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=-decomposes_to&page=11503",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=11501",
"results": [
{
"id": "mp-756337",
"created_at": "2022-09-04T14:46:12.031779Z",
"structure_string": "Li4 Co2 Cu2 P4 O16\n1.0\n-0.068447 -0.001374 4.751516\n10.029364 0.019511 -0.150174\n0.011898 6.101940 -0.001546\nLi Co Cu P O\n4 2 2 4 16\ndirect\n0.000272 0.998871 0.999110 Li\n0.001079 0.998628 0.500586 Li\n0.498681 0.502052 0.999717 Li\n0.498700 0.501258 0.500313 Li\n0.528565 0.781242 0.250345 Co\n0.479575 0.218425 0.750079 Co\n0.947133 0.284378 0.249884 Cu\n0.051538 0.715576 0.750284 Cu\n0.419222 0.096503 0.249122 P\n0.580947 0.900978 0.750284 P\n0.928191 0.407162 0.750634 P\n0.070907 0.595752 0.249787 P\n0.703659 0.046790 0.749616 O\n0.304462 0.949117 0.248992 O\n0.747259 0.105181 0.250231 O\n0.253022 0.894971 0.749477 O\n0.250780 0.404534 0.748806 O\n0.747168 0.599969 0.250219 O\n0.180232 0.449720 0.249744 O\n0.814662 0.552245 0.752958 O\n0.289270 0.163799 0.042733 O\n0.289056 0.163177 0.454716 O\n0.708706 0.832842 0.544749 O\n0.707882 0.833144 0.957162 O\n0.780449 0.337541 0.550116 O\n0.786366 0.333783 0.951359 O\n0.216052 0.666393 0.048478 O\n0.216164 0.665966 0.450500 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Co",
"Cu",
"P",
"O"
],
"chemical_system": "Co-Cu-Li-O-P",
"density": 3.727547781711603,
"density_atomic": 0.09631188160627245,
"volume": 290.7221781261146,
"volume_molar": 6.252749566890197,
"formula_full": "Li4 Co2 Cu2 P4 O16",
"formula_reduced": "Li2CoCu(PO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -194.62328875,
"energy_per_atom": -6.950831741071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.35528875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9985983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.490000Z",
"spacegroup": 11
},
{
"id": "mp-864760",
"created_at": "2022-09-04T14:46:12.492746Z",
"structure_string": "Ho1 Cd1 Pd2\n1.0\n0.000000 3.386749 3.386749\n3.386749 0.000000 3.386749\n3.386749 3.386749 0.000000\nHo Cd Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ho",
"Cd",
"Pd"
],
"chemical_system": "Cd-Ho-Pd",
"density": 10.476755893760524,
"density_atomic": 0.05148502902737207,
"volume": 77.6924880021607,
"volume_molar": 11.696877468590573,
"formula_full": "Ho1 Cd1 Pd2",
"formula_reduced": "HoCdPd2",
"formula_anonymous": "ABC2",
"energy": -18.84976899,
"energy_per_atom": -4.7124422475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.84976899,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.085000Z",
"spacegroup": 225
},
{
"id": "mp-1233047",
"created_at": "2022-09-04T14:46:12.031422Z",
"structure_string": "Y1 Th9 Mg1 O20\n1.0\n6.596329 0.010395 4.566579\n-0.824681 6.519872 18.950302\n0.024653 0.031086 10.608662\nY Th Mg O\n1 9 1 20\ndirect\n0.005887 0.013005 0.971607 Y\n0.012996 0.200852 0.974687 Th\n0.499176 0.998219 0.005923 Th\n0.026727 0.439163 0.935955 Th\n0.503069 0.202862 0.989088 Th\n0.000649 0.607185 0.988047 Th\n0.498244 0.404709 0.991085 Th\n0.016887 0.783964 0.026159 Th\n0.511798 0.607618 0.978847 Th\n0.509333 0.814616 0.970556 Th\n0.809180 0.139266 0.419608 Mg\n0.125980 0.146145 0.253735 O\n0.131094 0.364238 0.222711 O\n0.626483 0.159348 0.220284 