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=nelements&page=12151",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12149",
"results": [
{
"id": "mp-1178087",
"created_at": "2022-09-04T14:39:46.630590Z",
"structure_string": "Li12 V3 Ni1 P4 C4 O28\n1.0\n6.593508 0.000000 0.000000\n0.000000 8.451758 0.000000\n0.000000 0.919970 9.935627\nLi V Ni P C O\n12 3 1 4 4 28\ndirect\n0.000000 0.903095 0.617047 Li\n0.000000 0.901740 0.116718 Li\n0.223209 0.720656 0.875444 Li\n0.776791 0.720656 0.875444 Li\n0.223001 0.721703 0.375295 Li\n0.776999 0.721703 0.375295 Li\n0.725191 0.278090 0.622145 Li\n0.274809 0.278090 0.622145 Li\n0.723576 0.278856 0.125499 Li\n0.276424 0.278856 0.125499 Li\n0.500000 0.096337 0.883463 Li\n0.500000 0.095395 0.383000 Li\n0.500000 0.671311 0.603376 V\n0.500000 0.671321 0.104048 V\n0.000000 0.327286 0.895949 V\n0.000000 0.331346 0.397102 Ni\n0.000000 0.588060 0.636664 P\n0.000000 0.587327 0.141247 P\n0.500000 0.409759 0.860089 P\n0.500000 0.410496 0.359910 P\n0.500000 0.966182 0.651850 C\n0.500000 0.965936 0.152143 C\n0.000000 0.032776 0.848668 C\n0.000000 0.040214 0.350577 C\n0.500000 0.926813 0.529083 O\n0.000000 0.886209 0.821556 O\n0.500000 0.926678 0.029140 O\n0.500000 0.852165 0.748946 O\n0.000000 0.894465 0.320063 O\n0.500000 0.852094 0.249174 O\n0.182654 0.692426 0.584246 O\n0.817346 0.692426 0.584246 O\n0.182381 0.692397 0.089106 O\n0.817619 0.692397 0.089106 O\n0.500000 0.577556 0.909829 O\n0.000000 0.567370 0.793910 O\n0.500000 0.578073 0.409449 O\n0.000000 0.563544 0.298979 O\n0.500000 0.429419 0.702872 O\n0.000000 0.420335 0.585378 O\n0.500000 0.429436 0.202714 O\n0.000000 0.421663 0.088316 O\n0.317237 0.306109 0.913970 O\n0.682763 0.306109 0.913970 O\n0.685716 0.307933 0.412978 O\n0.314284 0.307933 0.412978 O\n0.000000 0.147133 0.751800 O\n0.500000 0.113183 0.678634 O\n0.000000 0.157884 0.255996 O\n0.000000 0.072011 0.971755 O\n0.500000 0.112867 0.178941 O\n0.000000 0.076180 0.474248 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P-V",
"density": 2.7433650431675995,
"density_atomic": 0.0939170567441934,
"volume": 553.6800428236908,
"volume_molar": 6.412190680552103,
"formula_full": "Li12 V3 Ni1 P4 C4 O28",
"formula_reduced": "Li12V3NiP4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -377.77773267,
"energy_per_atom": -7.2649563975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.90073267,
"band_gap": 2.0119,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.994051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.646000Z",
"spacegroup": 6
},
{
"id": "mp-1234834",
"created_at": "2022-09-04T14:39:43.979023Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n6.139568 -0.598729 -1.572421\n-2.105441 7.087467 -2.231448\n-0.892270 0.136111 9.446203\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.242680 0.637272 0.939290 Sr\n0.757320 0.362728 0.060710 Sr\n0.000000 0.000000 0.000000 Mg\n0.162149 0.262241 0.571150 Zn\n0.837851 0.737759 0.428850 Zn\n0.523703 0.820943 0.525452 Sn\n0.476297 0.179057 0.474548 Sn\n0.309994 0.393055 0.197287 P\n0.690006 0.606945 0.802713 P\n0.757880 0.017747 0.260132 P\n0.242120 0.982253 0.739868 P\n0.882853 0.682270 0.982606 O\n0.565147 0.512004 0.212928 O\n0.685993 0.797878 0.775293 O\n0.063902 0.079086 0.676791 O\n0.434853 0.487996 0.787072 O\n0.175380 0.787217 0.592317 O\n0.824620 0.212783 0.407683 O\n0.204079 0.928907 0.879065 O\n0.314007 0.202122 0.224707 O\n0.795921 0.071093 0.120935 O\n0.117147 0.317729 0.017394 O\n0.225133 0.517408 0.303627 O\n0.774867 0.482592 0.696373 O\n0.493382 0.886708 0.207966 O\n0.936098 0.920914 0.323209 O\n0.506618 0.113292 0.792034 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 4.031734393152013,
"density_atomic": 0.06917515785372004,
"volume": 390.31352927441156,
"volume_molar": 8.70564079193662,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.18051723,
