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=-density&page=10275",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10273",
"results": [
{
"id": "mp-753370",
"created_at": "2022-09-04T14:43:57.747568Z",
"structure_string": "Li3 Mn1 Si2 O7\n1.0\n4.665344 0.000000 0.000000\n-2.315661 4.826697 0.000000\n-0.100486 -1.265465 6.639025\nLi Mn Si O\n3 1 2 7\ndirect\n0.713883 0.422572 0.150919 Li\n0.837437 0.704485 0.551692 Li\n0.284351 0.569679 0.832160 Li\n0.000615 0.007086 0.011777 Mn\n0.584593 0.155144 0.712453 Si\n0.438362 0.841780 0.289328 Si\n0.750106 0.087814 0.208150 O\n0.882835 0.440639 0.689639 O\n0.371773 0.231333 0.886716 O\n0.688013 0.919573 0.784968 O\n0.513826 0.587727 0.324224 O\n0.340159 0.982128 0.502663 O\n0.134973 0.749934 0.117251 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Si",
"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 2.7093958665176916,
"density_atomic": 0.08695715847807939,
"volume": 149.49890529457798,
"volume_molar": 6.925411162691214,
"formula_full": "Li3 Mn1 Si2 O7",
"formula_reduced": "Li3MnSi2O7",
"formula_anonymous": "AB2C3D7",
"energy": -95.04505422,
"energy_per_atom": -7.311158016923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.56805422,
"band_gap": 0.7233999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0098167,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.254000Z",
"spacegroup": 1
},
{
"id": "mp-1073367",
"created_at": "2022-09-04T14:41:13.367940Z",
"structure_string": "Mg4 Si8\n1.0\n2.780378 0.000000 0.000000\n0.000000 7.734189 0.000000\n0.000000 0.000000 9.174703\nMg Si\n4 8\ndirect\n0.000000 0.078757 0.000000 Mg\n0.000000 0.792532 0.500000 Mg\n0.000000 0.564830 0.235275 Mg\n0.000000 0.564830 0.764725 Mg\n0.500000 0.744763 0.000000 Si\n0.500000 0.451632 0.500000 Si\n0.500000 0.238793 0.250014 Si\n0.500000 0.238793 0.749986 Si\n0.500000 0.902910 0.239448 Si\n0.500000 0.902910 0.760552 Si\n0.500000 0.405245 0.000000 Si\n0.500000 0.111658 0.500000 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.7093482560705904,
"density_atomic": 0.060823387984825686,
"volume": 197.2925283773041,
"volume_molar": 9.901028139870164,
"formula_full": "Mg4 Si8",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -46.92230604,
"energy_per_atom": -3.91019217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.49030604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0098213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.508000Z",
"spacegroup": 25
},
{
"id": "mp-758357",
"created_at": "2022-09-04T14:39:09.530484Z",
"structure_string": "Li6 Ti6 P8 O32\n1.0\n3.227994 9.648961 0.000000\n-3.227994 9.648961 0.000000\n0.000000 0.246874 10.710732\nLi Ti P O\n6 6 8 32\ndirect\n0.791730 0.070591 0.471135 Li\n0.070591 0.791730 0.971135 Li\n0.929409 0.208270 0.028865 Li\n0.208270 0.929409 0.528865 Li\n0.409372 0.590628 0.250000 Li\n0.590628 0.409372 0.750000 Li\n0.365837 0.324991 0.248481 Ti\n0.324991 0.365837 0.748481 Ti\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.675009 0.634163 0.251519 Ti\n0.634163 0.675009 0.751519 Ti\n0.255979 0.583616 0.491723 P\n0.583616 0.255979 0.991723 P\n0.819098 0.783290 0.243585 P\n0.783290 0.819098 0.743585 P\n0.216710 0.180902 0.256415 P\n0.180902 0.216710 0.756415 P\n0.416384 0.744021 0.008277 P\n0.744021 0.416384 0.508277 P\n0.184422 