O\n0.365799 0.055428 0.742648 O\n0.130627 0.551898 0.242620 O\n0.641817 0.354630 0.230380 O\n0.380534 0.255463 0.731745 O\n0.130218 0.761014 0.227006 O\n0.880196 0.062720 0.712283 O\n0.131587 0.952640 0.241256 O\n0.628924 0.552228 0.242696 O\n0.380018 0.462744 0.725373 O\n0.882828 0.254140 0.733500 O\n0.379221 0.651975 0.745411 O\n0.634389 0.745195 0.257200 O\n0.625258 0.955070 0.237320 O\n0.887207 0.438199 0.769866 O\n0.381102 0.847946 0.749751 O\n0.881306 0.664855 0.722581 O\n0.881466 0.852664 0.740074 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Y",
"Th",
"Mg",
"O"
],
"chemical_system": "Mg-O-Th-Y",
"density": 9.271576871467675,
"density_atomic": 0.06864360736110922,
"volume": 451.6079674676798,
"volume_molar": 8.773054027186673,
"formula_full": "Y1 Th9 Mg1 O20",
"formula_reduced": "YTh9MgO20",
"formula_anonymous": "ABC9D20",
"energy": -299.68036604,
"energy_per_atom": -9.667108581935485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.94036604,
"band_gap": 0.5267999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.608000Z",
"spacegroup": 1
},
{
"id": "mp-753080",
"created_at": "2022-09-04T14:46:12.034551Z",
"structure_string": "Li12 V4 O8 F8\n1.0\n4.255950 -2.080168 2.080005\n-4.255910 -8.316983 4.163601\n0.000053 -4.153294 -4.153119\nLi V O F\n12 4 8 8\ndirect\n0.749258 0.750268 0.125387 Li\n0.749260 0.750265 0.625388 Li\n0.248917 0.250217 0.875404 Li\n0.249610 0.250300 0.375363 Li\n0.999110 0.500245 0.500942 Li\n0.999072 0.500224 0.000337 Li\n0.499125 0.000251 0.250939 Li\n0.499075 0.000224 0.750340 Li\n0.249147 0.750335 0.375876 Li\n0.249166 0.750370 0.875286 Li\n0.749161 0.250335 0.125594 Li\n0.749163 0.250342 0.625580 Li\n0.498923 0.500322 0.250633 V\n0.998948 0.000317 0.000629 V\n0.498941 0.500305 0.750608 V\n0.998960 0.000310 0.500646 V\n0.615556 0.616981 0.942291 O\n0.615647 0.616944 0.442291 O\n0.115549 0.116984 0.692241 O\n0.115683 0.116938 0.192359 O\n0.882384 0.883776 0.808900 O\n0.882510 0.883730 0.308892 O\n0.382491 0.383733 0.558942 O\n0.382382 0.383768 0.058838 O\n0.126828 0.624350 0.688686 F\n0.127451 0.624136 0.188822 F\n0.626875 0.124347 0.438678 F\n0.627421 0.124122 0.938863 F\n0.370430 0.876537 0.062368 F\n0.371106 0.876312 0.562546 F\n0.871049 0.376298 0.812568 F\n0.870446 0.376535 0.312369 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.2011986613857513,
"density_atomic": 0.10879263248775699,
"volume": 294.13756490910475,
"volume_molar": 5.535430683394579,
"formula_full": "Li12 V4 O8 F8",
"formula_reduced": "Li3V(OF)2",
"formula_anonymous": "AB2C2D3",
"energy": -202.11885467,
"energy_per_atom": -6.3162142084375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.12685467,
"band_gap": 1.1774999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0039716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.267000Z",
"spacegroup": 65
},
{
"id": "mp-1246671",
"created_at": "2022-09-04T14:46:12.041478Z",
