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=total_magnetization&page=115",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=113",
"results": [
{
"id": "mp-1519183",
"created_at": "2022-09-04T14:42:22.953125Z",
"structure_string": "K1 Sr1 Ce1 Nb1 O6\n1.0\n0.000000 -4.253130 -4.253130\n4.253130 0.000000 -4.253130\n4.253130 -4.253130 0.000000\nK Sr Ce Nb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Nb\n0.737191 0.262809 0.262809 O\n0.262809 0.737191 0.737191 O\n0.737191 0.262809 0.737191 O\n0.262809 0.737191 0.262809 O\n0.737191 0.737191 0.262809 O\n0.262809 0.262809 0.737191 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Sr",
"Ce",
"Nb",
"O"
],
"chemical_system": "Ce-K-Nb-O-Sr",
"density": 4.91821482837041,
"density_atomic": 0.06498962514658949,
"volume": 153.87071363227855,
"volume_molar": 9.266310963352325,
"formula_full": "K1 Sr1 Ce1 Nb1 O6",
"formula_reduced": "KSrCeNbO6",
"formula_anonymous": "ABCDE6",
"energy": -80.54488075,
"energy_per_atom": -8.054488075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.42288075,
"band_gap": 2.0628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:45.764000Z",
"spacegroup": 216
},
{
"id": "mp-1244995",
"created_at": "2022-09-04T14:44:19.440895Z",
"structure_string": "Ga50 N50\n1.0\n11.200499 0.099281 -0.675869\n0.083261 11.323720 -0.002904\n-0.695108 -0.012126 11.724736\nGa N\n50 50\ndirect\n0.766766 0.870921 0.397383 Ga\n0.555864 0.216809 0.309598 Ga\n0.112978 0.267531 0.772992 Ga\n0.487002 0.550602 0.416822 Ga\n0.444695 0.365292 0.167557 Ga\n0.809538 0.662843 0.732411 Ga\n0.643813 0.697841 0.937383 Ga\n0.845303 0.581661 0.274524 Ga\n0.747638 0.274878 0.428823 Ga\n0.021060 0.537809 0.897231 Ga\n0.775684 0.889943 0.895895 Ga\n0.163058 0.950593 0.156049 Ga\n0.707527 0.553164 0.525216 Ga\n0.745047 0.417698 0.059895 Ga\n0.189088 0.380576 0.491984 Ga\n0.193695 0.691196 0.579388 Ga\n0.885343 0.085506 0.258156 Ga\n0.628331 0.564782 0.252952 Ga\n0.028685 0.475342 0.102301 Ga\n0.989686 0.087186 0.032810 Ga\n0.997288 0.858322 0.474239 Ga\n0.272665 0.370523 0.927784 Ga\n0.974141 0.358520 0.312959 Ga\n0.445414 0.799940 0.185143 Ga\n0.028556 0.637336 0.702970 Ga\n0.425351 0.025499 0.325429 Ga\n0.387807 0.113842 0.073600 Ga\n0.084808 0.605676 0.362647 Ga\n0.194572 0.825119 0.755686 Ga\n0.718818 0.126584 0.730297 Ga\n0.274441 0.466246 0.260058 Ga\n0.596958 0.834656 0.656655 Ga\n0.225413 0.658195 0.919979 Ga\n0.995122 0.863382 0.950021 Ga\n0.563537 0.794657 0.437835 Ga\n0.200648 0.041349 0.852676 Ga\n0.504046 0.010499 0.838083 Ga\n0.490925 0.561428 0.985140 Ga\n0.340622 0.902047 0.588007 Ga\n0.865902 0.788453 0.167492 Ga\n0.772825 0.136816 0.990531 Ga\n0.639376 0.916223 0.143712 Ga\n0.172790 0.194399 0.230839 Ga\n0.918181 0.329344 0.881826 Ga\n0.371876 0.836130 0.967874 Ga\n0.151468 0.702699 0.115162 Ga\n0.007350 0.183907 0.518223 Ga\n0.280801 0.770997 0.361421 Ga\n0.961941 0.464645 0.567121 Ga\n0.775997 0.340316 0.698598 Ga\n0.229880 0.549361 0.481527 N\n0.837510 