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=-decomposes_to&page=12124",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12122",
"results": [
{
"id": "mp-1034246",
"created_at": "2022-09-04T14:48:05.992762Z",
"structure_string": "Rb1 Mg14 Cr1 O16\n1.0\n8.694550 0.000000 0.000000\n0.000000 8.709812 0.000000\n0.000000 0.000000 4.398154\nRb Mg Cr O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.254119 0.500000 Mg\n0.000000 0.745881 0.500000 Mg\n0.500000 0.250152 0.500000 Mg\n0.500000 0.749848 0.500000 Mg\n0.258620 0.000000 0.500000 Mg\n0.251072 0.500000 0.500000 Mg\n0.741380 0.000000 0.500000 Mg\n0.748928 0.500000 0.500000 Mg\n0.254857 0.249614 0.000000 Mg\n0.254857 0.750386 0.000000 Mg\n0.745143 0.249614 0.000000 Mg\n0.745143 0.750386 0.000000 Mg\n0.000000 0.500000 0.000000 Cr\n0.280044 0.000000 0.000000 O\n0.246332 0.500000 0.000000 O\n0.719956 0.000000 0.000000 O\n0.753668 0.500000 0.000000 O\n0.249001 0.250917 0.500000 O\n0.249001 0.749083 0.500000 O\n0.750999 0.250917 0.500000 O\n0.750999 0.749083 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.278473 0.000000 O\n0.000000 0.721527 0.000000 O\n0.500000 0.259916 0.000000 O\n0.500000 0.740084 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-O-Rb",
"density": 3.658100879181542,
"density_atomic": 0.09607793408537331,
"volume": 333.06294837236317,
"volume_molar": 6.267974865746825,
"formula_full": "Rb1 Mg14 Cr1 O16",
"formula_reduced": "RbMg14CrO16",
"formula_anonymous": "ABC14D16",
"energy": -200.0699691,
"energy_per_atom": -6.252186534375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.0789691,
"band_gap": 3.4819999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.3034779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.148000Z",
"spacegroup": 47
},
{
"id": "mp-685942",
"created_at": "2022-09-04T14:48:06.331133Z",
"structure_string": "Ti4 Mo30 Se40\n1.0\n8.911907 0.000000 0.000000\n-0.625500 12.174762 0.000000\n-3.563574 -3.084695 14.526482\nTi Mo Se\n4 30 40\ndirect\n0.055325 0.379347 0.687999 Ti\n0.944675 0.620653 0.312001 Ti\n0.345988 0.218508 0.110162 Ti\n0.654012 0.781492 0.889838 Ti\n0.574681 0.503265 0.618696 Mo\n0.677979 0.295077 0.608666 Mo\n0.396470 0.338857 0.645385 Mo\n0.208690 0.056723 0.551374 Mo\n0.934819 0.108428 0.593743 Mo\n0.976300 0.102725 0.416029 Mo\n0.023700 0.897275 0.583971 Mo\n0.065181 0.891572 0.406257 Mo\n0.791310 0.943277 0.448626 Mo\n0.603530 0.661143 0.354615 Mo\n0.322021 0.704923 0.391334 Mo\n0.381544 0.703660 0.221272 Mo\n0.425319 0.496735 0.381304 Mo\n0.469171 0.493844 0.208007 Mo\n0.190413 0.537918 0.243522 Mo\n0.004987 0.261202 0.153967 Mo\n0.723073 0.303360 0.190090 Mo\n0.779712 0.302723 0.018875 Mo\n0.824504 0.095601 0.178694 Mo\n0.870497 0.096546 0.008447 Mo\n0.591554 0.137112 0.042557 Mo\n0.408446 0.862888 0.957443 Mo\n0.129503 0.903454 0.991553 Mo\n0.175496 0.904399 0.821306 Mo\n0.220288 0.697277 0.981125 Mo\n0.276927 0.696640 0.809910 Mo\n0.995013 0.738798 0.846033 Mo\n0.809587 0.462082 0.756478 Mo\n0.530829 0.506156 0.791993 Mo\n0.618456 0.296340 0.778728 Mo\n0.045653 0.738375 0.687328 Se\n0.849008 0.465125 0.589652 Se\n0.307528 0.541909 0.657558 Se\n0.446870 0.336058 0.485394 Se\n0.500839 0.139909 0.636317 Se\n0.108966 0.258713 0.551405 Se\n0.240216 0.055925 0.388675 Se\n0.281442 0.852783 0.541187 Se\n0.718558 