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=12127",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12125",
"results": [
{
"id": "mp-1248231",
"created_at": "2022-09-04T14:39:33.751477Z",
"structure_string": "Al8 Si16 H8 C48 N8 Cl24\n1.0\n16.480171 0.000000 0.000000\n0.000000 9.105518 0.000000\n0.000000 0.000000 17.609406\nAl Si H C N Cl\n8 16 8 48 8 24\ndirect\n0.850445 0.017482 0.913280 Al\n0.350445 0.482518 0.086720 Al\n0.149555 0.517482 0.586720 Al\n0.649555 0.982518 0.413280 Al\n0.149555 0.982518 0.086720 Al\n0.649555 0.517482 0.913280 Al\n0.850445 0.482518 0.413280 Al\n0.350445 0.017482 0.586720 Al\n0.090845 0.161789 0.815488 Si\n0.590845 0.338211 0.184512 Si\n0.909155 0.661789 0.684512 Si\n0.409155 0.838211 0.315488 Si\n0.909155 0.838211 0.184512 Si\n0.409155 0.661789 0.815488 Si\n0.090845 0.338211 0.315488 Si\n0.590845 0.161789 0.684512 Si\n0.889057 0.379971 0.929394 Si\n0.389057 0.120029 0.070606 Si\n0.110943 0.879971 0.570606 Si\n0.610943 0.620029 0.429394 Si\n0.110943 0.620029 0.070606 Si\n0.610943 0.879971 0.929394 Si\n0.889057 0.120029 0.429394 Si\n0.389057 0.379971 0.570606 Si\n0.921008 0.178066 0.992359 H\n0.421008 0.321934 0.007641 H\n0.078992 0.678066 0.507641 H\n0.578992 0.821934 0.492359 H\n0.078992 0.821934 0.007641 H\n0.578992 0.678066 0.992359 H\n0.921008 0.321934 0.492359 H\n0.421008 0.178066 0.507641 H\n0.159887 -0.000067 0.782657 C\n0.659887 0.500067 0.217343 C\n0.840113 0.499933 0.717343 C\n0.340113 1.000067 0.282657 C\n0.840113 1.000067 0.217343 C\n0.340113 0.499933 0.782657 C\n0.159887 0.500067 0.282657 C\n0.659887 -0.000067 0.717343 C\n0.100907 0.025360 0.728097 C\n0.600907 0.474640 0.271903 C\n0.899093 0.525360 0.771903 C\n0.399093 0.974640 0.228097 C\n0.899093 0.974640 0.271903 C\n0.399093 0.525360 0.728097 C\n0.100907 0.474640 0.228097 C\n0.600907 0.025360 0.771903 C\n0.977507 0.486816 0.966646 C\n0.477507 0.013184 0.033354 C\n0.022493 0.986816 0.533354 C\n0.522493 0.513184 0.466646 C\n0.022493 0.513184 0.033354 C\n0.522493 0.986816 0.966646 C\n0.977507 0.013184 0.466646 C\n0.477507 0.486816 0.533354 C\n0.921289 0.485492 0.842487 C\n0.421289 0.014508 0.157513 C\n0.078711 0.985492 0.657513 C\n0.578711 0.514508 0.342487 C\n0.078711 0.514508 0.157513 C\n0.578711 0.985492 0.842487 C\n0.921289 0.014508 0.342487 C\n0.421289 0.485492 0.657513 C\n0.185654 0.049598 0.848326 C\n0.685654 0.450402 0.151674 C\n0.814346 0.549598 0.651674 C\n0.314346 0.950402 0.348326 C\n0.814346 0.950402 0.151674 C\n0.314346 0.549598 0.848326 C\n0.185654 0.450402 0.348326 C\n0.685654 0.049598 0.651674 C\n0.982904 0.536024 0.893325 C\n0.482904 0.963976 0.106675 C\n0.017096 0.036024 0.606675 C\n0.517096 0.463976 0.393325 C\n0.017096 0.463976 0.106675 C\n0.517096 0.036024 0.893325 C\n0.982904 0.963976 0.393325 C\n0.482904 0.536024 0.606675 C\n0.884986 0.197653 0.945586 N\n0.384986 0.302347 0.054414 N\n0.115014 0.697653 0.554414 N\n0.615014 0.802347 0.445586 N\n0.115014 0.802347 0.054414 N\n0.615014 0.697653 0.945586 N\n0.884986 0.302347 0.445586 N\n0.384986 0.197653 0.554414 N\n0.919295 0.852775 0.969521 Cl\n0.419295 0.647225 0.030479 Cl\n0.080705 0.352775 0.530479 Cl\n0.580705 0.147225 0.469521 Cl\n0.080705 0.147225 0.030479 Cl\n0.580705 0.352775 0.969521 Cl\n0.919295 0.647225 0.469521 Cl\n0.419295 0.852775 0.530479 Cl\n0.838628 0.981461 0.794974 Cl\n0.338628 0.518539 0.205026 Cl\n0.161372 0.481461 0.705026 Cl\n0.661372 0.018539 0.294974 Cl\n0.161372 0.018539 0.205026 Cl\n0.661372 0.481461 0.794974 Cl\n0.838628 0.518539 0.294974 Cl\n0.338628 0.981461 0.705026 Cl\n0.721402 0.997288 0.970738 Cl\n0.221402 0.502712 0.029262 Cl\n0.278598 0.497288 0.529262 Cl\n0.778598 0.002712 0.470738 Cl\n0.278598 0.002712 0.029262 Cl\n0.778598 0.497288 0.970738 Cl\n0.721402 0.502712 0.470738 Cl\n0.221402 0.997288 0.529262 Cl\n",
"nsites": 112,
"nelements": 6,
"elements": [
"Al",
"Si",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-Si",
"density": 1.3904810539137955,
"density_atomic": 0.0423844883776666,
"volume": 2642.47615783456,
"volume_molar": 14.208360158414015,
"formula_full": "Al8 Si16 H8 C48 N8 Cl24",
"formula_reduced": "AlSi2HC6NCl3",
"formula_anonymous": "ABCD2E3F6",
"energy": -691.19085684,
"energy_per_atom": -6.171346936071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -673.56685684,
"band_gap": 1.0668,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.262000Z",
"spacegroup": 61
},
{
"id": "mp-1204699",
"created_at": "2022-09-04T14:39:31.090087Z",