"structure_string": "Ba12 Mn8 N16\n1.0\n6.254090 0.000000 0.000000\n-0.000000 9.923692 0.000000\n0.000000 0.000000 10.130889\nBa Mn N\n12 8 16\ndirect\n0.619755 0.155532 0.416342 Ba\n0.880245 0.844468 0.416342 Ba\n0.619755 0.344468 0.083658 Ba\n0.880245 0.655532 0.083658 Ba\n0.380245 0.844468 0.583658 Ba\n0.119755 0.155532 0.583658 Ba\n0.380245 0.655532 0.916342 Ba\n0.119755 0.344468 0.916342 Ba\n0.750000 0.500000 0.405034 Ba\n0.750000 -0.000000 0.094966 Ba\n0.250000 0.500000 0.594966 Ba\n0.250000 -0.000000 0.905034 Ba\n0.750000 0.500000 0.736624 Mn\n0.750000 -0.000000 0.763376 Mn\n0.250000 0.500000 0.263376 Mn\n0.250000 -0.000000 0.236624 Mn\n0.673286 0.250000 0.750000 Mn\n0.826714 0.750000 0.750000 Mn\n0.326714 0.750000 0.250000 Mn\n0.173286 0.250000 0.250000 Mn\n0.858054 0.355118 0.641838 N\n0.641946 0.644882 0.641838 N\n0.858054 0.144882 0.858162 N\n0.641946 0.855118 0.858162 N\n0.141946 0.644882 0.358162 N\n0.358054 0.355118 0.358162 N\n0.141946 0.855118 0.141838 N\n0.358054 0.144882 0.141838 N\n0.537843 0.404728 0.826618 N\n0.962157 0.595272 0.826618 N\n0.537843 0.095272 0.673382 N\n0.962157 0.904728 0.673382 N\n0.462157 0.595272 0.173382 N\n0.037843 0.404728 0.173382 N\n0.462157 0.904728 0.326618 N\n0.037843 0.095272 0.326618 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"N"
],
"chemical_system": "Ba-Mn-N",
"density": 6.104705474593135,
"density_atomic": 0.057255543343044904,
"volume": 628.7600797761547,
"volume_molar": 10.518004735224537,
"formula_full": "Ba12 Mn8 N16",
"formula_reduced": "Ba3(MnN2)2",
"formula_anonymous": "A2B3C4",
"energy": -253.47052431,
"energy_per_atom": -7.0408478975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.69452431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3766324,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.574000Z",
"spacegroup": 52
},
{
"id": "mp-1095307",
"created_at": "2022-09-04T14:46:12.050104Z",
"structure_string": "Ce4 Sb4 Au4\n1.0\n2.341947 -4.056371 0.000000\n2.341947 4.056371 0.000000\n0.000000 0.000000 16.514659\nCe Sb Au\n4 4 4\ndirect\n0.000000 0.000000 0.500000 Ce\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.250000 Ce\n0.000000 0.000000 0.750000 Ce\n0.333333 0.666667 0.388575 Sb\n0.666667 0.333333 0.611425 Sb\n0.666667 0.333333 0.888575 Sb\n0.333333 0.666667 0.111425 Sb\n0.666667 0.333333 0.340585 Au\n0.333333 0.666667 0.659415 Au\n0.333333 0.666667 0.840585 Au\n0.666667 0.333333 0.159415 Au\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ce",
"Sb",
"Au"
],
"chemical_system": "Au-Ce-Sb",
"density": 9.713113274153468,
"density_atomic": 0.03824431689226561,
"volume": 313.7721098223312,
"volume_molar": 15.746498432602143,
"formula_full": "Ce4 Sb4 Au4",
"formula_reduced": "CeSbAu",
"formula_anonymous": "ABC",
"energy": -64.07780202,
"energy_per_atom": -5.339816835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -63.30980201999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.950713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.869000Z",
"spacegroup": 194
},
{
"id": "mp-1035052",
"created_at": "2022-09-04T14:46:12.065140Z",
