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=-formation_energy&page=64",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy&page=62",
"results": [
{
"id": "mp-1076896",
"created_at": "2022-09-04T14:45:41.317137Z",
"structure_string": "Ba16 Sr16 Co12 Cu20 O80\n1.0\n-0.045684 -0.000634 11.286508\n11.243501 0.016062 -0.045947\n-5.575810 16.081158 -5.621595\nBa Sr Co Cu O\n16 16 12 20 80\ndirect\n0.309096 0.053676 0.118718 Ba\n0.300290 0.060957 0.620823 Ba\n0.306580 0.552300 0.119308 Ba\n0.804453 0.057378 0.120388 Ba\n0.805952 0.551735 0.118572 Ba\n0.184569 0.949562 0.384930 Ba\n0.183542 0.945681 0.875819 Ba\n0.683481 0.437794 0.873048 Ba\n0.056211 0.316276 0.121134 Ba\n0.058738 0.811827 0.117647 Ba\n0.557305 0.313609 0.121964 Ba\n0.553942 0.813055 0.119548 Ba\n0.437371 0.688376 0.380775 Ba\n0.434660 0.685277 0.874121 Ba\n0.939186 0.687303 0.383460 Ba\n0.928555 0.687562 0.871986 Ba\n0.306666 0.545098 0.609730 Sr\n0.805884 0.062317 0.611986 Sr\n0.802877 0.559098 0.611809 Sr\n0.192939 0.442381 0.390067 Sr\n0.186161 0.431556 0.883499 Sr\n0.694487 0.449966 0.391108 Sr\n0.694199 0.952596 0.390893 Sr\n0.689109 0.941606 0.882793 Sr\n0.053697 0.306957 0.610585 Sr\n0.051914 0.800001 0.610096 Sr\n0.554943 0.311902 0.613253 Sr\n0.551837 0.800025 0.609453 Sr\n0.439282 0.194137 0.390288 Sr\n0.430421 0.189593 0.885823 Sr\n0.945489 0.191477 0.392095 Sr\n0.946448 0.196189 0.887403 Sr\n0.989975 0.002044 0.993777 Co\n0.996700 0.491322 0.990546 Co\n0.486570 0.996314 0.985746 Co\n0.501470 0.006549 0.505257 Co\n0.488601 0.491321 0.987915 Co\n0.499083 0.497164 0.501018 Co\n0.235601 0.737822 0.981972 Co\n0.249356 0.754661 0.507783 Co\n0.737501 0.238557 0.983071 Co\n0.752276 0.252324 0.501264 Co\n0.744331 0.748954 0.996457 Co\n0.753012 0.753504 0.504859 Co\n0.997026 0.002596 0.504590 Cu\n0.002346 0.499112 0.502673 Cu\n0.244659 0.246239 0.995614 Cu\n0.249762 0.251164 0.503396 Cu\n0.118942 0.110792 0.250052 Cu\n0.105702 0.100055 0.744036 Cu\n0.123242 0.606192 0.253773 Cu\n0.117109 0.594059 0.743426 Cu\n0.625728 0.116546 0.260557 Cu\n0.619346 0.095789 0.747835 Cu\n0.624593 0.611744 0.256610 Cu\n0.615966 0.606497 0.743484 Cu\n0.374549 0.389047 0.256695 Cu\n0.364110 0.391835 0.748735 Cu\n0.376697 0.903420 0.260933 Cu\n0.369940 0.897818 0.746150 Cu\n0.874342 0.392355 0.261241 Cu\n0.868675 0.389721 0.743593 Cu\n0.867394 0.898475 0.253884 Cu\n0.858286 0.906154 0.747679 Cu\n0.120338 0.131751 0.498738 O\n0.108585 0.114729 0.994983 O\n0.137668 0.627152 0.498963 O\n0.104849 0.611598 0.989481 O\n0.626093 0.139685 0.496383 O\n0.609849 0.107720 0.988943 O\n0.630905 0.636523 0.498349 O\n0.606270 0.610622 0.993241 O\n0.123542 0.369533 0.997277 O\n0.126627 0.374358 0.504648 O\n0.132606 0.860374 0.997050 O\n0.119621 0.876099 0.510770 O\n0.628447 0.356444 0.995320 O\n0.620767 0.392210 0.507563 O\n0.633200 0.862149 0.998243 O\n0.619368 0.894453 0.511112 O\n0.381476 0.120457 0.500701 O\n0.367289 0.124424 0.993147 O\n0.382975 0.606611 0.495073 O\n0.351669 0.625108 0.989615 O\n0.868888 0.121236 0.494976 O\n0.858884 0.133188 0.994875 O\n0.873031 0.621773 0.499697 O\n0.853985 0.633734 0.992450 O\n0.379183 0.382045 0.999030 O\n0.377961 0.372387 0.506152 O\n0.383142 0.881335 0.996992 O\n0.369533 0.868325 0.509002 O\n0.878657 0.386373 0.996837 O\n0.868556 0.375591 0.509500 