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_theoretical&page=10",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=8",
"results": [
{
"id": "mp-28085",
"created_at": "2022-09-04T14:44:11.627553Z",
"structure_string": "K4 As8 F28\n1.0\n7.467767 0.000000 0.000000\n0.000000 8.967457 0.000000\n0.000000 3.898109 10.413362\nK As F\n4 8 28\ndirect\n0.654794 0.276486 0.078053 K\n0.154794 0.223514 0.921947 K\n0.345206 0.723514 0.921947 K\n0.845206 0.776486 0.078053 K\n0.180719 0.340076 0.225628 As\n0.680719 0.159924 0.774372 As\n0.819281 0.659924 0.774372 As\n0.319281 0.840076 0.225628 As\n0.670350 0.371265 0.403639 As\n0.170350 0.128735 0.596361 As\n0.329650 0.628735 0.596361 As\n0.829650 0.871265 0.403639 As\n0.005826 0.303628 0.366334 F\n0.505826 0.196372 0.633666 F\n0.994174 0.696372 0.633666 F\n0.494174 0.803628 0.366334 F\n0.125937 0.548469 0.177110 F\n0.625937 0.951531 0.822890 F\n0.874063 0.451531 0.822890 F\n0.374063 0.048469 0.177110 F\n0.004815 0.293519 0.132962 F\n0.504815 0.206481 0.867038 F\n0.995185 0.706481 0.867038 F\n0.495185 0.793519 0.132962 F\n0.060356 0.933568 0.390196 F\n0.560356 0.566432 0.609804 F\n0.939644 0.066432 0.609804 F\n0.439644 0.433568 0.390196 F\n0.878710 0.694482 0.371262 F\n0.378710 0.805518 0.628738 F\n0.121290 0.305518 0.628738 F\n0.621290 0.194482 0.371262 F\n0.797744 0.982066 0.235970 F\n0.297744 0.517934 0.764030 F\n0.202256 0.017934 0.764030 F\n0.702256 0.482066 0.235970 F\n0.179699 0.900407 0.066262 F\n0.679699 0.599593 0.933738 F\n0.820301 0.099593 0.933738 F\n0.320301 0.400407 0.066262 F\n",
"nsites": 40,
"nelements": 3,
"elements": [
"K",
"As",
"F"
],
"chemical_system": "As-F-K",
"density": 3.066337436152921,
"density_atomic": 0.05735997630446205,
"volume": 697.3503578119223,
"volume_molar": 10.498855034449404,
"formula_full": "K4 As8 F28",
"formula_reduced": "KAs2F7",
"formula_anonymous": "AB2C7",
"energy": -200.47715017,
"energy_per_atom": -5.0119287542499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.54115017,
"band_gap": 4.6947,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002073,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.822000Z",
"spacegroup": 14
},
{
"id": "mp-1190755",
"created_at": "2022-09-04T14:44:11.870935Z",
"structure_string": "Y4 B16 W4\n1.0\n6.046835 0.000000 0.000000\n0.000000 11.685573 0.000000\n0.000000 0.000000 3.630587\nY B W\n4 16 4\ndirect\n0.626886 0.350198 0.000000 Y\n0.373114 0.649802 0.000000 Y\n0.126886 0.149802 0.000000 Y\n0.873114 0.850198 0.000000 Y\n0.786542 0.186444 0.500000 B\n0.213458 0.813556 0.500000 B\n0.286542 0.313556 0.500000 B\n0.713458 0.686444 0.500000 B\n0.866429 0.032175 0.500000 B\n0.133571 0.967825 0.500000 B\n0.366429 0.467825 0.500000 B\n0.633571 0.532175 0.500000 B\n0.886044 0.452819 0.500000 B\n0.113956 0.547181 0.500000 B\n0.386044 0.047181 0.500000 B\n0.613956 0.952819 0.500000 B\n0.975856 0.306931 0.500000 B\n0.024144 0.693069 0.500000 B\n0.475856 0.193069 0.500000 B\n0.524144 0.806931 0.500000 B\n0.630477 0.084226 0.000000 W\n0.369523 0.915774 0.000000 W\n0.130477 0.415774 0.000000 W\n0.869523 0.584226 0.000000 W\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Y",