0.147217 0.458813 Se\n0.759784 0.944075 0.611325 Se\n0.838062 0.939349 0.285099 Se\n0.891034 0.741287 0.448595 Se\n0.499161 0.860091 0.363683 Se\n0.553130 0.663942 0.514606 Se\n0.653340 0.655760 0.193762 Se\n0.692472 0.458091 0.342442 Se\n0.110259 0.749595 0.251909 Se\n0.150992 0.534875 0.410348 Se\n0.241661 0.537645 0.084776 Se\n0.293162 0.340121 0.246914 Se\n0.901709 0.460835 0.160743 Se\n0.954347 0.261625 0.312672 Se\n0.054760 0.257587 0.993129 Se\n0.093381 0.059142 0.142620 Se\n0.510512 0.348919 0.051664 Se\n0.551541 0.133980 0.209660 Se\n0.641639 0.138015 0.883471 Se\n0.697690 0.937582 0.039701 Se\n0.302310 0.062418 0.960299 Se\n0.358361 0.861985 0.116529 Se\n0.448459 0.866020 0.790340 Se\n0.489488 0.651081 0.948336 Se\n0.906619 0.940858 0.857380 Se\n0.945240 0.742413 0.006871 Se\n0.098291 0.539165 0.839257 Se\n0.706838 0.659879 0.753086 Se\n0.758339 0.462355 0.915224 Se\n0.889741 0.250405 0.748091 Se\n0.346660 0.344240 0.806238 Se\n0.161938 0.060651 0.714901 Se\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Ti",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Ti",
"density": 6.561616846534086,
"density_atomic": 0.046950491556509384,
"volume": 1576.1283332025173,
"volume_molar": 12.826576592391543,
"formula_full": "Ti4 Mo30 Se40",
"formula_reduced": "Ti2(Mo3Se4)5",
"formula_anonymous": "A2B15C20",
"energy": -559.9878338,
"energy_per_atom": -7.5674031594594595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -541.1078338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0368854,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.290000Z",
"spacegroup": 2
},
{
"id": "mp-1220829",
"created_at": "2022-09-04T14:48:06.357818Z",
"structure_string": "Na5 Li3 V8 O24\n1.0\n5.921021 0.000000 0.000000\n-1.726096 6.809480 0.000000\n-2.471312 -0.795648 13.590876\nNa Li V O\n5 3 8 24\ndirect\n0.105787 0.712053 0.856077 Na\n0.605625 0.710580 0.355276 Na\n0.394656 0.289429 0.644846 Na\n0.894102 0.288172 0.143925 Na\n0.792384 0.084911 0.542430 Na\n0.293953 0.087808 0.043913 Li\n0.706111 0.912068 0.956042 Li\n0.205341 0.910866 0.455456 Li\n0.851466 0.622116 0.598972 V\n0.350389 0.620059 0.098237 V\n0.060494 0.197563 0.813027 V\n0.555910 0.196675 0.308043 V\n0.650348 0.380481 0.902037 V\n0.151995 0.382127 0.400816 V\n0.439730 0.802222 0.691279 V\n0.942054 0.803465 0.189925 V\n0.738855 0.394527 0.548217 O\n0.245889 0.389590 0.048785 O\n0.006378 0.094857 0.699241 O\n0.497494 0.099017 0.192707 O\n0.754550 0.611029 0.951399 O\n0.255451 0.612223 0.450817 O\n0.502449 0.902304 0.806478 O\n0.001413 0.902208 0.305162 O\n0.141361 0.641299 0.677008 O\n0.641749 0.644389 0.175889 O\n0.855946 0.352031 0.822068 O\n0.356751 0.353669 0.320761 O\n0.359490 0.357358 0.824873 O\n0.857763 0.354441 0.324551 O\n0.644319 0.650773 0.678132 O\n0.143718 0.648196 0.177820 O\n0.866987 0.781871 0.509422 O\n0.361877 0.786932 0.011749 O\n0.044333 0.023382 0.895901 O\n0.532872 0.019055 0.388679 O\n0.638324 0.212936 0.988403 O\n0.150998 0.216005 0.487200 O\n0.444114 0.974682 0.607849 O\n0.956574 0.976632 0.106591 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Na",
"Li",
"V",
"O"
],
"chemical_system": "Li-Na-O-V",
"density": 2.8100006112518177,
"density_atomic": 0.07299649225250772,
"volume": 547.9715362435904,
"volume_molar": 8.249904309330857,
"formula_full": "Na5 Li3 V8 O24",
