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_magnetic&page=10238",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_magnetic&page=10236",
"results": [
{
"id": "mp-16751",
"created_at": "2022-09-04T14:40:42.735006Z",
"structure_string": "Er2 Cu2 Pb2\n1.0\n2.298167 -3.980543 0.000000\n2.298167 3.980543 0.000000\n0.000000 0.000000 7.320363\nEr Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.003309 Er\n0.000000 0.000000 0.503309 Er\n0.666667 0.333333 0.334022 Cu\n0.333333 0.666667 0.834022 Cu\n0.333333 0.666667 0.234669 Pb\n0.666667 0.333333 0.734669 Pb\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Cu",
"Pb"
],
"chemical_system": "Cu-Er-Pb",
"density": 10.861045783261872,
"density_atomic": 0.04479863005916185,
"volume": 133.9326669604918,
"volume_molar": 13.442689546638048,
"formula_full": "Er2 Cu2 Pb2",
"formula_reduced": "ErCuPb",
"formula_anonymous": "ABC",
"energy": -26.98407931,
"energy_per_atom": -4.497346551666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.98407931,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006293,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.463000Z",
"spacegroup": 186
},
{
"id": "mp-9379",
"created_at": "2022-09-04T14:40:42.741598Z",
"structure_string": "Sr1 Sn2 As2\n1.0\n9.142218 -2.140252 0.000000\n9.142218 2.140252 0.000000\n8.641171 0.000000 3.673007\nSr Sn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.209881 0.209881 0.209881 Sn\n0.790119 0.790119 0.790119 Sn\n0.593822 0.593822 0.593822 As\n0.406178 0.406178 0.406178 As\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sr",
"Sn",
"As"
],
"chemical_system": "As-Sn-Sr",
"density": 5.486149864191504,
"density_atomic": 0.03478578177121604,
"volume": 143.73688746984888,
"volume_molar": 17.3120753749542,
"formula_full": "Sr1 Sn2 As2",
"formula_reduced": "Sr(SnAs)2",
"formula_anonymous": "AB2C2",
"energy": -21.78114079,
"energy_per_atom": -4.3562281579999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.78114079,
"band_gap": 0.0091000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.21e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.333000Z",
"spacegroup": 166
},
{
"id": "mp-1066029",
"created_at": "2022-09-04T14:40:42.742774Z",
"structure_string": "Rb1 Bi1\n1.0\n4.685266 0.000000 0.000000\n0.000000 4.685266 0.000000\n0.000000 0.000000 3.858881\nRb Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Rb",
"Bi"
],
"chemical_system": "Bi-Rb",
"density": 5.772023762262501,
"density_atomic": 0.02361022385494077,
"volume": 84.70906554244601,
"volume_molar": 25.506495817233784,
"formula_full": "Rb1 Bi1",
"formula_reduced": "RbBi",
"formula_anonymous": "AB",
"energy": -4.9821576,
"energy_per_atom": -2.4910788,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.9821576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000243,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.660000Z",
"spacegroup": 123
},
{
"id": "mp-776270",
"created_at": "2022-09-04T14:40:42.743895Z",