0.780455 0.461573 O\n0.780455 0.184422 0.961573 O\n0.470462 0.375573 0.120079 O\n0.421295 0.407071 0.386662 O\n0.375573 0.470462 0.620079 O\n0.407071 0.421295 0.886662 O\n0.051573 0.655856 0.492610 O\n0.053717 0.637092 0.211900 O\n0.655856 0.051573 0.992610 O\n0.679308 0.013246 0.277473 O\n0.637092 0.053717 0.711900 O\n0.013246 0.679308 0.777473 O\n0.228721 0.277247 0.362492 O\n0.308738 0.199824 0.146650 O\n0.277247 0.228721 0.862492 O\n0.199824 0.308738 0.646650 O\n0.800176 0.691262 0.353350 O\n0.722753 0.771279 0.137508 O\n0.691262 0.800176 0.853350 O\n0.771279 0.722753 0.637508 O\n0.986754 0.320692 0.222527 O\n0.362908 0.946283 0.288100 O\n0.320692 0.986754 0.722527 O\n0.344144 0.948427 0.007390 O\n0.946283 0.362908 0.788100 O\n0.948427 0.344144 0.507390 O\n0.592929 0.578705 0.113338 O\n0.624427 0.529538 0.379921 O\n0.578705 0.592929 0.613338 O\n0.529538 0.624427 0.879921 O\n0.219545 0.815578 0.038427 O\n0.815578 0.219545 0.538427 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 2.7093340038135847,
"density_atomic": 0.07793650484345704,
"volume": 667.2098024468379,
"volume_molar": 7.7269833592050965,
"formula_full": "Li6 Ti6 P8 O32",
"formula_reduced": "Li3Ti3(PO4)4",
"formula_anonymous": "A3B3C4D16",
"energy": -408.98382508,
"energy_per_atom": -7.865073559230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.99982508,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0015465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.098000Z",
"spacegroup": 15
},
{
"id": "mp-768707",
"created_at": "2022-09-04T14:44:13.689445Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.499020 0.000000 0.000000\n0.000000 9.373698 0.000000\n0.000000 4.713680 9.042913\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.255809 0.098805 0.315456 Li\n0.244191 0.098805 0.815456 Li\n0.036754 0.279218 0.483877 Li\n0.463246 0.279218 0.983877 Li\n0.963246 0.720782 0.516123 Li\n0.536754 0.720782 0.016123 Li\n0.744191 0.901195 0.684544 Li\n0.755809 0.901195 0.184544 Li\n0.745624 0.329276 0.685693 Fe\n0.754376 0.329276 0.185693 Fe\n0.254376 0.670724 0.314307 Fe\n0.245624 0.670724 0.814307 Fe\n0.247537 0.418505 0.677763 P\n0.252463 0.418505 0.177763 P\n0.752463 0.581495 0.322237 P\n0.747537 0.581495 0.822237 P\n0.763643 0.042310 0.382288 C\n0.736357 0.042310 0.882288 C\n0.236357 0.957690 0.617712 C\n0.263643 0.957690 0.117712 C\n0.746778 0.074929 0.741806 O\n0.753222 0.074929 0.241806 O\n0.213792 0.101054 0.511084 O\n0.764097 0.169224 0.404817 O\n0.286208 0.101054 0.011084 O\n0.735903 0.169224 0.904817 O\n0.067384 0.299041 0.699146 O\n0.440604 0.321303 0.680536 O\n0.059396 0.321303 0.180536 O\n0.432616 0.299041 0.199146 O\n0.784842 0.422144 0.468878 O\n0.233339 0.462966 0.306977 O\n0.715158 0.422144 0.968878 O\n0.266661 0.462966 0.806977 O\n0.766661 0.537034 0.693023 O\n0.215158 0.577856 0.531122 O\n0.733339 0.537034 0.193023 O\n0.284842 0.577856 0.031122 O\n0.559396 0.678697 0.319464 O\n0.932616 0.700959 0.300854 O\n0.940604 0.678697 0.819464 O\n0.567384 0.700959 0.800854 O\n0.235903 0.830776 0.595183 O\n0.786208 0.898946 0.488916 O\n0.264097 0.830776 0.095183 O\n0.713792 0.898946 0.988916 O\n0.253222 0.925071 0.258194 O\n0.246778 0.925071 0.758194 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7093119549058793,
"density_atomic": 0.08713127194348914,
