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=12162",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12160",
"results": [
{
"id": "mp-763447",
"created_at": "2022-09-04T14:46:23.273546Z",
"structure_string": "Li5 Ti2 Co5 O12\n1.0\n4.477998 2.530174 0.000000\n-4.477998 2.530174 0.000000\n0.000000 1.904664 9.707433\nLi Ti Co O\n5 2 5 12\ndirect\n0.669403 0.826521 0.244164 Li\n0.173479 0.330597 0.755836 Li\n0.817720 0.682912 0.750814 Li\n0.082853 0.917147 0.000000 Li\n0.317088 0.182280 0.249186 Li\n0.747450 0.252550 0.000000 Ti\n0.243016 0.756984 0.500000 Ti\n0.913443 0.086557 0.500000 Co\n0.998829 0.507184 0.244387 Co\n0.492816 0.001171 0.755613 Co\n0.579735 0.420265 0.500000 Co\n0.417807 0.582193 0.000000 Co\n0.764618 0.955432 0.883958 O\n0.522727 0.716070 0.615754 O\n0.880308 0.393943 0.620559 O\n0.394498 0.864800 0.110954 O\n0.687237 0.519115 0.111783 O\n0.044568 0.235382 0.116042 O\n0.980067 0.797130 0.373765 O\n0.606057 0.119692 0.379441 O\n0.283930 0.477273 0.384246 O\n0.135200 0.605502 0.889046 O\n0.480885 0.312763 0.888217 O\n0.202870 0.019933 0.626235 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.658374466758563,
"density_atomic": 0.10910447412831975,
"volume": 219.97264724243266,
"volume_molar": 5.5196093543489795,
"formula_full": "Li5 Ti2 Co5 O12",
"formula_reduced": "Li5Ti2Co5O12",
"formula_anonymous": "A2B5C5D12",
"energy": -170.94990506,
"energy_per_atom": -7.122912710833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.51590506,
"band_gap": 0.2250000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.768000Z",
"spacegroup": 5
},
{
"id": "mp-568820",
"created_at": "2022-09-04T14:46:23.292665Z",
"structure_string": "Pu4 Co34\n1.0\n4.144725 -7.178875 0.000000\n4.144725 7.178875 0.000000\n0.000000 0.000000 8.081326\nPu Co\n4 34\ndirect\n0.000000 0.000000 0.250000 Pu\n0.000000 0.000000 0.750000 Pu\n0.666667 0.333333 0.250000 Pu\n0.333333 0.666667 0.750000 Pu\n0.329613 0.374045 0.250000 Co\n0.500000 0.000000 0.000000 Co\n0.625955 0.955568 0.250000 Co\n0.670387 0.625955 0.750000 Co\n0.832341 0.167659 0.476978 Co\n0.335319 0.167659 0.476978 Co\n0.167659 0.335319 0.523022 Co\n0.374045 0.329613 0.750000 Co\n0.333333 0.666667 0.395297 Co\n0.666667 0.333333 0.895297 Co\n0.955568 0.625955 0.750000 Co\n0.664681 0.832341 0.976978 Co\n0.374045 0.044432 0.750000 Co\n0.832341 0.167659 0.023022 Co\n0.167659 0.335319 0.976978 Co\n0.832341 0.664681 0.476978 Co\n0.044432 0.374045 0.250000 Co\n0.832341 0.664681 0.023022 Co\n0.666667 0.333333 0.604703 Co\n0.664681 0.832341 0.523022 Co\n0.500000 0.500000 0.000000 Co\n0.333333 0.666667 0.104703 Co\n0.167659 0.832341 0.523022 Co\n0.000000 0.500000 0.000000 Co\n0.670387 0.044432 0.750000 Co\n0.335319 0.167659 0.023022 Co\n0.625955 0.670387 0.250000 Co\n0.167659 0.832341 0.976978 Co\n0.044432 0.670387 0.250000 Co\n0.000000 0.500000 0.500000 Co\n0.955568 0.329613 0.750000 Co\n0.329613 0.955568 0.250000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Pu",
"Co"
],
"chemical_system": "Co-Pu",
"density": 10.288713571498878,
"density_atomic": 0.07901669531414428,
"volume": 480.911025814539,
"volume_molar": 7.621352343397757,
"formula_full": "Pu4 Co34",