"energy_per_atom": -6.858537675185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.18851723,
"band_gap": 0.5153999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.055000Z",
"spacegroup": 2
},
{
"id": "mp-696485",
"created_at": "2022-09-04T14:40:12.510531Z",
"structure_string": "Na8 Te4 H4 S4 O20 F12\n1.0\n7.571620 0.000000 0.000000\n0.000000 8.375599 0.000000\n0.000000 0.061140 10.909259\nNa Te H S O F\n8 4 4 4 20 12\ndirect\n0.500255 0.443924 0.758915 Na\n0.000255 0.556076 0.741085 Na\n0.499745 0.556076 0.241085 Na\n0.999745 0.443924 0.258915 Na\n0.231911 0.253222 0.528296 Na\n0.731911 0.746778 0.971704 Na\n0.768089 0.746778 0.471704 Na\n0.268089 0.253222 0.028296 Na\n0.464873 0.915671 0.714588 Te\n0.964873 0.084329 0.785412 Te\n0.535127 0.084329 0.285412 Te\n0.035127 0.915671 0.214588 Te\n0.146928 0.930265 0.934338 H\n0.646928 0.069735 0.565662 H\n0.853072 0.069735 0.065662 H\n0.353072 0.930265 0.434338 H\n0.237681 0.641899 0.512320 S\n0.737681 0.358101 0.987680 S\n0.762319 0.358101 0.487680 S\n0.262319 0.641899 0.012320 S\n0.159853 0.039831 0.893181 O\n0.659853 0.960169 0.606819 O\n0.840147 0.960169 0.106819 O\n0.340147 0.039831 0.393181 O\n0.056305 0.693190 0.542218 O\n0.556305 0.306810 0.957782 O\n0.943695 0.306810 0.457782 O\n0.443695 0.693190 0.042218 O\n0.365150 0.785108 0.529333 O\n0.865150 0.214892 0.970667 O\n0.634850 0.214892 0.470667 O\n0.134850 0.785108 0.029333 O\n0.294624 0.514344 0.598258 O\n0.794624 0.485656 0.901742 O\n0.705376 0.485656 0.401742 O\n0.205376 0.514344 0.098258 O\n0.246545 0.592838 0.882858 O\n0.746545 0.407162 0.617142 O\n0.753455 0.407162 0.117142 O\n0.253455 0.592838 0.382858 O\n0.101894 0.026945 0.639424 F\n0.601894 0.973055 0.860576 F\n0.898106 0.973055 0.360576 F\n0.398106 0.026945 0.139424 F\n0.095275 0.289692 0.763894 F\n0.595275 0.710308 0.736106 F\n0.904725 0.710308 0.236106 F\n0.404725 0.289692 0.263894 F\n0.427834 0.157191 0.694739 F\n0.927834 0.842809 0.805261 F\n0.572166 0.842809 0.305261 F\n0.072166 0.157191 0.194739 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Te",
"H",
"S",
"O",
"F"
],
"chemical_system": "F-H-Na-O-S-Te",
"density": 3.29927704460107,
"density_atomic": 0.07516287868931579,
"volume": 691.8308732551467,
"volume_molar": 8.012120963185026,
"formula_full": "Na8 Te4 H4 S4 O20 F12",
"formula_reduced": "Na2TeHSO5F3",
"formula_anonymous": "ABCD2E3F5",
"energy": -286.7072372,
"energy_per_atom": -5.513600715384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.4232372,
"band_gap": 3.4407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020295,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.375000Z",
"spacegroup": 14
},
{
"id": "mp-1228462",
"created_at": "2022-09-04T14:40:15.809594Z",
"structure_string": "Ba3 Sr1 Co2 Cu4 S4 O4\n1.0\n4.016461 0.000000 0.000000\n0.000000 4.016461 0.000000\n0.000000 0.000000 19.101312\nBa Sr Co Cu S O\n3 1 2 4 4 4\ndirect\n0.000000 0.000000 0.596617 Ba\n0.000000 0.000000 0.401934 Ba\n0.500000 0.500000 0.904534 Ba\n0.500000 0.500000 0.093136 Sr\n0.000000 0.000000 0.004957 Co\n0.500000 0.500000 0.499604 Co\n0.500000 0.000000 0.247715 Cu\n0.000000 0.500000 0.749627 Cu\n0.000000 0.500000 0.247715 Cu\n0.500000 0.000000 0.749627 Cu\n0.500000 0.500000 0.319955 S\n0.000000 0.000000 0.818452 S\n0.000000 0.000000 0.176859 S\n0.500000 0.500000 0.678718 S\n0.000000 0.500000 0.005335 O\n0.500000 0.000000 0.499939 O\n0.500000 0.000000 0.005335 O\n0.000000 0.500000 0.499939 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"S",
"O"
],
"chemical_system": "Ba-Co-Cu-O-S-Sr",
"density": 5.733281543657994,
"density_atomic": 0.058414706385919675,
"volume": 308.1415813525125,
"volume_molar": 10.309288760632342,
"formula_full": "Ba3 Sr1 Co2 Cu4 S4 O4",
"formula_reduced": "Ba3SrCo2Cu4(SO)4",
"formula_anonymous": "AB2C3D4E4F4",
"energy": -101.27342055,