"structure_string": "Sn4 H40 C12 S4 N12 Cl8\n1.0\n13.848957 0.000000 0.000000\n0.000000 6.367963 0.000000\n-4.545663 0.000000 13.024714\nSn H C S N Cl\n4 40 12 4 12 8\ndirect\n0.179461 0.346412 0.045748 Sn\n0.820539 0.346412 0.454252 Sn\n0.820539 0.653588 0.954252 Sn\n0.179461 0.653588 0.545748 Sn\n0.468797 0.031640 0.124349 H\n0.531203 0.031640 0.375651 H\n0.531203 0.968360 0.875651 H\n0.468797 0.968360 0.624349 H\n0.305622 0.932549 0.091151 H\n0.694378 0.932549 0.408849 H\n0.694378 0.067451 0.908849 H\n0.305622 0.067451 0.591151 H\n0.584409 0.264963 0.143984 H\n0.415591 0.264963 0.356016 H\n0.415591 0.735037 0.856016 H\n0.584409 0.735037 0.643984 H\n0.561559 0.544205 0.137278 H\n0.438441 0.544205 0.362722 H\n0.438441 0.455795 0.862722 H\n0.561559 0.455795 0.637278 H\n0.158519 0.106449 0.200090 H\n0.841481 0.106449 0.299910 H\n0.841481 0.893551 0.799910 H\n0.158519 0.893551 0.700090 H\n0.208310 0.359899 0.248708 H\n0.791690 0.359899 0.251292 H\n0.791690 0.640101 0.751292 H\n0.208310 0.640101 0.748708 H\n0.074513 0.330517 0.178396 H\n0.925487 0.330517 0.321604 H\n0.925487 0.669483 0.821604 H\n0.074513 0.669483 0.678396 H\n0.062708 0.114987 0.886641 H\n0.937292 0.114987 0.613359 H\n0.937292 0.885013 0.113359 H\n0.062708 0.885013 0.386641 H\n0.075916 0.377406 0.844603 H\n0.924084 0.377406 0.655397 H\n0.924084 0.622594 0.155397 H\n0.075916 0.622594 0.344603 H\n0.178815 0.191170 0.863589 H\n0.821185 0.191170 0.636411 H\n0.821185 0.808830 0.136411 H\n0.178815 0.808830 0.363589 H\n0.435655 0.351988 0.105757 C\n0.564345 0.351988 0.394243 C\n0.564345 0.648012 0.894243 C\n0.435655 0.648012 0.605757 C\n0.151463 0.275835 0.186391 C\n0.848537 0.275835 0.313609 C\n0.848537 0.724165 0.813609 C\n0.151463 0.724165 0.686391 C\n0.116139 0.243366 0.889731 C\n0.883861 0.243366 0.610269 C\n0.883861 0.756634 0.110269 C\n0.116139 0.756634 0.389731 C\n0.345595 0.546684 0.074402 S\n0.654405 0.546684 0.425598 S\n0.654405 0.453316 0.925598 S\n0.345595 0.453316 0.574402 S\n0.311541 0.092176 0.083506 N\n0.688459 0.092176 0.416494 N\n0.688459 0.907824 0.916494 N\n0.311541 0.907824 0.583506 N\n0.408061 0.145825 0.106352 N\n0.591939 0.145825 0.393648 N\n0.591939 0.854175 0.893648 N\n0.408061 0.854175 0.606352 N\n0.535165 0.390721 0.131105 N\n0.464835 0.390721 0.368895 N\n0.464835 0.609279 0.868895 N\n0.535165 0.609279 0.631105 N\n0.111317 0.716365 0.023475 Cl\n0.888683 0.716365 0.476525 Cl\n0.888683 0.283635 0.976525 Cl\n0.111317 0.283635 0.523475 Cl\n0.398200 0.109407 0.844219 Cl\n0.601800 0.109407 0.655781 Cl\n0.601800 0.890593 0.155781 Cl\n0.398200 0.890593 0.344219 Cl\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Sn",
"H",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Sn",
"density": 1.7915229307994547,
"density_atomic": 0.06964728528000755,
"volume": 1148.644913845109,
"volume_molar": 8.64662669304165,
"formula_full": "Sn4 H40 C12 S4 N12 Cl8",
"formula_reduced": "SnH10C3SN3Cl2",
"formula_anonymous": "ABC2D3E3F10",
"energy": -419.90526168,
"energy_per_atom": -5.248815771,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.64926168,
"band_gap": 0.9189,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.107185,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.551000Z",
"spacegroup": 13
},
{
"id": "mp-1200272",
"created_at": "2022-09-04T14:39:29.262159Z",
"structure_string": "Li2 Yb2 Si12 H108 C36 N6\n1.0\n9.345849 0.000000 0.000000\n-2.621926 12.000159 0.000000\n-1.672024 -2.335899 16.922864\nLi Yb Si H C N\n2 2 12 108 36 6\ndirect\n0.324576 0.351921 0.292760 Li\n0.675424 0.648079 0.707240 Li\n0.265065 0.110947 0.251221 Yb\n0.734935 0.889053 0.748779 Yb\n0.351204 0.859769 0.174817 Si\n0.648796 0.140231 0.825183 Si\n0.081711 0.834934 0.260553 Si\n0.918289 0.165066 0.739447 Si\n0.525904 0.361352 0.185981 Si\n0.474096 0.638648 0.814019 Si\n0.217267 0.254126 0.106570 Si\n0.782733 0.745874 0.893430 Si\n0.361335 0.201152 0.439555 Si\n0.638665 0.798848 0.560445 Si\n0.115336 0.310633 0.395679 Si\n0.884664 0.689367 0.604321 Si\n0.233716 0.834192 0.033314 H\n0.766284 0.165808 0.966686 H\n0.371992 0.756145 0.044849 H\n0.628008 0.243855 0.955151 H\n0.194447 0.704292 0.072011 H\n0.805553 0.295708 0.927989 H\n0.361927 0.680624 0.233291 H\n0.638073 0.319376 0.766709 H\n0.527731 0.735222 0.194944 H\n0.472269 0.264778 0.805056 H\n0.493832 0.797067 0.287781 H\n0.506168 0.202933 0.712219 H\n0.468807 0.046123 0.133763 H\n0.531193 0.953877 0.866237 H\n0.572424 0.019057 0.219484 H\n0.427576 0.980943 0.780516 H\n0.585716 