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=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12",
"results": [
{
"id": "mp-1811",
"created_at": "2022-09-04T14:42:26.360458Z",
"structure_string": "Hg1 Te1\n1.0\n0.000000 3.077117 3.077117\n3.077117 0.000000 3.077117\n3.077117 3.077117 0.000000\nHg Te\n1 1\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Hg",
"Te"
],
"chemical_system": "Hg-Te",
"density": 9.352170524095472,
"density_atomic": 0.0343216352278186,
"volume": 58.27228180488751,
"volume_molar": 17.546194171770974,
"formula_full": "Hg1 Te1",
"formula_reduced": "HgTe",
"formula_anonymous": "AB",
"energy": -3.90656384,
"energy_per_atom": -1.95328192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -3.48456384,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002341,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.285000Z",
"spacegroup": 225
},
{
"id": "mp-1097105",
"created_at": "2022-09-04T14:42:26.363686Z",
"structure_string": "V2 Cr1 W1\n1.0\n-5.032992 5.201970 7.444466\n5.032992 -5.201970 7.444466\n5.032992 5.201970 -7.444466\nV Cr W\n2 1 1\ndirect\n0.000000 0.282952 0.282952 V\n0.000000 0.717048 0.717048 V\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"V",
"Cr",
"W"
],
"chemical_system": "Cr-V-W",
"density": 0.7193116517266313,
"density_atomic": 0.0051306497245821705,
"volume": 779.6283540532971,
"volume_molar": 117.3757922149018,
"formula_full": "V2 Cr1 W1",
"formula_reduced": "V2CrW",
"formula_anonymous": "ABC2",
"energy": -24.1444215,
"energy_per_atom": -6.036105375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.1444215,
"band_gap": 0.2412,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0851661,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.498000Z",
"spacegroup": 71
},
{
"id": "mp-1033729",
"created_at": "2022-09-04T14:42:26.321326Z",
"structure_string": "Hf1 Mg14 B1 O15\n1.0\n8.507898 0.000000 0.000000\n0.000000 8.969470 0.000000\n0.000000 0.000000 4.273155\nHf Mg B O\n1 14 1 15\ndirect\n0.989609 0.500000 0.000000 Hf\n0.489272 0.000000 0.000000 Mg\n0.498995 0.500000 0.000000 Mg\n0.999181 0.222249 0.500000 Mg\n0.999181 0.777751 0.500000 Mg\n0.492603 0.246759 0.500000 Mg\n0.492603 0.753241 0.500000 Mg\n0.239373 0.000000 0.500000 Mg\n0.256936 0.500000 0.500000 Mg\n0.751634 0.000000 0.500000 Mg\n0.734883 0.500000 0.500000 Mg\n0.244957 0.253182 0.000000 Mg\n0.244957 0.746818 -0.000000 Mg\n0.744838 0.228099 -0.000000 Mg\n0.744838 0.771901 -0.000000 Mg\n0.206928 0.000000 0.000000 B\n0.238797 0.500000 0.000000 O\n0.722888 0.000000 0.000000 O\n0.745460 0.500000 0.000000 O\n0.243374 0.272375 0.500000 O\n0.243374 0.727625 0.500000 O\n0.745626 0.246152 0.500000 O\n0.745626 0.753848 0.500000 O\n0.997116 0.000000 0.500000 O\n0.986451 0.500000 0.500000 O\n0.485095 0.000000 0.500000 O\n0.498559 0.500000 0.500000 O\n0.986938 0.273412 0.000000 O\n0.986938 0.726588 0.000000 O\n0.496485 0.257580 0.000000 O\n0.496485 0.742420 0.000000 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"Hf",
"Mg",
"B",
"O"
],
"chemical_system": "B-Hf-Mg-O",
"density": 3.9188172372528265,
"density_atomic": 0.09506573086142478,
"volume": 326.0901664469189,
"volume_molar": 6.334712525145725,
"formula_full": "Hf1 Mg14 B1 O15",
"formula_reduced": "HfMg14BO15",
"formula_anonymous": "ABC14D15",
"energy": -197.47768211,
"energy_per_atom": -6.3702478099999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.17268211,