0.558172 0.875183 N\n0.731640 0.018527 0.505054 N\n0.080001 0.319368 0.596862 N\n0.123760 0.762146 0.423863 N\n0.018007 0.814294 0.110584 N\n0.163912 0.331718 0.333175 N\n0.795492 0.395438 0.546772 N\n0.432585 0.177940 0.514682 N\n0.635839 0.453590 0.745269 N\n0.960894 0.505749 0.402950 N\n0.514303 0.682858 0.301159 N\n0.509853 0.214998 0.834572 N\n0.723466 0.818313 0.039502 N\n0.331589 0.526470 0.936744 N\n0.534304 0.272836 0.911738 N\n0.565751 0.078792 0.108094 N\n0.932954 0.067186 0.658411 N\n0.358640 0.277261 0.043307 N\n0.887350 0.438808 0.177469 N\n0.336774 0.355242 0.631209 N\n0.354346 0.354449 0.727750 N\n0.445811 0.650737 0.686420 N\n0.132835 0.566792 0.211920 N\n0.212825 0.037361 0.552743 N\n0.269036 0.808137 0.200449 N\n0.692872 0.769683 0.790933 N\n0.397051 0.884895 0.432118 N\n0.108259 0.028426 0.518779 N\n0.036969 0.254292 0.012782 N\n0.958720 0.968903 0.670814 N\n0.117960 0.985815 0.982412 N\n0.504694 0.175953 0.589484 N\n0.903703 0.215596 0.378974 N\n0.293525 0.072704 0.202716 N\n0.042486 0.077446 0.204451 N\n0.599997 0.469214 0.831974 N\n0.099862 0.303464 0.092584 N\n0.766815 0.562329 0.952803 N\n0.681499 0.038947 0.865451 N\n0.797152 0.933184 0.249332 N\n0.315251 0.584365 0.403667 N\n0.699843 0.998723 0.596299 N\n0.373988 0.008795 0.934209 N\n0.581578 0.470353 0.112907 N\n0.472019 0.936671 0.697317 N\n0.747142 0.160664 0.153238 N\n0.637204 0.148526 0.176213 N\n0.447571 0.565991 0.636886 N\n0.776901 0.299482 0.951420 N\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Ga",
"N"
],
"chemical_system": "Ga-N",
"density": 4.69195448468025,
"density_atomic": 0.0674924437947879,
"volume": 1481.647342687012,
"volume_molar": 8.922688854341143,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -570.77766244,
"energy_per_atom": -5.7077766244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -552.72766244,
"band_gap": 0.1484000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.743000Z",
"spacegroup": 1
},
{
"id": "mp-1113747",
"created_at": "2022-09-04T14:41:33.720787Z",
"structure_string": "Rb2 Li1 Al1 F6\n1.0\n0.000000 4.113943 4.113943\n4.113943 0.000000 4.113943\n4.113943 4.113943 0.000000\nRb Li Al F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Al\n0.774175 0.225825 0.225825 F\n0.225825 0.225825 0.774175 F\n0.225825 0.774175 0.774175 F\n0.225825 0.774175 0.225825 F\n0.774175 0.225825 0.774175 F\n0.774175 0.774175 0.225825 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Al",
"F"
],
"chemical_system": "Al-F-Li-Rb",
"density": 3.802145640470934,
"density_atomic": 0.07181169770010812,
"volume": 139.25307881956596,
"volume_molar": 8.386016419148008,
"formula_full": "Rb2 Li1 Al1 F6",
"formula_reduced": "Rb2LiAlF6",
"formula_anonymous": "ABC2D6",
"energy": -53.33389519,
"energy_per_atom": -5.333389519,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -50.56189519,
"band_gap": 7.248,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.242000Z",
"spacegroup": 225
},
{
"id": "mp-1519213",