"structure_string": "Co4 P4 O16\n1.0\n4.759014 0.000000 0.000000\n0.000000 6.622827 0.000000\n0.000000 0.000000 8.644809\nCo P O\n4 4 16\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.463261 0.250000 0.176166 P\n0.963261 0.750000 0.323834 P\n0.036739 0.250000 0.676166 P\n0.536739 0.750000 0.823834 P\n0.768464 0.250000 0.114482 O\n0.311010 0.441995 0.119536 O\n0.311010 0.058005 0.119536 O\n0.936688 0.750000 0.143738 O\n0.436688 0.250000 0.356262 O\n0.811010 0.558005 0.380464 O\n0.811010 0.941995 0.380464 O\n0.268464 0.750000 0.385518 O\n0.731536 0.250000 0.614482 O\n0.188990 0.058005 0.619536 O\n0.188990 0.441995 0.619536 O\n0.563312 0.750000 0.643738 O\n0.063312 0.250000 0.856262 O\n0.688990 0.941995 0.880464 O\n0.688990 0.558005 0.880464 O\n0.231536 0.750000 0.885518 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Co",
"P",
"O"
],
"chemical_system": "Co-O-P",
"density": 3.751844002187871,
"density_atomic": 0.08808367915400382,
"volume": 272.468182874592,
"volume_molar": 6.836840624550894,
"formula_full": "Co4 P4 O16",
"formula_reduced": "CoPO4",
"formula_anonymous": "ABC4",
"energy": -176.29616971000002,
"energy_per_atom": -7.345673737916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.75216971,
"band_gap": 0.7596,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.1e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.871000Z",
"spacegroup": 62
},
{
"id": "mp-1186786",
"created_at": "2022-09-04T14:40:42.735093Z",
"structure_string": "Pr8 As16 Au8\n1.0\n5.859261 0.000000 -0.000120\n0.000000 5.854067 0.000000\n-0.000431 0.000000 20.933229\nPr As Au\n8 16 8\ndirect\n0.250013 0.514186 0.617970 Pr\n0.749985 0.485815 0.382030 Pr\n0.749985 0.514186 0.882030 Pr\n0.250013 0.485815 0.117970 Pr\n0.250019 0.014357 0.881825 Pr\n0.749979 0.985644 0.118175 Pr\n0.749979 0.014357 0.618176 Pr\n0.250019 0.985644 0.381824 Pr\n0.529841 0.247403 0.000151 As\n0.029914 0.752652 0.999851 As\n0.470158 0.247403 0.499849 As\n0.970088 0.752652 0.500149 As\n0.470158 0.752596 0.999849 As\n0.970088 0.247347 0.000149 As\n0.529841 0.752596 0.500151 As\n0.029914 0.247347 0.499851 As\n0.250008 0.014270 0.659740 As\n0.749990 0.985730 0.340261 As\n0.749990 0.014270 0.840260 As\n0.250008 0.985730 0.159740 As\n0.250000 0.514221 0.840415 As\n0.749998 0.485778 0.159585 As\n0.749998 0.514221 0.659585 As\n0.250000 0.485778 0.340415 As\n0.500000 0.230678 0.250000 Au\n0.000000 0.769313 0.750000 Au\n0.500000 0.769323 0.750000 Au\n0.000000 0.230688 0.250000 Au\n0.500000 0.730497 0.250000 Au\n0.000000 0.269499 0.750000 Au\n0.500000 0.269503 0.750000 Au\n0.000000 0.730501 0.250000 Au\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Pr",
"As",
"Au"
],
"chemical_system": "As-Au-Pr",
"density": 9.023407991889735,
"density_atomic": 0.04456698158721926,
"volume": 718.0203563343144,
"volume_molar": 13.512561419970622,
"formula_full": "Pr8 As16 Au8",
"formula_reduced": "PrAs2Au",
"formula_anonymous": "ABC2",
"energy": -163.28543671,