O\n0.877816 0.885717 0.998120 O\n0.863389 0.874687 0.507694 O\n0.064778 0.082501 0.136404 O\n0.053119 0.090902 0.633871 O\n0.071616 0.585549 0.141607 O\n0.082836 0.584069 0.633632 O\n0.574125 0.090078 0.148754 O\n0.578025 0.097780 0.639871 O\n0.575236 0.586337 0.144511 O\n0.572814 0.589274 0.633030 O\n0.445092 0.406279 0.367372 O\n0.428608 0.404033 0.860828 O\n0.441048 0.926400 0.372921 O\n0.432091 0.915658 0.859746 O\n0.943118 0.409799 0.372650 O\n0.936091 0.407864 0.855814 O\n0.925671 0.916201 0.365187 O\n0.925307 0.928482 0.862246 O\n0.316943 0.304345 0.144656 O\n0.315900 0.309943 0.636986 O\n0.328908 0.804289 0.152497 O\n0.333169 0.787896 0.637804 O\n0.819128 0.305054 0.150571 O\n0.818757 0.295286 0.633556 O\n0.820096 0.805618 0.140965 O\n0.831483 0.800927 0.639475 O\n0.188270 0.205304 0.359504 O\n0.181601 0.192345 0.856280 O\n0.180819 0.700886 0.363840 O\n0.176509 0.692660 0.855490 O\n0.694715 0.215249 0.370224 O\n0.699779 0.191219 0.859388 O\n0.679034 0.713384 0.365997 O\n0.674506 0.701090 0.855216 O\n0.483868 0.039206 0.265107 O\n0.470940 0.044537 0.759734 O\n0.490985 0.507179 0.252506 O\n0.472352 0.513934 0.739301 O\n0.983351 0.032130 0.262470 O\n0.948086 0.058029 0.749900 O\n0.989100 0.506945 0.252452 O\n0.963616 0.523191 0.734570 O\n0.241377 0.485127 0.263567 O\n0.212618 0.454025 0.750499 O\n0.234077 0.988191 0.251733 O\n0.212995 0.969295 0.733698 O\n0.742116 0.490237 0.266961 O\n0.725114 0.475771 0.739649 O\n0.727733 0.981796 0.260412 O\n0.696133 0.937904 0.743881 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.5772312453551285,
"density_atomic": 0.0705316128570742,
"volume": 2041.637702115259,
"volume_molar": 8.53821501601461,
"formula_full": "Ba16 Sr16 Co12 Cu20 O80",
"formula_reduced": "Ba4Sr4Co3(CuO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -899.7629217,
"energy_per_atom": -6.2483536229166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -825.1469217,
"band_gap": 0.0053,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 39.9969984,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.793000Z",
"spacegroup": 1
},
{
"id": "mp-704125",
"created_at": "2022-09-04T14:45:41.508106Z",
"structure_string": "Nd4 Zr6 Mo18 O72\n1.0\n20.073610 -4.992864 0.000000\n20.073610 4.992864 0.000000\n18.831746 0.000000 8.558263\nNd Zr Mo O\n4 6 18 72\ndirect\n0.304115 0.304115 0.304115 Nd\n0.195885 0.195885 0.195885 Nd\n0.695885 0.695885 0.695885 Nd\n0.804115 0.804115 0.804115 Nd\n0.404714 0.404714 0.404714 Zr\n0.095286 0.095286 0.095286 Zr\n0.595286 0.595286 0.595286 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.904714 0.904714 0.904714 Zr\n0.620670 0.800310 0.153735 Mo\n0.653735 0.300310 0.120670 Mo\n0.879330 0.346265 0.699690 Mo\n0.250000 0.970988 0.529012 Mo\n0.970988 0.529012 0.250000 Mo\n0.199690 0.846265 0.379330 Mo\n0.029012 0.470988 0.750000 Mo\n0.120670 0.653735 0.300310 Mo\n0.846265 0.379330 0.199690 Mo\n0.153735 0.620670 0.800310 Mo\n0.529012 0.250000 0.970988 Mo\n0.470988 0.750000 0.029012 Mo\n0.750000 0.029012 0.470988 Mo\n0.300310 0.120670 0.653735 Mo\n0.346265 0.699690 0.879330 Mo\n0.379330 0.199690 0.846265 Mo\n0.800310 0.153735 0.620670 Mo\n0.699690 0.879330 0.346265 Mo\n0.842293 0.004388 0.658285 O\n0.314450 0.258736 0.574926 O\n0.158285 0.504388 0.342293 O\n0.425074 0.685550 0.741264 