"energy_per_atom": -5.626301141666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.23742055,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.775575,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.534000Z",
"spacegroup": 99
},
{
"id": "mp-1202452",
"created_at": "2022-09-04T14:40:05.259205Z",
"structure_string": "Sn4 H48 C24 S8 N8 O8\n1.0\n8.457801 0.000000 0.000000\n0.000000 7.875540 0.000000\n-6.713076 0.000000 20.235496\nSn H C S N O\n4 48 24 8 8 8\ndirect\n0.584375 0.321362 0.792819 Sn\n0.415625 0.821362 0.707181 Sn\n0.415625 0.678638 0.207181 Sn\n0.584375 0.178638 0.292819 Sn\n0.495560 0.817757 0.880378 H\n0.504440 0.317757 0.619622 H\n0.504440 0.182243 0.119622 H\n0.495560 0.682243 0.380378 H\n0.445673 0.819189 0.956441 H\n0.554327 0.319189 0.543559 H\n0.554327 0.180811 0.043559 H\n0.445673 0.680811 0.456441 H\n0.631786 0.918271 0.952096 H\n0.368214 0.418271 0.547904 H\n0.368214 0.081729 0.047904 H\n0.631786 0.581729 0.452096 H\n0.753868 0.501346 0.036195 H\n0.246132 0.001346 0.463805 H\n0.246132 0.498654 0.963805 H\n0.753868 0.998654 0.536195 H\n0.848823 0.703207 0.035159 H\n0.151177 0.203207 0.464841 H\n0.151177 0.296793 0.964841 H\n0.848823 0.796793 0.535159 H\n0.655547 0.690144 0.052716 H\n0.344453 0.190144 0.447284 H\n0.344453 0.309856 0.947284 H\n0.655547 0.809856 0.552716 H\n0.988236 0.113070 0.743516 H\n0.011764 0.613070 0.756484 H\n0.011764 0.886930 0.256484 H\n0.988236 0.386930 0.243516 H\n0.833718 0.182227 0.670016 H\n0.166282 0.682227 0.829984 H\n0.166282 0.817773 0.329984 H\n0.833718 0.317773 0.170016 H\n0.977729 0.020062 0.665951 H\n0.022271 0.520062 0.834049 H\n0.022271 0.979938 0.334049 H\n0.977729 0.479938 0.165951 H\n0.111995 0.455294 0.617276 H\n0.888005 0.955294 0.882724 H\n0.888005 0.544706 0.382724 H\n0.111995 0.044706 0.117276 H\n0.979696 0.282588 0.577423 H\n0.020304 0.782588 0.922577 H\n0.020304 0.717412 0.422577 H\n0.979696 0.217412 0.077423 H\n0.902699 0.442368 0.619779 H\n0.097301 0.942368 0.880221 H\n0.097301 0.557632 0.380221 H\n0.902699 0.057632 0.119779 H\n0.629379 0.527292 0.908743 C\n0.370621 0.027292 0.591257 C\n0.370621 0.472708 0.091257 C\n0.629379 0.972708 0.408743 C\n0.229484 0.296104 0.723306 C\n0.770516 0.796104 0.776694 C\n0.770516 0.703896 0.276694 C\n0.229484 0.203896 0.223306 C\n0.546530 0.810720 0.934128 C\n0.453470 0.310720 0.565872 C\n0.453470 0.189280 0.065872 C\n0.546530 0.689280 0.434128 C\n0.729018 0.635402 0.023342 C\n0.270982 0.135402 0.476658 C\n0.270982 0.364598 0.976658 C\n0.729018 0.864598 0.523342 C\n0.963074 0.138926 0.690840 C\n0.036926 0.638926 0.809160 C\n0.036926 0.861074 0.309160 C\n0.963074 0.361074 0.190840 C\n0.013721 0.368744 0.620271 C\n0.986279 0.868744 0.879729 C\n0.986279 0.631256 0.379729 C\n0.013721 0.131256 0.120271 C\n0.731034 0.334497 0.930910 S\n0.268966 0.834497 0.569090 S\n0.268966 0.665503 0.069090 S\n0.731034 0.165503 0.430910 S\n0.304875 0.169529 0.794545 S\n0.695125 0.669529 0.705455 S\n0.695125 0.830471 0.205455 S\n0.304875 0.330471 0.294545 S\n0.635748 0.651002 0.953471 N\n0.364252 0.151002 0.546529 N\n0.364252 0.348998 0.046529 N\n0.635748 0.848998 0.453471 N\n0.073660 0.271224 0.681317 N\n0.926340 0.771224 0.818683 N\n0.926340 0.728776 0.318683 N\n0.073660 0.228776 0.181317 N\n0.543125 0.553513 0.847519 O\n0.456875 0.053513 0.652481 O\n0.456875 0.446487 0.152481 O\n0.543125 0.946487 0.347519 O\n0.324785 0.409629 0.712044 O\n0.675215 0.909629 0.787956 O\n0.675215 0.590371 0.287956 O\n0.324785 0.090371 0.212044 O\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sn",
"density": 1.6114643246445282,
"density_atomic": 0.0741905074772967,
"volume": 1347.8813314574152,
"volume_molar": 8.117131105812769,
"formula_full": "Sn4 H48 C24 S8 N8 O8",
"formula_reduced": "SnH12C6S2(NO)2",
"formula_anonymous": "AB2C2D2E6F12",
"energy": -580.81983603,
"energy_per_atom": -5.8081983603000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.41183603,
"band_gap": 3.4006,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1803302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.584000Z",