0.951041 0.125054 H\n0.414284 0.048959 0.874946 H\n0.031565 0.632797 0.194691 H\n0.968435 0.367203 0.805309 H\n0.869187 0.670977 0.221709 H\n0.130813 0.329023 0.778291 H\n0.940419 0.712690 0.134978 H\n0.059581 0.287310 0.865022 H\n0.213431 0.854186 0.398847 H\n0.786569 0.145814 0.601153 H\n0.040634 0.756087 0.387221 H\n0.959366 0.243913 0.612779 H\n0.194377 0.716378 0.349280 H\n0.805623 0.283622 0.650720 H\n0.993546 0.998277 0.326772 H\n0.006454 0.001723 0.673228 H\n0.902970 0.955122 0.228315 H\n0.097030 0.044878 0.771685 H\n0.848431 0.877185 0.305304 H\n0.151569 0.122815 0.694696 H\n0.669214 0.233989 0.120586 H\n0.330786 0.766011 0.879414 H\n0.786113 0.347219 0.185759 H\n0.213887 0.652781 0.814241 H\n0.685616 0.229379 0.223921 H\n0.314384 0.770621 0.776079 H\n0.568340 0.410407 0.336996 H\n0.431660 0.589593 0.663004 H\n0.690360 0.502840 0.290031 H\n0.309640 0.497160 0.709969 H\n0.509944 0.521562 0.292300 H\n0.490056 0.478438 0.707700 H\n0.528481 0.415101 0.048093 H\n0.471519 0.584899 0.951907 H\n0.470514 0.517803 0.111036 H\n0.529486 0.482197 0.888964 H\n0.658732 0.511534 0.118287 H\n0.341268 0.488466 0.881713 H\n0.215837 0.436303 0.052034 H\n0.784163 0.563697 0.947966 H\n0.035962 0.351323 0.045667 H\n0.964038 0.648677 0.954333 H\n0.121047 0.432133 0.136539 H\n0.878953 0.567867 0.863461 H\n0.356368 0.248807 0.987733 H\n0.643632 0.751193 0.012267 H\n0.303256 0.112566 0.015642 H\n0.696744 0.887434 0.984358 H\n0.170825 0.172631 0.964959 H\n0.829175 0.827369 0.035041 H\n0.072092 0.059214 0.127330 H\n0.927908 0.940786 0.872670 H\n0.016128 0.168490 0.187680 H\n0.983872 0.831510 0.812320 H\n0.958582 0.139859 0.085930 H\n0.041418 0.860141 0.914070 H\n0.456870 0.388799 0.526943 H\n0.543130 0.611201 0.473057 H\n0.548666 0.285138 0.555945 H\n0.451334 0.714862 0.444055 H\n0.597270 0.352535 0.473546 H\n0.402730 0.647465 0.526454 H\n0.538181 0.152612 0.344691 H\n0.461819 0.847388 0.655309 H\n0.554978 0.090916 0.431218 H\n0.445022 0.909084 0.568782 H\n0.407836 0.027080 0.357220 H\n0.592164 0.972920 0.642780 H\n0.194409 0.159718 0.545428 H\n0.805591 0.840282 0.454572 H\n0.178103 0.038393 0.476060 H\n0.821897 0.961607 0.523940 H\n0.335247 0.084203 0.548598 H\n0.664753 0.915797 0.451402 H\n0.078105 0.389358 0.265633 H\n0.921895 0.610642 0.734367 H\n0.017973 0.465565 0.344113 H\n0.982027 0.534435 0.655887 H\n0.207100 0.491176 0.336301 H\n0.792900 0.508824 0.663699 H\n0.887188 0.171727 0.326174 H\n0.112812 0.828273 0.673826 H\n0.913381 0.158068 0.428081 H\n0.086619 0.841932 0.571919 H\n0.844546 0.272225 0.397731 H\n0.155454 0.727775 0.602269 H\n0.240812 0.465874 0.506541 H\n0.759188 0.534126 0.493459 H\n0.049912 0.417673 0.512252 H\n0.950088 0.582327 0.487748 H\n0.175775 0.339665 0.545893 H\n0.824225 0.660335 0.454107 H\n0.280115 0.781256 0.071987 C\n0.719885 0.218744 0.928013 C\n0.441347 0.758869 0.227819 C\n0.558653 0.241131 0.772181 C\n0.508001 0.979864 0.162150 C\n0.491999 0.020136 0.837850 C\n0.971974 0.700944 0.196530 C\n0.028026 0.299056 0.803470 C\n0.137980 0.786017 0.357769 C\n0.862020 0.213983 0.642231 C\n0.944796 0.924512 0.281999 C\n0.055204 0.075488 0.718001 C\n0.680076 0.285354 0.178531 C\n0.319924 0.714646 0.821469 C\n0.574668 0.456545 0.285245 C\n0.425332 0.543455 0.714755 C\n0.545125 0.460016 0.108692 C\n0.454875 0.539984 0.891308 C\n0.141868 0.380321 0.084068 C\n0.858132 0.619679 0.915932 C\n0.267508 0.191406 0.010315 C\n0.732492 0.808594 0.989685 C\n0.054261 0.145645 0.130479 C\n0.945739 0.854355 0.869521 C\n0.503216 0.318300 0.504332 C\n0.496784 0.681700 0.495668 C\n0.472744 0.109692 0.387123 C\n0.527256 0.890308 0.612877 C\n0.256984 0.113319 0.508350 C\n0.743016 0.886681 0.491650 C\n0.105868 0.423307 0.328891 C\n0.894132 0.576693 0.671109 C\n0.922996 0.219322 0.385705 C\n0.077004 0.780678 0.614295 C\n0.150476 0.390200 0.499552 C\n0.849524 0.609800 0.500448 C\n0.225409 0.915589 0.222956 N\n0.774591 0.084411 0.777044 N\n0.352951 0.274647 0.186643 N\n0.647049 0.725353 0.813357 N\n0.249372 0.241460 0.366736 N\n0.750628 0.758540 0.633264 N\n",
"nsites": 166,
"nelements": 6,
"elements": [
"Li",
"Yb",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Yb",
"density": 1.1568842797511147,
"density_atomic": 0.08746382446076999,
"volume": 1897.927526304955,
"volume_molar": 6.885293202221109,
"formula_full": "Li2 Yb2 Si12 H108 C36 N6",
"formula_reduced": "LiYbSi6H54(C6N)3",
"formula_anonymous": "ABC3D6E18F54",
"energy": -869.4886110000001,