O\n0.070705 0.275616 0.564040 O\n0.815516 0.102285 0.139925 O\n0.565205 0.696144 0.918267 O\n0.258736 0.574926 0.314450 O\n0.434795 0.303856 0.081733 O\n0.102285 0.139925 0.815516 O\n0.038195 0.276468 0.919103 O\n0.758736 0.814450 0.074926 O\n0.074926 0.758736 0.814450 O\n0.418267 0.196144 0.065205 O\n0.723532 0.080897 0.961805 O\n0.241264 0.185550 0.925074 O\n0.919103 0.038195 0.276468 O\n0.581733 0.803856 0.934795 O\n0.639925 0.602285 0.315516 O\n0.139925 0.815516 0.102285 O\n0.741264 0.425074 0.685550 O\n0.223532 0.461805 0.580897 O\n0.814450 0.074926 0.758736 O\n0.419103 0.776468 0.538195 O\n0.602285 0.315516 0.639925 O\n0.064040 0.775616 0.570705 O\n0.080897 0.961805 0.723532 O\n0.303856 0.081733 0.434795 O\n0.341715 0.157707 0.995612 O\n0.580897 0.223532 0.461805 O\n0.897715 0.860075 0.184484 O\n0.860075 0.184484 0.897715 O\n0.184484 0.897715 0.860075 O\n0.185550 0.925074 0.241264 O\n0.276468 0.919103 0.038195 O\n0.081733 0.434795 0.303856 O\n0.995612 0.341715 0.157707 O\n0.461805 0.580897 0.223532 O\n0.275616 0.564040 0.070705 O\n0.004388 0.658285 0.842293 O\n0.934795 0.581733 0.803856 O\n0.157707 0.995612 0.341715 O\n0.658285 0.842293 0.004388 O\n0.918267 0.565205 0.696144 O\n0.685550 0.741264 0.425074 O\n0.196144 0.065205 0.418267 O\n0.684484 0.360075 0.397715 O\n0.224384 0.429295 0.935960 O\n0.564040 0.070705 0.275616 O\n0.065205 0.418267 0.196144 O\n0.929295 0.724384 0.435960 O\n0.360075 0.397715 0.684484 O\n0.570705 0.064040 0.775616 O\n0.696144 0.918267 0.565205 O\n0.961805 0.723532 0.080897 O\n0.315516 0.639925 0.602285 O\n0.429295 0.935960 0.224384 O\n0.803856 0.934795 0.581733 O\n0.538195 0.419103 0.776468 O\n0.724384 0.435960 0.929295 O\n0.925074 0.241264 0.185550 O\n0.342293 0.158285 0.504388 O\n0.435960 0.929295 0.724384 O\n0.657707 0.841715 0.495612 O\n0.775616 0.570705 0.064040 O\n0.574926 0.314450 0.258736 O\n0.935960 0.224384 0.429295 O\n0.841715 0.495612 0.657707 O\n0.397715 0.684484 0.360075 O\n0.776468 0.538195 0.419103 O\n0.504388 0.342293 0.158285 O\n0.495612 0.657707 0.841715 O\n",
"nsites": 100,
"nelements": 4,
"elements": [
"Nd",
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O-Zr",
"density": 3.874934158910355,
"density_atomic": 0.05829202696798758,
"volume": 1715.500475818371,
"volume_molar": 10.330985339225204,
"formula_full": "Nd4 Zr6 Mo18 O72",
"formula_reduced": "Nd2Zr3(MoO4)9",
"formula_anonymous": "A2B3C9D36",
"energy": -874.6037505500001,
"energy_per_atom": -8.7460375055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.50375055,
"band_gap": 3.2448,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.375000Z",
"spacegroup": 167
},
{
"id": "mp-1112116",
"created_at": "2022-09-04T14:45:41.603257Z",
"structure_string": "Cs2 Rb1 Tl1 Br6\n1.0\n0.000000 6.055851 6.055851\n6.055851 0.000000 6.055851\n6.055851 6.055851 0.000000\nCs Rb Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Tl\n0.770176 0.229824 0.229824 Br\n0.229824 0.229824 0.770176 Br\n0.229824 0.770176 0.770176 Br\n0.229824 0.770176 0.229824 Br\n0.770176 0.229824 0.770176 Br\n0.770176 0.770176 0.229824 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Rb",
"Tl",
"Br"
],
"chemical_system": "Br-Cs-Rb-Tl",
"density": 3.869634930210509,
"density_atomic": 0.022513574874012458,
"volume": 444.17646046710485,
"volume_molar": 26.748931672114807,