"formula_reduced": "Na5Li3V8O24",
"formula_anonymous": "A3B5C8D24",
"energy": -299.23602285000004,
"energy_per_atom": -7.480900571250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.14802285,
"band_gap": 3.0604,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.921000Z",
"spacegroup": 1
},
{
"id": "mp-567701",
"created_at": "2022-09-04T14:48:05.510918Z",
"structure_string": "Ba21 Al40\n1.0\n5.309332 -9.196033 0.000000\n5.309332 9.196033 0.000000\n0.000000 0.000000 17.350573\nBa Al\n21 40\ndirect\n0.000000 0.332140 0.391322 Ba\n0.666667 0.333333 0.320183 Ba\n0.670617 0.000000 0.679787 Ba\n0.329383 0.329383 0.679787 Ba\n0.000000 0.000000 0.107374 Ba\n0.000000 0.323336 0.607267 Ba\n0.329272 0.000000 0.000931 Ba\n0.000000 0.670617 0.679787 Ba\n0.667860 0.667860 0.391322 Ba\n0.323336 0.000000 0.607267 Ba\n0.333333 0.666667 0.105378 Ba\n0.000000 0.664905 0.893046 Ba\n0.676664 0.676664 0.607267 Ba\n0.335095 0.335095 0.893046 Ba\n0.666667 0.333333 0.105378 Ba\n0.333333 0.666667 0.320183 Ba\n0.000000 0.329272 0.000931 Ba\n0.332140 0.000000 0.391322 Ba\n0.670728 0.670728 0.000931 Ba\n0.664905 0.000000 0.893046 Ba\n0.000000 0.000000 0.322978 Ba\n0.336868 0.520567 0.508952 Al\n0.155601 0.333321 0.211100 Al\n0.499868 0.163417 0.784956 Al\n0.822280 0.666679 0.211100 Al\n0.489337 0.000000 0.211716 Al\n0.000000 0.000000 0.533768 Al\n0.333333 0.666667 0.902868 Al\n0.177720 0.844399 0.211100 Al\n0.195038 0.000000 0.794085 Al\n0.000000 0.669155 0.330036 Al\n0.333321 0.155601 0.211100 Al\n0.241018 0.241018 0.478969 Al\n0.804962 0.804962 0.794085 Al\n0.666667 0.333333 0.902868 Al\n0.000000 0.758982 0.478969 Al\n0.510663 0.510663 0.211716 Al\n0.816301 0.479433 0.508952 Al\n0.500132 0.663549 0.784956 Al\n0.000000 0.489337 0.211716 Al\n0.844399 0.177720 0.211100 Al\n0.000000 0.665672 0.097779 Al\n0.330845 0.330845 0.330036 Al\n0.333333 0.666667 0.652872 Al\n0.000000 0.195038 0.794085 Al\n0.666667 0.333333 0.652872 Al\n0.163417 0.499868 0.784956 Al\n0.479433 0.816301 0.508952 Al\n0.183699 0.663132 0.508952 Al\n0.665672 0.000000 0.097779 Al\n0.334328 0.334328 0.097779 Al\n0.836583 0.336451 0.784956 Al\n0.669155 0.000000 0.330036 Al\n0.520567 0.336868 0.508952 Al\n0.666679 0.822280 0.211100 Al\n0.758982 0.000000 0.478969 Al\n0.663132 0.183699 0.508952 Al\n0.336451 0.836583 0.784956 Al\n0.000000 0.000000 0.899816 Al\n0.663549 0.500132 0.784956 Al\n0.000000 0.000000 0.692365 Al\n",
"nsites": 61,
"nelements": 2,
"elements": [
"Ba",
"Al"
],
"chemical_system": "Al-Ba",
"density": 3.8842129737831907,
"density_atomic": 0.03600357389668029,
"volume": 1694.276245326426,
"volume_molar": 16.726508255213165,
"formula_full": "Ba21 Al40",
"formula_reduced": "Ba21Al40",
"formula_anonymous": "A21B40",
"energy": -204.96470868,
"energy_per_atom": -3.3600771914754097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -204.96470868,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4945507,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.284000Z",
"spacegroup": 157
},
{
"id": "mp-1376863",
"created_at": "2022-09-04T14:48:05.516089Z",