"created_at": "2022-09-04T14:41:08.894763Z",
"structure_string": "K1 La1 Hf1 Sn1 O6\n1.0\n0.000000 -4.113485 -4.113485\n4.113485 0.000000 -4.113485\n4.113485 -4.113485 0.000000\nK La Hf Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Sn\n0.749966 0.250034 0.250034 O\n0.250034 0.749966 0.749966 O\n0.749966 0.250034 0.749966 O\n0.250034 0.749966 0.250034 O\n0.749966 0.749966 0.250034 O\n0.250034 0.250034 0.749966 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Hf",
"Sn",
"O"
],
"chemical_system": "Hf-K-La-O-Sn",
"density": 6.8136163426851954,
"density_atomic": 0.07183568715406127,
"volume": 139.2065753969007,
"volume_molar": 8.383215917576887,
"formula_full": "K1 La1 Hf1 Sn1 O6",
"formula_reduced": "KLaHfSnO6",
"formula_anonymous": "ABCDE6",
"energy": -80.14307035,
"energy_per_atom": -8.014307035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -76.02107035,
"band_gap": 1.9904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.968000Z",
"spacegroup": 216
},
{
"id": "mp-556209",
"created_at": "2022-09-04T14:39:28.113387Z",
"structure_string": "Rb2 Li2 Mo2 O8\n1.0\n2.900145 4.971224 0.000000\n-2.900145 4.971224 0.000000\n0.000000 3.627477 9.568834\nRb Li Mo O\n2 2 2 8\ndirect\n0.476277 0.028958 0.497711 Rb\n0.028958 0.476277 0.997711 Rb\n0.616753 0.132321 0.127597 Li\n0.132321 0.616753 0.627597 Li\n0.747685 0.251327 0.751888 Mo\n0.251327 0.747685 0.251888 Mo\n0.916151 0.997286 0.222933 O\n0.702772 0.274846 0.929837 O\n0.317619 0.429403 0.218457 O\n0.429403 0.317619 0.718457 O\n0.274846 0.702772 0.429837 O\n0.862755 0.495646 0.636578 O\n0.495646 0.862755 0.136578 O\n0.997286 0.916151 0.722933 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Rb",
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O-Rb",
"density": 3.037415086441005,
"density_atomic": 0.05074064398141434,
"volume": 275.9129349073304,
"volume_molar": 11.868475225119008,
"formula_full": "Rb2 Li2 Mo2 O8",
"formula_reduced": "RbLiMoO4",
"formula_anonymous": "ABCD4",
"energy": -98.66103794,
"energy_per_atom": -7.047216995714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.76103794,
"band_gap": 4.4196,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.252000Z",
"spacegroup": 9
},
{
"id": "mp-540703",
"created_at": "2022-09-04T14:39:12.898526Z",
"structure_string": "Cs8 S4\n1.0\n5.438157 0.000000 0.000000\n0.000000 8.827536 0.000000\n0.000000 0.000000 10.539134\nCs S\n8 4\ndirect\n0.750000 0.477222 0.330810 Cs\n0.250000 0.522778 0.669190 Cs\n0.750000 0.977222 0.169190 Cs\n0.250000 0.022778 0.830810 Cs\n0.750000 0.354339 0.925503 Cs\n0.250000 0.645661 0.074497 Cs\n0.750000 0.854339 0.574497 Cs\n0.250000 0.145661 0.425503 Cs\n0.750000 0.253613 0.609239 S\n0.250000 0.746387 0.390761 S\n0.750000 0.753613 0.890761 S\n0.250000 0.246387 0.109239 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Cs",
"S"
],
"chemical_system": "Cs-S",
"density": 3.910644127936406,
"density_atomic": 0.02371838316735879,
"volume": 505.93667853862763,