"formula_reduced": "Pu2Co17",
"formula_anonymous": "A2B17",
"energy": -288.36587052,
"energy_per_atom": -7.58857554,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.36587052,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7437404,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.302000Z",
"spacegroup": 194
},
{
"id": "mp-1233397",
"created_at": "2022-09-04T14:46:23.294089Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.239763 0.082106 -2.469599\n-0.570588 7.581797 -1.445213\n0.245299 0.128057 10.813512\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.788829 0.111100 0.771874 K\n0.211171 0.888900 0.228126 K\n0.500000 0.000000 0.000000 Mg\n0.660045 0.332766 0.338224 Fe\n0.339955 0.667234 0.661776 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.662191 0.734209 0.518745 P\n0.337809 0.265791 0.481255 P\n0.289772 0.093468 0.809196 P\n0.710228 0.906532 0.190804 P\n0.069813 0.591986 0.842042 P\n0.930187 0.408014 0.157958 P\n0.715497 0.559217 0.456553 O\n0.284503 0.440783 0.543447 O\n0.812292 0.879867 0.565404 O\n0.187708 0.120133 0.434596 O\n0.607820 0.078373 0.204371 O\n0.392180 0.921627 0.795629 O\n0.443942 0.222568 0.906043 O\n0.556058 0.777432 0.093957 O\n0.861126 0.855891 0.298291 O\n0.138874 0.144109 0.701709 O\n0.882117 0.357365 0.270782 O\n0.117883 0.642635 0.729218 O\n0.790470 0.457772 0.042171 O\n0.209530 0.542228 0.957829 O\n0.430301 0.273666 0.375578 O\n0.569699 0.726334 0.624422 O\n0.811525 0.205366 0.464473 F\n0.188475 0.794634 0.535527 F\n0.514198 0.419160 0.176365 F\n0.485802 0.580840 0.823635 F\n0.807028 0.954907 0.078731 F\n0.192972 0.045093 0.921269 F\n0.907319 0.447058 0.785042 F\n0.092681 0.552942 0.214958 F\n0.493755 0.204567 0.601317 F\n0.506245 0.795433 0.398683 F\n0.039906 0.254672 0.103450 F\n0.960094 0.745328 0.896550 F\n",
"nsites": 41,
"nelements": 6,
"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.754968086401172,
"density_atomic": 0.06831637697235632,
"volume": 600.1489220745756,
"volume_molar": 8.815076306574063,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -280.72989726000003,
"energy_per_atom": -6.84707066487805,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.16989726,
"band_gap": 1.5881000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.270000Z",
"spacegroup": 2
},
{
"id": "mp-1216627",
"created_at": "2022-09-04T14:46:23.300418Z",
"structure_string": "U1 Ta1 C2\n1.0\n5.698067 -1.630096 0.000000\n5.698067 1.630096 0.000000\n5.231731 0.000000 2.784630\nU Ta C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.000000 Ta\n0.741733 0.741733 0.741733 C\n0.258267 0.258267 0.258267 C\n",
"nsites": 4,
"nelements": 3,
"elements": [
"U",
"Ta",
"C"
],
"chemical_system": "C-Ta-U",
"density": 14.220433071111142,
"density_atomic": 0.07732532690662673,
"volume": 51.729493556880165,
"volume_molar": 7.788057291076137,
"formula_full": "U1 Ta1 C2",
"formula_reduced": "UTaC2",
"formula_anonymous": "ABC2",
"energy": -43.53995061,
"energy_per_atom": -10.8849876525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.53995061,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7941414,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:33.739000Z",