"spacegroup": 14
},
{
"id": "mp-1222471",
"created_at": "2022-09-04T14:40:08.180024Z",
"structure_string": "Mg7 Ti1 Al6 Si8 H8 O38\n1.0\n6.146176 -10.645490 0.000000\n6.146176 10.645490 0.000000\n0.000000 0.000000 5.064705\nMg Ti Al Si H O\n7 1 6 8 8 38\ndirect\n0.000000 0.000000 0.690058 Mg\n0.425432 0.338554 0.499643 Mg\n0.913122 0.574568 0.499643 Mg\n0.661446 0.086878 0.499643 Mg\n0.574418 0.661185 0.998041 Mg\n0.086767 0.425582 0.998041 Mg\n0.338815 0.913233 0.998041 Mg\n0.000000 0.000000 0.190852 Ti\n0.348424 0.418490 0.989386 Al\n0.070066 0.651576 0.989386 Al\n0.581510 0.929934 0.989386 Al\n0.651276 0.581581 0.492304 Al\n0.930305 0.348724 0.492304 Al\n0.418419 0.069695 0.492304 Al\n0.666667 0.333333 0.280607 Si\n0.333333 0.666667 0.779176 Si\n0.303425 0.146995 0.980266 Si\n0.843570 0.696575 0.980266 Si\n0.853005 0.156430 0.980266 Si\n0.696720 0.853228 0.472751 Si\n0.156508 0.303280 0.472751 Si\n0.146772 0.843492 0.472751 Si\n0.333333 0.666667 0.271106 H\n0.666667 0.333333 0.771744 H\n0.434167 0.556846 0.424939 H\n0.122679 0.565833 0.424939 H\n0.443154 0.877321 0.424939 H\n0.565485 0.443312 0.925021 H\n0.877827 0.434515 0.925021 H\n0.556688 0.122173 0.925021 H\n0.277067 0.340904 0.668589 O\n0.063838 0.722933 0.668589 O\n0.659096 0.936162 0.668589 O\n0.720938 0.656193 0.170305 O\n0.935255 0.279062 0.170305 O\n0.343807 0.064745 0.170305 O\n0.477634 0.523991 0.317737 O\n0.046358 0.522366 0.317737 O\n0.476009 0.953642 0.317737 O\n0.522494 0.476306 0.816557 O\n0.953812 0.477506 0.816557 O\n0.523694 0.046188 0.816557 O\n0.333333 0.666667 0.461788 O\n0.666667 0.333333 0.962665 O\n0.148105 0.070740 0.953219 O\n0.922634 0.851895 0.953219 O\n0.929260 0.077366 0.953219 O\n0.851044 0.928904 0.424516 O\n0.077860 0.148956 0.424516 O\n0.071096 0.922140 0.424516 O\n0.388145 0.580345 0.894604 O\n0.192200 0.611855 0.894604 O\n0.419655 0.807800 0.894604 O\n0.612280 0.419764 0.397567 O\n0.807484 0.387720 0.397567 O\n0.580236 0.192516 0.397567 O\n0.355214 0.283136 0.129851 O\n0.927922 0.644786 0.129851 O\n0.716864 0.072078 0.129851 O\n0.646664 0.718728 0.628481 O\n0.072064 0.353336 0.628481 O\n0.281272 0.927936 0.628481 O\n0.379175 0.174161 0.693071 O\n0.794986 0.620825 0.693071 O\n0.825839 0.205014 0.693071 O\n0.617184 0.823967 0.190373 O\n0.206783 0.382816 0.190373 O\n0.176033 0.793217 0.190373 O\n",
"nsites": 68,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-H-Mg-O-Si-Ti",
"density": 3.0582525031327723,
"density_atomic": 0.1026015954017596,
"volume": 662.7577254888749,
"volume_molar": 5.869441636281536,
"formula_full": "Mg7 Ti1 Al6 Si8 H8 O38",
"formula_reduced": "Mg7TiAl6Si8(H4O19)2",
"formula_anonymous": "AB6C7D8E8F38",
"energy": -499.0698968,
"energy_per_atom": -7.339263188235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.9638968,
"band_gap": 2.5706,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0037086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.429000Z",
"spacegroup": 143
},
{
"id": "mp-1203019",
"created_at": "2022-09-04T14:40:15.914471Z",
"structure_string": "Ca6 Mn1 Si6 Pb2 S2 O32\n1.0\n6.405176 4.099848 -1.750244\n6.405176 -4.099848 -1.750244\n-0.271473 0.000000 -13.004132\nCa Mn Si Pb S O\n6 1 6 2 2 32\ndirect\n0.445390 0.445390 0.231747 Ca\n0.554610 0.554610 0.768253 Ca\n0.931246 0.466123 0.323818 Ca\n0.466123 0.931246 0.323818 Ca\n0.068754 0.533877 0.676182 Ca\n0.533877 0.068754 0.676182 Ca\n0.500000 0.500000 0.500000 Mn\n0.238673 0.238673 0.485006 Si\n0.761327 0.761327 0.514994 Si\n0.114631 0.761939 0.372230 Si\n0.761939 0.114631 0.372230 Si\n0.885369 0.238061 0.627770 Si\n0.238061 0.885369 0.627770 Si\n0.892552 0.892552 0.130429 Pb\n0.107448 0.107448 0.869571 Pb\n0.232761 0.232761 0.108458 S\n0.767239 0.767239 0.891542 S\n0.275071 0.275071 0.358126 O\n0.724929 0.724929 0.641874 O\n0.674355 0.674355 0.447291 O\n0.325645 