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_stable&page=17",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=15",
"results": [
{
"id": "mp-1200474",
"created_at": "2022-09-04T14:48:28.902567Z",
"structure_string": "B16 P64 H48 O96\n1.0\n9.078574 0.000000 0.000000\n0.000000 16.343838 0.000000\n0.000000 0.000000 24.551940\nB P H O\n16 64 48 96\ndirect\n0.273727 0.224959 0.296676 B\n0.773727 0.275041 0.703324 B\n0.726273 0.724959 0.203324 B\n0.226273 0.775041 0.796676 B\n0.726273 0.775041 0.703324 B\n0.226273 0.724959 0.296676 B\n0.273727 0.275041 0.796676 B\n0.773727 0.224959 0.203324 B\n0.711399 0.924662 0.469471 B\n0.211399 0.575338 0.530529 B\n0.288601 0.424662 0.030529 B\n0.788601 0.075338 0.969471 B\n0.288601 0.075338 0.530529 B\n0.788601 0.424662 0.469471 B\n0.711399 0.575338 0.969471 B\n0.211399 0.924662 0.030529 B\n0.800260 0.011369 0.432347 P\n0.300260 0.488631 0.567653 P\n0.199740 0.511369 0.067653 P\n0.699740 0.988631 0.932347 P\n0.199740 0.988631 0.567653 P\n0.699740 0.511369 0.432347 P\n0.800260 0.488631 0.932347 P\n0.300260 0.011369 0.067653 P\n0.159661 0.133454 0.313614 P\n0.659661 0.366546 0.686386 P\n0.840339 0.633454 0.186386 P\n0.340339 0.866546 0.813614 P\n0.840339 0.866546 0.686386 P\n0.340339 0.633454 0.313614 P\n0.159661 0.366546 0.813614 P\n0.659661 0.133454 0.186386 P\n0.161364 0.966587 0.262204 P\n0.661364 0.533413 0.737796 P\n0.838636 0.466587 0.237796 P\n0.338636 0.033413 0.762204 P\n0.838636 0.033413 0.737796 P\n0.338636 0.466587 0.262204 P\n0.161364 0.533413 0.762204 P\n0.661364 0.966587 0.237796 P\n0.013036 0.905217 0.367654 P\n0.513036 0.594783 0.632346 P\n0.986964 0.405217 0.132346 P\n0.486964 0.094783 0.867654 P\n0.986964 0.094783 0.632346 P\n0.486964 0.405217 0.367654 P\n0.013036 0.594783 0.867654 P\n0.513036 0.905217 0.132346 P\n0.877955 0.176178 0.481315 P\n0.377955 0.323822 0.518685 P\n0.122045 0.676178 0.018685 P\n0.622045 0.823822 0.981315 P\n0.122045 0.823822 0.518685 P\n0.622045 0.676178 0.481315 P\n0.877955 0.323822 0.981315 P\n0.377955 0.176178 0.018685 P\n0.926836 0.236675 0.364215 P\n0.426836 0.263325 0.635785 P\n0.073164 0.736675 0.135785 P\n0.573164 0.763325 0.864215 P\n0.073164 0.763325 0.635785 P\n0.573164 0.736675 0.364215 P\n0.926836 0.263325 0.864215 P\n0.426836 0.236675 0.135785 P\n0.311505 0.988979 0.368012 P\n0.811505 0.511021 0.631988 P\n0.688495 0.488979 0.131988 P\n0.188495 0.011021 0.868012 P\n0.688495 0.011021 0.631988 P\n0.188495 0.488979 0.368012 P\n0.311505 0.511021 0.868012 P\n0.811505 0.988979 0.131988 P\n0.632827 0.165665 0.402098 P\n0.132827 0.334335 0.597902 P\n0.367173 0.665665 0.097902 P\n0.867173 0.834335 0.902098 P\n0.367173 0.834335 0.597902 P\n0.867173 0.665665 0.402098 P\n0.632827 0.334335 0.902098 P\n0.132827 0.165665 0.097902 P\n0.812097 0.885452 0.489014 H\n0.312097 0.614548 0.510986 H\n0.187903 0.385452 0.010986 H\n0.687903 0.114548 0.989014 H\n0.187903 0.114548 0.510986 H\n0.687903 0.385452 0.489014 H\n0.812097 0.614548 0.989014 H\n0.312097 0.885452 0.010986 H\n0.644411 0.889189 0.433566 H\n0.144411 0.610811 0.566434 H\n0.355589 0.389189 0.066434 H\n0.855589 0.110811 0.933566 H\n0.355589 0.110811 0.566434 H\n0.855589 0.389189 0.433566 H\n0.644411 0.610811 0.933566 H\n0.144411 0.889189 0.066434 H\n0.395473 0.198399 0.286326 H\n0.895473 0.301601 0.713674 H\n0.604527 0.698399 0.213674 H\n0.104527 0.801601 0.786326 H\n0.604527 0.801601 0.713674 H\n0.104527 0.698399 0.286326 H\n0.395473 0.301601 0.786326 H\n0.895473 0.198399 0.213674 H\n0.268627 0.260829 0.340341 H\n0.768627 0.239171 0.659659 H\n0.731373 0.760829 0.159659 H\n0.231373 