"formula_full": "Cs2 Rb1 Tl1 Br6",
"formula_reduced": "Cs2RbTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -30.87981516,
"energy_per_atom": -3.087981516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.67581516,
"band_gap": 1.5133,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009532,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.909000Z",
"spacegroup": 225
},
{
"id": "mp-1247247",
"created_at": "2022-09-04T14:45:41.674247Z",
"structure_string": "Cs12 B4 N8\n1.0\n10.036265 0.021429 -0.028856\n-4.483719 8.338973 0.000000\n-11.105093 -5.971014 8.040595\nCs B N\n12 4 8\ndirect\n0.000000 0.500000 0.376473 Cs\n0.000000 0.000000 0.873527 Cs\n0.000000 0.500000 0.123527 Cs\n0.000000 0.000000 0.126473 Cs\n0.603594 0.500000 0.551796 Cs\n0.396406 0.500000 0.948204 Cs\n0.603594 0.000000 0.301796 Cs\n0.396406 0.000000 0.698204 Cs\n0.396406 0.896406 0.948204 Cs\n0.603594 0.103594 0.551796 Cs\n0.396406 0.396406 0.698204 Cs\n0.603594 0.603594 0.301796 Cs\n0.000000 0.500000 0.580439 B\n0.000000 0.000000 0.669561 B\n0.000000 0.500000 0.919561 B\n0.000000 0.000000 0.330439 B\n0.288130 0.644065 0.720670 N\n0.711870 0.355935 0.432540 N\n0.288130 0.144065 0.817460 N\n0.711870 0.855935 0.529330 N\n0.000000 0.355935 0.923395 N\n0.000000 0.644065 0.923395 N\n0.000000 0.855935 0.326605 N\n0.000000 0.144065 0.326605 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Cs",
"B",
"N"
],
"chemical_system": "B-Cs-N",
"density": 4.335934655720837,
"density_atomic": 0.03580687077732261,
"volume": 670.2624239144574,
"volume_molar": 16.818394428965217,
"formula_full": "Cs12 B4 N8",
"formula_reduced": "Cs3BN2",
"formula_anonymous": "AB2C3",
"energy": -114.24463483,
"energy_per_atom": -4.760193117916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.35663483000002,
"band_gap": 0.6065999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.268000Z",
"spacegroup": 141
},
{
"id": "mp-1234390",
"created_at": "2022-09-04T14:45:41.729563Z",
"structure_string": "Mg1 V8 O8 F8\n1.0\n-4.916533 0.128571 0.017715\n-0.102565 4.778484 -9.344857\n0.145746 -4.796054 -3.127914\nMg V O F\n1 8 8 8\ndirect\n0.006631 0.106830 0.625621 Mg\n0.483792 0.273809 0.738755 V\n0.501298 0.993618 0.508540 V\n0.522550 0.733853 0.263435 V\n0.496801 0.506565 0.990101 V\n0.977433 0.257323 0.220554 V\n0.022153 0.763443 0.754684 V\n0.004926 0.506810 0.497739 V\n0.985284 0.989058 0.057563 V\n0.810448 0.083671 0.319818 O\n0.694068 0.825685 0.531624 O\n0.697012 0.568705 0.281357 O\n0.689628 0.337893 0.025769 O\n0.296447 0.447695 0.714582 O\n0.308014 0.682521 0.982585 O\n0.308443 0.176261 0.460203 O\n0.178879 0.937205 0.725984 O\n0.815117 0.584713 0.769870 F\n0.835443 0.318832 0.534413 F\n0.809772 0.813773 0.041156 F\n0.675948 0.078378 0.803204 F\n0.334395 0.916418 0.225512 F\n0.189378 0.683688 0.471595 F\n0.152595 0.178834 0.938781 F\n0.189654 0.428169 0.218934 F\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"V",
"O",
"F"
],
"chemical_system": "F-Mg-O-V",
"density": 4.025662789397964,
"density_atomic": 0.08514486647365627,
"volume": 293.61723184726554,
"volume_molar": 7.072817198983152,
"formula_full": "Mg1 V8 O8 F8",
"formula_reduced": "MgV8(OF)8",
"formula_anonymous": "AB8C8D8",
"energy": -196.59931128,
"energy_per_atom": -7.8639724511999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.80731128,