0.325645 0.552709 O\n0.001188 0.682153 0.480130 O\n0.682153 0.001188 0.480130 O\n0.998812 0.317847 0.519870 O\n0.317847 0.998812 0.519870 O\n0.097714 0.684160 0.269952 O\n0.684160 0.097714 0.269952 O\n0.902286 0.315840 0.730048 O\n0.315840 0.902286 0.730048 O\n0.679867 0.342887 0.385816 O\n0.342887 0.679867 0.385816 O\n0.320133 0.657113 0.614184 O\n0.657113 0.320133 0.614184 O\n0.002398 0.002398 0.362683 O\n0.997602 0.997602 0.637317 O\n0.219560 0.219560 0.000320 O\n0.780440 0.780440 0.999680 O\n0.345248 0.345248 0.108368 O\n0.654752 0.654752 0.891632 O\n0.034732 0.331869 0.167461 O\n0.331869 0.034732 0.167461 O\n0.965268 0.668131 0.832539 O\n0.668131 0.965268 0.832539 O\n0.729669 0.729669 0.224809 O\n0.270331 0.270331 0.775191 O\n0.736970 0.360893 0.098997 O\n0.360893 0.736970 0.098997 O\n0.263030 0.639107 0.901003 O\n0.639107 0.263030 0.901003 O\n",
"nsites": 49,
"nelements": 6,
"elements": [
"Ca",
"Mn",
"Si",
"Pb",
"S",
"O"
],
"chemical_system": "Ca-Mn-O-Pb-S-Si",
"density": 3.516100829476895,
"density_atomic": 0.07133711233148017,
"volume": 686.8794993034351,
"volume_molar": 8.4418061835992,
"formula_full": "Ca6 Mn1 Si6 Pb2 S2 O32",
"formula_reduced": "Ca6MnSi6Pb2(SO16)2",
"formula_anonymous": "AB2C2D6E6F32",
"energy": -348.7293483,
"energy_per_atom": -7.116925475510205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.0773483,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0013316,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.277000Z",
"spacegroup": 12
},
{
"id": "mp-723020",
"created_at": "2022-09-04T14:40:07.297225Z",
"structure_string": "Al4 Si4 H10 C4 N2 O20\n1.0\n4.513466 2.609473 0.000000\n-4.513466 2.609473 0.000000\n0.000000 0.757099 21.544804\nAl Si H C N O\n4 4 10 4 2 20\ndirect\n0.940274 0.747286 0.658485 Al\n0.747286 0.940274 0.158485 Al\n0.613234 0.096569 0.657843 Al\n0.096569 0.613234 0.157843 Al\n0.271523 0.780952 0.531154 Si\n0.780952 0.271523 0.031154 Si\n0.930926 0.100670 0.530952 Si\n0.100670 0.930926 0.030952 Si\n0.281199 0.170618 0.730372 H\n0.170618 0.281199 0.230372 H\n0.010705 0.401500 0.736968 H\n0.401500 0.010705 0.236968 H\n0.575614 0.719918 0.742532 H\n0.719918 0.575614 0.242532 H\n0.067030 0.366158 0.897623 H\n0.366158 0.067030 0.397623 H\n0.616304 0.605156 0.929181 H\n0.605156 0.616304 0.429181 H\n0.256368 0.452274 0.863806 C\n0.452274 0.256368 0.363806 C\n0.658354 0.936779 0.869670 C\n0.936779 0.658354 0.369670 C\n0.543872 0.669229 0.890489 N\n0.669229 0.543872 0.390489 N\n0.243762 0.400065 0.809265 O\n0.400065 0.243762 0.309265 O\n0.080783 0.919567 0.499385 O\n0.919567 0.080783 0.999385 O\n0.138749 0.444331 0.506112 O\n0.444331 0.138749 0.006112 O\n0.606271 0.967420 0.498033 O\n0.967420 0.606271 0.998033 O\n0.278826 0.810735 0.605740 O\n0.810735 0.278826 0.105740 O\n0.895079 0.051226 0.605628 O\n0.051226 0.895079 0.105628 O\n0.683486 0.432669 0.608055 O\n0.432669 0.683486 0.108055 O\n0.271702 0.022724 0.702583 O\n0.022724 0.271702 0.202583 O\n0.881792 0.412413 0.706414 O\n0.412413 0.881792 0.206414 O\n0.659873 0.804013 0.701709 O\n0.804013 0.659873 0.201709 O\n",
"nsites": 44,
"nelements": 6,
"elements": [
"Al",
"Si",
"H",
"C",
"N",
"O"
],
"chemical_system": "Al-C-H-N-O-Si",
"density": 2.0495551248406025,
"density_atomic": 0.0866996113036851,
"volume": 507.49939173175756,
"volume_molar": 6.945983574143238,
"formula_full": "Al4 Si4 H10 C4 N2 O20",
"formula_reduced": "Al2Si2H5C2NO10",
"formula_anonymous": "AB2C2D2E5F10",
"energy": -303.87998544,
"energy_per_atom": -6.906363305454545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.41798544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1075229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.726000Z",
"spacegroup": 9
},
{
"id": "mp-1182729",
"created_at": "2022-09-04T14:40:14.993181Z",