"volume": 550.8929105399887,
"volume_molar": 6.911572189495624,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.68301919,
"energy_per_atom": -7.410062899791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.42301919,
"band_gap": 2.449,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0063035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.327000Z",
"spacegroup": 14
},
{
"id": "mp-1211809",
"created_at": "2022-09-04T14:47:18.246498Z",
"structure_string": "K4 Na8 Fe4 O10\n1.0\n6.486472 0.000002 0.000002\n0.000002 6.486473 -0.000001\n0.000003 -0.000001 10.542034\nK Na Fe O\n4 8 4 10\ndirect\n0.311257 0.688743 0.999999 K\n0.688748 0.311250 0.000000 K\n0.811249 0.811252 0.500001 K\n0.188745 0.188747 0.500000 K\n0.000004 0.999996 0.223925 Na\n0.000004 0.999995 0.776076 Na\n0.499998 0.499996 0.723925 Na\n0.499997 0.499996 0.276075 Na\n0.000003 0.499999 0.250000 Na\n0.000003 0.499998 0.750000 Na\n0.499997 0.999999 0.250000 Na\n0.499997 0.999998 0.750000 Na\n0.792245 0.792232 0.999998 Fe\n0.707751 0.292242 0.500000 Fe\n0.207789 0.207796 0.000000 Fe\n0.292208 0.707793 0.499999 Fe\n0.000000 0.000000 0.000000 O\n0.499998 0.499997 0.500000 O\n0.291054 0.291050 0.162605 O\n0.708945 0.708942 0.837393 O\n0.708945 0.708943 0.162608 O\n0.208948 0.791050 0.662604 O\n0.208949 0.791051 0.337396 O\n0.291054 0.291049 0.837395 O\n0.791055 0.208943 0.337393 O\n0.791055 0.208943 0.662607 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-K-Na-O",
"density": 2.7093013043753404,
"density_atomic": 0.058618104799604956,
"volume": 443.54896987688386,
"volume_molar": 10.273516655967672,
"formula_full": "K4 Na8 Fe4 O10",
"formula_reduced": "K2Na4Fe2O5",
"formula_anonymous": "A2B2C4D5",
"energy": -138.08813225,
"energy_per_atom": -5.311082009615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.19413224999998,
"band_gap": 0.4821999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.639000Z",
"spacegroup": 136
},
{
"id": "mp-756728",
"created_at": "2022-09-04T14:47:25.148711Z",
"structure_string": "Li6 V1 Cr1 P2 C2 O14\n1.0\n6.531578 0.000000 0.000000\n0.000000 4.996754 0.000000\n0.000000 0.691227 8.536317\nLi V Cr P C O\n6 1 1 2 2 14\ndirect\n0.500000 0.760801 0.090899 Li\n0.274424 0.247265 0.275155 Li\n0.725576 0.247265 0.275155 Li\n0.779408 0.753079 0.724875 Li\n0.220592 0.753079 0.724875 Li\n0.000000 0.240983 0.905418 Li\n0.500000 0.207169 0.670324 V\n0.000000 0.784160 0.335907 Cr\n0.500000 0.717128 0.412835 P\n0.000000 0.281092 0.590521 P\n0.000000 0.705965 0.031225 C\n0.500000 0.298896 0.964689 C\n0.000000 0.952866 0.064610 O\n0.500000 0.354029 0.110896 O\n0.000000 0.515653 0.145640 O\n0.313540 0.824302 0.311308 O\n0.686460 0.824302 0.311308 O\n0.000000 0.188631 0.421542 O\n0.500000 0.404244 0.429003 O\n0.000000 0.594059 0.579150 O\n0.500000 0.818376 0.578017 O\n0.183908 0.169708 0.690398 O\n0.816092 0.169708 0.690398 O\n0.500000 0.492319 0.853425 O\n0.000000 0.640990 0.887295 O\n0.500000 0.053928 0.925132 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P-V",
"density": 2.7092465224251865,
"density_atomic": 0.09332472678665722,
"volume": 278.59711884757706,
"volume_molar": 6.4528887116559925,
"formula_full": "Li6 V1 Cr1 P2 C2 O14",
"formula_reduced": "Li6VCrP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -191.25703699,