"band_gap": 0.8025000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.0000834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.559000Z",
"spacegroup": 25
},
{
"id": "mp-1187320",
"created_at": "2022-09-04T14:42:26.362260Z",
"structure_string": "Tb5 Mg1\n1.0\n1.796602 -9.143253 0.000000\n1.796602 9.143253 0.000000\n0.000000 0.000000 5.640807\nTb Mg\n5 1\ndirect\n0.001484 0.998516 0.000000 Tb\n0.671094 0.328906 0.000000 Tb\n0.332286 0.667714 0.000000 Tb\n0.554582 0.445418 0.500000 Tb\n0.884985 0.115015 0.500000 Tb\n0.222239 0.777761 0.500000 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Tb",
"Mg"
],
"chemical_system": "Mg-Tb",
"density": 7.337919689501848,
"density_atomic": 0.03237631360930388,
"volume": 185.32066597834654,
"volume_molar": 18.600452270975765,
"formula_full": "Tb5 Mg1",
"formula_reduced": "Tb5Mg",
"formula_anonymous": "AB5",
"energy": -24.53863425,
"energy_per_atom": -4.089772375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.53863425,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8291327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.650000Z",
"spacegroup": 38
},
{
"id": "mp-866308",
"created_at": "2022-09-04T14:42:26.435953Z",
"structure_string": "Ca4 B8 H56 N8\n1.0\n6.391619 0.000000 0.000000\n0.000000 8.215708 0.000000\n0.000000 0.000000 12.210283\nCa B H N\n4 8 56 8\ndirect\n0.000000 0.243142 0.250000 Ca\n0.500000 0.256858 0.750000 Ca\n0.000000 0.756858 0.750000 Ca\n0.500000 0.743142 0.250000 Ca\n0.766261 0.521334 0.153417 B\n0.733739 0.978666 0.653417 B\n0.266261 0.978666 0.846583 B\n0.233739 0.521334 0.346583 B\n0.233739 0.478666 0.846583 B\n0.266261 0.021334 0.346583 B\n0.733739 0.021334 0.153417 B\n0.766261 0.478666 0.653417 B\n0.818580 0.335268 0.661392 H\n0.681420 0.164732 0.161392 H\n0.318580 0.164732 0.338608 H\n0.181420 0.335268 0.838608 H\n0.181420 0.664732 0.338608 H\n0.318580 0.835268 0.838608 H\n0.681420 0.835268 0.661392 H\n0.818580 0.664732 0.161392 H\n0.606206 0.489166 0.598586 H\n0.893794 0.010834 0.098586 H\n0.106206 0.010834 0.401414 H\n0.393794 0.489166 0.901414 H\n0.393794 0.510834 0.401414 H\n0.106206 0.989166 0.901414 H\n0.893794 0.989166 0.598586 H\n0.606206 0.510834 0.098586 H\n0.281814 0.352357 0.052044 H\n0.218186 0.147643 0.552044 H\n0.781814 0.147643 0.947956 H\n0.718186 0.352357 0.447956 H\n0.718186 0.647643 0.947956 H\n0.781814 0.852357 0.447956 H\n0.218186 0.852357 0.052044 H\n0.281814 0.647643 0.552044 H\n0.781938 0.833808 0.976035 H\n0.718062 0.666192 0.476035 H\n0.281938 0.666192 0.023965 H\n0.218062 0.833808 0.523965 H\n0.218062 0.166192 0.023965 H\n0.281938 0.333808 0.523965 H\n0.718062 0.333808 0.976035 H\n0.781938 0.166192 0.476035 H\n0.898682 0.297533 0.884955 H\n0.601318 0.202467 0.384955 H\n0.398682 0.202467 0.115045 H\n0.101318 0.297533 0.615045 H\n0.101318 0.702467 0.115045 H\n0.398682 0.797533 0.615045 H\n0.601318 0.797533 0.884955 H\n0.898682 0.702467 0.384955 H\n0.729710 0.531819 0.745380 H\n0.770290 0.968181 0.245380 H\n0.229710 0.968181 0.254620 H\n0.270290 0.531819 0.754620 H\n0.270290 0.468181 0.254620 H\n0.229710 0.031819 0.754620 H\n0.770290 0.031819 0.745380 H\n0.729710 0.468181 0.245380 H\n0.908947 0.552123 0.608897 H\n0.591053 0.947877 0.108897 H\n0.408947 0.947877 0.391103 H\n0.091053 0.552123 0.891103 H\n0.091053 0.447877 0.391103 H\n0.408947 0.052123 0.891103 H\n0.591053 0.052123 0.608897 H\n0.908947 0.447877 0.108897 H\n0.254809 0.241734 0.087950 N\n0.245191 0.258266 0.587950 N\n0.754809 0.258266 0.912050 N\n0.745191 0.241734 0.412050 N\n0.745191 0.758266 0.912050 N\n0.754809 0.741734 0.412050 N\n0.245191 0.741734 0.087950 N\n0.254809 0.758266 0.587950 N\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Ca",