"structure_string": "Ca2 H32 C8 N16 Cl4 O8\n1.0\n12.807602 0.000000 0.000000\n0.000000 7.716295 0.000000\n0.000000 3.297187 7.677037\nCa H C N Cl O\n2 32 8 16 4 8\ndirect\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.481132 0.429301 0.284463 H\n0.981132 0.070699 0.715537 H\n0.518868 0.570699 0.715537 H\n0.018868 0.929301 0.284463 H\n0.256422 0.468445 0.031071 H\n0.756422 0.031555 0.968929 H\n0.743578 0.531555 0.968929 H\n0.243578 0.968445 0.031071 H\n0.326200 0.554205 0.166088 H\n0.826200 0.945795 0.833912 H\n0.673800 0.445795 0.833912 H\n0.173800 0.054205 0.166088 H\n0.420214 0.171574 0.562137 H\n0.920214 0.328426 0.437863 H\n0.579786 0.828426 0.437863 H\n0.079786 0.671574 0.562137 H\n0.309733 0.159889 0.444450 H\n0.809733 0.340111 0.555550 H\n0.690267 0.840111 0.555550 H\n0.190267 0.659889 0.444450 H\n0.170684 0.863881 0.820086 H\n0.670684 0.636119 0.179914 H\n0.829316 0.136119 0.179914 H\n0.329316 0.363881 0.820086 H\n0.162254 0.000833 0.593514 H\n0.662254 0.499167 0.406486 H\n0.837746 0.999167 0.406486 H\n0.337746 0.500833 0.593514 H\n0.532040 0.231716 0.254626 H\n0.032040 0.268284 0.745374 H\n0.467960 0.768284 0.745374 H\n0.967960 0.731716 0.254626 H\n0.395415 0.334138 0.126170 C\n0.895415 0.165862 0.873830 C\n0.604585 0.665862 0.873830 C\n0.104585 0.834138 0.126170 C\n0.304707 0.002945 0.708898 C\n0.804707 0.497055 0.291102 C\n0.695293 0.997055 0.291102 C\n0.195293 0.502945 0.708898 C\n0.477844 0.334978 0.226673 N\n0.977844 0.165022 0.773327 N\n0.522156 0.665022 0.773327 N\n0.022156 0.834978 0.226673 N\n0.317485 0.456038 0.113389 N\n0.817485 0.043962 0.886611 N\n0.682515 0.543962 0.886611 N\n0.182515 0.956038 0.113389 N\n0.352112 0.105753 0.555942 N\n0.852112 0.394247 0.444058 N\n0.647888 0.894247 0.444058 N\n0.147888 0.605753 0.555942 N\n0.205090 0.949304 0.705491 N\n0.705090 0.550696 0.294509 N\n0.794910 0.050696 0.294509 N\n0.294910 0.449304 0.705491 N\n0.427516 0.717357 0.316577 Cl\n0.927516 0.782643 0.683423 Cl\n0.572484 0.282643 0.683423 Cl\n0.072484 0.217357 0.316577 Cl\n0.390711 0.220398 0.049353 O\n0.890711 0.279602 0.950647 O\n0.609289 0.779602 0.950647 O\n0.109289 0.720398 0.049353 O\n0.354773 0.952621 0.852195 O\n0.854773 0.547379 0.147805 O\n0.645227 0.047379 0.147805 O\n0.145227 0.452621 0.852195 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Ca",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Ca-Cl-H-N-O",
"density": 1.537338675543393,
"density_atomic": 0.09226304002043324,
"volume": 758.7003418107325,
"volume_molar": 6.527143218634778,
"formula_full": "Ca2 H32 C8 N16 Cl4 O8",
"formula_reduced": "CaH16C4N8(ClO2)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -429.66081136,
"energy_per_atom": -6.138011590857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -415.93281136,
"band_gap": 5.0849,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.409000Z",
"spacegroup": 14
},
{
"id": "mp-24099",
"created_at": "2022-09-04T14:40:15.947963Z",
"structure_string": "K1 Cr1 H18 N6 Cl4 O8\n1.0\n9.463568 -3.568354 0.000000\n9.463568 3.568354 0.000000\n8.118076 0.000000 6.032338\nK Cr H N Cl O\n1 1 18 6 4 8\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Cr\n0.972850 0.202262 0.632917 H\n0.027150 0.367083 0.797738 H\n0.797738 0.027150 0.367083 H\n0.367083 0.797738 0.027150 H\n0.027150 0.797738 0.367083 H\n0.367083 0.027150 0.797738 H\n0.797738 0.367083 0.027150 H\n0.972850 0.632917 0.202262 H\n0.202262 0.972850 0.632917 H\n0.632917 0.202262 0.972850 H\n0.810350 0.810350 0.435946 H\n0.435946 0.810350 0.810350 H\n0.810350 0.435946 0.810350 H\n0.189650 0.564054 0.189650 H\n0.189650 0.189650 0.564054 H\n0.564054 0.189650 0.189650 H\n0.632917 0.972850 0.202262 H\n0.202262 0.632917 0.972850 H\n0.899168 0.327584 0.899168 N\n0.672416 0.100832 0.100832 N\n0.327584 0.899168 0.899168 N\n0.899168 0.899168 0.327584 N\n0.100832 0.672416 0.100832 N\n0.100832 0.100832 0.672416 N\n0.814860 0.814860 0.814860 Cl\n0.185140 0.185140 0.185140 Cl\n0.378148 0.378148 0.378148 Cl\n0.621852 0.621852 0.621852 Cl\n0.867352 0.867352 0.867352 O\n0.980114 0.314778 0.314778 O\n0.132648 0.132648 0.132648 O\n0.314778 0.314778 0.980114 O\n0.314778 0.980114 0.314778 O\n0.685222 0.019886 0.685222 O\n0.019886 0.685222 0.685222 O\n0.685222 0.685222 0.019886 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"K",
