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=is_gap_direct&page=12125",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12123",
"results": [
{
"id": "mp-1021328",
"created_at": "2022-09-04T14:44:13.874988Z",
"structure_string": "H4 C1\n1.0\n-2.486764 2.486764 2.486764\n2.486764 -2.486764 2.486764\n2.486764 2.486764 -2.486764\nH C\n4 1\ndirect\n0.000000 0.000000 0.745600 H\n0.745600 0.000000 0.000000 H\n0.000000 0.745600 0.000000 H\n0.254400 0.254400 0.254400 H\n0.000000 0.000000 0.000000 C\n",
"nsites": 5,
"nelements": 2,
"elements": [
"H",
"C"
],
"chemical_system": "C-H",
"density": 0.4330682613662343,
"density_atomic": 0.08128423039662253,
"volume": 61.51254647553085,
"volume_molar": 7.4087442676337725,
"formula_full": "H4 C1",
"formula_reduced": "H4C",
"formula_anonymous": "AB4",
"energy": -24.07146417,
"energy_per_atom": -4.814292834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.07146417,
"band_gap": 7.6375,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002831,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:30.343000Z",
"spacegroup": 217
},
{
"id": "mp-18164",
"created_at": "2022-09-04T14:44:19.828391Z",
"structure_string": "Tb12 S12 N4\n1.0\n3.851337 0.000000 0.000000\n0.000000 12.012232 0.000000\n0.000000 0.000000 12.976698\nTb S N\n12 12 4\ndirect\n0.250000 0.548263 0.642465 Tb\n0.750000 0.451737 0.357535 Tb\n0.250000 0.048263 0.857535 Tb\n0.750000 0.951737 0.142465 Tb\n0.250000 0.711407 0.359638 Tb\n0.750000 0.288593 0.640362 Tb\n0.250000 0.211407 0.140362 Tb\n0.750000 0.788593 0.859638 Tb\n0.250000 0.065384 0.367480 Tb\n0.750000 0.934616 0.632520 Tb\n0.250000 0.565384 0.132520 Tb\n0.750000 0.434616 0.867480 Tb\n0.750000 0.723657 0.192137 S\n0.750000 0.906170 0.400268 S\n0.250000 0.593830 0.900268 S\n0.250000 0.093830 0.599732 S\n0.250000 0.866866 0.990351 S\n0.750000 0.133134 0.009649 S\n0.250000 0.366866 0.509649 S\n0.750000 0.633134 0.490351 S\n0.250000 0.276343 0.807863 S\n0.750000 0.223657 0.307863 S\n0.250000 0.776343 0.692137 S\n0.750000 0.406170 0.099732 S\n0.750000 0.965765 0.798640 N\n0.250000 0.534235 0.298640 N\n0.750000 0.465765 0.701360 N\n0.250000 0.034235 0.201360 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tb",
"S",
"N"
],
"chemical_system": "N-S-Tb",
"density": 6.49428430237249,
"density_atomic": 0.04664000629070293,
"volume": 600.3429722002724,
"volume_molar": 12.911963867381454,
"formula_full": "Tb12 S12 N4",
"formula_reduced": "Tb3S3N",
"formula_anonymous": "AB3C3",
"energy": -201.549726,
"energy_per_atom": -7.1982045,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.069726,
"band_gap": 1.4093999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004503,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.837000Z",
"spacegroup": 62
},
{
"id": "mp-1111671",
"created_at": "2022-09-04T14:43:54.709997Z",
"structure_string": "K2 Li1 In1 F6\n1.0\n0.000000 4.198727 4.198727\n4.198727 0.000000 4.198727\n4.198727 4.198727 0.000000\nK Li In F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.749378 0.250622 0.250622 F\n0.250622 0.250622 0.749378 F\n0.250622 0.749378 0.749378 F\n0.250622 0.749378 0.250622 F\n0.749378 0.250622 0.749378 F\n0.749378 0.749378 0.250622 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"In",