0.739171 0.840341 H\n0.731373 0.739171 0.659659 H\n0.231373 0.760829 0.340341 H\n0.268627 0.239171 0.840341 H\n0.768627 0.260829 0.159659 H\n0.631753 0.957805 0.502610 H\n0.131753 0.542195 0.497390 H\n0.368247 0.457805 0.997390 H\n0.868247 0.042195 0.002610 H\n0.368247 0.042195 0.497390 H\n0.868247 0.457805 0.502610 H\n0.631753 0.542195 0.002610 H\n0.131753 0.957805 0.997390 H\n0.210925 0.260402 0.259952 H\n0.710925 0.239598 0.740048 H\n0.789075 0.760402 0.240048 H\n0.289075 0.739598 0.759952 H\n0.789075 0.739598 0.740048 H\n0.289075 0.760402 0.259952 H\n0.210925 0.239598 0.759952 H\n0.710925 0.260402 0.240048 H\n0.307417 0.961530 0.302706 O\n0.807417 0.538470 0.697294 O\n0.692583 0.461530 0.197294 O\n0.192583 0.038470 0.802706 O\n0.692583 0.038470 0.697294 O\n0.192583 0.461530 0.302706 O\n0.307417 0.538470 0.802706 O\n0.807417 0.961530 0.197294 O\n0.686833 0.067525 0.398489 O\n0.186833 0.432475 0.601511 O\n0.313167 0.567525 0.101511 O\n0.813167 0.932475 0.898489 O\n0.313167 0.932475 0.601511 O\n0.813167 0.567525 0.398489 O\n0.686833 0.432475 0.898489 O\n0.186833 0.067525 0.101511 O\n0.031056 0.930743 0.302914 O\n0.531056 0.569257 0.697086 O\n0.968944 0.430743 0.197086 O\n0.468944 0.069257 0.802914 O\n0.968944 0.069257 0.697086 O\n0.468944 0.430743 0.302914 O\n0.031056 0.569257 0.802914 O\n0.531056 0.930743 0.197086 O\n0.175798 0.931938 0.392297 O\n0.675798 0.568062 0.607703 O\n0.824202 0.431938 0.107703 O\n0.324202 0.068062 0.892297 O\n0.824202 0.068062 0.607703 O\n0.324202 0.431938 0.392297 O\n0.175798 0.568062 0.892297 O\n0.675798 0.931938 0.107703 O\n0.752454 0.209502 0.360361 O\n0.252454 0.290498 0.639639 O\n0.247546 0.709502 0.139639 O\n0.747546 0.790498 0.860361 O\n0.247546 0.790498 0.639639 O\n0.747546 0.709502 0.360361 O\n0.752454 0.290498 0.860361 O\n0.252454 0.209502 0.139639 O\n0.966742 0.213897 0.428310 O\n0.466742 0.286103 0.571690 O\n0.033258 0.713897 0.071690 O\n0.533258 0.786103 0.928310 O\n0.033258 0.786103 0.571690 O\n0.533258 0.713897 0.428310 O\n0.966742 0.286103 0.928310 O\n0.466742 0.213897 0.071690 O\n0.995329 0.151623 0.334542 O\n0.495329 0.348377 0.665458 O\n0.004671 0.651623 0.165458 O\n0.504671 0.848377 0.834542 O\n0.004671 0.848377 0.665458 O\n0.504671 0.651623 0.334542 O\n0.995329 0.348377 0.834542 O\n0.495329 0.151623 0.165458 O\n0.227644 0.079898 0.362785 O\n0.727644 0.420102 0.637215 O\n0.772356 0.579898 0.137215 O\n0.272356 0.920102 0.862785 O\n0.772356 0.920102 0.637215 O\n0.272356 0.579898 0.362785 O\n0.227644 0.420102 0.862785 O\n0.727644 0.079898 0.137215 O\n0.130087 0.067931 0.265663 O\n0.630087 0.432069 0.734337 O\n0.869913 0.567931 0.234337 O\n0.369913 0.932069 0.765663 O\n0.869913 0.932069 0.734337 O\n0.369913 0.567931 0.265663 O\n0.130087 0.432069 0.765663 O\n0.630087 0.067931 0.234337 O\n0.704488 0.190314 0.462009 O\n0.204488 0.309686 0.537991 O\n0.295512 0.690314 0.037991 O\n0.795512 0.809686 0.962009 O\n0.295512 0.809686 0.537991 O\n0.795512 0.690314 0.462009 O\n0.704488 0.309686 0.962009 O\n0.204488 0.190314 0.037991 O\n0.889928 0.074859 0.470123 O\n0.389928 0.425141 0.529877 O\n0.110072 0.574859 0.029877 O\n0.610072 0.925141 0.970123 O\n0.110072 0.925141 0.529877 O\n0.610072 0.574859 0.470123 O\n0.889928 0.425141 0.970123 O\n0.389928 0.074859 0.029877 O\n0.917483 0.988854 0.385771 O\n0.417483 0.511146 0.614229 O\n0.082517 0.488854 0.114229 O\n0.582517 0.011146 0.885771 O\n0.082517 0.011146 0.614229 O\n0.582517 0.488854 0.385771 O\n0.917483 0.511146 0.885771 O\n0.417483 0.988854 0.114229 O\n",
"nsites": 224,
"nelements": 4,
"elements": [
"B",
"P",
"H",
"O"
],
"chemical_system": "B-H-O-P",