"structure_string": "Mg4 Bi4 O12\n1.0\n5.651679 0.000000 0.000000\n0.000000 5.706830 0.000000\n0.000000 0.000000 8.292801\nMg Bi O\n4 4 12\ndirect\n0.515932 0.028135 0.750000 Mg\n0.015932 0.471865 0.250000 Mg\n0.984068 0.528135 0.750000 Mg\n0.484068 0.971865 0.250000 Mg\n0.000000 0.000000 0.500000 Bi\n0.500000 0.500000 0.500000 Bi\n0.500000 0.500000 0.000000 Bi\n0.000000 0.000000 0.000000 Bi\n0.354158 0.619773 0.250000 O\n0.854158 0.880227 0.750000 O\n0.145842 0.119773 0.250000 O\n0.645842 0.380227 0.750000 O\n0.161238 0.336093 0.921068 O\n0.661238 0.163907 0.078932 O\n0.338762 0.836093 0.578932 O\n0.838762 0.663907 0.421068 O\n0.161238 0.336093 0.578932 O\n0.661238 0.163907 0.421068 O\n0.838762 0.663907 0.078932 O\n0.338762 0.836093 0.921068 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O",
"density": 6.98521590062872,
"density_atomic": 0.07477498405010713,
"volume": 267.46913094087574,
"volume_molar": 8.053683777404125,
"formula_full": "Mg4 Bi4 O12",
"formula_reduced": "MgBiO3",
"formula_anonymous": "ABC3",
"energy": -120.95075195,
"energy_per_atom": -6.0475375975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.70675194999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000368,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.202000Z",
"spacegroup": 62
},
{
"id": "mp-1202096",
"created_at": "2022-09-04T14:48:05.574042Z",
"structure_string": "Co2 Re6 H44 N12 O28\n1.0\n-5.181355 -6.515234 0.000000\n-5.181355 6.515234 0.000000\n3.262853 0.000000 -15.096987\nCo Re H N O\n2 6 44 12 28\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.136859 0.432603 0.639667 Re\n0.567397 0.863141 0.860333 Re\n0.863141 0.567397 0.360333 Re\n0.432603 0.136859 0.139667 Re\n0.042497 0.957503 0.750000 Re\n0.957503 0.042497 0.250000 Re\n0.591459 0.559565 0.682093 H\n0.440435 0.408541 0.817907 H\n0.408541 0.440435 0.317907 H\n0.559565 0.591459 0.182093 H\n0.732715 0.487631 0.644775 H\n0.512369 0.267285 0.855225 H\n0.267285 0.512369 0.355225 H\n0.487631 0.732715 0.144775 H\n0.200260 0.345189 0.939526 H\n0.654811 0.799740 0.560474 H\n0.799740 0.654811 0.060474 H\n0.345189 0.200260 0.439526 H\n0.776204 0.422183 0.860238 H\n0.577817 0.223796 0.639762 H\n0.223796 0.577817 0.139762 H\n0.422183 0.776204 0.360238 H\n0.095993 0.815380 0.044892 H\n0.184620 0.904007 0.455108 H\n0.904007 0.184620 0.955108 H\n0.815380 0.095993 0.544892 H\n0.931243 0.331130 0.845367 H\n0.668870 0.068757 0.654633 H\n0.068757 0.668870 0.154633 H\n0.331130 0.931243 0.345367 H\n0.256525 0.541732 0.924512 H\n0.458268 0.743475 0.575488 H\n0.743475 0.458268 0.075488 H\n0.541732 0.256525 0.424512 H\n0.165682 0.762689 0.952486 H\n0.237311 0.834318 0.547514 H\n0.834318 0.237311 0.047514 H\n0.762689 0.165682 0.452486 H\n0.307283 0.492285 0.022770 H\n0.507715 0.692717 0.477230 H\n0.692717 0.507715 0.977230 H\n0.492285 0.307283 0.522770 H\n0.952874 0.530893 0.836858 H\n0.469107 0.047126 0.663142 H\n0.047126 0.469107 0.163142 H\n0.530893 0.952874 0.336858 H\n0.966405 0.768778 0.949864 H\n0.231222 0.033595 0.550136 H\n0.033595 0.231222 0.050136 H\n0.768778 0.966405 0.449864 H\n0.064981 0.736793 0.985047 N\n0.263207 0.935019 0.514953 N\n0.935019 0.263207 0.014953 N\n0.736793 0.064981 0.485047 N\n0.904581 0.439937 0.871997 N\n0.560063 0.095419 0.628003 N\n0.095419 0.560063 0.128003 N\n0.439937 0.904581 0.371997 N\n0.213782 0.466602 0.968523 N\n0.533398 0.786218 0.531477 N\n0.786218 0.533398 0.031477 N\n0.466602 0.213782 0.468523 N\n0.996142 0.756228 0.777576 O\n0.243772 0.003858 0.722424 O\n0.003858 0.243772 0.222424 