"energy_per_atom": -5.237883198795181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -867.322611,
"band_gap": 3.2962,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1478039,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.819000Z",
"spacegroup": 2
},
{
"id": "mp-759882",
"created_at": "2022-09-04T14:39:31.288126Z",
"structure_string": "Ag2 B2 H16 C8 N16 F8\n1.0\n5.571494 0.000000 0.000000\n-0.957983 9.658202 0.000000\n-2.487714 -0.339769 11.135304\nAg B H C N F\n2 2 16 8 16 8\ndirect\n0.525840 0.835050 0.491220 Ag\n0.474160 0.164950 0.508780 Ag\n0.106643 0.293940 0.019064 B\n0.893357 0.706060 0.980936 B\n0.206037 0.824933 0.811893 H\n0.157471 0.395679 0.789947 H\n0.495066 0.850890 0.907992 H\n0.418602 0.504566 0.855237 H\n0.240901 0.961064 0.100185 H\n0.310625 0.832617 0.204053 H\n0.350942 0.447824 0.408278 H\n0.296564 0.415454 0.252409 H\n0.703436 0.584546 0.747591 H\n0.649058 0.552176 0.591722 H\n0.689375 0.167383 0.795947 H\n0.759099 0.038936 0.899815 H\n0.581398 0.495434 0.144763 H\n0.504934 0.149110 0.092008 H\n0.842529 0.604321 0.210053 H\n0.793963 0.175067 0.188107 H\n0.055027 0.981096 0.648888 C\n0.030305 0.334520 0.571797 C\n0.380821 0.464867 0.675404 C\n0.423212 0.002140 0.784925 C\n0.576788 0.997860 0.215075 C\n0.619179 0.535133 0.324596 C\n0.969695 0.665480 0.428203 C\n0.944973 0.018904 0.351112 C\n0.165884 0.727275 0.436769 N\n0.372254 0.882380 0.836344 N\n0.308009 0.458435 0.779444 N\n0.245986 0.400014 0.572708 N\n0.142693 0.076700 0.390326 N\n0.269638 0.050200 0.688987 N\n0.362623 0.923103 0.168687 N\n0.404930 0.462061 0.328680 N\n0.595070 0.537939 0.671320 N\n0.637377 0.076897 0.831313 N\n0.730362 0.949800 0.311013 N\n0.857307 0.923300 0.609674 N\n0.754014 0.599986 0.427292 N\n0.691991 0.541565 0.220556 N\n0.627746 0.117620 0.163656 N\n0.834116 0.272725 0.563231 N\n0.050493 0.660617 0.084314 F\n0.019749 0.321707 0.124171 F\n0.118620 0.148127 0.006929 F\n0.651122 0.638395 0.968005 F\n0.348878 0.361605 0.031995 F\n0.881380 0.851873 0.993071 F\n0.980251 0.678293 0.875829 F\n0.949507 0.339383 0.915686 F\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Ag",
"B",
"H",
"C",
"N",
"F"
],
"chemical_system": "Ag-B-C-F-H-N",
"density": 2.011015988419892,
"density_atomic": 0.0867827312198795,
"volume": 599.1975508151355,
"volume_molar": 6.939330757799998,
"formula_full": "Ag2 B2 H16 C8 N16 F8",
"formula_reduced": "AgBH8C4(N2F)4",
"formula_anonymous": "ABC4D4E8F8",
"energy": -339.06367353,
"energy_per_atom": -6.520455260192308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.59167353,
"band_gap": 3.7801,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010874,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.805000Z",
"spacegroup": 2
},
{
"id": "mp-1176364",
"created_at": "2022-09-04T14:39:28.185677Z",
"structure_string": "Na6 Li6 Fe4 P4 C4 O28\n1.0\n6.641840 0.000000 0.000000\n-0.080373 8.773772 0.000000\n-0.000491 -0.332452 10.192341\nNa Li Fe P C O\n6 6 4 4 4 28\ndirect\n0.247410 0.917231 0.879040 Na\n0.247119 0.915594 0.381048 Na\n0.999122 0.740170 0.121087 Na\n0.500629 0.740686 0.122182 Na\n0.502001 0.254183 0.875757 Na\n0.502288 0.259483 0.376310 Na\n0.022609 0.726171 0.618683 Li\n0.476033 0.725394 0.619758 Li\n0.981201 0.271893 0.882852 Li\n0.983057 0.274101 0.382580 Li\n0.766570 0.090616 0.624637 Li\n0.765140 0.093865 0.126648 Li\n0.749169 0.643012 0.881107 Fe\n0.749913 0.651156 0.397623 Fe\n0.244077 0.348198 0.611948 Fe\n0.244242 0.351873 0.107412 Fe\n0.244417 0.586953 0.847243 P\n0.244046 0.582591 0.359500 P\n0.753836 0.408718 0.649360 P\n0.752257 0.408181 0.145432 P\n0.758540 0.953647 0.861607 C\n0.759882 0.955201 0.364001 C\n0.246836 0.047883 0.634858 C\n0.246025 0.059829 0.137609 C\n0.250382 0.899717 0.639451 O\n0.252272 0.913369 0.147485 O\n0.752221 0.919570 0.985073 O\n0.753652 0.914874 0.485538 O\n0.746061 0.845198 0.771000 O\n0.749174 0.849902 0.270125 O\n0.063013 0.686369 0.889983 O\n0.434639 0.675909 0.894654 O\n0.062980 0.683672 0.405653 O\n0.435792 0.671423 0.410378 O\n0.248828 0.572218 0.692620 O\n0.752540 0.574129 0.597239 O\n0.248921 0.568146 0.206813 O\n0.747198 0.564177 0.079137 O\n0.232625 0.424837 0.903560 O\n0.777426 0.422258 0.801967 O\n0.229842 0.420968 0.414481 O\n0.774546 0.433232 0.297261 O\n0.559480 0.316806 0.614669 O\n0.926809 0.309302 0.590397 O\n0.559426 0.311033 0.115126 O\n0.928508 0.307153 0.091625 O\n0.238415 0.133454 0.741275 O\n0.234852 0.148902 0.241795 O\n0.251045 0.115172 0.522885 O\n0.250559 0.120373 0.022657 O\n0.776496 0.094100 0.826166 O\n0.775876 0.097104 0.332704 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.859746191339641,