"F"
],
"chemical_system": "F-In-K-Li",
"density": 3.5214471012430115,
"density_atomic": 0.06754871485214854,
"volume": 148.04130651320492,
"volume_molar": 8.915255861168248,
"formula_full": "K2 Li1 In1 F6",
"formula_reduced": "K2LiInF6",
"formula_anonymous": "ABC2D6",
"energy": -48.61831121,
"energy_per_atom": -4.861831121,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.84631121,
"band_gap": 5.2984,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.990000Z",
"spacegroup": 225
},
{
"id": "mp-1227191",
"created_at": "2022-09-04T14:43:54.714699Z",
"structure_string": "Cd20 Si4 P8 O48\n1.0\n6.836313 0.000000 0.000000\n0.000000 10.322141 0.000000\n0.000000 0.000000 15.175658\nCd Si P O\n20 4 8 48\ndirect\n0.198208 0.717295 0.497559 Cd\n0.698208 0.782705 0.502441 Cd\n0.301792 0.282705 0.997559 Cd\n0.801792 0.217295 0.002441 Cd\n0.894082 0.560409 0.661718 Cd\n0.394082 0.939591 0.338282 Cd\n0.605918 0.439591 0.161718 Cd\n0.105918 0.060409 0.838282 Cd\n0.604699 0.448182 0.841430 Cd\n0.104699 0.051818 0.158570 Cd\n0.895301 0.551818 0.341430 Cd\n0.395301 0.948182 0.658570 Cd\n0.085232 0.660332 0.857966 Cd\n0.585232 0.839668 0.142034 Cd\n0.414768 0.339668 0.357966 Cd\n0.914768 0.160332 0.642034 Cd\n0.399086 0.336063 0.641458 Cd\n0.899086 0.163937 0.358542 Cd\n0.100914 0.663937 0.141458 Cd\n0.600914 0.836063 0.858542 Cd\n0.897806 0.867017 0.678504 Si\n0.397806 0.632983 0.321496 Si\n0.602194 0.132983 0.178504 Si\n0.102194 0.367017 0.821496 Si\n0.243409 0.087190 0.497773 P\n0.743409 0.412810 0.502227 P\n0.256591 0.912810 0.997773 P\n0.756591 0.587190 0.002227 P\n0.603904 0.131959 0.821595 P\n0.103904 0.368041 0.178405 P\n0.896096 0.868041 0.321595 P\n0.396096 0.631959 0.678405 P\n0.958444 0.762572 0.598755 O\n0.458444 0.737428 0.401245 O\n0.541556 0.237428 0.098755 O\n0.041556 0.262572 0.901245 O\n0.544234 0.229525 0.896320 O\n0.044234 0.270475 0.103680 O\n0.955766 0.770475 0.396320 O\n0.455766 0.729525 0.603680 O\n0.075711 0.972937 0.699463 O\n0.575711 0.527063 0.300537 O\n0.424289 0.027063 0.199463 O\n0.924289 0.472937 0.800537 O\n0.434472 0.032414 0.803067 O\n0.934472 0.467586 0.196933 O\n0.065528 0.967586 0.303067 O\n0.565528 0.532414 0.696933 O\n0.845744 0.777362 0.765186 O\n0.345744 0.722638 0.234814 O\n0.654256 0.222638 0.265186 O\n0.154256 0.277362 0.734814 O\n0.654260 0.214617 0.739546 O\n0.154260 0.285383 0.260454 O\n0.845740 0.785383 0.239546 O\n0.345740 0.714617 0.760454 O\n0.017797 0.109965 0.497775 O\n0.517797 0.390035 0.502225 O\n0.482203 0.890035 0.997775 O\n0.982203 0.609965 0.002225 O\n0.717872 0.955293 0.637082 O\n0.217872 0.544707 0.362918 O\n0.782128 0.044707 0.137082 O\n0.282128 0.455293 0.862918 O\n0.774168 0.047580 0.857965 O\n0.274168 0.452420 0.142035 O\n0.725832 0.952420 0.357965 O\n0.225832 0.547580 0.642035 O\n0.333280 0.144102 0.583169 O\n0.833280 0.355898 0.416831 O\n0.166720 0.855898 0.083169 O\n0.666720 0.644102 0.916831 O\n0.167882 0.857246 0.911207 O\n0.667882 0.642754 0.088793 O\n0.332118 0.142754 0.411207 O\n0.832118 0.357246 0.588793 O\n0.297201 0.940100 0.499649 O\n0.797201 0.559900 0.500351 O\n0.202799 0.059900 0.999649 O\n0.702799 0.440100 0.000351 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Cd",
"Si",
"P",
"O"
],
"chemical_system": "Cd-O-P-Si",