"energy_per_atom": -7.356039884230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.94003699,
"band_gap": 1.9883,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.998758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.589000Z",
"spacegroup": 6
},
{
"id": "mp-1063118",
"created_at": "2022-09-04T14:46:51.899500Z",
"structure_string": "Si2 O1\n1.0\n1.546764 3.516228 0.000000\n-1.546764 3.516228 0.000000\n0.000000 1.823669 4.066673\nSi O\n2 1\ndirect\n0.652357 0.652357 0.937749 Si\n0.288871 0.288871 0.206241 Si\n0.725472 0.725472 0.516010 O\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.7091801090697425,
"density_atomic": 0.06781892839716121,
"volume": 44.23543796551016,
"volume_molar": 8.879734466951673,
"formula_full": "Si2 O1",
"formula_reduced": "Si2O",
"formula_anonymous": "AB2",
"energy": -18.31245285,
"energy_per_atom": -6.10415095,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.62545285,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.951000Z",
"spacegroup": 8
},
{
"id": "mp-95",
"created_at": "2022-09-04T14:39:34.815180Z",
"structure_string": "Sr1\n1.0\n-2.376775 2.376775 2.376775\n2.376775 -2.376775 2.376775\n2.376775 2.376775 -2.376775\nSr\n1\ndirect\n0.000000 0.000000 0.000000 Sr\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Sr"
],
"chemical_system": "Sr",
"density": 2.709119378588865,
"density_atomic": 0.01861983364430939,
"volume": 53.70617262768193,
"volume_molar": 32.34261312447596,
"formula_full": "Sr1",
"formula_reduced": "Sr",
"formula_anonymous": "A",
"energy": -1.67643704,
"energy_per_atom": -1.67643704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1.67643704,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001281,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.579000Z",
"spacegroup": 229
},
{
"id": "mp-699232",
"created_at": "2022-09-04T14:39:36.043013Z",
"structure_string": "Mg14 P4 H16 O32\n1.0\n11.746830 0.000000 0.000000\n0.000000 5.318957 0.000000\n0.000000 4.198913 9.734497\nMg P H O\n14 4 16 32\ndirect\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.674885 0.950031 0.289110 Mg\n0.825115 0.950031 0.789110 Mg\n0.325115 0.049969 0.710890 Mg\n0.174885 0.049969 0.210890 Mg\n0.929541 0.747194 0.503906 Mg\n0.570459 0.747194 0.003906 Mg\n0.070459 0.252806 0.496094 Mg\n0.429541 0.252806 0.996094 Mg\n0.710186 0.252489 0.005597 Mg\n0.789814 0.252489 0.505597 Mg\n0.289814 0.747511 0.994403 Mg\n0.210186 0.747511 0.494403 Mg\n0.080530 0.682717 0.788047 P\n0.419470 0.682717 0.288047 P\n0.919470 0.317283 0.211953 P\n0.580530 0.317283 0.711953 P\n0.523698 0.300574 0.195819 H\n0.976302 0.300574 0.695819 H\n0.476302 0.699426 0.804181 H\n0.023698 0.699426 0.304181 H\n0.372154 0.657323 0.649382 H\n0.127846 0.657323 0.149382 H\n0.627846 0.342677 0.350618 H\n0.872154 0.342677 0.850618 H\n0.836373 0.674442 0.307639 H\n0.663627 0.674442 0.807639 H\n0.163627 0.325558 0.692361 H\n0.336373 0.325558 0.192361 H\n0.752615 0.743042 0.123976 H\n0.747385 0.743042 0.623976 H\n0.247385 0.256958 0.876024 H\n0.252615 0.256958 0.376024 H\n0.796338 0.665472 0.390923 O\n0.703662 0.665472 0.890923 O\n0.203662 0.334528 0.609077 O\n0.296338 0.334528 0.109077 O\n0.070237 0.814152 0.625022 O\n0.429763 0.814152 0.125022 O\n0.929763 0.185848 0.374978 O\n0.570237 0.185848 0.874978 O\n0.347056 0.839184 0.587515 