"band_gap": 0.8310999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.113000Z",
"spacegroup": 1
},
{
"id": "mp-558504",
"created_at": "2022-09-04T14:45:41.150011Z",
"structure_string": "Ba8 Zn8 Te8 Cl16 O24\n1.0\n5.722314 0.000000 0.000000\n0.000000 12.521301 0.000000\n0.000000 0.000000 19.819857\nBa Zn Te Cl O\n8 8 8 16 24\ndirect\n0.250000 0.332556 0.669934 Ba\n0.250000 0.942932 0.289557 Ba\n0.250000 0.832556 0.830066 Ba\n0.750000 0.667444 0.330066 Ba\n0.750000 0.557068 0.789557 Ba\n0.250000 0.442932 0.210443 Ba\n0.750000 0.167444 0.169934 Ba\n0.750000 0.057068 0.710443 Ba\n0.250000 0.570214 0.927490 Zn\n0.750000 0.013824 0.906382 Zn\n0.250000 0.486176 0.406382 Zn\n0.750000 0.429786 0.072510 Zn\n0.250000 0.986176 0.093618 Zn\n0.250000 0.070214 0.572510 Zn\n0.750000 0.513824 0.593618 Zn\n0.750000 0.929786 0.427490 Zn\n0.750000 0.859874 0.160651 Te\n0.750000 0.359874 0.339349 Te\n0.750000 0.225401 0.548850 Te\n0.250000 0.140126 0.839349 Te\n0.250000 0.274599 0.048850 Te\n0.250000 0.774599 0.451150 Te\n0.750000 0.725401 0.951150 Te\n0.250000 0.640126 0.660651 Te\n0.250000 0.375620 0.495234 Cl\n0.750000 0.439806 0.959720 Cl\n0.250000 0.940607 0.654779 Cl\n0.250000 0.694133 0.240705 Cl\n0.250000 0.060194 0.459720 Cl\n0.750000 0.559393 0.154779 Cl\n0.750000 0.624380 0.504766 Cl\n0.250000 0.560194 0.040280 Cl\n0.250000 0.440607 0.845221 Cl\n0.750000 0.939806 0.540280 Cl\n0.750000 0.805867 0.740705 Cl\n0.750000 0.059393 0.345221 Cl\n0.250000 0.194133 0.259295 Cl\n0.250000 0.875620 0.004766 Cl\n0.750000 0.305867 0.759295 Cl\n0.750000 0.124380 0.995234 Cl\n0.492865 0.830328 0.395766 O\n0.507135 0.169672 0.604234 O\n0.507135 0.669672 0.895766 O\n0.506405 0.464395 0.338797 O\n0.250000 0.660834 0.753172 O\n0.750000 0.839166 0.253172 O\n0.506405 0.964395 0.161203 O\n0.250000 0.641794 0.407345 O\n0.750000 0.358206 0.592655 O\n0.007135 0.830328 0.395766 O\n0.750000 0.339166 0.246828 O\n0.992865 0.669672 0.895766 O\n0.993595 0.464395 0.338797 O\n0.250000 0.160834 0.746828 O\n0.750000 0.858206 0.907345 O\n0.992865 0.169672 0.604234 O\n0.493595 0.535605 0.661203 O\n0.006405 0.035605 0.838797 O\n0.993595 0.964395 0.161203 O\n0.250000 0.141794 0.092655 O\n0.492865 0.330328 0.104234 O\n0.007135 0.330328 0.104234 O\n0.493595 0.035605 0.838797 O\n0.006405 0.535605 0.661203 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Ba",
"Zn",
"Te",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-O-Te-Zn",
"density": 4.2023869468977875,
"density_atomic": 0.04506696547806863,
"volume": 1420.1089272616978,
"volume_molar": 13.362649772660228,
"formula_full": "Ba8 Zn8 Te8 Cl16 O24",
"formula_reduced": "BaZnTeCl2O3",
"formula_anonymous": "ABCD2E3",
"energy": -335.26674393,
"energy_per_atom": -5.23854287390625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.95474393,
"band_gap": 3.7598,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:12.566000Z",
"spacegroup": 62
},
{
"id": "mp-1212863",
"created_at": "2022-09-04T14:45:41.152620Z",