"energy_per_atom": -5.1026698971875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.28543671,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002497,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.297000Z",
"spacegroup": 64
},
{
"id": "mp-863764",
"created_at": "2022-09-04T14:40:42.741685Z",
"structure_string": "Te2 Br4\n1.0\n8.620130 0.000000 0.000000\n0.000000 8.620130 0.000000\n0.000000 0.000000 3.934635\nTe Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.336618 0.336618 0.000000 Br\n0.663382 0.663382 0.000000 Br\n0.163382 0.836618 0.500000 Br\n0.836618 0.163382 0.500000 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Te",
"Br"
],
"chemical_system": "Br-Te",
"density": 3.264719429801853,
"density_atomic": 0.020521975680880124,
"volume": 292.3695112644573,
"volume_molar": 29.344839179449455,
"formula_full": "Te2 Br4",
"formula_reduced": "TeBr2",
"formula_anonymous": "AB2",
"energy": -16.08359153,
"energy_per_atom": -2.6805985883333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.94759153,
"band_gap": 0.6717,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012695,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.411000Z",
"spacegroup": 136
},
{
"id": "mp-706528",
"created_at": "2022-09-04T14:40:42.746893Z",
"structure_string": "Cu2 H18 C2 S2 N8 Cl6 O2\n1.0\n7.505723 0.000000 0.000000\n-0.335624 8.934771 0.000000\n-1.412620 -3.734213 8.803597\nCu H C S N Cl O\n2 18 2 2 8 6 2\ndirect\n0.775371 0.908183 0.885401 Cu\n0.224629 0.091817 0.114599 Cu\n0.750717 0.362816 0.966205 H\n0.249283 0.637184 0.033795 H\n0.717547 0.529920 0.679704 H\n0.282453 0.470080 0.320296 H\n0.938969 0.493495 0.728718 H\n0.061031 0.506505 0.271282 H\n0.799309 0.495087 0.366678 H\n0.200691 0.504913 0.633322 H\n0.434251 0.917799 0.253092 H\n0.565749 0.082201 0.746908 H\n0.857086 0.092948 0.383948 H\n0.142914 0.907052 0.616052 H\n0.626047 0.754786 0.468540 H\n0.373953 0.245214 0.531460 H\n0.773367 0.405077 0.335391 H\n0.226633 0.594923 0.664609 H\n0.699310 0.402804 0.121060 H\n0.300690 0.597196 0.878940 H\n0.742152 0.794355 0.154653 C\n0.257848 0.205645 0.845347 C\n0.652989 0.039136 0.087920 S\n0.347011 0.960864 0.912080 S\n0.893538 0.726083 0.815686 N\n0.106462 0.273917 0.184314 N\n0.846402 0.579745 0.738957 N\n0.153598 0.420255 0.261043 N\n0.665669 0.931588 0.199269 N\n0.334331 0.068412 0.800731 N\n0.817009 0.675140 0.129605 N\n0.182991 0.324860 0.870395 N\n0.024853 0.800232 0.504947 Cl\n0.975147 0.199768 0.495053 Cl\n0.738810 0.068504 0.728929 Cl\n0.261190 0.931496 0.271071 Cl\n0.486522 0.708699 0.511544 Cl\n0.513478 0.291301 0.488456 Cl\n0.671589 0.320805 0.017990 O\n0.328411 0.679195 0.982010 O\n",
"nsites": 40,
"nelements": 7,
"elements": [
"Cu",
"H",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-Cu-H-N-O-S",
"density": 1.6598939493388,
"density_atomic": 0.06775227443344208,
"volume": 590.3860842235617,
"volume_molar": 8.88847025484876,
"formula_full": "Cu2 H18 C2 S2 N8 Cl6 O2",
"formula_reduced": "CuH9CSN4Cl3O",
"formula_anonymous": "ABCDE3F4G9",
"energy": -194.91918835,