"density": 1.7045867323454913,
"density_atomic": 0.06148802128096543,
"volume": 3642.9859887090347,
"volume_molar": 9.794006433354275,
"formula_full": "B16 P64 H48 O96",
"formula_reduced": "BP4(HO2)3",
"formula_anonymous": "AB3C4D6",
"energy": -1423.06744884,
"energy_per_atom": -6.352979682321428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1348.52344884,
"band_gap": 4.364,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:48.671000Z",
"spacegroup": 61
},
{
"id": "mp-1516729",
"created_at": "2022-09-04T14:48:28.874259Z",
"structure_string": "Na1 Sm1 Mn1 W1 O6\n1.0\n0.000000 -4.015021 -4.015021\n4.015021 0.000000 -4.015021\n4.015021 -4.015021 0.000000\nNa Sm Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.740483 0.259517 0.259517 O\n0.259517 0.740483 0.740483 O\n0.740483 0.259517 0.740483 O\n0.259517 0.740483 0.259517 O\n0.740483 0.740483 0.259517 O\n0.259517 0.259517 0.740483 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sm",
"Mn",
"W",
"O"
],
"chemical_system": "Mn-Na-O-Sm-W",
"density": 6.518167699006095,
"density_atomic": 0.07725143240789294,
"volume": 129.4474379089737,
"volume_molar": 7.795506921091998,
"formula_full": "Na1 Sm1 Mn1 W1 O6",
"formula_reduced": "NaSmMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.41289452999999,
"energy_per_atom": -8.241289452999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.18489453,
"band_gap": 0.9514000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000007,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.300000Z",
"spacegroup": 216
},
{
"id": "mp-1213070",
"created_at": "2022-09-04T14:48:28.904682Z",
"structure_string": "Eu8 Sn4\n1.0\n5.416220 0.000000 0.000000\n0.000000 7.425283 0.000000\n0.000000 0.000000 10.114089\nEu Sn\n8 4\ndirect\n0.250000 0.685321 0.571742 Eu\n0.750000 0.314679 0.428258 Eu\n0.750000 0.814679 0.071742 Eu\n0.250000 0.185321 0.928258 Eu\n0.250000 0.528831 0.204023 Eu\n0.750000 0.471169 0.795977 Eu\n0.750000 0.971169 0.704023 Eu\n0.250000 0.028831 0.295977 Eu\n0.250000 0.726594 0.896090 Sn\n0.750000 0.273406 0.103910 Sn\n0.750000 0.773406 0.396090 Sn\n0.250000 0.226594 0.603910 Sn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Eu",
"Sn"
],
"chemical_system": "Eu-Sn",
"density": 6.901469186107273,
"density_atomic": 0.02950157267252598,
"volume": 406.7579763696895,
"volume_molar": 20.412948241258533,
"formula_full": "Eu8 Sn4",
"formula_reduced": "Eu2Sn",
"formula_anonymous": "AB2",
"energy": -105.72741468,
"energy_per_atom": -8.81061789,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.72741468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 56.0226269,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:18.325000Z",
"spacegroup": 62
},
{
"id": "mp-8921",
"created_at": "2022-09-04T14:48:28.931787Z",
"structure_string": "Cd4 P6 S1 N12\n1.0\n-4.279169 4.279169 4.279169\n4.279169 -4.279169 4.279169\n4.279169 4.279169 -4.279169\nCd P S N\n4 6 1 12\ndirect\n0.663799 0.000000 0.000000 Cd\n0.000000 0.000000 0.663799 Cd\n0.000000 0.663799 0.000000 Cd\n0.336201 0.336201 0.336201 Cd\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.750000 0.500000 0.250000 P\n0.250000 0.500000 0.750000 P\n0.500000 0.750000 0.250000 P\n0.500000 0.250000 0.750000 P\n0.000000 0.000000 0.000000 S\n0.710194 0.285168 0.285168 N\n0.285168 0.710194 0.285168 N\n0.289806 0.574974 0.574974 N\n0.574974 0.574974 0.289806 N\n0.425026 0.714832 0.000000 N\n0.000000 0.714832 0.425026 N\n0.574974 0.289806 0.574974 N\n0.714832 0.000000 0.425026 N\n0.425026 0.000000 0.714832 N\n0.714832 0.425026 0.000000 N\n0.285168 0.285168 0.710194 N\n0.000000 0.425026 0.714832 N\n",