"density": 5.235448190787592,
"density_atomic": 0.0747051823973336,
"volume": 1070.876175290021,
"volume_molar": 8.061208830158675,
"formula_full": "Cd20 Si4 P8 O48",
"formula_reduced": "Cd5Si(PO6)2",
"formula_anonymous": "AB2C5D12",
"energy": -499.3483132900001,
"energy_per_atom": -6.241853916125001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -466.37231329,
"band_gap": 2.0401,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008461,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.395000Z",
"spacegroup": 19
},
{
"id": "mp-1032207",
"created_at": "2022-09-04T14:44:00.281211Z",
"structure_string": "Mg6 Cu1 Bi1 O8\n1.0\n8.982712 0.000000 0.000000\n0.000000 4.471643 0.000000\n0.000000 0.000000 4.471643\nMg Cu Bi O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.224550 -0.000000 0.500000 Mg\n0.775450 0.000000 0.500000 Mg\n0.224550 0.500000 0.000000 Mg\n0.775450 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Cu\n0.500000 0.000000 -0.000000 Bi\n0.240519 0.000000 0.000000 O\n0.759481 -0.000000 -0.000000 O\n0.251464 0.500000 0.500000 O\n0.748536 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Mg",
"Cu",
"Bi",
"O"
],
"chemical_system": "Bi-Cu-Mg-O",
"density": 5.051025877454021,
"density_atomic": 0.08907960024846252,
"volume": 179.61463629576798,
"volume_molar": 6.7604038895582494,
"formula_full": "Mg6 Cu1 Bi1 O8",
"formula_reduced": "Mg6CuBiO8",
"formula_anonymous": "ABC6D8",
"energy": -94.8174508,
"energy_per_atom": -5.926090675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.3214508,
"band_gap": 1.4516,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.988000Z",
"spacegroup": 123
},
{
"id": "mp-600167",
"created_at": "2022-09-04T14:44:01.800193Z",
"structure_string": "Cu4 H24 C16 O32\n1.0\n7.963854 0.000000 0.000000\n0.000000 8.558299 0.000000\n0.000000 0.000000 12.447313\nCu H C O\n4 24 16 32\ndirect\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.101120 0.122088 0.768443 H\n0.195626 0.795831 0.556587 H\n0.898880 0.877912 0.231557 H\n0.117448 0.023884 0.387204 H\n0.101120 0.377912 0.268443 H\n0.898880 0.622088 0.731557 H\n0.601120 0.377912 0.231557 H\n0.117448 0.476116 0.887204 H\n0.695626 0.795831 0.943413 H\n0.382552 0.523884 0.387204 H\n0.304374 0.204169 0.056587 H\n0.804374 0.295831 0.943413 H\n0.398880 0.877912 0.268443 H\n0.617448 0.023884 0.112796 H\n0.882552 0.523884 0.112796 H\n0.882552 0.976116 0.612796 H\n0.195626 0.704169 0.056587 H\n0.304374 0.295831 0.556587 H\n0.398880 0.622088 0.768443 H\n0.601120 0.122088 0.731557 H\n0.695626 0.704169 0.443413 H\n0.804374 0.204169 0.443413 H\n0.382552 0.976116 0.887204 H\n0.617448 0.476116 0.612796 H\n0.003856 0.546741 0.757201 C\n0.767933 0.737224 0.007092 C\n0.503856 0.953259 0.242799 C\n0.996144 0.453259 0.242799 C\n0.996144 0.046741 0.742799 C\n0.267933 0.737224 0.492908 C\n0.732067 0.237224 0.007092 C\n0.232067 0.237224 0.492908 C\n0.732067 0.262776 0.507092 C\n0.232067 0.262776 0.992908 C\n0.496144 0.453259 0.257201 C\n0.003856 0.953259 0.257201 C\n0.503856 0.546741 0.742799 C\n0.496144 0.046741 0.757201 C\n0.767933 0.762776 0.507092 C\n0.267933 0.762776 0.992908 C\n0.406427 0.976984 0.692879 O\n0.400169 0.799745 0.456182 O\n0.406427 0.523016 0.192879 O\n0.020239 0.543575 0.863194 