O\n0.756228 0.996142 0.277576 O\n0.611002 0.469959 0.639612 O\n0.530041 0.388998 0.860388 O\n0.388998 0.530041 0.360388 O\n0.469959 0.611002 0.139612 O\n0.918461 0.387466 0.634016 O\n0.612534 0.081539 0.865984 O\n0.081539 0.612534 0.365984 O\n0.387466 0.918461 0.134016 O\n0.186797 0.270904 0.571914 O\n0.729096 0.813203 0.928086 O\n0.813203 0.729096 0.428086 O\n0.270904 0.186797 0.071914 O\n0.208174 0.622184 0.602292 O\n0.377816 0.791826 0.897708 O\n0.791826 0.377816 0.397708 O\n0.622184 0.208174 0.102292 O\n0.231930 0.442622 0.749234 O\n0.557378 0.768070 0.750766 O\n0.768070 0.557378 0.250766 O\n0.442622 0.231930 0.249234 O\n0.895430 0.967308 0.659165 O\n0.032692 0.104570 0.840835 O\n0.104570 0.032692 0.340835 O\n0.967308 0.895430 0.159165 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Co",
"Re",
"H",
"N",
"O"
],
"chemical_system": "Co-H-N-O-Re",
"density": 3.0880486507360456,
"density_atomic": 0.09025976184597544,
"volume": 1019.2803317716948,
"volume_molar": 6.672010469378964,
"formula_full": "Co2 Re6 H44 N12 O28",
"formula_reduced": "CoRe3H22(N3O7)2",
"formula_anonymous": "AB3C6D14E22",
"energy": -584.28184907,
"energy_per_atom": -6.350889663804348,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.43784907,
"band_gap": 3.9408,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2538103,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.688000Z",
"spacegroup": 15
},
{
"id": "mp-632657",
"created_at": "2022-09-04T14:48:05.778865Z",
"structure_string": "Zr2 N2 Cl2\n1.0\n1.725959 -2.989450 0.000000\n1.725959 2.989450 0.000000\n0.000000 0.000000 12.234110\nZr N Cl\n2 2 2\ndirect\n0.000000 0.000000 0.816690 Zr\n0.000000 0.000000 0.183310 Zr\n0.666667 0.333333 0.868523 N\n0.333333 0.666667 0.131477 N\n0.333333 0.666667 0.663220 Cl\n0.666667 0.333333 0.336780 Cl\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zr",
"density": 3.700826534882423,
"density_atomic": 0.04752554488353707,
"volume": 126.24789499422256,
"volume_molar": 12.671376571815127,
"formula_full": "Zr2 N2 Cl2",
"formula_reduced": "ZrNCl",
"formula_anonymous": "ABC",
"energy": -48.607731900000005,
"energy_per_atom": -8.10128865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.6577319,
"band_gap": 3.0325,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.47e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.936000Z",
"spacegroup": 164
},
{
"id": "mp-16978",
"created_at": "2022-09-04T14:48:05.818208Z",
"structure_string": "Ba6 Mg2 Sb4 O18\n1.0\n2.966943 -5.138896 0.000000\n2.966943 5.138896 0.000000\n0.000000 0.000000 14.658418\nBa Mg Sb O\n6 2 4 18\ndirect\n0.333333 0.666667 0.587909 Ba\n0.666667 0.333333 0.087909 Ba\n0.666667 0.333333 0.412091 Ba\n0.333333 0.666667 0.912091 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.651497 Sb\n0.333333 0.666667 0.151497 Sb\n0.666667 0.333333 0.848503 Sb\n0.333333 0.666667 0.348503 Sb\n0.169091 0.830909 0.083694 O\n0.169091 0.338181 0.083694 O\n0.661819 0.830909 0.083694 O\n0.338181 0.169091 0.583694 O\n0.830909 0.661819 0.916306 O\n0.830909 0.169091 0.583694 O\n0.830909 0.661819 0.583694 O\n0.169091 0.830909 0.416306 O\n0.661819 0.830909 0.416306 O\n0.338181 0.169091 0.916306 O\n0.830909 0.169091 0.916306 O\n0.169091 0.338181 0.416306 O\n0.481674 0.963349 0.250000 O\n0.518326 0.481674 0.750000 O\n0.963349 0.481674 0.750000 O\n0.036651 0.518326 0.250000 O\n0.481674 0.518326 0.250000 O\n0.518326 0.036651 0.750000 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Sb",