"density_atomic": 0.08754969645365361,
"volume": 593.948375680861,
"volume_molar": 6.878539851006742,
"formula_full": "Na6 Li6 Fe4 P4 C4 O28",
"formula_reduced": "Na3Li3Fe2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -369.96910792,
"energy_per_atom": -7.114790536923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.70910792,
"band_gap": 1.1039999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.186000Z",
"spacegroup": 1
},
{
"id": "mp-1234260",
"created_at": "2022-09-04T14:39:33.344922Z",
"structure_string": "Mg1 Mn3 V1 Cr2 P6 O24\n1.0\n8.606677 -0.145588 -0.180417\n4.398698 -7.585270 -0.004530\n4.463541 -2.506291 -7.156266\nMg Mn V Cr P O\n1 3 1 2 6 24\ndirect\n0.254734 0.628456 0.244791 Mg\n0.045705 0.652017 0.655571 Mn\n0.458994 0.860065 0.838925 Mn\n0.936621 0.351164 0.351732 Mn\n0.566333 0.137165 0.151206 V\n0.996238 0.007032 0.992676 Cr\n0.504591 0.495537 0.504670 Cr\n0.254952 0.239981 0.549025 P\n0.249577 0.954516 0.248884 P\n0.239861 0.540386 0.960099 P\n0.724650 0.448883 0.069188 P\n0.756099 0.060347 0.747571 P\n0.777344 0.741503 0.426077 P\n0.063545 0.104853 0.322229 O\n0.051148 0.495737 0.096330 O\n0.081284 0.321450 0.495049 O\n0.211723 0.102653 0.756309 O\n0.440956 0.142305 0.411042 O\n0.298462 0.407989 0.529848 O\n0.212857 0.925486 0.106666 O\n0.289433 0.744956 0.392340 O\n0.525592 0.592244 0.055008 O\n0.295002 0.555643 0.754348 O\n0.767014 0.245910 0.078386 O\n0.569422 0.029061 0.818305 O\n0.431677 0.996362 0.174925 O\n0.199229 0.735784 0.970242 O\n0.702110 0.425683 0.267686 O\n0.402491 0.392793 0.034580 O\n0.727848 0.262747 0.590527 O\n0.778950 0.086653 0.900333 O\n0.732689 0.591381 0.419082 O\n0.619185 0.796517 0.597612 O\n0.787709 0.901967 0.230002 O\n0.980498 0.675346 0.427683 O\n0.888731 0.510505 0.902208 O\n0.942365 0.910354 0.678844 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Mg-Mn-O-P-V",
"density": 3.3105590417165884,
"density_atomic": 0.08071686999888757,
"volume": 458.39240298230015,
"volume_molar": 7.46082047047042,
"formula_full": "Mg1 Mn3 V1 Cr2 P6 O24",
"formula_reduced": "MgMn3VCr2(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -302.60612912,
"energy_per_atom": -8.17854403027027,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.41612912,
"band_gap": 0.5122,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.237000Z",
"spacegroup": 1
},
{
"id": "mp-1176585",
"created_at": "2022-09-04T14:39:28.581943Z",
"structure_string": "Na10 Li2 Fe4 P4 C4 O28\n1.0\n6.742650 0.000000 0.000000\n0.058487 8.916207 0.000000\n0.010363 0.199358 10.363924\nNa Li Fe P C O\n10 2 4 4 4 28\ndirect\n0.749214 0.917209 0.120216 Na\n0.755335 0.918684 0.618062 Na\n0.997577 0.735023 0.377388 Na\n0.501018 0.735716 0.377228 Na\n0.995775 0.737846 0.874132 Na\n0.505440 0.736848 0.874624 Na\n0.495343 0.262648 0.123573 Na\n0.002599 0.262930 0.125217 Na\n0.499157 0.261330 0.625617 Na\n0.241680 0.083698 0.877088 Na\n0.027071 0.281527 0.613108 Li\n0.243388 0.095608 0.376210 Li\n0.247930 0.646033 0.109249 Fe\n0.251557 0.644013 0.615580 Fe\n0.754128 0.347663 0.392946 Fe\n0.752567 0.354530 0.884449 Fe\n0.748240 0.583619 0.146812 P\n0.757812 0.584551 0.647888 P\n0.251715 0.408457 0.357946 P\n0.246028 0.409764 0.850953 P\n0.248809 0.938383 0.144763 C\n0.240683 0.955577 0.624043 C\n0.750735 0.057345 0.364264 C\n0.750151 0.060766 0.864154 C\n0.748029 0.913030 0.354690 O\n0.748154 0.916439 0.853870 O\n0.247624 0.889917 0.026506 O\n0.249223 0.911559 0.505534 O\n0.246860 0.840153 0.239177 O\n0.252314 0.854489 0.718490 O\n0.933354 0.678903 0.106829 O\n0.562237 0.680570 0.108618 O\n0.936570 0.685609 0.609341 O\n0.568142 0.672138 0.604637 O\n0.749674 0.558122 0.296612 O\n0.249912 0.561152 0.426413 O\n0.753531 0.564333 0.798512 O\n0.252044 0.567905 0.911079 O\n0.746357 0.431085 0.079367 O\n0.243944 0.435517 0.208894 O\n0.773242 0.426600 0.587760 O\n0.230008 0.429311 0.699942 O\n0.439230 0.312317 0.392704 O\n0.072704 0.307815 0.401919 O\n0.434399 0.315761 0.884675 O\n0.067203 0.316948 0.901012 O\n0.756625 0.143903 0.261217 O\n0.753514 0.148188 0.762158 O\n0.748280 0.119737 0.476840 O\n0.749285 0.122157 0.977446 O\n0.251729 0.080495 0.169217 O\n0.221862 0.096085 0.651036 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.8971829468148074,
"density_atomic": 0.08345807527891282,
"volume": 623.0673284306945,
"volume_molar": 7.215767605320755,
"formula_full": "Na10 Li2 Fe4 P4 C4 O28",