"volume_molar": 25.39018244838739,
"formula_full": "Cs8 S4",
"formula_reduced": "Cs2S",
"formula_anonymous": "AB2",
"energy": -37.22936818,
"energy_per_atom": -3.1024473483333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.21736818,
"band_gap": 2.0952,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.234000Z",
"spacegroup": 62
},
{
"id": "mp-761051",
"created_at": "2022-09-04T14:41:27.761862Z",
"structure_string": "Na8 V4 P4 O24\n1.0\n4.930449 0.000000 0.000000\n0.000000 9.027521 0.000000\n0.000000 0.000000 11.466923\nNa V P O\n8 4 4 24\ndirect\n0.014060 0.323065 0.081441 Na\n0.539468 0.621962 0.127489 Na\n0.039468 0.121962 0.372511 Na\n0.514060 0.823065 0.418559 Na\n0.485940 0.323065 0.581441 Na\n0.960532 0.621962 0.627489 Na\n0.460532 0.121962 0.872511 Na\n0.985940 0.823065 0.918559 Na\n0.473122 0.000996 0.124638 V\n0.973122 0.500996 0.375362 V\n0.026878 0.000996 0.624638 V\n0.526878 0.500996 0.875362 V\n0.086413 0.806883 0.220871 P\n0.586413 0.306883 0.279129 P\n0.413587 0.806883 0.720871 P\n0.913587 0.306883 0.779129 P\n0.318042 0.470750 0.987089 O\n0.250597 0.114870 0.064129 O\n0.233830 0.813356 0.098288 O\n0.746760 0.434085 0.217429 O\n0.780010 0.827227 0.219178 O\n0.661841 0.152646 0.222914 O\n0.161841 0.652646 0.277086 O\n0.280010 0.327227 0.280822 O\n0.246760 0.934085 0.282571 O\n0.733830 0.313356 0.401712 O\n0.750597 0.614870 0.435871 O\n0.818042 0.970750 0.512911 O\n0.181958 0.470750 0.487089 O\n0.249403 0.114870 0.564129 O\n0.266170 0.813356 0.598288 O\n0.753240 0.434085 0.717429 O\n0.719990 0.827227 0.719178 O\n0.838159 0.152646 0.722914 O\n0.338159 0.652646 0.777086 O\n0.219990 0.327227 0.780822 O\n0.253240 0.934085 0.782571 O\n0.766170 0.313356 0.901712 O\n0.749403 0.614870 0.935871 O\n0.681958 0.970750 0.012911 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"V",
"P",
"O"
],
"chemical_system": "Na-O-P-V",
"density": 2.913696011422723,
"density_atomic": 0.07837149238028977,
"volume": 510.3896682980596,
"volume_molar": 7.684096062351561,
"formula_full": "Na8 V4 P4 O24",
"formula_reduced": "Na2VPO6",
"formula_anonymous": "ABC2D6",
"energy": -287.41005117000003,
"energy_per_atom": -7.185251279250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.12205117,
"band_gap": 2.5614,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.834000Z",
"spacegroup": 33
},
{
"id": "mp-27583",
"created_at": "2022-09-04T14:40:55.745676Z",
"structure_string": "Sr4 P12 O34\n1.0\n13.533605 0.000000 0.000000\n0.000000 7.306377 0.000000\n0.000000 1.947253 7.083566\nSr P O\n4 12 34\ndirect\n0.217511 0.185354 0.125398 Sr\n0.717511 0.814646 0.874602 Sr\n0.000385 0.783248 0.175797 Sr\n0.500385 0.216752 0.824203 Sr\n0.249013 0.329561 0.617274 P\n0.749013 0.670439 0.382726 P\n0.035113 0.342598 0.616891 P\n0.535113 0.657402 0.383109 P\n0.936912 0.989782 0.599349 P\n0.436912 0.010218 0.400651 P\n0.757232 0.238513 0.472062 P\n0.257232 0.761487 0.527938 P\n0.728911 0.266165 0.049291 P\n0.228911 0.733835 0.950709 P\n0.950223 0.319515 0.000814 