"O"
],
"chemical_system": "Ba-Mg-O-Sb",
"density": 6.120756014948521,
"density_atomic": 0.06711585478156006,
"volume": 446.9882727060557,
"volume_molar": 8.972754321017112,
"formula_full": "Ba6 Mg2 Sb4 O18",
"formula_reduced": "Ba3MgSb2O9",
"formula_anonymous": "AB2C3D9",
"energy": -201.28003525000003,
"energy_per_atom": -6.709334508333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.91403525,
"band_gap": 2.6296,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019165,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.285000Z",
"spacegroup": 194
},
{
"id": "mp-11495",
"created_at": "2022-09-04T14:48:05.824109Z",
"structure_string": "Lu1 Ru1\n1.0\n3.332703 0.000000 0.000000\n0.000000 3.332703 0.000000\n0.000000 0.000000 3.332703\nLu Ru\n1 1\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ru\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Lu",
"Ru"
],
"chemical_system": "Lu-Ru",
"density": 12.383019561505579,
"density_atomic": 0.054030645789506955,
"volume": 37.01602989887659,
"volume_molar": 11.145787121370168,
"formula_full": "Lu1 Ru1",
"formula_reduced": "LuRu",
"formula_anonymous": "AB",
"energy": -14.73301107,
"energy_per_atom": -7.366505535,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.73301107,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:24.461000Z",
"spacegroup": 221
},
{
"id": "mp-1105933",
"created_at": "2022-09-04T14:48:06.463363Z",
"structure_string": "La4 Cr4 Se12\n1.0\n4.006468 0.000000 0.000000\n0.000000 8.249370 0.000000\n0.000000 0.000000 13.840505\nLa Cr Se\n4 4 12\ndirect\n0.250000 0.095029 0.828865 La\n0.250000 0.595029 0.671135 La\n0.750000 0.904971 0.171135 La\n0.750000 0.404971 0.328865 La\n0.250000 0.339006 0.051977 Cr\n0.250000 0.839006 0.448023 Cr\n0.750000 0.660994 0.948023 Cr\n0.750000 0.160994 0.551977 Cr\n0.250000 0.191501 0.212209 Se\n0.250000 0.691501 0.287791 Se\n0.750000 0.808499 0.787791 Se\n0.750000 0.308499 0.712209 Se\n0.250000 0.340278 0.496425 Se\n0.250000 0.840278 0.003575 Se\n0.750000 0.659722 0.503575 Se\n0.750000 0.159722 0.996425 Se\n0.250000 0.487487 0.893789 Se\n0.250000 0.987487 0.606211 Se\n0.750000 0.512513 0.106211 Se\n0.750000 0.012513 0.393789 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Cr",
"Se"
],
"chemical_system": "Cr-La-Se",
"density": 6.211503881673184,
"density_atomic": 0.04372155481084564,
"volume": 457.44027371686167,
"volume_molar": 13.773848588079346,
"formula_full": "La4 Cr4 Se12",
"formula_reduced": "LaCrSe3",
"formula_anonymous": "ABC3",
"energy": -131.77829978,
"energy_per_atom": -6.588914989,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.11429978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9796215,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.339000Z",
"spacegroup": 62
},
{
"id": "mp-1027159",
"created_at": "2022-09-04T14:48:06.695396Z",
"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.628980 -2.821477 0.000000\n1.628980 2.821477 0.000000\n0.000000 0.000000 36.709406\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093887 Mo\n0.333333 0.666667 0.469676 Mo\n0.666667 0.333333 0.281780 W\n0.666667 0.333333 0.657570 W\n0.333333 0.666667 0.328265 Se\n0.333333 0.666667 0.704047 Se\n0.333333 0.666667 0.235303 Se\n0.333333 0.666667 0.611067 Se\n0.666667 0.333333 0.051876 S\n0.666667 0.333333 0.427655 S\n0.666667 0.333333 0.135937 S\n0.666667 0.333333 0.511684 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-W",