O\n0.152944 0.839184 0.087515 O\n0.652944 0.160816 0.412485 O\n0.847056 0.160816 0.912485 O\n0.199175 0.756570 0.826002 O\n0.300825 0.756570 0.326002 O\n0.800825 0.243430 0.173998 O\n0.699175 0.243430 0.673998 O\n0.562492 0.317585 0.110766 O\n0.937508 0.317585 0.610766 O\n0.437508 0.682415 0.889234 O\n0.062492 0.682415 0.389234 O\n0.681936 0.840426 0.123746 O\n0.818064 0.840426 0.623746 O\n0.318064 0.159574 0.876254 O\n0.181936 0.159574 0.376254 O\n0.986612 0.799081 0.853268 O\n0.513388 0.799081 0.353268 O\n0.013388 0.200919 0.146732 O\n0.486612 0.200919 0.646732 O\n0.069319 0.367086 0.834755 O\n0.430681 0.367086 0.334755 O\n0.930681 0.632914 0.165245 O\n0.569319 0.632914 0.665245 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.709065739875223,
"density_atomic": 0.10851337142158847,
"volume": 608.2199745096987,
"volume_molar": 5.549676211425783,
"formula_full": "Mg14 P4 H16 O32",
"formula_reduced": "Mg7P2(HO2)8",
"formula_anonymous": "A2B7C8D16",
"energy": -417.23544927,
"energy_per_atom": -6.321749231363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -395.25144927,
"band_gap": 4.921099999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017866,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.442000Z",
"spacegroup": 14
},
{
"id": "mp-1228862",
"created_at": "2022-09-04T14:46:25.820091Z",
"structure_string": "As1 H4 N1 F6\n1.0\n-4.054936 2.168643 2.629860\n0.096126 -4.171413 2.604472\n3.852129 1.951790 2.497926\nAs H N F\n1 4 1 6\ndirect\n0.000000 0.000000 0.000000 As\n0.326335 0.385756 0.518709 H\n0.394794 0.616880 0.350985 H\n0.673665 0.614244 0.481291 H\n0.605206 0.383120 0.649015 H\n0.500000 0.500000 0.500000 N\n0.723003 0.146112 0.826669 F\n0.002057 0.791799 0.698870 F\n0.792760 0.740414 0.105562 F\n0.276997 0.853888 0.173331 F\n0.997943 0.208201 0.301130 F\n0.207240 0.259586 0.894438 F\n",
"nsites": 12,
"nelements": 4,
"elements": [
"As",
"H",
"N",
"F"
],
"chemical_system": "As-F-H-N",
"density": 2.709022145471686,
"density_atomic": 0.09459719687931313,
"volume": 126.85365313001367,
"volume_molar": 6.36608795890964,
"formula_full": "As1 H4 N1 F6",
"formula_reduced": "AsH4NF6",
"formula_anonymous": "ABC4D6",
"energy": -55.78970435,
"energy_per_atom": -4.649142029166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.65670435,
"band_gap": 2.8242000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.300000Z",
"spacegroup": 2
},
{
"id": "mp-961685",
"created_at": "2022-09-04T14:44:20.319781Z",
"structure_string": "Na1 Ca1 As1\n1.0\n0.000000 3.484055 3.484055\n3.484055 0.000000 3.484055\n3.484055 3.484055 0.000000\nNa Ca As\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 As\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Na",
"Ca",
"As"
],
"chemical_system": "As-Ca-Na",
"density": 2.709004488648613,
"density_atomic": 0.03546796345444867,
"volume": 84.58337349571494,
"volume_molar": 16.979099371561624,
"formula_full": "Na1 Ca1 As1",
"formula_reduced": "NaCaAs",
"formula_anonymous": "ABC",
"energy": -10.55803732,
"energy_per_atom": -3.5193457733333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.55803732,
"band_gap": 1.5819,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005303,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.003000Z",
"spacegroup": 216
},
{
"id": "mp-1264155",