"B",
"W"
],
"chemical_system": "B-W-Y",
"density": 8.181392763732745,
"density_atomic": 0.0935526863025578,
"volume": 256.53993432515495,
"volume_molar": 6.437164979446828,
"formula_full": "Y4 B16 W4",
"formula_reduced": "YB4W",
"formula_anonymous": "ABC4",
"energy": -198.64349139,
"energy_per_atom": -8.27681214125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.64349139,
"band_gap": 0.569,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.039236,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.773000Z",
"spacegroup": 55
},
{
"id": "mp-1915",
"created_at": "2022-09-04T14:44:12.434364Z",
"structure_string": "Fe4 B2\n1.0\n-2.531907 2.531907 2.118181\n2.531907 -2.531907 2.118181\n2.531907 2.531907 -2.118181\nFe B\n4 2\ndirect\n0.666149 0.166149 0.832297 Fe\n0.333851 0.833851 0.167703 Fe\n0.833851 0.666149 0.500000 Fe\n0.166149 0.333851 0.500000 Fe\n0.750000 0.750000 0.000000 B\n0.250000 0.250000 0.000000 B\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Fe",
"B"
],
"chemical_system": "B-Fe",
"density": 7.490316494309652,
"density_atomic": 0.11046703361100087,
"volume": 54.314846736343334,
"volume_molar": 5.451527540068104,
"formula_full": "Fe4 B2",
"formula_reduced": "Fe2B",
"formula_anonymous": "AB2",
"energy": -49.08380326,
"energy_per_atom": -8.180633876666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.08380326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.3848626,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.297000Z",
"spacegroup": 140
},
{
"id": "mp-1199678",
"created_at": "2022-09-04T14:44:11.681212Z",
"structure_string": "Cs4 P8 Pd6 O28\n1.0\n3.872181 -7.334461 0.000000\n3.872181 7.334461 0.000000\n0.000000 0.000000 14.636332\nCs P Pd O\n4 8 6 28\ndirect\n0.933458 0.066542 0.089785 Cs\n0.066542 0.933458 0.589785 Cs\n0.782415 0.217585 0.824936 Cs\n0.217585 0.782415 0.324936 Cs\n0.302889 0.328260 0.294566 P\n0.671740 0.697111 0.294566 P\n0.697111 0.671740 0.794566 P\n0.328260 0.302889 0.794566 P\n0.598068 0.032282 0.550917 P\n0.967718 0.401932 0.550917 P\n0.401932 0.967718 0.050917 P\n0.032282 0.598068 0.050917 P\n0.888835 0.111165 0.395596 Pd\n0.111165 0.888835 0.895596 Pd\n0.620606 0.379394 0.161822 Pd\n0.379394 0.620606 0.661822 Pd\n0.625941 0.374059 0.433574 Pd\n0.374059 0.625941 0.933574 Pd\n0.433781 0.566219 0.302766 O\n0.566219 0.433781 0.802766 O\n0.356501 0.247732 0.374846 O\n0.752268 0.643499 0.374846 O\n0.643499 0.752268 0.874846 O\n0.247732 0.356501 0.874846 O\n0.341698 0.277220 0.199136 O\n0.722780 0.658302 0.199136 O\n0.658302 0.722780 0.699136 O\n0.277220 0.341698 0.699136 O\n0.091265 0.268156 0.296479 O\n0.731844 0.908735 0.296479 O\n0.908735 0.731844 0.796479 O\n0.268156 0.091265 0.796479 O\n0.780787 0.219213 0.605515 O\n0.219213 0.780787 0.105515 O\n0.462467 0.895084 0.625990 O\n0.104916 0.537533 0.625990 O\n0.537533 0.104916 0.125990 O\n0.895084 0.462467 0.125990 O\n0.494183 0.109303 0.497456 O\n0.890697 0.505817 0.497456 O\n0.505817 0.890697 0.997456 O\n0.109303 0.494183 0.997456 O\n0.681500 0.943207 0.491040 O\n0.056793 0.318500 0.491040 O\n0.318500 0.056793 0.991040 O\n0.943207 0.681500 0.991040 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Cs",