"density": 4.938966655212676,
"density_atomic": 0.035561627344219034,
"volume": 337.44237528406427,
"volume_molar": 16.934379019578166,
"formula_full": "Mo2 W2 Se4 S4",
"formula_reduced": "MoW(SeS)2",
"formula_anonymous": "ABC2D2",
"energy": -90.40921361,
"energy_per_atom": -7.534101134166666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.50921361,
"band_gap": 0.5594999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002382,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.737000Z",
"spacegroup": 156
},
{
"id": "mp-1273461",
"created_at": "2022-09-04T14:48:05.508442Z",
"structure_string": "Li16 Si8 Ni4 O28\n1.0\n-1.105205 0.032730 6.686183\n-9.619423 0.018363 0.110106\n0.016490 -9.019137 -0.046155\nLi Si Ni O\n16 8 4 28\ndirect\n0.443240 0.851390 0.490269 Li\n0.441511 0.352585 0.243606 Li\n0.432937 0.853805 0.992928 Li\n0.437545 0.352402 0.740513 Li\n0.566950 0.648779 0.240417 Li\n0.557918 0.149969 0.991210 Li\n0.562507 0.648498 0.743479 Li\n0.569136 0.147194 0.493534 Li\n0.147561 0.787745 0.241339 Li\n0.147842 0.287940 0.997578 Li\n0.142051 0.785847 0.750378 Li\n0.146762 0.284726 0.497035 Li\n0.853213 0.709299 0.496919 Li\n0.854605 0.212119 0.252488 Li\n0.854697 0.712326 0.996045 Li\n0.849416 0.209587 0.743356 Li\n0.715837 0.926647 0.253794 Si\n0.711925 0.424371 0.006299 Si\n0.705395 0.924624 0.755935 Si\n0.709161 0.427973 0.507058 Si\n0.286522 0.577861 0.502866 Si\n0.293374 0.076288 0.256264 Si\n0.289459 0.574092 0.003383 Si\n0.282887 0.074439 0.753770 Si\n0.006632 0.488340 0.749716 Ni\n0.009705 0.985119 0.499876 Ni\n0.006790 0.491392 0.249873 Ni\n0.991735 0.012112 0.999961 Ni\n0.499516 0.504261 0.408953 O\n0.503017 0.003264 0.158875 O\n0.500841 0.498802 0.908625 O\n0.493610 0.999026 0.658784 O\n0.231949 0.948242 0.356548 O\n0.229645 0.447855 0.107686 O\n0.218875 0.950716 0.860486 O\n0.226512 0.450254 0.605091 O\n0.775143 0.552872 0.612714 O\n0.780937 0.051055 0.361110 O\n0.778178 0.550775 0.109634 O\n0.767058 0.053349 0.857212 O\n0.891716 0.872961 0.131426 O\n0.887804 0.365461 0.886172 O\n0.882645 0.867483 0.636517 O\n0.886349 0.370920 0.387470 O\n0.108122 0.632527 0.380523 O\n0.113914 0.134836 0.136779 O\n0.109696 0.627372 0.881831 O\n0.104507 0.128698 0.631188 O\n0.661616 0.796650 0.349844 O\n0.658887 0.294729 0.104258 O\n0.651560 0.796820 0.855063 O\n0.654094 0.298353 0.603032 O\n0.338504 0.708455 0.601448 O\n0.347191 0.205994 0.355145 O\n0.344278 0.704134 0.100459 O\n0.336519 0.206667 0.849237 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.9211283939440773,
"density_atomic": 0.0967230330872732,
"volume": 578.9727452970917,
"volume_molar": 6.226170300683418,
"formula_full": "Li16 Si8 Ni4 O28",
"formula_reduced": "Li4Si2NiO7",
"formula_anonymous": "AB2C4D7",
"energy": -381.92797789,
"energy_per_atom": -6.820142462321429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.52797789,
"band_gap": 3.6686,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.00022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.406000Z",
"spacegroup": 1
}
]
}