"created_at": "2022-09-04T14:39:45.371328Z",
"structure_string": "Ca12 Al12 Si6 H4 O48\n1.0\n7.373267 0.008429 -2.647788\n-3.639514 6.290459 -2.536542\n-0.242476 -0.010475 23.142975\nCa Al Si H O\n12 12 6 4 48\ndirect\n0.002635 0.014348 0.903183 Ca\n0.013974 0.733074 0.672115 Ca\n0.284154 0.281880 0.767424 Ca\n0.021275 0.708256 0.334121 Ca\n0.013500 0.992545 0.235082 Ca\n0.018337 0.997863 0.558760 Ca\n0.296004 0.289951 0.429030 Ca\n0.704106 0.982497 0.686529 Ca\n0.297517 0.304277 0.098189 Ca\n0.682443 0.987436 0.331613 Ca\n0.715749 0.005729 0.998245 Ca\n0.990320 0.705857 0.997803 Ca\n0.241857 0.502490 0.918960 Al\n0.490152 0.247778 0.913707 Al\n0.489117 0.738370 0.754242 Al\n0.250433 0.757040 0.500841 Al\n0.743356 0.250638 0.833803 Al\n0.742163 0.496566 0.749826 Al\n0.496590 0.737087 0.417480 Al\n0.250479 0.757688 0.165958 Al\n0.744019 0.491651 0.415258 Al\n0.753055 0.237083 0.498510 Al\n0.752078 0.241605 0.164578 Al\n0.747927 0.497883 0.080724 Al\n0.238588 0.745722 0.833140 Si\n0.253187 0.501215 0.583368 Si\n0.512017 0.262732 0.584042 Si\n0.257876 0.500888 0.249187 Si\n0.502885 0.749893 0.084068 Si\n0.512929 0.263048 0.250175 Si\n0.658178 0.647880 0.878572 H\n0.374676 0.051629 0.677446 H\n0.394062 0.048042 0.349751 H\n0.370167 0.040992 0.015431 H\n0.422280 0.983956 0.900437 O\n0.271150 0.569156 0.853831 O\n0.895749 0.074283 0.636400 O\n0.982292 0.993716 0.393993 O\n0.016644 0.421152 0.571787 O\n0.275891 0.283066 0.907564 O\n0.261019 0.703838 0.761358 O\n0.996239 0.713517 0.478422 O\n0.429925 0.024113 0.573341 O\n0.415986 0.693499 0.665338 O\n0.228419 0.007260 0.664087 O\n0.708788 0.992338 0.809179 O\n0.290693 0.574706 0.528149 O\n0.772005 0.777926 0.922392 O\n0.974066 0.175554 0.330703 O\n0.012865 0.016060 0.076056 O\n0.544049 0.274572 0.848324 O\n0.019325 0.420415 0.236763 O\n0.301438 0.298162 0.569935 O\n0.277512 0.713916 0.426465 O\n0.546670 0.542838 0.760417 O\n0.711720 0.269815 0.756252 O\n0.425708 0.700209 0.329821 O\n0.437683 0.022940 0.239032 O\n0.246983 0.001825 0.335003 O\n0.709897 0.448358 0.663640 O\n0.722581 0.986836 0.477984 O\n0.294461 0.577369 0.194110 O\n0.785545 0.852627 0.594073 O\n0.008440 0.230189 0.003280 O\n0.004853 0.000025 0.741537 O\n0.994029 0.446937 0.908312 O\n0.003320 0.715764 0.812218 O\n0.577111 0.290092 0.525850 O\n0.300677 0.724320 0.095444 O\n0.545977 0.536519 0.423182 O\n0.304965 0.298597 0.238846 O\n0.445049 0.728499 0.005791 O\n0.709068 0.264136 0.423164 O\n0.224008 0.003072 0.000532 O\n0.714223 0.439259 0.329875 O\n0.712233 0.985395 0.146717 O\n0.803235 0.812168 0.271250 O\n0.579595 0.293607 0.193005 O\n0.562003 0.570941 0.093469 O\n0.700787 0.268991 0.089717 O\n0.719527 0.434507 0.997210 O\n0.001372 0.719393 0.147273 O\n",
"nsites": 82,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.7089914981942456,
"density_atomic": 0.07665131712696788,
"volume": 1069.7793994090457,
"volume_molar": 7.85653917730431,
"formula_full": "Ca12 Al12 Si6 H4 O48",
"formula_reduced": "Ca6Al6Si3(HO12)2",
"formula_anonymous": "A2B3C6D6E24",
"energy": -604.64600683,
"energy_per_atom": -7.373731790609757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -571.67000683,
"band_gap": 0.0115999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9996738,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.109000Z",
"spacegroup": 1
}
]
}