"nsites": 23,
"nelements": 4,
"elements": [
"Cd",
"P",
"S",
"N"
],
"chemical_system": "Cd-N-P-S",
"density": 4.427166322783166,
"density_atomic": 0.0733819973773983,
"volume": 313.4283723801175,
"volume_molar": 8.206564246307668,
"formula_full": "Cd4 P6 S1 N12",
"formula_reduced": "Cd4P6SN12",
"formula_anonymous": "AB4C6D12",
"energy": -154.32389538,
"energy_per_atom": -6.709734581739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.48889538,
"band_gap": 2.9902,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004932,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:44.141000Z",
"spacegroup": 217
},
{
"id": "mp-23274",
"created_at": "2022-09-04T14:48:28.933427Z",
"structure_string": "Ta48 Cl120\n1.0\n-10.380464 10.380464 10.380464\n10.380464 -10.380464 10.380464\n10.380464 10.380464 -10.380464\nTa Cl\n48 120\ndirect\n0.042046 0.132514 0.024922 Ta\n0.132514 0.607592 0.090468 Ta\n0.017124 0.042046 0.409532 Ta\n0.409532 0.017124 0.042046 Ta\n0.024922 0.482876 0.892408 Ta\n0.892408 0.024922 0.482876 Ta\n0.607592 0.090468 0.132515 Ta\n0.017124 0.475078 0.607592 Ta\n0.409532 0.892408 0.367485 Ta\n0.482876 0.090468 0.457954 Ta\n0.475078 0.607592 0.017124 Ta\n0.367485 0.409532 0.892408 Ta\n0.090468 0.457954 0.482876 Ta\n0.024922 0.042046 0.132514 Ta\n0.132514 0.024922 0.042046 Ta\n0.607592 0.017124 0.475078 Ta\n0.367486 0.457954 0.475078 Ta\n0.892408 0.367485 0.409532 Ta\n0.475078 0.367486 0.457954 Ta\n0.457954 0.482876 0.090468 Ta\n0.457954 0.475078 0.367486 Ta\n0.482876 0.892408 0.024922 Ta\n0.090468 0.132514 0.607592 Ta\n0.042046 0.409532 0.017124 Ta\n0.957954 0.867485 0.975078 Ta\n0.867486 0.392408 0.909532 Ta\n0.982876 0.957954 0.590468 Ta\n0.590468 0.982876 0.957954 Ta\n0.975078 0.517124 0.107592 Ta\n0.107592 0.975078 0.517124 Ta\n0.392408 0.909532 0.867486 Ta\n0.982876 0.524922 0.392408 Ta\n0.590468 0.107592 0.632514 Ta\n0.517124 0.909532 0.542046 Ta\n0.524922 0.392408 0.982876 Ta\n0.632514 0.590468 0.107592 Ta\n0.909532 0.542046 0.517124 Ta\n0.975078 0.957954 0.867485 Ta\n0.867485 0.975078 0.957954 Ta\n0.392408 0.982876 0.524922 Ta\n0.632514 0.542046 0.524922 Ta\n0.107592 0.632514 0.590468 Ta\n0.524922 0.632514 0.542046 Ta\n0.542046 0.517124 0.909532 Ta\n0.542046 0.524922 0.632514 Ta\n0.517124 0.107592 0.975078 Ta\n0.909532 0.867486 0.392408 Ta\n0.957954 0.590468 0.982876 Ta\n0.078669 0.204720 0.184387 Cl\n0.204720 0.520334 0.126051 Cl\n0.894283 0.078669 0.373949 Cl\n0.373949 0.894283 0.078669 Cl\n0.184387 0.605717 0.979666 Cl\n0.979666 0.184387 0.605717 Cl\n0.520334 0.126051 0.204720 Cl\n0.894283 0.315613 0.520334 Cl\n0.373949 0.979666 0.295280 Cl\n0.605717 0.126051 0.421331 Cl\n0.315613 0.520334 0.894283 Cl\n0.295280 0.373949 0.979666 Cl\n0.126051 0.421331 0.605717 Cl\n0.184387 0.078669 0.204720 Cl\n0.204720 0.184387 0.078669 Cl\n0.520334 0.894283 0.315613 Cl\n0.295280 0.421331 0.315613 Cl\n0.979666 0.295280 0.373949 Cl\n0.315613 0.295280 0.421331 Cl\n0.421331 0.605717 0.126051 Cl\n0.421331 0.315613 0.295280 Cl\n0.605717 0.979666 0.184387 Cl\n0.126051 0.204720 0.520334 Cl\n0.078669 0.373949 0.894283 Cl\n0.921331 0.795280 0.815613 Cl\n0.795280 0.479666 0.873949 Cl\n0.105717 0.921331 0.626051 Cl\n0.626051 0.105717 0.921331 Cl\n0.815613 0.394283 0.020334 Cl\n0.020334 0.815613 0.394283 Cl\n0.479666 0.873949 0.795280 Cl\n0.105717 0.684387 0.479666 Cl\n0.626051 0.020334 0.704720 Cl\n0.394283 0.873949 0.578669 Cl\n0.684387 0.479666 0.105717 Cl\n0.704720 0.626051 0.020334 Cl\n0.873949 0.578669 0.394283 Cl\n0.815613 0.921331 0.795280 Cl\n0.795280 0.815613 0.921331 Cl\n0.479666 0.105717 0.684387 