P\n0.450223 0.680485 0.999186 P\n0.311880 0.251253 0.788141 O\n0.811880 0.748747 0.211859 O\n0.238454 0.237453 0.461333 O\n0.738454 0.762547 0.538667 O\n0.140051 0.352613 0.712478 O\n0.640051 0.647387 0.287522 O\n0.023108 0.480978 0.432438 O\n0.523108 0.519022 0.567562 O\n0.030650 0.127643 0.611183 O\n0.530650 0.872357 0.388817 O\n0.968524 0.861797 0.484836 O\n0.468524 0.138203 0.515164 O\n0.895007 0.920371 0.794370 O\n0.395007 0.079629 0.205630 O\n0.863634 0.153094 0.467303 O\n0.363634 0.846906 0.532697 O\n0.457062 0.632097 0.232714 O\n0.957062 0.367903 0.767286 O\n0.525271 0.832060 0.917326 O\n0.025271 0.167940 0.082674 O\n0.448020 0.495176 0.952936 O\n0.948020 0.504824 0.047064 O\n0.343879 0.788116 0.964499 O\n0.843879 0.211884 0.035501 O\n0.167860 0.891192 0.988251 O\n0.667860 0.108808 0.011749 O\n0.206916 0.534103 0.055245 O\n0.706916 0.465897 0.944755 O\n0.212195 0.753116 0.725506 O\n0.712195 0.246884 0.274494 O\n0.279471 0.550278 0.524099 O\n0.779471 0.449722 0.475901 O\n0.192918 0.861356 0.370509 O\n0.692918 0.138644 0.629491 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Sr",
"P",
"O"
],
"chemical_system": "O-P-Sr",
"density": 3.001683755844959,
"density_atomic": 0.07138426387114033,
"volume": 700.4344835755084,
"volume_molar": 8.436230106499238,
"formula_full": "Sr4 P12 O34",
"formula_reduced": "Sr2P6O17",
"formula_anonymous": "A2B6C17",
"energy": -382.50866091,
"energy_per_atom": -7.6501732182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -359.15066091,
"band_gap": 5.326,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.570000Z",
"spacegroup": 4
},
{
"id": "mp-559860",
"created_at": "2022-09-04T14:42:08.057114Z",
"structure_string": "Si8 O16\n1.0\n3.928920 -4.218840 0.000000\n3.928920 4.218840 0.000000\n0.000000 0.000000 11.314300\nSi O\n8 16\ndirect\n0.259744 0.131544 0.121237 Si\n0.368456 0.240256 0.621237 Si\n0.740256 0.868456 0.121237 Si\n0.759744 0.631544 0.378763 Si\n0.631544 0.759744 0.621237 Si\n0.240256 0.368456 0.378763 Si\n0.868456 0.740256 0.878763 Si\n0.131544 0.259744 0.878763 Si\n0.288714 0.288714 0.000000 O\n0.500000 0.000000 0.122769 O\n0.000000 0.000000 0.113760 O\n0.250000 0.250000 0.750000 O\n0.711286 0.711286 0.000000 O\n0.500000 0.000000 0.622769 O\n0.000000 0.500000 0.377231 O\n0.500000 0.500000 0.386240 O\n0.788714 0.788714 0.500000 O\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.250000 O\n0.211286 0.211286 0.500000 O\n0.500000 0.500000 0.613760 O\n0.000000 0.000000 0.886240 O\n0.000000 0.500000 0.877231 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 2.1280222467656973,
"density_atomic": 0.06398634675712205,
"volume": 375.0800165400701,
"volume_molar": 9.411602732780961,
"formula_full": "Si8 O16",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -197.13317149,
"energy_per_atom": -8.213882145416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.14117149,
"band_gap": 4.5099,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.614000Z",
"spacegroup": 68