"B",
"H",
"N"
],
"chemical_system": "B-Ca-H-N",
"density": 1.075542519094341,
"density_atomic": 0.1185310108380902,
"volume": 641.1824168429114,
"volume_molar": 5.080645746138168,
"formula_full": "Ca4 B8 H56 N8",
"formula_reduced": "CaB2(H7N)2",
"formula_anonymous": "AB2C2D14",
"energy": -349.21040258,
"energy_per_atom": -4.594873718157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.32240258,
"band_gap": 5.4223,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000757,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.926000Z",
"spacegroup": 60
},
{
"id": "mp-554646",
"created_at": "2022-09-04T14:42:26.442198Z",
"structure_string": "Te2 S8 N8 Cl8\n1.0\n6.195086 6.851230 0.000000\n-6.195086 6.851230 0.000000\n0.000000 1.490895 7.450654\nTe S N Cl\n2 8 8 8\ndirect\n0.306345 0.050843 0.411469 Te\n0.050843 0.306345 0.911469 Te\n0.497676 0.030802 0.991781 S\n0.744069 0.827838 0.117285 S\n0.298352 0.819671 0.099055 S\n0.819671 0.298352 0.599055 S\n0.827838 0.744069 0.617285 S\n0.599479 0.530103 0.730489 S\n0.530103 0.599479 0.230489 S\n0.030802 0.497676 0.491781 S\n0.953962 0.658217 0.505171 N\n0.375362 0.958540 0.156309 N\n0.702526 0.655938 0.742366 N\n0.655938 0.702526 0.242366 N\n0.388079 0.666587 0.150162 N\n0.666587 0.388079 0.650162 N\n0.958540 0.375362 0.656309 N\n0.658217 0.953962 0.005171 N\n0.040584 0.054082 0.826469 Cl\n0.791787 0.305204 0.054960 Cl\n0.325644 0.288392 0.198265 Cl\n0.047383 0.573319 0.939070 Cl\n0.305204 0.791787 0.554960 Cl\n0.573319 0.047383 0.439070 Cl\n0.288392 0.325644 0.698265 Cl\n0.054082 0.040584 0.326469 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Te",
"S",
"N",
"Cl"
],
"chemical_system": "Cl-N-S-Te",
"density": 2.382354825948561,
"density_atomic": 0.041108636256501366,
"volume": 632.4705066295669,
"volume_molar": 14.649332374891404,
"formula_full": "Te2 S8 N8 Cl8",
"formula_reduced": "TeS4(NCl)4",
"formula_anonymous": "AB4C4D4",
"energy": -126.08347346,
"energy_per_atom": -4.849364363846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.28347346,
"band_gap": 1.9097,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:51.641000Z",
"spacegroup": 9
},
{
"id": "mp-1075433",
"created_at": "2022-09-04T14:42:26.573339Z",
"structure_string": "Mg10 Si12\n1.0\n4.322638 0.000000 0.000000\n0.000000 7.391508 0.000000\n0.000000 1.352137 12.574232\nMg Si\n10 12\ndirect\n0.500000 0.985861 0.947365 Mg\n0.500000 0.926755 0.524402 Mg\n0.000000 0.649928 0.661998 Mg\n0.000000 0.492240 0.304713 Mg\n0.000000 0.814198 0.143023 Mg\n0.000000 0.283588 0.826097 Mg\n0.000000 0.241562 0.573320 Mg\n0.000000 0.065984 0.333684 Mg\n0.000000 0.249822 0.083385 Mg\n0.000000 0.631931 0.950316 Mg\n0.500000 0.383684 0.952067 Si\n0.500000 0.575596 0.105808 Si\n0.000000 0.727347 0.446596 Si\n0.500000 0.550595 0.502541 Si\n0.500000 0.073595 0.717281 Si\n0.500000 0.026032 0.166707 Si\n0.500000 0.270403 0.422297 Si\n0.500000 0.407949 0.684887 Si\n0.500000 0.643667 0.810569 Si\n0.500000 0.310464 0.231304 Si\n0.500000 0.779977 0.315691 Si\n0.000000 0.916091 0.792447 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.3975662005690914,