"Cr",
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Cr-H-K-N-O",
"density": 1.887430835983549,
"density_atomic": 0.09327066947349169,
"volume": 407.4163958992481,
"volume_molar": 6.456628642203049,
"formula_full": "K1 Cr1 H18 N6 Cl4 O8",
"formula_reduced": "KCrH18N6(ClO2)4",
"formula_anonymous": "ABC4D6E8F18",
"energy": -198.06580884,
"energy_per_atom": -5.212258127368421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.94880884000003,
"band_gap": 3.819,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0049617,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.418000Z",
"spacegroup": 166
},
{
"id": "mp-1234713",
"created_at": "2022-09-04T14:40:14.313670Z",
"structure_string": "Rb4 Mg1 V4 Cu2 P4 O24\n1.0\n5.349504 0.056924 0.012303\n-0.534146 9.778584 -0.045756\n0.024539 -0.057392 11.397343\nRb Mg V Cu P O\n4 1 4 2 4 24\ndirect\n0.465473 0.098958 0.340366 Rb\n0.546171 0.825425 0.648044 Rb\n0.572482 0.397142 0.879971 Rb\n0.449591 0.623190 0.153345 Rb\n0.055169 0.994807 0.613794 Mg\n0.083760 0.752570 0.895954 V\n0.941439 0.246009 0.107964 V\n0.941160 0.746394 0.393462 V\n0.034387 0.262608 0.608359 V\n0.510873 0.006008 0.001868 Cu\n0.502232 0.500121 0.493579 Cu\n0.050211 0.098899 0.859389 P\n0.980404 0.919492 0.138750 P\n0.967611 0.415367 0.357868 P\n0.023428 0.583526 0.641352 P\n0.054360 0.070514 0.173631 O\n0.052098 0.318261 0.259361 O\n0.106635 0.867827 0.493177 O\n0.639351 0.277338 0.117403 O\n0.820704 0.143372 0.558978 O\n0.919023 0.641787 0.975148 O\n0.862801 0.109831 0.963485 O\n0.938360 0.437071 0.682025 O\n0.973314 0.690038 0.740366 O\n0.848136 0.621937 0.539889 O\n0.684397 0.397218 0.380858 O\n0.118576 0.366205 0.469425 O\n0.064598 0.825892 0.236692 O\n0.146030 0.887009 0.025398 O\n0.637546 0.769076 0.372091 O\n0.325867 0.116590 0.895066 O\n0.085436 0.358745 0.020884 O\n0.698367 0.899821 0.111729 O\n0.292242 0.167166 0.608269 O\n0.375742 0.702841 0.886860 O\n0.008362 0.955716 0.791839 O\n0.303594 0.587867 0.610612 O\n0.057402 0.563402 0.328865 O\n0.975168 0.212294 0.773885 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Rb-V",
"density": 3.3540700929552574,
"density_atomic": 0.06537794833455818,
"volume": 596.5314145440224,
"volume_molar": 9.211272169605163,
"formula_full": "Rb4 Mg1 V4 Cu2 P4 O24",
"formula_reduced": "Rb4MgV4Cu2(PO6)4",
"formula_anonymous": "AB2C4D4E4F24",
"energy": -282.67467126,
"energy_per_atom": -7.248068493846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.38667126,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.131000Z",
"spacegroup": 1
},
{
"id": "mp-1198235",
"created_at": "2022-09-04T14:40:10.495187Z",
"structure_string": "Tl4 H24 C12 S12 O48 F36\n1.0\n6.885688 10.396413 0.000000\n-6.885688 10.396413 0.000000\n0.000000 6.149729 13.102946\nTl H C S O F\n4 24 12 12 48 36\ndirect\n0.786833 0.843048 0.329261 Tl\n0.156952 0.213167 0.170739 Tl\n0.213167 0.156952 0.670739 Tl\n0.843048 0.786833 0.829261 Tl\n0.952981 0.847773 0.129159 H\n0.152227 0.047019 0.370841 H\n0.047019 0.152227 0.870841 H\n0.847773 0.952981 0.629159 H\n0.002496 0.902662 0.184750 H\n0.097338 0.997504 0.315250 H\n0.997504 0.097338 0.815250 H\n0.902662 0.002496 0.684750 H\n0.668872 0.770448 0.537738 H\n0.229552 0.331128 0.962262 H\n0.331128 0.229552 0.462262 H\n0.770448 0.668872 0.037738 H\n0.561986 0.847335 0.479644 H\n0.152665 0.438014 0.020356 H\n0.438014 0.152665 0.520356 H\n0.847335 0.561986 0.979644 H\n0.591636 0.028057 0.260836 H\n0.971943 0.408364 0.239164 H\n0.408364 0.971943 0.739164 H\n0.028057 0.591636 0.760836 H\n0.676483 0.972111 0.166889 H\n0.027889 0.323517 0.333111 H\n0.323517 0.027889 