},
{
"id": "mp-1249531",
"created_at": "2022-09-04T14:39:39.781544Z",
"structure_string": "Sr5 Al11 Tl1 Si13 O48\n1.0\n12.510727 0.108752 0.035629\n0.109804 12.368324 -0.017367\n0.036299 -0.016835 12.378641\nSr Al Tl Si O\n5 11 1 13 48\ndirect\n0.220676 0.769881 0.211968 Sr\n0.772887 0.211699 0.208346 Sr\n0.761325 0.204181 0.794941 Sr\n0.768827 0.802729 0.211592 Sr\n0.851147 0.853563 0.825095 Sr\n0.191426 0.616181 0.991881 Al\n0.613561 0.014186 0.183850 Al\n0.605312 0.192672 0.999907 Al\n0.620914 0.815363 0.997718 Al\n0.620705 0.986232 0.812761 Al\n0.826637 0.019018 0.620882 Al\n0.828533 0.364213 0.991706 Al\n0.825941 0.630455 0.014243 Al\n0.826051 0.006560 0.367041 Al\n0.996723 0.629959 0.814321 Al\n0.008268 0.814223 0.374960 Al\n0.665773 0.589633 0.847921 Tl\n0.007895 0.369292 0.179990 Si\n0.010662 0.192471 0.622676 Si\n0.188817 0.999100 0.622049 Si\n0.184166 0.370766 0.992175 Si\n0.188117 0.002803 0.370854 Si\n0.368905 0.005516 0.178698 Si\n0.363374 0.181619 0.989234 Si\n0.363313 0.820178 0.993978 Si\n0.367176 0.992291 0.810427 Si\n0.010764 0.189548 0.369115 Si\n0.004146 0.374880 0.805821 Si\n0.011079 0.620613 0.190007 Si\n0.012946 0.824639 0.626415 Si\n0.016214 0.294239 0.288740 O\n0.991179 0.494082 0.223362 O\n0.028316 0.297042 0.699699 O\n0.034282 0.699590 0.292576 O\n0.002222 0.774729 0.507472 O\n0.989323 0.735432 0.718217 O\n0.112912 0.108788 0.347276 O\n0.112546 0.356604 0.104466 O\n0.105282 0.101413 0.641525 O\n0.119804 0.632113 0.118965 O\n0.103913 0.361963 0.888773 O\n0.126495 0.889378 0.347193 O\n0.108229 0.647459 0.889553 O\n0.129283 0.884335 0.640027 O\n0.232165 0.005797 0.495188 O\n0.244936 0.484326 0.994144 O\n0.282978 0.000234 0.279859 O\n0.263789 0.266728 0.988020 O\n0.287394 0.004419 0.705785 O\n0.284998 0.719880 0.021184 O\n0.352498 0.111150 0.103046 O\n0.348607 0.099029 0.887038 O\n0.335788 0.896895 0.105482 O\n0.330555 0.887531 0.885157 O\n0.475357 0.243882 0.983174 O\n0.488681 0.978464 0.767976 O\n0.486349 0.781436 0.994692 O\n0.484581 0.989442 0.231447 O\n0.618835 0.144349 0.131333 O\n0.634850 0.100172 0.896362 O\n0.651575 0.905808 0.100638 O\n0.664262 0.861684 0.870923 O\n0.725630 0.015283 0.269586 O\n0.734300 0.013483 0.728381 O\n0.720128 0.276702 0.989107 O\n0.706509 0.705818 0.035523 O\n0.776483 0.012919 0.494845 O\n0.788538 0.497826 0.995365 O\n0.900548 0.127975 0.337918 O\n0.892791 0.144333 0.652684 O\n0.900610 0.331093 0.113844 O\n0.897552 0.326167 0.869563 O\n0.901966 0.666105 0.130182 O\n0.878067 0.672857 0.889689 O\n0.896220 0.886131 0.329543 O\n0.921163 0.917815 0.654013 O\n0.011804 0.230175 0.494902 O\n0.979826 0.496861 0.767393 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Sr",
"Al",
"Tl",
"Si",
"O"
],
"chemical_system": "Al-O-Si-Sr-Tl",
"density": 1.796745420456575,
"density_atomic": 0.04072548245094685,
"volume": 1915.2627619316647,
"volume_molar": 14.787156339408787,
"formula_full": "Sr5 Al11 Tl1 Si13 O48",
"formula_reduced": "Sr5Al11TlSi13O48",
"formula_anonymous": "AB5C11D13E48",