"formula_reduced": "Na5LiFe2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -366.81798995,
"energy_per_atom": -7.054192114423078,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.55798995,
"band_gap": 3.5469,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999451,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.604000Z",
"spacegroup": 1
},
{
"id": "mp-1177293",
"created_at": "2022-09-04T14:39:33.703748Z",
"structure_string": "Li4 Ti1 Cr2 Ni3 P6 O24\n1.0\n8.527964 0.000000 0.000000\n4.047963 7.533679 0.000000\n4.209536 2.511498 7.224208\nLi Ti Cr Ni P O\n4 1 2 3 6 24\ndirect\n0.639092 0.850116 0.254845 Li\n0.356724 0.143611 0.697506 Li\n0.149818 0.699997 0.360978 Li\n0.703954 0.365268 0.153548 Li\n0.150309 0.152886 0.149795 Ti\n0.008212 0.995335 0.987958 Cr\n0.499268 0.492461 0.512636 Cr\n0.853164 0.851770 0.856631 Ni\n0.646258 0.646732 0.643854 Ni\n0.350974 0.352244 0.351448 Ni\n0.039704 0.454118 0.756368 P\n0.750791 0.042940 0.452389 P\n0.454172 0.760215 0.045561 P\n0.559792 0.255543 0.955063 P\n0.249697 0.949625 0.547633 P\n0.954626 0.552720 0.251833 P\n0.491300 0.740550 0.866576 O\n0.888866 0.476891 0.696525 O\n0.747590 0.090960 0.937208 O\n0.706744 0.892732 0.444543 O\n0.388114 0.186245 0.017171 O\n0.553888 0.415872 0.772376 O\n0.098824 0.912192 0.735633 O\n0.420741 0.769233 0.523508 O\n0.988613 0.590766 0.846603 O\n0.756555 0.554263 0.400492 O\n0.092891 0.240277 0.896920 O\n0.816163 0.978395 0.610560 O\n0.179994 0.014714 0.381144 O\n0.927314 0.750454 0.100880 O\n0.234783 0.456408 0.589019 O\n0.019084 0.390179 0.178813 O\n0.578770 0.233457 0.457417 O\n0.897598 0.109849 0.252962 O\n0.441938 0.583696 0.225511 O\n0.595109 0.826787 0.039475 O\n0.309892 0.105769 0.521823 O\n0.240665 0.903505 0.094886 O\n0.102551 0.523750 0.320612 O\n0.532458 0.310475 0.111298 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Ti",
"Cr",
"Ni",
"P",
"O"
],
"chemical_system": "Cr-Li-Ni-O-P-Ti",
"density": 3.311293098502172,
"density_atomic": 0.08618214114769424,
"volume": 464.1332817601989,
"volume_molar": 6.987689885401645,
"formula_full": "Li4 Ti1 Cr2 Ni3 P6 O24",
"formula_reduced": "Li4TiCr2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -302.16859566,
"energy_per_atom": -7.5542148915,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.05959566,
"band_gap": 1.3658,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000312,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.419000Z",
"spacegroup": 1
},
{
"id": "mp-720849",
"created_at": "2022-09-04T14:39:35.035040Z",
"structure_string": "Na8 H24 Pt4 C16 N16 O12\n1.0\n7.371481 0.000000 0.000000\n0.803910 9.076896 0.000000\n0.730333 0.183287 15.487910\nNa H Pt C N O\n8 24 4 16 16 12\ndirect\n0.457009 0.755011 0.754827 Na\n0.542991 0.244989 0.245173 Na\n0.760627 0.433454 0.807758 Na\n0.239373 0.566546 0.192242 Na\n0.693049 0.072062 0.688372 Na\n0.306951 0.927938 0.311628 Na\n0.000000 0.500000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.536109 0.636527 0.931075 H\n0.463891 0.363473 0.068925 H\n0.416175 0.523163 0.898062 H\n0.583825 0.476837 0.101938 H\n0.070507 0.599902 0.815665 H\n0.929493 0.400098 0.184335 H\n0.915758 0.709553 0.852828 H\n0.084242 0.290447 0.147172 H\n0.568541 0.650069 0.272867 H\n0.431459 0.349931 0.727133 H\n0.556844 0.736208 0.188960 H\n0.443156 0.263792 0.811040 H\n0.983988 0.762609 0.312556 H\n0.016012 0.237391 0.687444 H\n0.985633 0.842118 0.225160 H\n0.014367 0.157882 0.774840 H\n0.514177 0.864143 0.577130 H\n0.485823 0.135857 0.422870 H\n0.373925 0.985142 0.614193 H\n0.626075 0.014858 0.385807 H\n0.906353 0.793905 0.649489 H\n0.093647 0.206095 0.350511 H\n0.035917 0.896386 0.688200 H\n0.964083 0.103614 0.311800 H\n0.246284 0.012214 0.987174 Pt\n0.753716 0.987786 0.012826 Pt\n0.247900 0.487071 0.516850 Pt\n0.752100 0.512929 0.483150 Pt\n0.272934 0.220693 0.952795 C\n0.727066 0.779307 0.047205 C\n0.218608 0.805581 0.024623 C\n0.781392 0.194419 0.975377 C\n0.198443 0.963831 0.865899 C\n0.801557 0.036169 0.134101 C\n0.296495 0.058873 0.107963 C\n0.703505 0.941127 0.892037 C\n0.235761 0.542545 0.640413 C\n0.764239 0.457455 0.359587 C\n0.267304 0.431884 0.393513 C\n0.732696 0.568116 0.606487 C\n0.230633 0.277958 0.551846 C\n0.769367 0.722042 0.448154 C\n0.260812 0.695758 0.480369 C\n0.739188 0.304242 0.519631 C\n0.288853 0.344660 0.934100 N\n0.711147 0.655340 0.065900 N\n0.200092 0.685124 0.049077 N\n0.799908 0.314876 0.950923 N\n0.171603 0.935758 0.794079 N\n0.828397 0.064242 