"energy_per_atom": -4.87297970875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.97318835,
"band_gap": 1.4119,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.16e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.152000Z",
"spacegroup": 2
},
{
"id": "mp-1229148",
"created_at": "2022-09-04T14:40:42.770778Z",
"structure_string": "Ba13 B30 Pb2 O60\n1.0\n3.635125 6.981811 0.000000\n-3.635125 6.981811 0.000000\n0.000000 2.482113 30.026944\nBa B Pb O\n13 30 2 60\ndirect\n0.877478 0.478130 0.760073 Ba\n0.477360 0.077389 0.960386 Ba\n0.077352 0.677466 0.160416 Ba\n0.676461 0.275934 0.360799 Ba\n0.276608 0.876584 0.560469 Ba\n0.922611 0.522640 0.039614 Ba\n0.521870 0.122522 0.239927 Ba\n0.123416 0.723392 0.439531 Ba\n0.724066 0.323539 0.639201 Ba\n0.322534 0.922648 0.839584 Ba\n0.600165 0.200007 0.799974 Ba\n0.199975 0.800025 0.000000 Ba\n0.799993 0.399835 0.200026 Ba\n0.105169 0.558850 0.926377 B\n0.705172 0.158815 0.126390 B\n0.305242 0.762215 0.326597 B\n0.903728 0.363222 0.526516 B\n0.503665 0.959772 0.726312 B\n0.114665 0.471380 0.848419 B\n0.714683 0.071401 0.048430 B\n0.314837 0.671309 0.248754 B\n0.918884 0.270204 0.448669 B\n0.518757 0.870245 0.648326 B\n0.812729 0.802594 0.877705 B\n0.412749 0.402611 0.077711 B\n0.012347 0.002400 0.277743 B\n0.613899 0.603275 0.476779 B\n0.214260 0.203462 0.676745 B\n0.597389 0.587251 0.922289 B\n0.197406 0.187271 0.122295 B\n0.796538 0.785740 0.323255 B\n0.396725 0.386101 0.523221 B\n0.997600 0.987653 0.722257 B\n0.841185 0.294828 0.873610 B\n0.441150 0.894831 0.073623 B\n0.040228 0.496335 0.273688 B\n0.636778 0.096272 0.473484 B\n0.237785 0.694758 0.673403 B\n0.928599 0.285317 0.951570 B\n0.528620 0.885335 0.151581 B\n0.129755 0.481243 0.351674 B\n0.729796 0.081116 0.551331 B\n0.328691 0.685163 0.751246 B\n0.399907 0.000073 0.400012 Pb\n0.999927 0.600093 0.599988 Pb\n0.206346 0.427209 0.890016 O\n0.806342 0.027197 0.090025 O\n0.405711 0.627957 0.290532 O\n0.005945 0.227842 0.490764 O\n0.606614 0.827055 0.690245 O\n0.921655 0.664576 0.842730 O\n0.521713 0.264613 0.042736 O\n0.122147 0.864514 0.242787 O\n0.724323 0.461330 0.442532 O\n0.323851 0.061412 0.642471 O\n0.912767 0.749293 0.918579 O\n0.512775 0.349285 0.118589 O\n0.111657 0.950247 0.318622 O\n0.709968 0.551192 0.518158 O\n0.311046 0.150223 0.718123 O\n0.650715 0.487225 0.881411 O\n0.250707 0.087233 0.081421 O\n0.849777 0.688954 0.281877 O\n0.448808 0.290032 0.481842 O\n0.049753 0.888343 0.681378 O\n0.972803 0.193658 0.909975 O\n0.572791 0.793654 0.109984 O\n0.172945 0.393386 0.309755 O\n0.772158 0.994055 0.509236 O\n0.372043 0.594289 0.709468 O\n0.735387 0.478287 0.957264 O\n0.335424 0.078345 0.157270 O\n0.938588 0.676149 0.357529 O\n0.538670 0.275677 0.557468 O\n0.135486 0.877853 0.757213 O\n0.189229 0.500480 0.966092 O\n0.789187 0.100431 0.166109 O\n0.390288 0.706638 0.366394 O\n0.988598 0.308186 0.566373 O\n0.587483 0.901914 0.766085 O\n0.201068 0.338243 0.815712 O\n0.801123 0.938202 0.015733 O\n0.401484 0.537999 0.216068 