"P",
"Pd",
"O"
],
"chemical_system": "Cs-O-P-Pd",
"density": 3.726961242911482,
"density_atomic": 0.055331409135990293,
"volume": 831.3542112571885,
"volume_molar": 10.883765394803401,
"formula_full": "Cs4 P8 Pd6 O28",
"formula_reduced": "Cs2P4Pd3O14",
"formula_anonymous": "A2B3C4D14",
"energy": -317.21534726,
"energy_per_atom": -6.89598581,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -297.97934726,
"band_gap": 1.3628,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.403000Z",
"spacegroup": 36
},
{
"id": "mp-6267",
"created_at": "2022-09-04T14:44:11.819046Z",
"structure_string": "La3 Si3 B3 O15\n1.0\n3.441535 -5.960914 0.000000\n3.441535 5.960914 0.000000\n0.000000 0.000000 6.849922\nLa Si B O\n3 3 3 15\ndirect\n0.398902 0.398902 0.000000 La\n0.000000 0.601098 0.666667 La\n0.601098 0.000000 0.333333 La\n0.417401 0.417401 0.500000 Si\n0.000000 0.582599 0.166667 Si\n0.582599 0.000000 0.833333 Si\n0.891804 0.891804 0.000000 B\n0.000000 0.108196 0.666667 B\n0.108196 0.000000 0.333333 B\n0.394030 0.862298 0.669043 O\n0.137702 0.531732 0.002377 O\n0.468268 0.605970 0.335710 O\n0.038837 0.000000 0.833333 O\n0.000000 0.038837 0.166667 O\n0.961163 0.961163 0.500000 O\n0.847352 0.656077 0.027812 O\n0.343923 0.191275 0.361145 O\n0.808725 0.152648 0.694479 O\n0.191275 0.343923 0.638855 O\n0.152648 0.808725 0.305521 O\n0.656077 0.847352 0.972188 O\n0.862298 0.394030 0.330957 O\n0.605970 0.468268 0.664290 O\n0.531732 0.137702 0.997623 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"La",
"Si",
"B",
"O"
],
"chemical_system": "B-La-O-Si",
"density": 4.56952293409026,
"density_atomic": 0.08539463233588401,
"volume": 281.04810974067357,
"volume_molar": 7.052130321626098,
"formula_full": "La3 Si3 B3 O15",
"formula_reduced": "LaSiBO5",
"formula_anonymous": "ABCD5",
"energy": -207.85543784000004,
"energy_per_atom": -8.660643243333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.55043784000003,
"band_gap": 4.142500000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001497,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.034000Z",
"spacegroup": 152
},
{
"id": "mp-1195773",
"created_at": "2022-09-04T14:44:11.367078Z",
"structure_string": "Ba6 As8 H4 O28\n1.0\n4.294138 6.080046 0.000000\n-4.294138 6.080046 0.000000\n0.000000 4.030908 14.012836\nBa As H O\n6 8 4 28\ndirect\n0.382151 0.617849 0.750000 Ba\n0.617849 0.382151 0.250000 Ba\n0.223207 0.232841 0.046217 Ba\n0.767159 0.776793 0.453783 Ba\n0.776793 0.767159 0.953783 Ba\n0.232841 0.223207 0.546217 Ba\n0.737817 0.293934 0.960496 As\n0.706066 0.262183 0.539504 As\n0.262183 0.706066 0.039504 As\n0.293934 0.737817 0.460496 As\n0.122544 0.200764 0.805403 As\n0.799236 0.877456 0.694597 As\n0.877456 0.799236 0.194597 As\n0.200764 0.122544 0.305403 As\n0.969329 0.496481 0.725741 H\n0.503519 