"spacegroup": 166
},
{
"id": "mp-504651",
"created_at": "2022-09-04T14:46:23.302359Z",
"structure_string": "Cs4 V4 O12\n1.0\n5.612291 0.000000 0.000000\n0.000000 5.900763 0.000000\n0.000000 0.000000 12.546413\nCs V O\n4 4 12\ndirect\n0.085835 0.750000 0.401472 Cs\n0.085835 0.250000 0.098528 Cs\n0.914165 0.250000 0.598528 Cs\n0.914165 0.750000 0.901472 Cs\n0.548884 0.750000 0.172837 V\n0.548884 0.250000 0.327163 V\n0.451116 0.250000 0.827163 V\n0.451116 0.750000 0.672837 V\n0.844997 0.750000 0.153609 O\n0.844997 0.250000 0.346391 O\n0.155003 0.250000 0.846391 O\n0.155003 0.750000 0.653609 O\n0.408118 0.750000 0.055683 O\n0.408118 0.250000 0.444317 O\n0.591881 0.250000 0.944317 O\n0.591881 0.750000 0.555683 O\n0.457303 0.000000 0.250000 O\n0.542697 0.500000 0.750000 O\n0.542697 0.000000 0.750000 O\n0.457303 0.500000 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cs",
"V",
"O"
],
"chemical_system": "Cs-O-V",
"density": 3.7062880982109534,
"density_atomic": 0.048135120465834305,
"volume": 415.49703847102126,
"volume_molar": 12.510908255178126,
"formula_full": "Cs4 V4 O12",
"formula_reduced": "CsVO3",
"formula_anonymous": "ABC3",
"energy": -147.65421813,
"energy_per_atom": -7.3827109065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.61021813,
"band_gap": 3.1105,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.214000Z",
"spacegroup": 57
},
{
"id": "mp-1186271",
"created_at": "2022-09-04T14:46:23.331784Z",
"structure_string": "Na1 Mg149\n1.0\n13.825210 -7.982007 0.000000\n0.000000 15.964013 0.000000\n0.000000 0.000000 15.666809\nNa Mg\n1 149\ndirect\n-0.000001 -0.000000 0.000000 Na\n0.799883 0.200119 0.000000 Mg\n0.400237 0.200119 0.000000 Mg\n0.600146 0.200294 0.000000 Mg\n0.001212 0.203543 0.000000 Mg\n0.202332 0.203543 0.000000 Mg\n0.799707 0.399853 0.000000 Mg\n0.600146 0.399852 0.000000 Mg\n0.400657 0.400887 0.000000 Mg\n0.000230 0.400888 0.000000 Mg\n0.200970 0.401942 0.000000 Mg\n0.000230 0.599341 0.000000 Mg\n0.599112 0.599343 0.000000 Mg\n0.799883 0.599763 0.000000 Mg\n0.399757 0.600243 0.000000 Mg\n0.200484 0.600242 0.000000 Mg\n0.001212 0.797668 0.000000 Mg\n0.796457 0.797670 0.000000 Mg\n0.598058 0.799029 0.000000 Mg\n0.200970 0.799029 0.000000 Mg\n0.399757 0.799514 0.000000 Mg\n0.202332 0.998788 0.000000 Mg\n0.796457 0.998787 0.000000 Mg\n0.400657 0.999770 0.000000 Mg\n0.599112 0.999769 0.000000 Mg\n0.265301 0.132651 0.165981 Mg\n0.867350 0.132651 0.165980 Mg\n0.867350 0.734699 0.165980 Mg\n0.666667 0.333333 0.166492 Mg\n0.666916 0.133142 0.166634 Mg\n0.466228 0.133143 0.166635 Mg\n0.466228 0.333085 0.166635 Mg\n0.866857 0.333085 0.166635 Mg\n0.866857 0.533771 0.166635 Mg\n0.666916 0.533773 0.166634 Mg\n0.466604 0.533395 0.167141 Mg\n0.066789 0.533395 0.167141 Mg\n0.466604 0.933210 0.167141 Mg\n0.266961 0.533922 0.167171 Mg\n0.266961 0.733039 0.167171 Mg\n0.466076 0.733039 0.167171 Mg\n0.267249 0.334547 0.167294 Mg\n0.067296 0.334546 0.167294 Mg\n0.067296 0.732751 0.167294 Mg\n0.665454 0.732751 0.167294 Mg\n0.665454 0.932703 0.167294 Mg\n0.267249 0.932703 0.167294 Mg\n0.067703 0.135405 0.168971 Mg\n0.067703 0.932297 0.168971 Mg\n0.864595 0.932297 0.168971 Mg\n0.400062 0.200030 0.332991 