O\n0.009401 0.136661 0.415776 O\n0.609026 0.736832 0.615427 O\n0.622550 0.974501 0.873490 O\n0.222578 0.574506 0.073496 O\n0.821560 0.173804 0.273541 O\n0.424437 0.777648 0.471835 O\n0.025418 0.378291 0.671791 O\n0.425494 0.777422 0.926504 O\n0.025499 0.377450 0.126510 O\n0.621709 0.974582 0.328209 O\n0.222352 0.575563 0.528165 O\n0.826196 0.178440 0.726459 O\n0.899569 0.210813 0.833891 O\n0.499520 0.810771 0.033908 O\n0.098086 0.412517 0.233915 O\n0.691814 0.011402 0.433627 O\n0.293362 0.609712 0.633606 O\n0.061798 0.198877 0.984267 O\n0.661757 0.798932 0.184288 O\n0.263168 0.390974 0.384573 O\n0.863339 0.990599 0.584224 O\n0.462001 0.598516 0.783932 O\n",
"nsites": 105,
"nelements": 4,
"elements": [
"Ba",
"B",
"Pb",
"O"
],
"chemical_system": "B-Ba-O-Pb",
"density": 3.7956994815968064,
"density_atomic": 0.0688907212862747,
"volume": 1524.1530069582745,
"volume_molar": 8.741584712076179,
"formula_full": "Ba13 B30 Pb2 O60",
"formula_reduced": "Ba13B30(PbO30)2",
"formula_anonymous": "A2B13C30D60",
"energy": -845.61147348,
"energy_per_atom": -8.053442604571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -804.39147348,
"band_gap": 4.0522,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0373286,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.834000Z",
"spacegroup": 5
},
{
"id": "mp-1245041",
"created_at": "2022-09-04T14:40:42.779267Z",
"structure_string": "Si100\n1.0\n12.653798 -1.387699 2.037969\n-1.437538 12.613952 -1.773289\n1.973539 -1.676174 12.668291\nSi\n100\ndirect\n0.883672 0.340779 0.168841 Si\n0.058932 0.682773 0.610024 Si\n0.120246 0.461280 0.726731 Si\n0.852182 0.450602 0.350605 Si\n0.903925 0.938030 0.991149 Si\n0.485770 0.940738 0.242009 Si\n0.366139 0.674171 0.802085 Si\n0.296047 0.717558 0.134519 Si\n0.567081 0.601354 0.503499 Si\n0.590453 0.875143 0.927030 Si\n0.953364 0.975402 0.759825 Si\n0.639840 0.151172 0.653235 Si\n0.350687 0.091914 0.630709 Si\n0.725438 0.801361 0.643074 Si\n0.528495 0.424633 0.721894 Si\n0.432716 0.708788 0.365262 Si\n0.717241 0.323380 0.119694 Si\n0.044840 0.524290 0.331134 Si\n0.040571 0.005062 0.572656 Si\n0.126248 0.797621 0.159857 Si\n0.600045 0.638989 0.977720 Si\n0.088881 0.056672 0.307294 Si\n0.087598 0.099203 0.050986 Si\n0.336425 0.311646 0.207239 Si\n0.617255 0.587890 0.662766 Si\n0.056965 0.579061 0.903940 Si\n0.364007 0.552382 0.102545 Si\n0.427206 0.434614 0.915345 Si\n0.427401 0.866236 0.080015 Si\n0.905432 0.774689 0.730377 Si\n0.838497 0.727778 0.905066 Si\n0.866776 0.085336 0.935922 Si\n0.537241 0.065401 0.516598 Si\n0.652234 0.884068 0.227012 Si\n0.998705 0.182186 0.570725 Si\n0.933416 0.755696 0.163313 Si\n0.024490 0.223998 0.328239 Si\n0.395105 0.815540 0.705184 Si\n0.313647 0.136547 0.371544 Si\n0.159487 0.980842 0.118900 Si\n0.922349 0.936831 0.272328 Si\n0.068215 0.713236 0.429261 Si\n0.309183 0.947791 0.385276 Si\n0.095273 0.018093 0.860246 Si\n0.786081 0.982871 0.436943 Si\n0.597755 0.889513 0.429270 Si\n0.167794 0.482718 0.976296 Si\n0.152688 0.859416 0.861151 