"structure_string": "Rb1 La1 Mg14 O16\n1.0\n8.781679 0.000000 0.000000\n0.000000 9.053954 0.000000\n0.000000 0.000000 4.553446\nRb La Mg O\n1 1 14 16\ndirect\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.267264 0.500000 Mg\n0.000000 0.732736 0.500000 Mg\n0.500000 0.253794 0.500000 Mg\n0.500000 0.746206 0.500000 Mg\n0.266658 0.000000 0.500000 Mg\n0.257216 0.500000 0.500000 Mg\n0.733342 0.000000 0.500000 Mg\n0.742784 0.500000 0.500000 Mg\n0.262669 0.259870 -0.000000 Mg\n0.262669 0.740130 -0.000000 Mg\n0.737331 0.259870 0.000000 Mg\n0.737331 0.740130 0.000000 Mg\n0.272665 0.000000 0.000000 O\n0.282231 0.500000 -0.000000 O\n0.727335 0.000000 -0.000000 O\n0.717769 0.500000 0.000000 O\n0.251144 0.249643 0.500000 O\n0.251144 0.750357 0.500000 O\n0.748856 0.249643 0.500000 O\n0.748856 0.750357 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.241236 0.000000 O\n0.000000 0.758764 0.000000 O\n0.500000 0.246649 0.000000 O\n0.500000 0.753351 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"La",
"Mg",
"O"
],
"chemical_system": "La-Mg-O-Rb",
"density": 3.7639374436355895,
"density_atomic": 0.08838813003708727,
"volume": 362.0395633053097,
"volume_molar": 6.8132912841047055,
"formula_full": "Rb1 La1 Mg14 O16",
"formula_reduced": "RbLaMg14O16",
"formula_anonymous": "ABC14D16",
"energy": -195.48103037,
"energy_per_atom": -6.1087821990625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.48903037,
"band_gap": 4.4991,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.514000Z",
"spacegroup": 47
},
{
"id": "mp-571471",
"created_at": "2022-09-04T14:46:12.075066Z",
"structure_string": "Nb4 Co4 Te8\n1.0\n6.371693 0.000000 0.000000\n0.000000 7.811523 0.000000\n0.000000 3.719557 7.563194\nNb Co Te\n4 4 8\ndirect\n0.486482 0.197022 0.511170 Nb\n0.513518 0.802978 0.488830 Nb\n0.986482 0.302978 0.488830 Nb\n0.013518 0.697022 0.511170 Nb\n0.854592 0.942272 0.610366 Co\n0.354592 0.557728 0.389634 Co\n0.645408 0.442272 0.610366 Co\n0.145408 0.057728 0.389634 Co\n0.257444 0.370399 0.720551 Te\n0.749457 0.595334 0.809496 Te\n0.249457 0.904666 0.190504 Te\n0.757444 0.129601 0.279449 Te\n0.750543 0.095334 0.809496 Te\n0.250543 0.404666 0.190504 Te\n0.242556 0.870399 0.720551 Te\n0.742556 0.629601 0.279449 Te\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"Co",
"Te"
],
"chemical_system": "Co-Nb-Te",
"density": 7.182074837806832,
"density_atomic": 0.04250345007565782,
"volume": 376.4400294921793,
"volume_molar": 14.168592783127844,
"formula_full": "Nb4 Co4 Te8",
"formula_reduced": "NbCoTe2",
"formula_anonymous": "ABC2",
"energy": -103.40910087,
"energy_per_atom": -6.463068804375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.03310087,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9399956,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:25.600000Z",
"spacegroup": 14
},
{
"id": "mp-1213322",
"created_at": "2022-09-04T14:46:12.100098Z",
"structure_string": "Dy4 Sn2 Au4\n1.0\n8.379900 0.000000 0.000000\n0.000000 8.379900 0.000000\n0.000000 0.000000 3.568026\nDy Sn Au\n4 2 4\ndirect\n0.836127 0.336127 0.500000 Dy\n0.163873 0.663873 0.500000 Dy\n0.336127 0.163873 0.500000 Dy\n0.663873 0.836127 0.500000 Dy\n0.000000 0.000000 0.500000 Sn\n0.500000 0.500000 0.500000 Sn\n0.628088 0.128088 0.000000 Au\n0.371912 0.871912 0.000000 Au\n0.128088 0.371912 0.000000 Au\n0.871912 0.628088 0.000000 Au\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Dy",
"Sn",
"Au"
],
"chemical_system": "Au-Dy-Sn",
"density": 11.102798182738335,
"density_atomic": 0.039911156957050574,
"volume": 250.55650505850426,
"volume_molar": 15.088865417959646,
"formula_full": "Dy4 Sn2 Au4",
"formula_reduced": "Dy2SnAu2",
"formula_anonymous": "AB2C2",
"energy": -45.70662358,