O\n0.593573 0.023016 0.307121 O\n0.520239 0.956425 0.136806 O\n0.479761 0.456425 0.363194 O\n0.099831 0.299745 0.456182 O\n0.020239 0.956425 0.363194 O\n0.283275 0.393930 0.956462 O\n0.283275 0.106070 0.456462 O\n0.479761 0.043575 0.863194 O\n0.520239 0.543575 0.636806 O\n0.906427 0.523016 0.307121 O\n0.979761 0.043575 0.636806 O\n0.979761 0.456425 0.136806 O\n0.599831 0.200255 0.543818 O\n0.906427 0.976984 0.807121 O\n0.593573 0.476984 0.807121 O\n0.099831 0.200255 0.956182 O\n0.900169 0.700255 0.543818 O\n0.900169 0.799745 0.043818 O\n0.783275 0.393930 0.543538 O\n0.716725 0.606070 0.043538 O\n0.400169 0.700255 0.956182 O\n0.599831 0.299745 0.043818 O\n0.093573 0.023016 0.192879 O\n0.216725 0.893930 0.956462 O\n0.716725 0.893930 0.543538 O\n0.093573 0.476984 0.692879 O\n0.783275 0.106070 0.043538 O\n0.216725 0.606070 0.456462 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Cu-H-O",
"density": 1.9231229088231245,
"density_atomic": 0.08958333720142869,
"volume": 848.3720563916203,
"volume_molar": 6.722389395317099,
"formula_full": "Cu4 H24 C16 O32",
"formula_reduced": "CuH6(CO2)4",
"formula_anonymous": "AB4C6D8",
"energy": -489.79432317,
"energy_per_atom": -6.444662146973684,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -467.81032317,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0014061,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.411000Z",
"spacegroup": 61
},
{
"id": "mp-1218374",
"created_at": "2022-09-04T14:44:00.354475Z",
"structure_string": "Sr3 Mg1 O4\n1.0\n3.506967 0.000000 0.000000\n0.000000 5.075761 0.000000\n0.000000 0.000000 7.117691\nSr Mg O\n3 1 4\ndirect\n0.500000 0.500000 0.238859 Sr\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.761141 Sr\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.781966 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.218034 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sr",
"density": 4.602410793568205,
"density_atomic": 0.06314195337154746,
"volume": 126.69864603214664,
"volume_molar": 9.537463506337533,
"formula_full": "Sr3 Mg1 O4",
"formula_reduced": "Sr3MgO4",
"formula_anonymous": "AB3C4",
"energy": -49.6810016,
"energy_per_atom": -6.2101252,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.9330016,
"band_gap": 2.9413,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003601,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.982000Z",
"spacegroup": 47
},
{
"id": "mp-1027391",
"created_at": "2022-09-04T14:43:57.572221Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.610105 -2.788784 0.000000\n1.610105 2.788784 0.000000\n0.000000 0.000000 36.375266\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093910 Mo\n0.333333 0.666667 0.281798 Mo\n0.000000 0.000000 0.469670 W\n0.333333 0.666667 0.657542 W\n0.000000 0.000000 0.328801 Se\n0.000000 0.000000 0.234779 Se\n0.000000 0.000000 0.700497 S\n0.333333 0.666667 0.051110 S\n0.333333 0.666667 0.426739 S\n0.333333 0.666667 0.136711 S\n0.333333 0.666667 0.512608 S\n0.000000 0.000000 0.614583 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.625122000937525,
"density_atomic": 0.03673465756397386,
"volume": 326.6669895888332,
"volume_molar": 16.393621607911737,
"formula_full": "Mo2 W2 Se2 S6",
"formula_reduced": "MoWSeS3",
"formula_anonymous": "ABCD3",