"energy": -613.42308964,
"energy_per_atom": -7.864398585128204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -580.44708964,
"band_gap": 3.1064,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.485000Z",
"spacegroup": 1
},
{
"id": "mp-1214207",
"created_at": "2022-09-04T14:41:57.158067Z",
"structure_string": "C8 Cl24\n1.0\n6.649382 0.000000 0.000000\n0.000000 10.551708 0.000000\n0.000000 0.000000 11.889427\nC Cl\n8 24\ndirect\n0.786639 0.750000 0.611124 C\n0.213361 0.250000 0.388876 C\n0.286639 0.250000 0.888876 C\n0.713361 0.750000 0.111124 C\n0.020838 0.750000 0.640343 C\n0.979162 0.250000 0.359657 C\n0.520838 0.250000 0.859657 C\n0.479162 0.750000 0.140343 C\n0.081545 0.612630 0.719949 Cl\n0.918455 0.387370 0.280051 Cl\n0.581545 0.387370 0.780051 Cl\n0.918455 0.112630 0.280051 Cl\n0.418455 0.612630 0.219949 Cl\n0.081545 0.887370 0.719949 Cl\n0.418455 0.887370 0.219949 Cl\n0.581545 0.112630 0.780051 Cl\n0.726867 0.612460 0.531444 Cl\n0.273133 0.387540 0.468556 Cl\n0.226867 0.387540 0.968556 Cl\n0.273133 0.112460 0.468556 Cl\n0.773133 0.612460 0.031444 Cl\n0.726867 0.887540 0.531444 Cl\n0.773133 0.887540 0.031444 Cl\n0.226867 0.112460 0.968556 Cl\n0.162726 0.750000 0.513373 Cl\n0.837274 0.250000 0.486627 Cl\n0.662726 0.250000 0.986627 Cl\n0.337274 0.750000 0.013373 Cl\n0.644775 0.750000 0.737641 Cl\n0.355225 0.250000 0.262359 Cl\n0.144775 0.250000 0.762359 Cl\n0.855225 0.750000 0.237641 Cl\n",
"nsites": 32,
"nelements": 2,
"elements": [
"C",
"Cl"
],
"chemical_system": "C-Cl",
"density": 1.8850143421322216,
"density_atomic": 0.03836056594504162,
"volume": 834.1899868173407,
"volume_molar": 15.698779753739283,
"formula_full": "C8 Cl24",
"formula_reduced": "CCl3",
"formula_anonymous": "AB3",
"energy": -136.86381648,
"energy_per_atom": -4.276994265,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.12781648,
"band_gap": 4.7139,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.608000Z",
"spacegroup": 62
},
{
"id": "mp-1223463",
"created_at": "2022-09-04T14:46:21.718109Z",
"structure_string": "K2 C2 N2 O2\n1.0\n-3.072944 3.087969 3.578679\n3.072944 -3.087969 3.578679\n3.072944 3.087969 -3.578679\nK C N O\n2 2 2 2\ndirect\n0.252622 0.000000 0.252622 K\n0.752622 0.500000 0.252622 K\n0.498533 0.747094 0.745627 C\n0.998533 0.252906 0.751440 C\n0.359913 0.610925 0.470837 N\n0.859913 0.389075 0.748988 N\n0.638933 0.889508 0.028441 O\n0.138933 0.110492 0.749425 O\n",
"nsites": 8,
"nelements": 4,
"elements": [
"K",
"C",
"N",
"O"
],
"chemical_system": "C-K-N-O",
"density": 1.9832181444681287,
"density_atomic": 0.05889516910119279,
"volume": 135.8345705104356,
"volume_molar": 10.225186296099853,
"formula_full": "K2 C2 N2 O2",
"formula_reduced": "KCNO",
"formula_anonymous": "ABCD",
"energy": -57.17713178,
"energy_per_atom": -7.1471414725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.08113178,
"band_gap": 4.6896,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:31.898000Z",
"spacegroup": 46
}
]
}