0.030671 0.774259 H\n0.030671 0.503519 0.274259 H\n0.496481 0.969329 0.225741 H\n0.945738 0.122193 0.893375 O\n0.877807 0.054262 0.606625 O\n0.054262 0.877807 0.106625 O\n0.122193 0.945738 0.393375 O\n0.998001 0.361477 0.713961 O\n0.638523 0.001999 0.786039 O\n0.001999 0.638523 0.286039 O\n0.361477 0.998001 0.213961 O\n0.611229 0.134165 0.007238 O\n0.865835 0.388771 0.492762 O\n0.388771 0.865835 0.992762 O\n0.134165 0.611229 0.507238 O\n0.644560 0.491111 0.881578 O\n0.508889 0.355440 0.618422 O\n0.355440 0.508889 0.118422 O\n0.491111 0.644560 0.381578 O\n0.833891 0.360330 0.038622 O\n0.639670 0.166109 0.461378 O\n0.166109 0.639670 0.961378 O\n0.360330 0.833891 0.538622 O\n0.226512 0.321515 0.851778 O\n0.678485 0.773488 0.648222 O\n0.773488 0.678485 0.148222 O\n0.321515 0.226512 0.351778 O\n0.271834 0.016369 0.750199 O\n0.983631 0.728166 0.749801 O\n0.728166 0.983631 0.249801 O\n0.016369 0.271834 0.250199 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Ba",
"As",
"H",
"O"
],
"chemical_system": "As-Ba-H-O",
"density": 4.255910413829622,
"density_atomic": 0.06286644965965654,
"volume": 731.7098428340181,
"volume_molar": 9.579260150052031,
"formula_full": "Ba6 As8 H4 O28",
"formula_reduced": "Ba3As4(HO7)2",
"formula_anonymous": "A2B3C4D14",
"energy": -303.05850945,
"energy_per_atom": -6.588228466304347,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.82250945,
"band_gap": 3.5121,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001978,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.067000Z",
"spacegroup": 15
},
{
"id": "mp-1105593",
"created_at": "2022-09-04T14:44:11.367966Z",
"structure_string": "Y6 Pd1 Br10\n1.0\n7.364830 0.000000 0.000000\n-2.452476 8.906805 0.000000\n-1.136745 -3.316741 8.591192\nY Pd Br\n6 1 10\ndirect\n0.365767 0.138488 0.180704 Y\n0.634233 0.861512 0.819296 Y\n0.874781 0.955580 0.250468 Y\n0.125219 0.044420 0.749532 Y\n0.026815 0.696640 0.903916 Y\n0.973185 0.303360 0.096084 Y\n0.000000 0.000000 0.000000 Pd\n0.914183 0.628980 0.173583 Br\n0.085817 0.371020 0.826417 Br\n0.254544 0.085154 0.461657 Br\n0.745456 0.914846 0.538343 Br\n0.451974 0.823339 0.086074 Br\n0.548026 0.176661 0.913926 Br\n0.358043 0.458258 0.274316 Br\n0.641957 0.541742 0.725684 Br\n0.786941 0.259970 0.349650 Br\n0.213059 0.740030 0.650350 Br\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Y",
"Pd",
"Br"
],
"chemical_system": "Br-Pd-Y",
"density": 4.239748891369689,
"density_atomic": 0.030165520650879706,
"volume": 563.5573208481729,
"volume_molar": 19.96365595574224,
"formula_full": "Y6 Pd1 Br10",
"formula_reduced": "Y6PdBr10",
"formula_anonymous": "AB6C10",
"energy": -92.84713124,
"energy_per_atom": -5.461595955294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.50713124,
"band_gap": 0.2818,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000743,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.691000Z",
"spacegroup": 2
},
{
"id": "mp-649722",
"created_at": "2022-09-04T14:44:11.166274Z",