Cl\n0.704720 0.578669 0.684387 Cl\n0.020334 0.704720 0.626051 Cl\n0.684387 0.704720 0.578669 Cl\n0.578669 0.394283 0.873949 Cl\n0.578669 0.684387 0.704720 Cl\n0.394283 0.020334 0.815613 Cl\n0.873949 0.795280 0.479666 Cl\n0.921331 0.626051 0.105717 Cl\n0.895453 0.127027 0.985362 Cl\n0.127027 0.641666 0.231574 Cl\n0.910092 0.895453 0.268426 Cl\n0.268426 0.910092 0.895453 Cl\n0.985362 0.589908 0.858334 Cl\n0.858334 0.985362 0.589908 Cl\n0.641666 0.231574 0.127027 Cl\n0.910092 0.514638 0.641666 Cl\n0.268426 0.858334 0.372973 Cl\n0.589908 0.231574 0.604547 Cl\n0.514638 0.641666 0.910092 Cl\n0.372973 0.268426 0.858334 Cl\n0.231574 0.604547 0.589908 Cl\n0.985362 0.895453 0.127027 Cl\n0.127027 0.985362 0.895453 Cl\n0.641666 0.910092 0.514638 Cl\n0.372973 0.604547 0.514638 Cl\n0.858334 0.372973 0.268426 Cl\n0.514638 0.372973 0.604547 Cl\n0.604547 0.589908 0.231574 Cl\n0.604547 0.514638 0.372973 Cl\n0.589908 0.858334 0.985362 Cl\n0.231574 0.127027 0.641666 Cl\n0.895453 0.268426 0.910092 Cl\n0.104547 0.872973 0.014638 Cl\n0.872973 0.358334 0.768426 Cl\n0.089908 0.104547 0.731574 Cl\n0.731574 0.089908 0.104547 Cl\n0.014638 0.410092 0.141666 Cl\n0.141666 0.014638 0.410092 Cl\n0.358334 0.768426 0.872973 Cl\n0.089908 0.485362 0.358334 Cl\n0.731574 0.141666 0.627027 Cl\n0.410092 0.768426 0.395453 Cl\n0.485362 0.358334 0.089908 Cl\n0.627027 0.731574 0.141666 Cl\n0.768426 0.395453 0.410092 Cl\n0.014638 0.104547 0.872973 Cl\n0.872973 0.014638 0.104547 Cl\n0.358334 0.089908 0.485362 Cl\n0.627027 0.395453 0.485362 Cl\n0.141666 0.627027 0.731574 Cl\n0.485362 0.627027 0.395453 Cl\n0.395453 0.410092 0.768426 Cl\n0.395453 0.485362 0.627027 Cl\n0.410092 0.141666 0.014638 Cl\n0.768426 0.872973 0.358334 Cl\n0.104547 0.731574 0.089908 Cl\n0.250000 0.800900 0.699100 Cl\n0.800900 0.601800 0.550900 Cl\n0.550900 0.250000 0.949100 Cl\n0.949100 0.550900 0.250000 Cl\n0.699100 0.949100 0.898200 Cl\n0.898200 0.699100 0.949100 Cl\n0.601800 0.550900 0.800900 Cl\n0.550900 0.800900 0.601800 Cl\n0.949100 0.898200 0.699100 Cl\n0.699100 0.250000 0.800900 Cl\n0.800900 0.699100 0.250000 Cl\n0.250000 0.949100 0.550900 Cl\n0.750000 0.199100 0.300900 Cl\n0.199100 0.398200 0.449100 Cl\n0.449100 0.750000 0.050900 Cl\n0.050900 0.449100 0.750000 Cl\n0.300900 0.050900 0.101800 Cl\n0.101800 0.300900 0.050900 Cl\n0.398200 0.449100 0.199100 Cl\n0.449100 0.199100 0.398200 Cl\n0.050900 0.101800 0.300900 Cl\n0.300900 0.750000 0.199100 Cl\n0.199100 0.300900 0.750000 Cl\n0.750000 0.050900 0.449100 Cl\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Cl"
],
"chemical_system": "Cl-Ta",
"density": 4.802510519130299,
"density_atomic": 0.03754905318091873,
"volume": 4474.14743563687,
"volume_molar": 16.03806287999897,
"formula_full": "Ta48 Cl120",
"formula_reduced": "Ta2Cl5",
"formula_anonymous": "A2B5",
"energy": -1080.5698149,
"energy_per_atom": -6.431963183928572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.8898149,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0224991,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.020000Z",
"spacegroup": 230
},
{
"id": "mp-1176767",
"created_at": "2022-09-04T14:48:28.945021Z",