"energy": -92.77343014,
"energy_per_atom": -7.7311191783333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.81143014,
"band_gap": 0.8227000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.621000Z",
"spacegroup": 156
},
{
"id": "mp-1523336",
"created_at": "2022-09-04T14:44:04.913392Z",
"structure_string": "Ba1 Eu1 Gd1 Sb1 O6\n1.0\n-0.000000 -4.250088 -4.250088\n4.250088 -0.000000 -4.250088\n4.250088 -4.250088 0.000000\nBa Eu Gd 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 Gd\n0.500000 0.500000 0.500000 Sb\n0.735487 0.264513 0.264513 O\n0.264513 0.735487 0.735487 O\n0.735487 0.264513 0.735487 O\n0.264513 0.735487 0.264513 O\n0.735487 0.735487 0.264513 O\n0.264513 0.264513 0.735487 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Gd",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-Gd-O-Sb",
"density": 7.184356708566877,
"density_atomic": 0.06512927400286612,
"volume": 153.54078719747332,
"volume_molar": 9.246442329043902,
"formula_full": "Ba1 Eu1 Gd1 Sb1 O6",
"formula_reduced": "BaEuGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -90.08345781,
"energy_per_atom": -9.008345781,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.96145781000001,
"band_gap": 0.6533999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.846000Z",
"spacegroup": 216
},
{
"id": "mp-1246264",
"created_at": "2022-09-04T14:43:57.606136Z",
"structure_string": "Zn4 Pb4 N8\n1.0\n6.094924 0.000000 0.000000\n0.000000 6.976133 0.000000\n0.000000 0.000000 5.701946\nZn Pb N\n4 4 8\ndirect\n0.581724 0.874628 0.998759 Zn\n0.418276 0.125372 0.498759 Zn\n0.918276 0.374628 0.498759 Zn\n0.081724 0.625372 0.998759 Zn\n0.592153 0.375994 0.999411 Pb\n0.407847 0.624006 0.499411 Pb\n0.907847 0.875994 0.499411 Pb\n0.092153 0.124006 0.999411 Pb\n0.592806 0.363658 0.390717 N\n0.407194 0.636342 0.890717 N\n0.907194 0.863658 0.890717 N\n0.092806 0.136342 0.390717 N\n0.569984 0.886433 0.361113 N\n0.430016 0.113567 0.861113 N\n0.930016 0.386433 0.861113 N\n0.069984 0.613567 0.361113 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zn",
"Pb",
"N"
],
"chemical_system": "N-Pb-Zn",
"density": 8.236150614768608,
"density_atomic": 0.06599542594276081,
"volume": 242.44104453355797,
"volume_molar": 9.125088101140717,
"formula_full": "Zn4 Pb4 N8",
"formula_reduced": "ZnPbN2",
"formula_anonymous": "ABC2",
"energy": -81.88338756,
"energy_per_atom": -5.1177117225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.99538756,
"band_gap": 0.0574000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.211000Z",
"spacegroup": 33
},
{
"id": "mp-16795",
"created_at": "2022-09-04T14:43:59.014481Z",
"structure_string": "Ca4 Al4 F20\n1.0\n9.969716 0.000000 0.000000\n0.000000 5.420033 0.000000\n0.000000 2.525947 6.979278\nCa Al F\n4 4 20\ndirect\n0.981876 0.473433 0.254481 Ca\n0.481876 0.526567 0.245519 Ca\n0.018124 0.526567 0.745519 Ca\n0.518124 0.473433 0.754481 Ca\n0.752531 0.102031 0.600130 Al\n0.252531 0.897969 0.899870 Al\n0.247469 0.897969 0.399870 Al\n0.747469 0.102031 0.100130 Al\n0.618991 0.348411 0.512208 F\n0.118991 0.651589 0.987792 F\n0.381009 0.651589 0.487792 F\n0.881009 0.348411 0.012208 F\n0.784475 0.135037 0.341354 F\n0.284475 0.864963 0.158646 F\n0.215525 0.864963 0.658646 F\n0.715525 0.135037 0.841354 F\n0.388025 0.119840 0.818398 F\n0.888025 0.880160 0.681602 F\n0.611975 0.880160 0.181602 F\n0.111975 0.119840 0.318398 F\n0.635504 0.843469 0.641289 F\n0.135504 0.156531 0.858711 F\n0.364496 0.156531 0.358711 F\n0.864496 0.843469 0.141289 F\n0.375552 0.625740 0.944558 F\n0.875552 0.374260 0.555442 F\n0.624448 0.374260 0.055442 F\n0.124448 0.625740 0.444558 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"Al",