"structure_string": "Na8 Al8 Si8 O32\n1.0\n4.869113 -8.433551 0.000000\n4.869113 8.433551 0.000000\n0.000000 0.000000 9.732625\nNa Al Si O\n8 8 8 32\ndirect\n0.000000 0.000000 0.013812 Na\n0.000000 0.000000 0.513812 Na\n0.020836 0.436951 0.988282 Na\n0.583886 0.020836 0.488282 Na\n0.436951 0.416114 0.488282 Na\n0.563049 0.583886 0.988282 Na\n0.416114 0.979164 0.988282 Na\n0.979164 0.563049 0.488282 Na\n0.333333 0.666667 0.170575 Al\n0.666667 0.333333 0.670575 Al\n0.084861 0.325536 0.683000 Al\n0.759325 0.084861 0.183000 Al\n0.325536 0.240675 0.183000 Al\n0.674464 0.759325 0.683000 Al\n0.240675 0.915139 0.683000 Al\n0.915139 0.674464 0.183000 Al\n0.333333 0.666667 0.823655 Si\n0.666667 0.333333 0.323655 Si\n0.119646 0.310956 0.254267 Si\n0.808690 0.119646 0.754267 Si\n0.310956 0.191310 0.754267 Si\n0.689044 0.808690 0.254267 Si\n0.191310 0.880354 0.254267 Si\n0.880354 0.689044 0.754267 Si\n0.333333 0.666667 0.990869 O\n0.666667 0.333333 0.490869 O\n0.083370 0.394555 0.509649 O\n0.688815 0.083370 0.009649 O\n0.394555 0.311185 0.009649 O\n0.605445 0.688815 0.509649 O\n0.311185 0.916630 0.509649 O\n0.916630 0.605445 0.009649 O\n0.175308 0.503219 0.775054 O\n0.672089 0.175308 0.275054 O\n0.503219 0.327911 0.275054 O\n0.496781 0.672089 0.775054 O\n0.327911 0.824692 0.775054 O\n0.824692 0.496781 0.275054 O\n0.161951 0.492664 0.221407 O\n0.669287 0.161951 0.721407 O\n0.492664 0.330713 0.721407 O\n0.507336 0.669287 0.221407 O\n0.330713 0.838049 0.221407 O\n0.838049 0.507336 0.721407 O\n0.024189 0.256758 0.412944 O\n0.767430 0.024189 0.912944 O\n0.256758 0.232570 0.912944 O\n0.743242 0.767430 0.412944 O\n0.232570 0.975811 0.412944 O\n0.975811 0.743242 0.912944 O\n0.190827 0.223017 0.655761 O\n0.967810 0.190827 0.155761 O\n0.223017 0.032190 0.155761 O\n0.776983 0.967810 0.655761 O\n0.032190 0.809173 0.655761 O\n0.809173 0.776983 0.155761 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Na",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Na-O-Si",
"density": 2.3608776653781915,
"density_atomic": 0.07005960944541617,
"volume": 799.3193288299717,
"volume_molar": 8.5957384114336,
"formula_full": "Na8 Al8 Si8 O32",
"formula_reduced": "NaAlSiO4",
"formula_anonymous": "ABCD4",
"energy": -372.51230841,
"energy_per_atom": -6.652005507321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -357.63230841,
"band_gap": 2.7958000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.4e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.905000Z",
"spacegroup": 173
},
{
"id": "mp-1193841",
"created_at": "2022-09-04T14:44:11.078715Z",
"structure_string": "Rb6 S4 O16\n1.0\n3.004968 7.711468 0.000000\n-3.004968 7.711468 0.000000\n0.000000 2.240202 9.997298\nRb S O\n6 4 16\ndirect\n0.246298 0.753702 0.750000 Rb\n0.753702 0.246298 0.250000 Rb\n0.537970 0.083362 0.651119 Rb\n0.916638 0.462030 0.848881 Rb\n0.462030 0.916638 0.348881 Rb\n0.083362 0.537970 0.151119 Rb\n0.102061 0.670309 0.464819 S\n0.329691 0.897939 0.035181 S\n0.897939 0.329691 0.535181 S\n0.670309 0.102061 0.964819 S\n0.873032 0.821791 0.404549 O\n0.178209 0.126968 0.095451 O\n0.126968 0.178209 0.595451 O\n0.821791 0.873032 0.904549 O\n0.174436 0.797585 0.440839 O\n0.202415 0.825564 0.059161 O\n0.825564 0.202415 0.559161 O\n0.797585 0.174436 0.940839 O\n0.078138 0.618145 0.610564 O\n0.381855 0.921862 0.889436 O\n0.921862 0.381855 0.389436 O\n0.618145 0.078138 0.110564 O\n0.303161 0.443400 0.396470 O\n0.556600 0.696839 0.103530 O\n0.696839 0.556600 0.603530 O\n0.443400 0.303161 0.896470 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Rb",