0.205921 N\n0.328005 0.086366 0.179184 N\n0.671995 0.913634 0.820816 N\n0.232952 0.572642 0.713928 N\n0.767048 0.427358 0.286072 N\n0.284172 0.399196 0.320437 N\n0.715828 0.600804 0.679563 N\n0.217366 0.154860 0.573182 N\n0.782634 0.845140 0.426818 N\n0.264145 0.818390 0.456422 N\n0.735855 0.181610 0.543578 N\n0.505138 0.592058 0.877564 O\n0.494862 0.407942 0.122436 O\n0.966472 0.607441 0.858430 O\n0.033528 0.392559 0.141570 O\n0.485718 0.720156 0.242745 O\n0.514282 0.279844 0.757255 O\n0.060949 0.772571 0.260456 O\n0.939051 0.227429 0.739544 O\n0.476778 0.914605 0.630617 O\n0.523222 0.085395 0.369383 O\n0.947917 0.892348 0.642457 O\n0.052083 0.107652 0.357543 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"H",
"Pt",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-Pt",
"density": 2.5585377259539617,
"density_atomic": 0.07719782432618136,
"volume": 1036.298635334316,
"volume_molar": 7.800920314223951,
"formula_full": "Na8 H24 Pt4 C16 N16 O12",
"formula_reduced": "Na2H6PtC4N4O3",
"formula_anonymous": "AB2C3D4E4F6",
"energy": -513.4671527200001,
"energy_per_atom": -6.4183394090000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -499.44715272,
"band_gap": 2.4515,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.318000Z",
"spacegroup": 2
},
{
"id": "mp-1233619",
"created_at": "2022-09-04T14:39:31.285285Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.485610 0.379626 -0.875580\n-1.177751 7.130441 -2.811579\n0.532385 -0.169126 10.086412\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.223838 0.859982 0.074512 Sr\n0.788711 0.193582 0.967021 Sr\n0.226497 0.696640 0.737336 Mg\n0.001229 0.300446 0.596328 Zn\n0.910721 0.630587 0.335843 Zn\n0.540225 0.828619 0.494197 Sn\n0.408290 0.204262 0.495675 Sn\n0.360098 0.397492 0.236678 P\n0.690291 0.616405 0.769057 P\n0.783372 0.957407 0.255828 P\n0.212073 0.048778 0.749412 P\n0.952996 0.639343 0.843423 O\n0.629821 0.437781 0.217532 O\n0.629704 0.774770 0.716184 O\n0.989341 0.157942 0.733363 O\n0.484114 0.608075 0.857383 O\n0.197789 0.854567 0.610258 O\n0.803663 0.135223 0.399527 O\n0.187177 0.977001 0.872901 O\n0.345544 0.226301 0.282961 O\n0.805885 0.004182 0.122151 O\n0.186599 0.359358 0.100117 O\n0.272096 0.573865 0.363325 O\n0.686761 0.425291 0.629105 O\n0.543616 0.843510 0.241722 O\n0.995576 0.830427 0.265323 O\n0.453497 0.158907 0.770338 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.943856640639451,
"density_atomic": 0.06766738060226918,
"volume": 399.0105684554099,
"volume_molar": 8.899621510985535,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -184.84561373,
"energy_per_atom": -6.846133841851851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.85361373,
"band_gap": 1.1385,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.517000Z",
"spacegroup": 1
},
{
"id": "mp-559113",
"created_at": "2022-09-04T14:39:34.162994Z",
"structure_string": "Sc2 H48 C6 S6 N18 O30\n1.0\n6.515911 -9.793787 0.000000\n6.515911 9.793787 0.000000\n-8.204713 0.000000 8.429593\nSc H C S N O\n2 48 6 6 18 30\ndirect\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Sc\n0.000636 0.770416 0.404677 H\n0.345641 0.205700 0.564546 H\n0.016191 0.669482 0.052056 H\n0.435454 0.654359 0.794300 H\n0.253474 0.172238 0.648275 H\n0.185798 0.840529 0.187707 H\n0.335706 0.463757 0.951004 H\n0.351725 0.746526 0.827762 H\n0.664294 0.536243 0.048996 H\n0.052056 0.016191 0.669482 H\n0.983809 0.330518 0.947944 H\n0.123250 0.563424 0.494758 H\n0.205700 0.564546 0.345641 H\n0.999364 0.229584 0.595323 H\n0.648275 0.253474 0.172238 H\n0.840529 0.187707 0.185798 H\n0.933963 0.232139 0.707501 H\n0.463757 0.951004 0.335706 H\n0.794300 0.435454 0.654359 H\n0.048996 0.664294 0.536243 H\n0.232139 0.707501 0.933963 H\n0.947944 0.983809 0.330518 H\n0.669482 0.052056 0.016191 H\n0.563424 0.494758 0.123250 H\n0.292499 0.066037 0.767861 H\n0.767861 0.292499 0.066037 H\n0.812293 0.814202 0.159471 H\n0.066037 0.767861 0.292499 H\n0.505242 0.876750 0.436576 H\n0.876750 0.436576 0.505242 H\n0.159471 0.812293 0.814202 H\n0.330518 0.947944 0.983809 H\n0.436576 0.505242 0.876750 H\n0.187707 0.185798 0.840529 H\n0.951004 0.335706 0.463757 H\n0.564546 0.345641 0.205700 H\n0.770416 0.404677 0.000636 H\n0.172238 0.648275 0.253474 H\n0.746526 0.827762 0.351725 H\n0.827762 0.351725 0.746526 H\n0.654359 0.794300 0.435454 H\n0.229584 0.595323 0.999364 H\n0.707501 0.933963 0.232139 H\n0.536243 0.048996 0.664294 H\n0.494758 0.123250 0.563424 H\n0.814202 0.159471 0.812293 