Mg\n0.799970 0.200030 0.332991 Mg\n0.799970 0.599940 0.332991 Mg\n0.600103 0.200206 0.333183 Mg\n0.799794 0.399897 0.333183 Mg\n0.600103 0.399897 0.333183 Mg\n0.000000 0.000000 0.333390 Mg\n0.599716 0.000192 0.333705 Mg\n0.400475 0.000190 0.333705 Mg\n0.999809 0.400284 0.333704 Mg\n0.400475 0.400284 0.333705 Mg\n0.599716 0.599524 0.333705 Mg\n0.999809 0.599525 0.333704 Mg\n0.399991 0.600009 0.333758 Mg\n0.200019 0.600009 0.333758 Mg\n0.399991 0.799983 0.333758 Mg\n0.200203 0.400405 0.333837 Mg\n0.599593 0.799797 0.333839 Mg\n0.200203 0.799797 0.333837 Mg\n0.799453 0.000117 0.333851 Mg\n0.200663 0.000116 0.333850 Mg\n0.200663 0.200548 0.333850 Mg\n0.999884 0.200548 0.333851 Mg\n0.799453 0.799336 0.333851 Mg\n0.999884 0.799336 0.333851 Mg\n0.066765 0.133530 0.500000 Mg\n0.866476 0.133523 0.500000 Mg\n0.267048 0.133524 0.500000 Mg\n0.466928 0.133723 0.500000 Mg\n0.666796 0.133724 0.500000 Mg\n0.866277 0.333203 0.500000 Mg\n0.466928 0.333204 0.500000 Mg\n0.666668 0.333333 0.500000 Mg\n0.066926 0.333779 0.500000 Mg\n0.266852 0.333778 0.500000 Mg\n0.866277 0.533073 0.500000 Mg\n0.666796 0.533073 0.500000 Mg\n0.466610 0.533391 0.500000 Mg\n0.066781 0.533391 0.500000 Mg\n0.266835 0.533670 0.500000 Mg\n0.866476 0.732953 0.500000 Mg\n0.666222 0.733148 0.500000 Mg\n0.066926 0.733147 0.500000 Mg\n0.266835 0.733165 0.500000 Mg\n0.466330 0.733166 0.500000 Mg\n0.666222 0.933075 0.500000 Mg\n0.266852 0.933074 0.500000 Mg\n0.466610 0.933219 0.500000 Mg\n0.866472 0.933236 0.500000 Mg\n0.066765 0.933235 0.500000 Mg\n0.799453 0.000117 0.666149 Mg\n0.200663 0.000116 0.666150 Mg\n0.200663 0.200548 0.666150 Mg\n0.999884 0.200548 0.666149 Mg\n0.799453 0.799336 0.666149 Mg\n0.999884 0.799336 0.666149 Mg\n0.200203 0.400405 0.666163 Mg\n0.599593 0.799797 0.666161 Mg\n0.200203 0.799797 0.666163 Mg\n0.399991 0.600009 0.666242 Mg\n0.200019 0.600009 0.666242 Mg\n0.399991 0.799983 0.666242 Mg\n0.599716 0.000192 0.666295 Mg\n0.400475 0.000190 0.666295 Mg\n0.999809 0.400284 0.666296 Mg\n0.400475 0.400284 0.666295 Mg\n0.599716 0.599524 0.666295 Mg\n0.999809 0.599525 0.666296 Mg\n0.000000 0.000000 0.666610 Mg\n0.600103 0.200206 0.666817 Mg\n0.799794 0.399897 0.666817 Mg\n0.600103 0.399897 0.666817 Mg\n0.400062 0.200030 0.667009 Mg\n0.799970 0.200030 0.667009 Mg\n0.799970 0.599940 0.667009 Mg\n0.067703 0.135405 0.831029 Mg\n0.067703 0.932297 0.831029 Mg\n0.864595 0.932297 0.831029 Mg\n0.267249 0.334547 0.832706 Mg\n0.067296 0.334546 0.832706 Mg\n0.067296 0.732751 0.832706 Mg\n0.665454 0.732751 0.832706 Mg\n0.665454 0.932703 0.832706 Mg\n0.267249 0.932703 0.832706 Mg\n0.266961 0.533922 0.832830 Mg\n0.266961 0.733039 0.832830 Mg\n0.466076 0.733039 0.832830 Mg\n0.466604 0.533395 0.832859 Mg\n0.066789 0.533395 0.832859 Mg\n0.466604 0.933210 0.832859 Mg\n0.666916 0.133142 0.833366 Mg\n0.466228 0.133143 0.833365 Mg\n0.466228 0.333085 0.833365 Mg\n0.866857 0.333085 0.833365 Mg\n0.866857 0.533771 0.833365 Mg\n0.666916 0.533773 0.833366 Mg\n0.666667 0.333333 0.833508 Mg\n0.265301 0.132651 0.834020 Mg\n0.867350 0.132651 0.834021 Mg\n0.867350 0.734699 0.834021 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Na",
"Mg"
],
"chemical_system": "Mg-Na",