"structure_string": "Dy10 Bi2 Pt4\n1.0\n-3.896544 3.896544 6.937603\n3.896544 -3.896544 6.937603\n3.896544 3.896544 -6.937603\nDy Bi Pt\n10 2 4\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.000000 Dy\n0.792672 0.292672 0.814174 Dy\n0.207328 0.707328 0.185826 Dy\n0.478498 0.978498 0.185826 Dy\n0.292672 0.478498 0.500000 Dy\n0.021502 0.207328 0.500000 Dy\n0.521502 0.021502 0.814174 Dy\n0.707328 0.521502 0.500000 Dy\n0.978498 0.792672 0.500000 Dy\n0.250000 0.250000 0.000000 Bi\n0.750000 0.750000 0.000000 Bi\n0.138103 0.638103 0.776206 Pt\n0.861897 0.361897 0.223794 Pt\n0.638103 0.861897 0.500000 Pt\n0.361897 0.138103 0.500000 Pt\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Dy",
"Bi",
"Pt"
],
"chemical_system": "Bi-Dy-Pt",
"density": 11.126972858208566,
"density_atomic": 0.03797443998547406,
"volume": 421.3360356629433,
"volume_molar": 15.858405712641403,
"formula_full": "Dy10 Bi2 Pt4",
"formula_reduced": "Dy5BiPt2",
"formula_anonymous": "AB2C5",
"energy": -92.83000281,
"energy_per_atom": -5.801875175625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.83000281,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.334000Z",
"spacegroup": 140
},
{
"id": "mp-1181665",
"created_at": "2022-09-04T14:45:41.157452Z",
"structure_string": "Co1 Cl2 O6\n1.0\n3.527778 4.793772 0.000000\n-3.527778 4.793772 0.000000\n0.000000 1.898454 4.376723\nCo Cl O\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.272187 0.272187 0.906084 Cl\n0.727813 0.727813 0.093916 Cl\n0.846337 0.232586 0.749706 O\n0.232586 0.846337 0.749706 O\n0.153663 0.767414 0.250294 O\n0.767414 0.153663 0.250294 O\n0.289992 0.289992 0.212697 O\n0.710008 0.710008 0.787303 O\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Co",
"Cl",
"O"
],
"chemical_system": "Cl-Co-O",
"density": 2.5332836067733178,
"density_atomic": 0.06079737529079654,
"volume": 148.03270629616165,
"volume_molar": 9.905264382213597,
"formula_full": "Co1 Cl2 O6",
"formula_reduced": "Co(ClO3)2",
"formula_anonymous": "AB2C6",
"energy": -39.49047529,
"energy_per_atom": -4.387830587777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.73047529,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0041958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.678000Z",
"spacegroup": 12
},
{
"id": "mp-1196891",
"created_at": "2022-09-04T14:45:41.177954Z",
"structure_string": "Ca8 Al8 Sn8 O36\n1.0\n5.561531 0.000000 0.000000\n0.000000 9.099506 0.000000\n0.000000 0.000000 15.086085\nCa Al Sn O\n8 8 8 36\ndirect\n0.137699 0.567305 0.145761 Ca\n0.362301 0.932695 0.645761 Ca\n0.362301 0.067305 0.854239 Ca\n0.137699 0.432695 0.354239 Ca\n0.862301 0.432695 0.854239 Ca\n0.637699 0.067305 0.354239 Ca\n0.637699 0.932695 0.145761 Ca\n0.862301 0.567305 0.645761 Ca\n0.189958 0.843311 0.028389 Al\n0.310042 0.656689 0.528389 Al\n0.310042 0.343311 0.971611 Al\n0.189958 0.156689 0.471611 Al\n0.810042 0.156689 0.971611 Al\n0.689958 0.343311 0.471611 Al\n0.689958 0.656689 0.028389 Al\n0.810042 0.843311 0.528389 Al\n0.133944 0.844855 0.334065 Sn\n0.366056 0.655145 0.834065 Sn\n0.366056 0.344855 0.665935 Sn\n0.133944 0.155145 0.165935 Sn\n0.866056 0.155145 0.665935 Sn\n0.633944 0.344855 0.165935 Sn\n0.633944 0.655145 0.334065 Sn\n0.866056 0.844855 0.834065 Sn\n0.307588 0.660909 0.409564 O\n0.192412 0.839091 0.909564 O\n0.192412 0.160909 0.590436 O\n0.307588 0.339091 0.090436 O\n0.692412 0.339091 0.590436 O\n0.807588 0.160909 0.090436 O\n0.807588 0.839091 0.409564 O\n0.692412 0.660909 0.909564 O\n0.419599 0.727903 0.071575 O\n0.080401 0.772097 0.571575 O\n0.080401 0.227903 0.928425 