"S",
"O"
],
"chemical_system": "O-Rb-S",
"density": 3.2149904560880254,
"density_atomic": 0.05611562472917518,
"volume": 463.3290661109274,
"volume_molar": 10.731664824305193,
"formula_full": "Rb6 S4 O16",
"formula_reduced": "Rb3(SO4)2",
"formula_anonymous": "A2B3C8",
"energy": -156.33725596,
"energy_per_atom": -6.0129713830769225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.34525596,
"band_gap": 0.347,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9979207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:33.349000Z",
"spacegroup": 15
},
{
"id": "mp-655027",
"created_at": "2022-09-04T14:44:12.018011Z",
"structure_string": "Sr4 H24 C8 O24\n1.0\n7.620061 0.000000 0.000000\n0.000000 8.048821 0.000000\n0.000000 0.000000 11.449251\nSr H C O\n4 24 8 24\ndirect\n0.373218 0.234623 0.545770 Sr\n0.626782 0.734623 0.954230 Sr\n0.126782 0.765377 0.045770 Sr\n0.873218 0.265377 0.454230 Sr\n0.315200 0.363386 0.158355 H\n0.457609 0.670640 0.548432 H\n0.309376 0.160805 0.932092 H\n0.553873 0.312915 0.293343 H\n0.184800 0.636614 0.658354 H\n0.815200 0.136614 0.841646 H\n0.853390 0.675557 0.770956 H\n0.594073 0.618348 0.339865 H\n0.353390 0.824443 0.229044 H\n0.690624 0.660805 0.567908 H\n0.190624 0.839195 0.432092 H\n0.146610 0.175557 0.729044 H\n0.905927 0.381652 0.839865 H\n0.646610 0.324443 0.270956 H\n0.684800 0.863386 0.341645 H\n0.094073 0.881652 0.660135 H\n0.809376 0.339195 0.067908 H\n0.946127 0.687085 0.793343 H\n0.446127 0.812915 0.206657 H\n0.405927 0.118348 0.160135 H\n0.542391 0.170640 0.951568 H\n0.042391 0.329360 0.048432 H\n0.053873 0.187085 0.706657 H\n0.957609 0.829360 0.451568 H\n0.419420 0.118172 0.987735 C\n0.580580 0.618172 0.512265 C\n0.919420 0.381828 0.012265 C\n0.177912 0.530270 0.259099 C\n0.080580 0.881828 0.487735 C\n0.677912 0.969730 0.740901 C\n0.322088 0.469730 0.759099 C\n0.822088 0.030270 0.240901 C\n0.341035 0.570507 0.851768 O\n0.076773 0.048391 0.506219 O\n0.258429 0.273145 0.344346 O\n0.100848 0.666112 0.260951 O\n0.600848 0.833888 0.739049 O\n0.106647 0.793540 0.602419 O\n0.158965 0.429493 0.351768 O\n0.576773 0.451609 0.493781 O\n0.841035 0.929493 0.148232 O\n0.658965 0.070507 0.648232 O\n0.223060 0.511804 0.668982 O\n0.741571 0.773145 0.155654 O\n0.423227 0.951609 0.006219 O\n0.606647 0.706460 0.397581 O\n0.776940 0.011804 0.831018 O\n0.758429 0.226855 0.655654 O\n0.241571 0.726855 0.844346 O\n0.899152 0.166112 0.239049 O\n0.723060 0.988196 0.331018 O\n0.393353 0.206460 0.102419 O\n0.893353 0.293540 0.897581 O\n0.923227 0.548391 0.993781 O\n0.399152 0.333888 0.760951 O\n0.276940 0.488196 0.168982 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Sr",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sr",