"structure_string": "Li12 Cu12 P12 O48\n1.0\n5.655040 0.000000 0.000000\n0.000000 8.472034 0.000000\n0.000000 0.000000 18.617069\nLi Cu P O\n12 12 12 48\ndirect\n0.673316 0.260774 0.000208 Li\n0.316592 0.771960 0.179380 Li\n0.714067 0.239959 0.155177 Li\n0.214067 0.739959 0.344823 Li\n0.816592 0.271960 0.320620 Li\n0.173316 0.760774 0.499792 Li\n0.673316 0.239226 0.500208 Li\n0.316592 0.728040 0.679380 Li\n0.714067 0.260041 0.655177 Li\n0.214067 0.760041 0.844823 Li\n0.816592 0.228040 0.820620 Li\n0.173316 0.739226 0.999792 Li\n0.825264 0.972974 0.068788 Cu\n0.160182 0.488382 0.103024 Cu\n0.758912 0.539435 0.233221 Cu\n0.258912 0.039435 0.266779 Cu\n0.660182 0.988382 0.396976 Cu\n0.325264 0.472974 0.431212 Cu\n0.825264 0.527026 0.568788 Cu\n0.160182 0.011618 0.603024 Cu\n0.758912 0.960565 0.733221 Cu\n0.258912 0.460565 0.766779 Cu\n0.660182 0.511618 0.896976 Cu\n0.325264 0.027026 0.931212 Cu\n0.673936 0.600947 0.068777 P\n0.259838 0.102411 0.092412 P\n0.771431 0.906917 0.239912 P\n0.271431 0.406917 0.260088 P\n0.759838 0.602411 0.407588 P\n0.173936 0.100947 0.431223 P\n0.673936 0.899053 0.568777 P\n0.259838 0.397589 0.592412 P\n0.771431 0.593083 0.739912 P\n0.271431 0.093083 0.760088 P\n0.759838 0.897589 0.907588 P\n0.173936 0.399053 0.931223 P\n0.656424 0.501276 0.000222 O\n0.287847 0.973686 0.032082 O\n0.450460 0.229371 0.087610 O\n0.008112 0.179234 0.083221 O\n0.839115 0.744305 0.062206 O\n0.425421 0.649765 0.095519 O\n0.793181 0.488348 0.126977 O\n0.277229 0.005132 0.163270 O\n0.765658 0.999458 0.169156 O\n0.161904 0.530339 0.205744 O\n0.524291 0.357049 0.236905 O\n0.110660 0.259990 0.261620 O\n0.610660 0.759990 0.238380 O\n0.024291 0.857049 0.263095 O\n0.661904 0.030339 0.294256 O\n0.265658 0.499458 0.330844 O\n0.777229 0.505132 0.336730 O\n0.293181 0.988348 0.373023 O\n0.925421 0.149765 0.404481 O\n0.339115 0.244305 0.437794 O\n0.508112 0.679234 0.416779 O\n0.950460 0.729371 0.412390 O\n0.787847 0.473686 0.467918 O\n0.156424 0.001276 0.499778 O\n0.656424 0.998724 0.500222 O\n0.287847 0.526314 0.532082 O\n0.450460 0.270629 0.587610 O\n0.008112 0.320766 0.583221 O\n0.839115 0.755695 0.562206 O\n0.425421 0.850235 0.595519 O\n0.793181 0.011652 0.626977 O\n0.277229 0.494868 0.663270 O\n0.765658 0.500542 0.669156 O\n0.161904 0.969661 0.705744 O\n0.524291 0.142951 0.736905 O\n0.110660 0.240010 0.761620 O\n0.610660 0.740010 0.738380 O\n0.024291 0.642951 0.763095 O\n0.661904 0.469661 0.794256 O\n0.265658 0.000542 0.830844 O\n0.777229 0.994868 0.836730 O\n0.293181 0.511652 0.873023 O\n0.925421 0.350235 0.904481 O\n0.339115 0.255695 0.937794 O\n0.508112 0.820766 0.916779 O\n0.950460 0.770629 0.912390 O\n0.787847 0.026314 0.967918 O\n0.156424 0.498724 0.999778 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 3.696446156680998,
"density_atomic": 0.09417694678066932,
"volume": 891.9380259335586,
"volume_molar": 6.3944956444862155,
"formula_full": "Li12 Cu12 P12 O48",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -555.83606744,
"energy_per_atom": -6.61709604095238,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.86006744,
"band_gap": 0.2095000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.1779231,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.242000Z",
"spacegroup": 33
},
{
"id": "mp-1079823",
"created_at": "2022-09-04T14:48:28.946217Z",
"structure_string": "Hf3 As3 Os3\n1.0\n3.295873 -5.708620 0.000000\n3.295873 5.708620 0.000000\n0.000000 0.000000 3.982102\nHf As Os\n3 3 3\ndirect\n0.419648 0.419648 0.500000 Hf\n0.580352 0.000000 0.500000 Hf\n0.000000 0.580352 0.500000 Hf\n0.666667 0.333333 0.000000 As\n0.333333 0.666667 0.000000 As\n0.000000 0.000000 0.500000 As\n0.753263 0.753263 0.000000 Os\n0.246737 0.000000 0.000000 Os\n0.000000 0.246737 0.000000 Os\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Hf",
"As",
"Os"
],
"chemical_system": "As-Hf-Os",
"density": 14.748866205422527,
"density_atomic": 0.060061825832038125,
"volume": 149.84559452402175,
"volume_molar": 10.026569583217158,
"formula_full": "Hf3 As3 Os3",
"formula_reduced": "HfAsOs",