0.833111 H\n0.972111 0.676483 0.666889 H\n0.617049 0.607436 0.328785 C\n0.392564 0.382951 0.171215 C\n0.382951 0.392564 0.671215 C\n0.607436 0.617049 0.828785 C\n0.712916 0.213682 0.419290 C\n0.786318 0.287084 0.080710 C\n0.287084 0.786318 0.580710 C\n0.213682 0.712916 0.919290 C\n0.145869 0.620466 0.382544 C\n0.379534 0.854131 0.117456 C\n0.854131 0.379534 0.617456 C\n0.620466 0.145869 0.882544 C\n0.764207 0.624003 0.238181 S\n0.375997 0.235793 0.261819 S\n0.235793 0.375997 0.761819 S\n0.624003 0.764207 0.738181 S\n0.710685 0.053644 0.466306 S\n0.946356 0.289315 0.033694 S\n0.289315 0.946356 0.533694 S\n0.053644 0.710685 0.966306 S\n0.024165 0.748004 0.433250 S\n0.251996 0.975835 0.066750 S\n0.975835 0.251996 0.566750 S\n0.748004 0.024165 0.933250 S\n0.929785 0.889195 0.184229 O\n0.110805 0.070215 0.315771 O\n0.070215 0.110805 0.815771 O\n0.889195 0.929785 0.684229 O\n0.644818 0.790023 0.473099 O\n0.209977 0.355182 0.026901 O\n0.355182 0.209977 0.526901 O\n0.790023 0.644818 0.973099 O\n0.643584 0.950203 0.242302 O\n0.049797 0.356416 0.257698 O\n0.356416 0.049797 0.757698 O\n0.950203 0.643584 0.742302 O\n0.834785 0.502934 0.226781 O\n0.497066 0.165215 0.273219 O\n0.165215 0.497066 0.773219 O\n0.502934 0.834785 0.726781 O\n0.732275 0.712553 0.147016 O\n0.287447 0.267725 0.352984 O\n0.267725 0.287447 0.852984 O\n0.712553 0.732275 0.647016 O\n0.814529 0.665796 0.293787 O\n0.334204 0.185471 0.206213 O\n0.185471 0.334204 0.706213 O\n0.665796 0.814529 0.793787 O\n0.745858 0.021848 0.367271 O\n0.978152 0.254143 0.132729 O\n0.254143 0.978152 0.632729 O\n0.021848 0.745857 0.867271 O\n0.802282 0.988662 0.523352 O\n0.011338 0.197718 0.976648 O\n0.197718 0.011338 0.476648 O\n0.988662 0.802282 0.023352 O\n0.587865 0.057922 0.524206 O\n0.942078 0.412135 0.975794 O\n0.412135 0.942078 0.475794 O\n0.057922 0.587865 0.024206 O\n0.913431 0.728676 0.430673 O\n0.271324 0.086569 0.069327 O\n0.086569 0.271324 0.569327 O\n0.728676 0.913431 0.930673 O\n0.046890 0.856819 0.360863 O\n0.143181 0.953110 0.139137 O\n0.953110 0.143181 0.639137 O\n0.856819 0.046890 0.860863 O\n0.030653 0.724393 0.536665 O\n0.275607 0.969347 0.963335 O\n0.969347 0.275607 0.463335 O\n0.724393 0.030653 0.036665 O\n0.543370 0.714867 0.346606 F\n0.285133 0.456630 0.153394 F\n0.456630 0.285133 0.653394 F\n0.714867 0.543370 0.846606 F\n0.563760 0.566619 0.287382 F\n0.433381 0.436240 0.212618 F\n0.436240 0.433381 0.712618 F\n0.566619 0.563760 0.787382 F\n0.635771 0.528587 0.417895 F\n0.471413 0.364229 0.082105 F\n0.364229 0.471413 0.582105 F\n0.528587 0.635771 0.917895 F\n0.818457 0.222024 0.352562 F\n0.777976 0.181543 0.147438 F\n0.181543 0.777976 0.647438 F\n0.222024 0.818457 0.852562 F\n0.697333 0.253196 0.500129 F\n0.746804 0.302667 0.999871 F\n0.302667 0.746804 0.499871 F\n0.253196 0.697333 0.000129 F\n0.622430 0.282503 0.373443 F\n0.717497 0.377570 0.126557 F\n0.377570 0.717497 0.626557 F\n0.282503 0.622430 0.873443 F\n0.139555 0.628968 0.288678 F\n0.371032 0.860445 0.211322 F\n0.860445 0.371032 0.711322 F\n0.628968 0.139555 0.788678 F\n0.254505 0.626072 0.375192 F\n0.373928 0.745495 0.124808 F\n0.745495 0.373928 0.624808 F\n0.626072 0.254505 0.875192 F\n0.133413 0.514009 0.444763 F\n0.485991 0.866587 0.055237 F\n0.866587 0.485991 0.555237 F\n0.514009 0.133413 0.944763 F\n",
"nsites": 136,
"nelements": 6,
"elements": [
"Tl",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Tl",
"density": 2.4983903624661115,
"density_atomic": 0.07249517416205364,
"volume": 1875.986940813322,
"volume_molar": 8.306953986396776,
"formula_full": "Tl4 H24 C12 S12 O48 F36",
"formula_reduced": "TlH6C3S3(O4F3)3",
"formula_anonymous": "AB3C3D6E9F12",
"energy": -777.11839844,
"energy_per_atom": -5.714105870882353,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -727.51039844,
"band_gap": 2.7202,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.410000Z",
"spacegroup": 15
}
]
}