Si\n0.849882 0.944716 0.570372 Si\n0.334992 0.954444 0.868651 Si\n0.270536 0.744268 0.335777 Si\n0.760420 0.086357 0.719776 Si\n0.469021 0.289902 0.418085 Si\n0.963090 0.429549 0.016418 Si\n0.764289 0.305523 0.449340 Si\n0.084724 0.410278 0.424709 Si\n0.532587 0.616909 0.174987 Si\n0.506898 0.423477 0.150680 Si\n0.694205 0.825573 0.024228 Si\n0.993719 0.751968 0.967712 Si\n0.832670 0.412352 0.725181 Si\n0.387496 0.563521 0.469463 Si\n0.585898 0.394235 0.282385 Si\n0.160987 0.315347 0.827107 Si\n0.576296 0.115147 0.209921 Si\n0.281538 0.281248 0.918769 Si\n0.824908 0.006635 0.186882 Si\n0.617319 0.051472 0.883120 Si\n0.410219 0.386488 0.606870 Si\n0.349946 0.119191 0.818118 Si\n0.530919 0.175135 0.843745 Si\n0.685445 0.336060 0.641753 Si\n0.217647 0.672148 0.966643 Si\n0.538007 0.690546 0.839563 Si\n0.201051 0.275769 0.107407 Si\n0.011075 0.491113 0.620925 Si\n0.752247 0.638790 0.193490 Si\n0.170154 0.460783 0.153228 Si\n0.726445 0.500550 0.902585 Si\n0.811942 0.640524 0.603421 Si\n0.937566 0.181182 0.181228 Si\n0.860596 0.723632 0.447182 Si\n0.217381 0.944353 0.578868 Si\n0.563747 0.362448 0.950344 Si\n0.692256 0.137623 0.033107 Si\n0.272204 0.395034 0.401654 Si\n0.217567 0.797508 0.663277 Si\n0.968539 0.256678 0.888286 Si\n0.791846 0.484701 0.046538 Si\n0.865361 0.174512 0.466058 Si\n0.609477 0.188569 0.390336 Si\n0.190322 0.251744 0.504869 Si\n0.888717 0.254916 0.748511 Si\n0.570783 0.793384 0.569931 Si\n0.721908 0.558536 0.348853 Si\n0.120856 0.900713 0.360713 Si\n0.411037 0.153814 0.186767 Si\n0.310416 0.535175 0.656813 Si\n0.351445 0.000850 0.053224 Si\n0.266934 0.243342 0.646242 Si\n",
"nsites": 100,
"nelements": 1,
"elements": [
"Si"
],
"chemical_system": "Si",
"density": 2.4313031507099865,
"density_atomic": 0.052132416403008225,
"volume": 1918.192305281856,
"volume_molar": 11.551624067156228,
"formula_full": "Si100",
"formula_reduced": "Si",
"formula_anonymous": "A",
"energy": -511.5003629099999,
"energy_per_atom": -5.115003629099999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -511.5003629099999,
"band_gap": 0.0355999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.182000Z",
"spacegroup": 1
},
{
"id": "mp-1079120",
"created_at": "2022-09-04T14:40:42.781626Z",
"structure_string": "Nb2 B4 Mo4\n1.0\n6.140033 0.000000 0.000000\n0.000000 6.140033 0.000000\n0.000000 0.000000 3.186834\nNb B Mo\n2 4 4\ndirect\n0.500000 0.500000 0.000000 Nb\n0.000000 0.000000 0.000000 Nb\n0.108956 0.608956 0.000000 B\n0.891044 0.391044 0.000000 B\n0.608956 0.891044 0.000000 B\n0.391044 0.108956 0.000000 B\n0.673955 0.173955 0.500000 Mo\n0.326045 0.826045 0.500000 Mo\n0.173955 0.326045 0.500000 Mo\n0.826045 0.673955 0.500000 Mo\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nb",
"B",
"Mo"
],
"chemical_system": "B-Mo-Nb",
"density": 8.469911631883804,
"density_atomic": 0.08323368977309384,
"volume": 120.14365850248062,
"volume_molar": 7.235220229233091,
"formula_full": "Nb2 B4 Mo4",
"formula_reduced": "Nb(BMo)2",
"formula_anonymous": "AB2C2",