H\n0.595323 0.999364 0.229584 H\n0.404677 0.000636 0.770416 H\n0.396322 0.110952 0.671487 C\n0.889048 0.328513 0.603678 C\n0.603678 0.889048 0.328513 C\n0.328513 0.603678 0.889048 C\n0.671487 0.396322 0.110952 C\n0.110952 0.671487 0.396322 C\n0.123355 0.254727 0.379992 S\n0.745273 0.620008 0.876645 S\n0.254727 0.379992 0.123355 S\n0.876645 0.745273 0.620008 S\n0.620008 0.876645 0.745273 S\n0.379992 0.123355 0.254727 S\n0.665729 0.823472 0.367640 N\n0.632360 0.334271 0.176528 N\n0.751246 0.370303 0.062885 N\n0.367640 0.665729 0.823472 N\n0.062885 0.751246 0.370303 N\n0.488127 0.098698 0.635691 N\n0.334271 0.176528 0.632360 N\n0.176528 0.632360 0.334271 N\n0.511873 0.901302 0.364309 N\n0.635691 0.488127 0.098698 N\n0.098698 0.635691 0.488127 N\n0.629697 0.937115 0.248754 N\n0.901302 0.364309 0.511873 N\n0.364309 0.511873 0.901302 N\n0.823472 0.367640 0.665729 N\n0.370303 0.062885 0.751246 N\n0.248754 0.629697 0.937115 N\n0.937115 0.248754 0.629697 N\n0.955529 0.886835 0.781953 O\n0.218047 0.044471 0.113165 O\n0.113165 0.218047 0.044471 O\n0.919844 0.802069 0.540179 O\n0.140126 0.128292 0.728126 O\n0.473264 0.300328 0.353456 O\n0.802069 0.540179 0.919844 O\n0.651769 0.635043 0.928274 O\n0.271874 0.859874 0.871708 O\n0.364957 0.071726 0.348231 O\n0.128292 0.728126 0.140126 O\n0.781953 0.955529 0.886835 O\n0.071726 0.348231 0.364957 O\n0.859874 0.871708 0.271874 O\n0.526736 0.699672 0.646544 O\n0.540179 0.919844 0.802069 O\n0.646544 0.526736 0.699672 O\n0.348231 0.364957 0.071726 O\n0.635043 0.928274 0.651769 O\n0.044471 0.113165 0.218047 O\n0.886835 0.781953 0.955529 O\n0.871708 0.271874 0.859874 O\n0.300328 0.353456 0.473264 O\n0.080156 0.197931 0.459821 O\n0.728126 0.140126 0.128292 O\n0.353456 0.473264 0.300328 O\n0.699672 0.646544 0.526736 O\n0.459821 0.080156 0.197931 O\n0.928274 0.651769 0.635043 O\n0.197931 0.459821 0.080156 O\n",
"nsites": 110,
"nelements": 6,
"elements": [
"Sc",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-Sc",
"density": 1.7515601711413566,
"density_atomic": 0.10224222330401271,
"volume": 1075.876447570197,
"volume_molar": 5.890072188760442,
"formula_full": "Sc2 H48 C6 S6 N18 O30",
"formula_reduced": "ScH24C3S3(N3O5)3",
"formula_anonymous": "AB3C3D9E15F24",
"energy": -679.0588290400001,
"energy_per_atom": -6.173262082181819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -651.95082904,
"band_gap": 4.2948,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025163,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.684000Z",
"spacegroup": 148
},
{
"id": "mp-1234423",
"created_at": "2022-09-04T14:39:31.174464Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.309153 0.095959 -2.658465\n-0.585141 7.682777 -1.626364\n-0.117258 -0.193759 10.610052\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827042 0.133881 0.764733 K\n0.258896 0.895511 0.215693 K\n0.631381 0.783350 0.844240 Mg\n0.661957 0.323230 0.339055 Fe\n0.270673 0.669476 0.642112 Fe\n0.496052 0.489760 0.008862 Fe\n0.008089 0.004158 0.484093 Fe\n0.693404 0.736193 0.531993 P\n0.348595 0.264500 0.486162 P\n0.307212 0.082488 0.815641 P\n0.689666 0.915425 0.175186 P\n0.055425 0.600102 0.848699 P\n0.926061 0.406105 0.163862 P\n0.729338 0.549551 0.479088 O\n0.291472 0.443814 0.531324 O\n0.820568 0.879913 0.530298 O\n0.195603 0.118362 0.433676 O\n0.598678 0.082068 0.205363 O\n0.402685 0.913549 0.784171 O\n0.442580 0.237263 0.893494 O\n0.555634 0.756450 0.112965 O\n0.879059 0.898439 0.277213 O\n0.142296 0.107064 0.691619 O\n0.878620 0.361341 0.277560 O\n0.085229 0.671868 0.739911 O\n0.787928 0.465288 0.046293 O\n0.200231 0.540688 0.960743 O\n0.451503 0.248261 0.386608 O\n0.668707 0.772243 0.671953 O\n0.846514 0.203739 0.478192 F\n0.154456 0.802133 0.494622 F\n0.506478 0.425276 0.194066 F\n0.486818 0.585011 0.826797 F\n0.744750 0.935245 0.035778 F\n0.210099 0.046140 0.919772 F\n0.886561 0.459432 0.776886 F\n0.101168 0.537380 0.229019 F\n0.495832 0.219885 0.623095 F\n0.495903 0.765582 0.425739 F\n0.015358 0.242566 0.099183 F\n0.947913 0.743937 0.922992 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.7956407895231825,
"density_atomic": 0.06932495915255779,
"volume": 591.4175861218272,
"volume_molar": 8.686829150158697,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.27726416,
"energy_per_atom": -6.8848113209756105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.71726416,
"band_gap": 1.5893000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.720000Z",
"spacegroup": 1
}
]
}