"energy_per_atom": -4.570662358,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.70662358,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.446000Z",
"spacegroup": 127
},
{
"id": "mp-1068256",
"created_at": "2022-09-04T14:46:12.511484Z",
"structure_string": "U1 Si3 Ir1\n1.0\n-2.083834 2.083834 4.883376\n2.083834 -2.083834 4.883376\n2.083834 2.083834 -4.883376\nU Si Ir\n1 3 1\ndirect\n0.997407 0.997407 0.000000 U\n0.411809 0.411809 0.000000 Si\n0.266433 0.766433 0.500000 Si\n0.766433 0.266433 0.500000 Si\n0.651918 0.651918 0.000000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"U",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-U",
"density": 10.072333930148876,
"density_atomic": 0.0589472581188126,
"volume": 84.8215872894737,
"volume_molar": 10.21615076287675,
"formula_full": "U1 Si3 Ir1",
"formula_reduced": "USi3Ir",
"formula_anonymous": "ABC3",
"energy": -39.21928887,
"energy_per_atom": -7.843857774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.21928887,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2745545,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.876000Z",
"spacegroup": 107
},
{
"id": "mp-696989",
"created_at": "2022-09-04T14:46:12.036005Z",
"structure_string": "Na2 P2 H10 C4 S2 N6 O8\n1.0\n5.925777 0.000000 0.000000\n-1.589539 6.861909 0.000000\n-1.564707 -0.389638 10.092970\nNa P H C S N O\n2 2 10 4 2 6 8\ndirect\n0.479427 0.672304 0.200660 Na\n0.520573 0.327696 0.799340 Na\n0.967252 0.244858 0.223738 P\n0.032748 0.755142 0.776262 P\n0.996233 0.918499 0.182556 H\n0.003767 0.081501 0.817444 H\n0.911280 0.418375 0.408440 H\n0.088720 0.581625 0.591560 H\n0.560827 0.864077 0.475841 H\n0.439173 0.135923 0.524159 H\n0.915968 0.592406 0.135800 H\n0.084032 0.407594 0.864200 H\n0.832942 0.677829 0.003877 H\n0.167058 0.322171 0.996123 H\n0.236454 0.012212 0.348058 C\n0.763546 0.987788 0.651942 C\n0.181256 0.289012 0.480839 C\n0.818744 0.710988 0.519161 C\n0.640230 0.179298 0.140223 S\n0.359770 0.820702 0.859777 S\n0.069258 0.037714 0.248110 N\n0.930742 0.962286 0.751890 N\n0.000832 0.313743 0.388017 N\n0.999168 0.686257 0.611983 N\n0.299296 0.149211 0.452028 N\n0.700704 0.850789 0.547972 N\n0.139407 0.398090 0.160768 O\n0.860593 0.601910 0.839232 O\n0.330215 0.868368 0.350872 O\n0.669785 0.131632 0.649128 O\n0.758868 0.617924 0.409835 O\n0.241132 0.382076 0.590165 O\n0.834048 0.692981 0.100811 O\n0.165952 0.307019 0.899189 O\n",
"nsites": 34,
"nelements": 7,
"elements": [
"Na",
"P",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-P-S",
"density": 1.7892581134555703,
"density_atomic": 0.08284564363438493,
"volume": 410.40178467378536,
"volume_molar": 7.269109751355136,
"formula_full": "Na2 P2 H10 C4 S2 N6 O8",
"formula_reduced": "NaPH5C2SN3O4",
"formula_anonymous": "ABCD2E3F4G5",
"energy": -220.25019062,
"energy_per_atom": -6.477946782941177,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.58219062,
"band_gap": 3.5108,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008689,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.876000Z",
"spacegroup": 2
},
{
"id": "mp-1198489",
"created_at": "2022-09-04T14:46:12.037117Z",