"F"
],
"chemical_system": "Al-Ca-F",
"density": 2.854086130383911,
"density_atomic": 0.07424424854602864,
"volume": 377.13359012100517,
"volume_molar": 8.111255589402994,
"formula_full": "Ca4 Al4 F20",
"formula_reduced": "CaAlF5",
"formula_anonymous": "ABC5",
"energy": -174.14251616,
"energy_per_atom": -6.219375577142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.90251616,
"band_gap": 6.8943,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.394000Z",
"spacegroup": 14
},
{
"id": "mp-562662",
"created_at": "2022-09-04T14:43:57.628482Z",
"structure_string": "Ba8 Co4 C8 O24 F8\n1.0\n6.749409 0.000000 0.000000\n0.000000 9.088334 0.000000\n0.000000 0.000000 11.704113\nBa Co C O F\n8 4 8 24 8\ndirect\n0.985429 0.891404 0.325075 Ba\n0.514571 0.391404 0.674925 Ba\n0.514571 0.891404 0.825075 Ba\n0.985429 0.391404 0.174925 Ba\n0.485429 0.608596 0.325075 Ba\n0.014571 0.608596 0.825075 Ba\n0.014571 0.108596 0.674925 Ba\n0.485429 0.108596 0.174925 Ba\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.747856 0.259779 0.412162 C\n0.747856 0.759779 0.087838 C\n0.247856 0.240221 0.412162 C\n0.252144 0.740221 0.587838 C\n0.752144 0.759779 0.587838 C\n0.247856 0.740221 0.087838 C\n0.252144 0.240221 0.912162 C\n0.752144 0.259779 0.912162 C\n0.803903 0.687416 0.176536 O\n0.174001 0.804337 0.998389 O\n0.265608 0.095802 0.413013 O\n0.674001 0.195663 0.501611 O\n0.734392 0.404198 0.913013 O\n0.234392 0.095802 0.913013 O\n0.234392 0.595802 0.586987 O\n0.765608 0.904198 0.086987 O\n0.803903 0.187416 0.323464 O\n0.325999 0.304337 0.001611 O\n0.734392 0.904198 0.586987 O\n0.196097 0.812584 0.676536 O\n0.825999 0.695663 0.498389 O\n0.196097 0.312584 0.823464 O\n0.825999 0.195663 0.001611 O\n0.696097 0.687416 0.676536 O\n0.265608 0.595802 0.086987 O\n0.303903 0.812584 0.176536 O\n0.174001 0.304337 0.501611 O\n0.674001 0.695663 0.998389 O\n0.325999 0.804337 0.498389 O\n0.303903 0.312584 0.323464 O\n0.696097 0.187416 0.823464 O\n0.765608 0.404198 0.413013 O\n0.094165 0.591645 0.344248 F\n0.594165 0.908355 0.344248 F\n0.094165 0.091645 0.155752 F\n0.905835 0.908355 0.844248 F\n0.405835 0.091645 0.655752 F\n0.905835 0.408355 0.655752 F\n0.405835 0.591645 0.844248 F\n0.594165 0.408355 0.155752 F\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Ba",
"Co",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-Co-F-O",
"density": 4.548142076263795,
"density_atomic": 0.0724293874118538,
"volume": 717.9406295998808,
"volume_molar": 8.314499093795202,
"formula_full": "Ba8 Co4 C8 O24 F8",
"formula_reduced": "Ba2CoC2(O3F)2",
"formula_anonymous": "AB2C2D2E6",
"energy": -388.29790576,
"energy_per_atom": -7.467267418461538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.56190576,
"band_gap": 2.966600000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.832000Z",
"spacegroup": 61
}
]
}