"formula_anonymous": "ABC",
"energy": -82.55781099,
"energy_per_atom": -9.173090109999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.55781099,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015302,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:46.199000Z",
"spacegroup": 189
},
{
"id": "mp-632723",
"created_at": "2022-09-04T14:48:28.947567Z",
"structure_string": "Mg1 P1 H1 O9\n1.0\n5.338557 0.000000 0.000000\n-0.249049 5.376865 0.000000\n-0.244527 -0.211918 5.459936\nMg P H O\n1 1 1 9\ndirect\n0.979821 0.982561 0.981726 Mg\n0.522753 0.519677 0.519608 P\n0.361179 0.362571 0.364999 H\n0.455575 0.789677 0.481577 O\n0.483098 0.453114 0.786185 O\n0.794051 0.475813 0.454016 O\n0.038907 0.391861 0.954965 O\n0.958989 0.040073 0.389005 O\n0.389354 0.958457 0.040767 O\n0.571590 0.028057 0.913156 O\n0.915172 0.571614 0.032914 O\n0.020512 0.917524 0.572081 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Mg",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-O-P",
"density": 2.122017371458883,
"density_atomic": 0.07656683184837762,
"volume": 156.72582644875712,
"volume_molar": 7.865208230014553,
"formula_full": "Mg1 P1 H1 O9",
"formula_reduced": "MgPHO9",
"formula_anonymous": "ABCD9",
"energy": -63.16004824,
"energy_per_atom": -5.263337353333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.71104824,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0050223,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:52.266000Z",
"spacegroup": 1
},
{
"id": "mp-25229",
"created_at": "2022-09-04T14:48:28.957510Z",
"structure_string": "Cu4 O4\n1.0\n-4.388966 4.388966 1.837482\n4.388966 -4.388966 1.837482\n4.388966 4.388966 -1.837482\nCu O\n4 4\ndirect\n0.167374 0.167374 0.334748 Cu\n0.832626 0.167374 0.000000 Cu\n0.167374 0.832626 0.000000 Cu\n0.832626 0.832626 0.665252 Cu\n0.273406 0.000000 0.273406 O\n0.000000 0.273406 0.273406 O\n0.000000 0.726594 0.726594 O\n0.726594 0.000000 0.726594 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Cu",
"O"
],
"chemical_system": "Cu-O",
"density": 3.7317852266522373,
"density_atomic": 0.05650442622390379,
"volume": 141.5818287986731,
"volume_molar": 10.657821276047889,
"formula_full": "Cu4 O4",
"formula_reduced": "CuO",
"formula_anonymous": "AB",
"energy": -39.015765,
"energy_per_atom": -4.876970625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.267765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1547004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.107000Z",
"spacegroup": 139
},
{
"id": "mp-27987",
"created_at": "2022-09-04T14:48:28.962594Z",
"structure_string": "Br2 F10\n1.0\n3.366393 -3.750450 0.000000\n3.366393 3.750450 0.000000\n0.000000 0.000000 7.995674\nBr F\n2 10\ndirect\n0.826429 0.173571 0.749986 Br\n0.173571 0.826429 0.249986 Br\n0.082691 0.457250 0.741003 F\n0.917309 0.542750 0.241003 F\n0.348650 0.651350 0.104437 F\n0.651350 0.348650 0.604437 F\n0.344064 0.655936 0.409739 F\n0.655936 0.344064 0.909739 F\n0.025697 0.974303 0.063834 F\n0.974303 0.025697 0.563834 F\n0.457250 0.082691 0.241003 F\n0.542750 0.917309 0.741003 F\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Br",
"F"
],
"chemical_system": "Br-F",
"density": 2.8769064532239756,
"density_atomic": 0.05943578138676756,
"volume": 201.8985823020005,
"volume_molar": 10.132180682225766,
"formula_full": "Br2 F10",
"formula_reduced": "BrF5",
"formula_anonymous": "AB5",
"energy": -38.33462697,
"energy_per_atom": -3.1945522475000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.71462697,
"band_gap": 3.2299,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000748,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:49.133000Z",