"density_atomic": 0.05475947724387356,
"volume": 401.75693975349884,
"volume_molar": 10.997440193192773,
"formula_full": "Mg10 Si12",
"formula_reduced": "Mg5Si6",
"formula_anonymous": "A5B6",
"energy": -78.20805707,
"energy_per_atom": -3.554911685,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.06005707,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039853,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.084000Z",
"spacegroup": 6
},
{
"id": "mp-5135",
"created_at": "2022-09-04T14:42:26.700969Z",
"structure_string": "Dy1 Co2 B2\n1.0\n-1.775011 1.775011 4.694177\n1.775011 -1.775011 4.694177\n1.775011 1.775011 -4.694177\nDy Co B\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.651225 0.651225 0.000000 B\n0.348775 0.348775 0.000000 B\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Dy",
"Co",
"B"
],
"chemical_system": "B-Co-Dy",
"density": 8.476523963158106,
"density_atomic": 0.08451785262223467,
"volume": 59.15909887521938,
"volume_molar": 7.125288413226576,
"formula_full": "Dy1 Co2 B2",
"formula_reduced": "Dy(CoB)2",
"formula_anonymous": "AB2C2",
"energy": -35.00782866,
"energy_per_atom": -7.001565732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.00782866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0217681,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.280000Z",
"spacegroup": 139
},
{
"id": "mp-1518210",
"created_at": "2022-09-04T14:42:26.713329Z",
"structure_string": "Ba1 Eu1 Nb1 Sb1 O6\n1.0\n-0.000000 -4.275605 -4.275605\n4.275605 -0.000000 -4.275605\n4.275605 -4.275605 0.000000\nBa Eu Nb Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Eu\n0.000000 -0.000000 -0.000000 Nb\n0.500000 0.500000 0.500000 Sb\n0.763895 0.236105 0.236105 O\n0.236105 0.763895 0.763895 O\n0.763895 0.236105 0.763895 O\n0.236105 0.763895 0.236105 O\n0.763895 0.763895 0.236105 O\n0.236105 0.236105 0.763895 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Nb",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-Nb-O-Sb",
"density": 6.373003645745078,
"density_atomic": 0.06397013621938182,
"volume": 156.3229436577341,
"volume_molar": 9.413987707244239,
"formula_full": "Ba1 Eu1 Nb1 Sb1 O6",
"formula_reduced": "BaEuNbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -83.5200253,
"energy_per_atom": -8.35200253,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.3980253,
"band_gap": 0.8037999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.339000Z",
"spacegroup": 216
},
{
"id": "mp-1246177",
"created_at": "2022-09-04T14:42:26.724944Z",
"structure_string": "Ba6 Ni2 N6\n1.0\n8.013913 -0.001934 0.000000\n-4.008659 6.958328 0.000000\n0.000000 0.000000 5.686474\nBa Ni N\n6 2 6\ndirect\n0.918290 0.635203 0.250000 Ba\n0.716435 0.079194 0.250000 Ba\n0.364209 0.283288 0.250000 Ba\n0.081710 0.364797 0.750000 Ba\n0.283565 0.920806 0.750000 Ba\n0.635791 0.716712 0.750000 Ba\n0.666335 0.333911 0.750000 Ni\n0.333665 0.666089 0.250000 Ni\n0.880407 0.566022 0.750000 N\n0.683023 0.119477 0.750000 N\n0.433561 0.315406 0.750000 N\n0.119593 0.433978 0.250000 N\n0.316977 0.880523 0.250000 N\n0.566439 0.684594 0.250000 N\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Ni",
"N"
],
"chemical_system": "Ba-N-Ni",
"density": 5.370386689055649,
"density_atomic": 0.04415662194895779,
"volume": 317.0532387233584,
"volume_molar": 13.63813737147105,
"formula_full": "Ba6 Ni2 N6",
"formula_reduced": "Ba3NiN3",
"formula_anonymous": "AB3C3",