O\n0.419599 0.272097 0.428425 O\n0.580401 0.272097 0.928425 O\n0.919599 0.227903 0.428425 O\n0.919599 0.772097 0.071575 O\n0.580401 0.727903 0.571575 O\n0.464706 0.832790 0.271805 O\n0.035294 0.667210 0.771805 O\n0.035294 0.332790 0.728195 O\n0.464706 0.167210 0.228195 O\n0.535294 0.167210 0.728195 O\n0.964706 0.332790 0.228195 O\n0.964706 0.667210 0.271805 O\n0.535294 0.832790 0.771805 O\n0.271520 0.014423 0.073557 O\n0.228480 0.485577 0.573557 O\n0.228480 0.514423 0.926443 O\n0.271520 0.985577 0.426443 O\n0.728480 0.985577 0.926443 O\n0.771520 0.514423 0.426443 O\n0.771520 0.485577 0.073557 O\n0.728480 0.014423 0.573557 O\n0.471491 0.500000 0.250000 O\n0.028509 0.000000 0.750000 O\n0.528509 0.500000 0.750000 O\n0.971491 0.000000 0.250000 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Sn",
"O"
],
"chemical_system": "Al-Ca-O-Sn",
"density": 4.485154432472124,
"density_atomic": 0.07858913741208606,
"volume": 763.4642900505067,
"volume_molar": 7.662815699862699,
"formula_full": "Ca8 Al8 Sn8 O36",
"formula_reduced": "Ca2Al2Sn2O9",
"formula_anonymous": "A2B2C2D9",
"energy": -433.53452037000005,
"energy_per_atom": -7.225575339500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -408.80252037,
"band_gap": 2.8373,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0025756,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.747000Z",
"spacegroup": 60
},
{
"id": "mp-764383",
"created_at": "2022-09-04T14:45:41.260851Z",
"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n6.006562 0.000000 0.000000\n0.000000 9.855082 0.000000\n0.000000 0.076285 14.654236\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.000000 0.215905 0.812266 Mn\n0.000000 0.213288 0.480414 Mn\n0.500000 0.283033 0.646046 Mn\n0.500000 0.283552 0.313244 Mn\n0.000000 0.225495 0.153938 Fe\n0.500000 0.276915 0.985102 Fe\n0.000000 0.729117 0.344107 Fe\n0.000000 0.726849 0.008879 Fe\n0.000000 0.726444 0.677073 Co\n0.500000 0.771845 0.176520 Co\n0.500000 0.774120 0.514140 Co\n0.500000 0.772821 0.840625 Co\n0.500000 0.098477 0.472750 P\n0.500000 0.097383 0.805315 P\n0.500000 0.099239 0.140344 P\n0.000000 0.400303 0.970579 P\n0.000000 0.401111 0.307329 P\n0.000000 0.400688 0.639510 P\n0.500000 0.601684 0.027615 P\n0.500000 0.601529 0.362418 P\n0.500000 0.598098 0.696039 P\n0.000000 0.900430 0.529680 P\n0.000000 0.900861 0.860379 P\n0.000000 0.901285 0.194906 P\n0.000000 0.053293 0.882427 O\n0.000000 0.053007 0.553687 O\n0.000000 0.053351 0.216466 O\n0.500000 0.119946 0.244417 O\n0.500000 0.118691 0.576682 O\n0.500000 0.117692 0.908452 O\n0.299700 0.170987 0.424449 O\n0.700300 0.170987 0.424449 O\n0.298912 0.167953 0.756594 O\n0.701088 0.167953 0.756594 O\n0.300325 0.171686 0.091559 O\n0.699675 0.171686 0.091559 O\n0.801986 0.327313 0.257065 O\n0.198014 0.327313 0.257065 O\n0.795670 0.328446 0.925144 O\n0.204330 0.328446 0.925144 O\n0.799457 0.329856 0.591120 O\n0.200543 0.329856 0.591120 O\n0.000000 0.379094 0.074659 O\n0.000000 0.378910 0.410840 O\n0.000000 0.381035 0.743665 O\n0.500000 0.450174 0.048955 O\n0.500000 0.447887 0.383174 O\n0.500000 0.445179 0.717544 O\n0.000000 0.552853 0.949384 O\n0.000000 0.552204 0.286481 O\n0.000000 0.555312 0.620803 O\n0.500000 0.623567 0.257651 O\n0.500000 0.627105 0.923682 O\n0.500000 0.621145 0.591110 O\n0.297881 0.672728 