"spacegroup": 36
},
{
"id": "mp-728415",
"created_at": "2022-09-04T14:48:29.012205Z",
"structure_string": "Ca4 As4 O16\n1.0\n7.015104 0.000000 0.000000\n0.544125 7.008764 0.000000\n1.093618 1.665098 7.000184\nCa As O\n4 4 16\ndirect\n0.567802 0.683643 0.267671 Ca\n0.432198 0.316357 0.732329 Ca\n0.156315 0.812434 0.653010 Ca\n0.843685 0.187566 0.346990 Ca\n0.622179 0.796794 0.711233 As\n0.377821 0.203206 0.288767 As\n0.064889 0.710298 0.191964 As\n0.935111 0.289702 0.808036 As\n0.664861 0.686872 0.942244 O\n0.335139 0.313128 0.057756 O\n0.501522 0.649005 0.614081 O\n0.498478 0.350995 0.385919 O\n0.834478 0.870602 0.571682 O\n0.165522 0.129398 0.428318 O\n0.457206 0.985862 0.730462 O\n0.542794 0.014138 0.269538 O\n0.197805 0.666856 0.984789 O\n0.802195 0.333144 0.015211 O\n0.891213 0.541757 0.285952 O\n0.108787 0.458243 0.714048 O\n0.933704 0.934579 0.143815 O\n0.066296 0.065421 0.856185 O\n0.224338 0.716280 0.345993 O\n0.775662 0.283720 0.654007 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"As",
"O"
],
"chemical_system": "As-Ca-O",
"density": 3.4543816674438865,
"density_atomic": 0.06973105494599777,
"volume": 344.17950536653234,
"volume_molar": 8.636239283435138,
"formula_full": "Ca4 As4 O16",
"formula_reduced": "CaAsO4",
"formula_anonymous": "ABC4",
"energy": -157.66960992,
"energy_per_atom": -6.56956708,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.67760992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0003485,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.111000Z",
"spacegroup": 2
},
{
"id": "mp-1199561",
"created_at": "2022-09-04T14:48:28.275616Z",
"structure_string": "Fe8 Si8 O24\n1.0\n9.226737 0.000000 0.000000\n0.000000 5.315424 0.000000\n0.000000 2.170403 9.338337\nFe Si O\n8 8 24\ndirect\n0.846319 0.522297 0.747692 Fe\n0.346319 0.977703 0.252308 Fe\n0.153681 0.477703 0.252308 Fe\n0.653681 0.022297 0.747692 Fe\n0.487663 0.526328 0.748271 Fe\n0.987663 0.973672 0.251729 Fe\n0.512337 0.473672 0.251729 Fe\n0.012337 0.026328 0.748271 Fe\n0.162168 0.256816 0.954228 Si\n0.662168 0.243184 0.045772 Si\n0.837832 0.743184 0.045772 Si\n0.337832 0.756816 0.954228 Si\n0.666048 0.809362 0.447157 Si\n0.166048 0.690638 0.552843 Si\n0.333952 0.190638 0.552843 Si\n0.833952 0.309362 0.447157 Si\n0.161620 0.192001 0.128981 O\n0.661620 0.307999 0.871019 O\n0.838380 0.807999 0.871019 O\n0.338380 0.692001 0.128981 O\n0.662448 0.731952 0.622933 O\n0.162448 0.768048 0.377067 O\n0.337552 0.268048 0.377067 O\n0.837552 0.231952 0.622933 O\n0.005276 0.289632 0.875536 O\n0.505276 0.210368 0.124464 O\n0.994724 0.710368 0.124464 O\n0.494724 0.789632 0.875536 O\n0.521067 0.751805 0.364213 O\n0.021067 0.748195 0.635787 O\n0.478933 0.248195 0.635787 O\n0.978933 0.251805 0.364213 O\n0.231688 0.010202 0.894475 O\n0.731688 0.489798 0.105525 O\n0.768312 0.989798 0.105525 O\n0.268312 0.510202 0.894475 O\n0.796241 0.625878 0.397019 O\n0.296241 0.874122 0.602981 O\n0.203759 0.374122 0.602981 O\n0.703759 0.125878 0.397019 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-O-Si",
"density": 3.826685495614563,
"density_atomic": 0.08733823158571663,
"volume": 457.98957997841615,
"volume_molar": 6.89519429310825,
"formula_full": "Fe8 Si8 O24",
"formula_reduced": "FeSiO3",
"formula_anonymous": "ABC3",
"energy": -332.99802729,
"energy_per_atom": -8.32495068225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.46202729,
"band_gap": 0.7031000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 31.9999979,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:22.701000Z",
"spacegroup": 14
}
]
}