.178419 0.477015 O\n0.562009 0.149184 0.013123 O\n0.350023 0.022985 0.321581 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
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],
"chemical_system": "Al-Ca-Cl-H-O",
"density": 1.7943124799795822,
"density_atomic": 0.08469995680578979,
"volume": 519.4807843986092,
"volume_molar": 7.109969104008265,
"formula_full": "Ca4 Al2 H20 Cl2 O16",
"formula_reduced": "Ca2AlH10ClO8",
"formula_anonymous": "ABC2D8E10",
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"spacegroup": 15
},
{
"id": "jvasp-86765",
"created_at": "2022-09-04T14:35:57.294541Z",
"updated_at": "2022-09-04T14:35:57.294551Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.188417 0.092622 -3.181383\n-1.783586 5.720126 -3.294822\n0.078233 -0.046180 6.968815\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.211045 0.743690 0.488297 K\n0.788954 0.256310 0.511703 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.719742 0.721715 0.067344 C\n0.280257 0.278285 0.932656 C\n0.409340 0.324002 0.646484 C\n0.719408 0.345219 0.066070 C\n0.590660 0.675998 0.353516 C\n0.280591 0.654781 0.933930 C\n0.645964 0.784719 0.571916 N\n0.129304 0.143951 0.878059 N\n0.129817 0.734762 0.880059 N\n0.870181 0.265238 0.119940 N\n0.870696 0.856049 0.121940 N\n0.354035 0.215282 0.428084 N\n",
"nsites": 16,
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"elements": [
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"Fe",
"Cu",
"C",
"N"
],
"chemical_system": "C-Cu-Fe-K-N",
"density": 2.3679064966037213,
"density_atomic": 0.0645074979767435,
"volume": 248.03318221656005,
"volume_molar": 9.335567102867834,
"formula_full": "K2 Fe1 Cu1 C6 N6",
"formula_reduced": "K2FeCu(CN)6",
"formula_anonymous": "ABC2D6E6",
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"spacegroup": 12
}
]
}