0.409711 O\n0.702119 0.672728 0.409711 O\n0.298743 0.674670 0.075796 O\n0.701257 0.674670 0.075796 O\n0.298954 0.669834 0.743650 O\n0.701046 0.669834 0.743650 O\n0.798791 0.827668 0.578125 O\n0.201209 0.827668 0.578125 O\n0.799977 0.829688 0.909570 O\n0.200023 0.829688 0.909570 O\n0.800873 0.827966 0.244982 O\n0.199127 0.827966 0.244982 O\n0.000000 0.876776 0.756284 O\n0.000000 0.879972 0.091904 O\n0.000000 0.882192 0.426255 O\n0.500000 0.944532 0.452671 O\n0.500000 0.942883 0.784705 O\n0.500000 0.945125 0.122606 O\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mn-O-P",
"density": 3.4811128534976112,
"density_atomic": 0.08300095867871009,
"volume": 867.4598600566302,
"volume_molar": 7.255507473487402,
"formula_full": "Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "MnFeCo(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -563.54602672,
"energy_per_atom": -7.827028148888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -508.32202672,
"band_gap": 0.5416999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 52.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.415000Z",
"spacegroup": 6
},
{
"id": "mp-8973",
"created_at": "2022-09-04T14:45:41.295349Z",
"structure_string": "Na2 Si4 N6\n1.0\n2.767731 -4.762329 0.000000\n2.767731 4.762329 0.000000\n0.000000 0.000000 4.913065\nNa Si N\n2 4 6\ndirect\n0.337241 0.337241 0.513925 Na\n0.662759 0.662759 0.013925 Na\n0.982726 0.324035 0.988278 Si\n0.017274 0.675965 0.488278 Si\n0.675965 0.017274 0.488278 Si\n0.324035 0.982726 0.988278 Si\n0.226364 0.226364 0.030895 N\n0.773636 0.773636 0.530895 N\n0.344812 0.905917 0.640812 N\n0.905917 0.344812 0.640812 N\n0.094083 0.655188 0.140812 N\n0.655188 0.094083 0.140812 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Na",
"Si",
"N"
],
"chemical_system": "N-Na-Si",
"density": 3.107330001293463,
"density_atomic": 0.0926521427344573,
"volume": 129.5167024295619,
"volume_molar": 6.499731773348798,
"formula_full": "Na2 Si4 N6",
"formula_reduced": "NaSi2N3",
"formula_anonymous": "AB2C3",
"energy": -88.84706586,
"energy_per_atom": -7.403922155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.68106586,
"band_gap": 4.1843,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.01e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:16.176000Z",
"spacegroup": 36
},
{
"id": "mp-14000",
"created_at": "2022-09-04T14:45:41.360436Z",
"structure_string": "U1 Cd1 O4\n1.0\n6.137459 -1.930117 0.000000\n6.137459 1.930117 0.000000\n5.530473 0.000000 3.287496\nU Cd O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.500000 0.500000 Cd\n0.639129 0.639129 0.639129 O\n0.360871 0.360871 0.360871 O\n0.111717 0.111717 0.111717 O\n0.888283 0.888283 0.888283 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"U",
"Cd",
"O"
],
"chemical_system": "Cd-O-U",
"density": 8.835694361332104,
"density_atomic": 0.0770342363672657,
"volume": 77.8874469709106,
"volume_molar": 7.817486151597655,
"formula_full": "U1 Cd1 O4",
"formula_reduced": "UCdO4",
"formula_anonymous": "ABC4",
"energy": -49.209935400000006,
"energy_per_atom": -8.2016559,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.4619354,
"band_gap": 1.9057,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.3e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.251000Z",
"spacegroup": 166
}
]
}