"energy": -79.57947935,
"energy_per_atom": -5.684248525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.41347935,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0184604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.556000Z",
"spacegroup": 176
},
{
"id": "mp-1215810",
"created_at": "2022-09-04T14:42:27.229729Z",
"structure_string": "Yb2 Cu6 Se6\n1.0\n7.059933 -3.469455 0.000000\n7.059933 3.469455 0.000000\n5.354942 0.000000 5.762322\nYb Cu Se\n2 6 6\ndirect\n0.666439 0.666439 0.666439 Yb\n0.333561 0.333561 0.333561 Yb\n0.874380 0.535153 0.218008 Cu\n0.535153 0.218008 0.874380 Cu\n0.218008 0.874380 0.535153 Cu\n0.781992 0.125620 0.464847 Cu\n0.464847 0.781992 0.125620 Cu\n0.125620 0.464847 0.781992 Cu\n0.084573 0.758218 0.413440 Se\n0.413440 0.084573 0.758218 Se\n0.758218 0.413440 0.084573 Se\n0.241782 0.586560 0.915427 Se\n0.586560 0.915427 0.241782 Se\n0.915427 0.241782 0.586560 Se\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Yb",
"Cu",
"Se"
],
"chemical_system": "Cu-Se-Yb",
"density": 7.065529149533828,
"density_atomic": 0.04959508951334596,
"volume": 282.28601132442,
"volume_molar": 12.142614962675793,
"formula_full": "Yb2 Cu6 Se6",
"formula_reduced": "Yb(CuSe)3",
"formula_anonymous": "AB3C3",
"energy": -60.86741933,
"energy_per_atom": -4.347672809285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.03541933,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.276000Z",
"spacegroup": 148
},
{
"id": "mp-1204670",
"created_at": "2022-09-04T14:42:25.885351Z",
"structure_string": "H16 C4 S4 I4 N8\n1.0\n0.000000 5.770686 0.000000\n3.330639 0.000000 -11.377947\n-11.513417 -2.885343 0.000000\nH C S I N\n16 4 4 4 8\ndirect\n0.037527 0.182451 0.365235 H\n0.672291 0.317549 0.634765 H\n0.962473 0.817549 0.634765 H\n0.327709 0.682451 0.365235 H\n0.961079 0.204079 0.219601 H\n0.741478 0.295921 0.780399 H\n0.038921 0.795921 0.780399 H\n0.258522 0.704079 0.219601 H\n0.569487 0.161243 0.103033 H\n0.466454 0.338757 0.896967 H\n0.430513 0.838757 0.896967 H\n0.533546 0.661243 0.103033 H\n0.383648 0.064782 0.137100 H\n0.246548 0.435218 0.862900 H\n0.616352 0.935218 0.862900 H\n0.753452 0.564782 0.137100 H\n0.702793 0.116621 0.261635 C\n0.441158 0.383379 0.738365 C\n0.297207 0.883379 0.738365 C\n0.558842 0.616621 0.261635 C\n0.611006 0.052612 0.359057 S\n0.251949 0.447388 0.640943 S\n0.388994 0.947388 0.640943 S\n0.748051 0.552612 0.359057 S\n0.000000 0.000000 0.500000 I\n0.500000 0.500000 0.500000 I\n0.928871 0.250000 0.000000 I\n0.071129 0.750000 0.000000 I\n0.918117 0.170969 0.283808 N\n0.634309 0.329031 0.716192 N\n0.081883 0.829031 0.716192 N\n0.365691 0.670969 0.283808 N\n0.540905 0.112904 0.158441 N\n0.382464 0.387096 0.841559 N\n0.459095 0.887096 0.841559 N\n0.617536 0.612904 0.158441 N\n",
"nsites": 36,
"nelements": 5,
"elements": [
"H",
"C",
"S",
"I",
"N"
],
"chemical_system": "C-H-I-N-S",
"density": 1.7838721661350057,
"density_atomic": 0.04762192164603899,
"volume": 755.9543747011801,
"volume_molar": 12.645732368300804,
"formula_full": "H16 C4 S4 I4 N8",
"formula_reduced": "H4CSIN2",
"formula_anonymous": "ABCD2E4",
"energy": -194.49745148,
"energy_per_atom": -5.402706985555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.08145148,
"band_gap": 2.2301,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0081044,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.397000Z",
"spacegroup": 15
}
]
}