"energy": -94.52038429,
"energy_per_atom": -9.452038429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.52038429,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002971,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.610000Z",
"spacegroup": 127
},
{
"id": "mp-1219204",
"created_at": "2022-09-04T14:40:42.791099Z",
"structure_string": "Sm2 Ga3 Ni1\n1.0\n2.194440 5.163093 0.000000\n-2.194440 5.163093 0.000000\n0.000000 4.993932 5.270252\nSm Ga Ni\n2 3 1\ndirect\n0.539700 0.539700 0.708827 Sm\n0.456502 0.456502 0.295380 Sm\n0.849725 0.849725 0.691431 Ga\n0.824132 0.824132 0.122271 Ga\n0.162715 0.162715 0.900225 Ga\n0.167225 0.167225 0.281865 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ni-Sm",
"density": 7.905830040180656,
"density_atomic": 0.05024076159556543,
"volume": 119.42494121206948,
"volume_molar": 11.986563437230124,
"formula_full": "Sm2 Ga3 Ni1",
"formula_reduced": "Sm2Ga3Ni",
"formula_anonymous": "AB2C3",
"energy": -28.00932838,
"energy_per_atom": -4.668221396666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.00932838,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00523,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.083000Z",
"spacegroup": 8
},
{
"id": "mp-684815",
"created_at": "2022-09-04T14:40:42.793145Z",
"structure_string": "Ba4 La2 Ti3 Nb2 O18\n1.0\n14.163837 -2.863482 0.000000\n14.163837 2.863482 0.000000\n13.584931 0.000000 4.925796\nBa La Ti Nb O\n4 2 3 2 18\ndirect\n0.139742 0.139742 0.139742 Ba\n0.311868 0.311868 0.311868 Ba\n0.688132 0.688132 0.688132 Ba\n0.860258 0.860258 0.860258 Ba\n0.414669 0.414669 0.414669 La\n0.585331 0.585331 0.585331 La\n0.221612 0.221612 0.221612 Ti\n0.500000 0.500000 0.500000 Ti\n0.778388 0.778388 0.778388 Ti\n0.053936 0.053936 0.053936 Nb\n0.946064 0.946064 0.946064 Nb\n0.082599 0.082599 0.576132 O\n0.576132 0.082599 0.082599 O\n0.082599 0.576132 0.082599 O\n0.690037 0.205810 0.205810 O\n0.205810 0.205810 0.690037 O\n0.205810 0.690037 0.205810 O\n0.635239 0.145404 0.635239 O\n0.145404 0.635239 0.635239 O\n0.635239 0.635239 0.145404 O\n0.854596 0.364761 0.364761 O\n0.364761 0.364761 0.854596 O\n0.364761 0.854596 0.364761 O\n0.794190 0.309963 0.794190 O\n0.309963 0.794190 0.794190 O\n0.794190 0.794190 0.309963 O\n0.917401 0.423868 0.917401 O\n0.917401 0.917401 0.423868 O\n0.423868 0.917401 0.917401 O\n",
"nsites": 29,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Nb",
"O"
],
"chemical_system": "Ba-La-Nb-O-Ti",
"density": 6.003319161592449,
"density_atomic": 0.07257987282113537,
"volume": 399.55980732381715,
"volume_molar": 8.29726000600864,
"formula_full": "Ba4 La2 Ti3 Nb2 O18",
"formula_reduced": "Ba4La2Ti3Nb2O18",
"formula_anonymous": "A2B2C3D4E18",
"energy": -250.98435056,
"energy_per_atom": -8.654632777931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.61835056,
"band_gap": 2.1891000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001219,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.613000Z",
"spacegroup": 166
}
]
}