"structure_string": "Hg12 H16 I8 O48\n1.0\n-8.914419 0.000000 0.151153\n0.004778 0.000000 -9.740754\n0.000000 -12.388064 0.000000\nHg H I O\n12 16 8 48\ndirect\n0.904185 0.377269 0.884545 Hg\n0.095815 0.122731 0.384545 Hg\n0.095815 0.622731 0.115455 Hg\n0.904185 0.877269 0.615455 Hg\n0.752603 0.490213 0.515740 Hg\n0.247397 0.009787 0.015740 Hg\n0.247397 0.509787 0.484260 Hg\n0.752603 0.990213 0.984260 Hg\n0.402045 0.120401 0.611738 Hg\n0.597955 0.379599 0.111738 Hg\n0.597955 0.879599 0.388262 Hg\n0.402045 0.620401 0.888262 Hg\n0.966894 0.409773 0.274563 H\n0.033106 0.090227 0.774563 H\n0.033106 0.590227 0.725437 H\n0.966894 0.909773 0.225437 H\n0.758377 0.208100 0.678049 H\n0.241623 0.291900 0.178049 H\n0.241623 0.791900 0.321951 H\n0.758377 0.708100 0.821951 H\n0.520182 0.416953 0.726118 H\n0.479818 0.083047 0.226118 H\n0.479818 0.583047 0.273882 H\n0.520182 0.916953 0.773882 H\n0.249174 0.281130 0.828053 H\n0.750826 0.218870 0.328053 H\n0.750826 0.718870 0.171947 H\n0.249174 0.781130 0.671947 H\n0.980046 0.229776 0.129024 I\n0.019954 0.270224 0.629024 I\n0.019954 0.770224 0.870976 I\n0.980046 0.729776 0.370976 I\n0.515371 0.232953 0.867175 I\n0.484629 0.267047 0.367175 I\n0.484629 0.767047 0.132825 I\n0.515371 0.732953 0.632825 I\n0.952635 0.349040 0.500991 O\n0.047365 0.150960 0.000991 O\n0.047365 0.650960 0.499009 O\n0.952635 0.849040 0.999009 O\n0.925703 0.408731 0.716431 O\n0.074297 0.091269 0.216431 O\n0.074297 0.591269 0.283569 O\n0.925703 0.908731 0.783569 O\n0.910916 0.321358 0.262161 O\n0.089084 0.178642 0.762161 O\n0.089084 0.678642 0.737839 O\n0.910916 0.821358 0.237839 O\n0.900441 0.386738 0.054859 O\n0.099559 0.113262 0.554859 O\n0.099559 0.613262 0.945141 O\n0.900441 0.886738 0.445141 O\n0.835385 0.156219 0.638281 O\n0.164615 0.343781 0.138281 O\n0.164615 0.843781 0.361719 O\n0.835385 0.656219 0.861719 O\n0.795476 0.139606 0.130389 O\n0.204524 0.360394 0.630389 O\n0.204524 0.860394 0.869611 O\n0.795476 0.639606 0.369611 O\n0.705135 0.153210 0.857483 O\n0.294865 0.346790 0.357483 O\n0.294865 0.846790 0.142517 O\n0.705135 0.653210 0.642517 O\n0.598909 0.391675 0.940866 O\n0.401091 0.108325 0.440866 O\n0.401091 0.608325 0.059134 O\n0.598909 0.891675 0.559134 O\n0.574943 0.329137 0.733210 O\n0.425057 0.170863 0.233210 O\n0.425057 0.670863 0.266790 O\n0.574943 0.829137 0.766790 O\n0.463168 0.146353 0.995332 O\n0.536832 0.353647 0.495332 O\n0.536832 0.853647 0.004668 O\n0.463168 0.646353 0.504668 O\n0.421766 0.091017 0.780297 O\n0.578234 0.408983 0.280297 O\n0.578234 0.908983 0.219703 O\n0.421766 0.591017 0.719703 O\n0.328323 0.336991 0.865849 O\n0.671677 0.163009 0.365849 O\n0.671677 0.663009 0.134151 O\n0.328323 0.836991 0.634151 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Hg",
"H",
"I",
"O"
],
"chemical_system": "H-Hg-I-O",
"density": 6.493452451916158,
"density_atomic": 0.07808971524378894,
"volume": 1075.6858279961668,
"volume_molar": 7.711823178250079,
"formula_full": "Hg12 H16 I8 O48",
"formula_reduced": "Hg3H4(IO6)2",
"formula_anonymous": "A2B3C4D12",
"energy": -377.86330483000006,
"energy_per_atom": -4.4983726765476195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -344.88730483,
"band_gap": 1.1443,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032166,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:20.116000Z",
"spacegroup": 14
}
]
}