"density": 2.0212322855995484,
"density_atomic": 0.08544437096470003,
"volume": 702.2112670802859,
"volume_molar": 7.0480251560257265,
"formula_full": "Sr4 H24 C8 O24",
"formula_reduced": "SrH6(CO3)2",
"formula_anonymous": "AB2C6D6",
"energy": -349.28082747,
"energy_per_atom": -5.8213471245,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.79282747,
"band_gap": 3.3466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034531,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.346000Z",
"spacegroup": 19
},
{
"id": "mp-21086",
"created_at": "2022-09-04T14:44:11.242269Z",
"structure_string": "Fe8 Ge4 S16\n1.0\n5.599870 0.000000 0.000000\n0.000000 6.774532 0.000000\n0.000000 0.000000 11.691671\nFe Ge S\n8 4 16\ndirect\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.999068 0.750000 0.730656 Fe\n0.499068 0.250000 0.769344 Fe\n0.000932 0.250000 0.269344 Fe\n0.500932 0.750000 0.230656 Fe\n0.941477 0.750000 0.406949 Ge\n0.441477 0.250000 0.093051 Ge\n0.058523 0.250000 0.593051 Ge\n0.558523 0.750000 0.906949 Ge\n0.754339 0.750000 0.076077 S\n0.254339 0.250000 0.423923 S\n0.245661 0.250000 0.923923 S\n0.745661 0.750000 0.576077 S\n0.152981 0.750000 0.905238 S\n0.652981 0.250000 0.594762 S\n0.847019 0.250000 0.094762 S\n0.347019 0.750000 0.405238 S\n0.240898 0.509300 0.167872 S\n0.740898 0.490700 0.332128 S\n0.759102 0.009300 0.832128 S\n0.259102 0.990700 0.667872 S\n0.740898 0.009300 0.332128 S\n0.240898 0.990700 0.167872 S\n0.259102 0.509300 0.667872 S\n0.759102 0.490700 0.832128 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Ge",
"S"
],
"chemical_system": "Fe-Ge-S",
"density": 4.681126094041302,
"density_atomic": 0.06312831563504079,
"volume": 443.5410594807312,
"volume_molar": 9.539523903687485,
"formula_full": "Fe8 Ge4 S16",
"formula_reduced": "Fe2GeS4",
"formula_anonymous": "AB2C4",
"energy": -168.43775624,
"energy_per_atom": -6.015634151428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.38975624,
"band_gap": 0.3972999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.302000Z",
"spacegroup": 62
},
{
"id": "mp-1699",
"created_at": "2022-09-04T14:44:12.077271Z",
"structure_string": "Al1 Cr2\n1.0\n-1.479190 1.479190 4.322690\n1.479190 -1.479190 4.322690\n1.479190 1.479190 -4.322690\nAl Cr\n1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.315671 0.315671 0.000000 Cr\n0.684329 0.684329 0.000000 Cr\n",
"nsites": 3,
"nelements": 2,
"elements": [
"Al",
"Cr"
],
"chemical_system": "Al-Cr",
"density": 5.748722101448739,
"density_atomic": 0.07929745474260541,
"volume": 37.83223572229163,
"volume_molar": 7.5943682928380145,
"formula_full": "Al1 Cr2",
"formula_reduced": "AlCr2",
"formula_anonymous": "AB2",
"energy": -23.41842857,
"energy_per_atom": -7.806142856666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.41842857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1650259,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.074000Z",
"spacegroup": 139
}
]
}