"density": 1.7501888808713693,
"density_atomic": 0.043380734468128054,
"volume": 3457.756117757882,
"volume_molar": 13.8820627032594,
"formula_full": "Na1 Mg149",
"formula_reduced": "NaMg149",
"formula_anonymous": "AB149",
"energy": -243.33044247,
"energy_per_atom": -1.6222029498000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.33044247,
"band_gap": 0.5468999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0209542,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.983000Z",
"spacegroup": 187
},
{
"id": "mp-555354",
"created_at": "2022-09-04T14:46:23.287925Z",
"structure_string": "K2 Mn2 Se4 O16\n1.0\n-3.037439 4.703167 0.214666\n-0.022833 0.005925 8.149684\n6.814019 4.731023 0.991364\nK Mn Se O\n2 2 4 16\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.005948 0.203309 0.623901 Se\n0.505948 0.203309 0.123901 Se\n0.994052 0.796691 0.376099 Se\n0.494052 0.796691 0.876099 Se\n0.266217 0.186493 0.511449 O\n0.766217 0.186493 0.011449 O\n0.733783 0.813507 0.488551 O\n0.233783 0.813507 0.988551 O\n0.998336 0.964046 0.235397 O\n0.498336 0.964046 0.735397 O\n0.001664 0.035954 0.764603 O\n0.501664 0.035954 0.264603 O\n0.003901 0.385199 0.689927 O\n0.503901 0.385199 0.189927 O\n0.996099 0.614801 0.310073 O\n0.496099 0.614801 0.810073 O\n0.779411 0.188489 0.503418 O\n0.279411 0.188489 0.003418 O\n0.220589 0.811511 0.496582 O\n0.720589 0.811511 0.996582 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"K",
"Mn",
"Se",
"O"
],
"chemical_system": "K-Mn-O-Se",
"density": 3.335170993016083,
"density_atomic": 0.06343399135977529,
"volume": 378.3460489484327,
"volume_molar": 9.493554844822134,
"formula_full": "K2 Mn2 Se4 O16",
"formula_reduced": "KMn(SeO4)2",
"formula_anonymous": "ABC2D8",
"energy": -150.04607406,
"energy_per_atom": -6.2519197525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.71807406,
"band_gap": 0.0370999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.664000Z",
"spacegroup": 2
},
{
"id": "mp-568468",
"created_at": "2022-09-04T14:46:23.296958Z",
"structure_string": "Yb10 Al4 Sb12\n1.0\n4.440394 0.000000 0.000000\n0.000000 7.374702 0.000000\n0.000000 0.000000 23.104347\nYb Al Sb\n10 4 12\ndirect\n0.000000 0.451687 0.909858 Yb\n0.000000 0.267085 0.746872 Yb\n0.000000 0.767085 0.753128 Yb\n0.000000 0.548313 0.090142 Yb\n0.000000 0.951687 0.590142 Yb\n0.000000 0.000000 0.000000 Yb\n0.000000 0.732915 0.253128 Yb\n0.000000 0.048313 0.409858 Yb\n0.000000 0.500000 0.500000 Yb\n0.000000 0.232915 0.246872 Yb\n0.500000 0.813845 0.878214 Al\n0.500000 0.186155 0.121786 Al\n0.500000 0.686155 0.378214 Al\n0.500000 0.313845 0.621786 Al\n0.500000 0.803707 0.494738 Sb\n0.000000 0.473772 0.364455 Sb\n0.000000 0.973772 0.135545 Sb\n0.500000 0.512128 0.811739 Sb\n0.500000 0.487872 0.188261 Sb\n0.000000 0.026228 0.864455 Sb\n0.000000 0.526228 0.635545 Sb\n0.500000 0.987872 0.311739 Sb\n0.500000 0.196293 0.505262 Sb\n0.500000 0.012128 0.688261 Sb\n0.500000 0.303707 0.005262 Sb\n0.500000 0.696293 0.994738 Sb\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Yb",
"Al",
"Sb"
],
"chemical_system": "Al-Sb-Yb",
"density": 7.241532117287102,
"density_atomic": 0.03436478779377079,
"volume": 756.5884054349651,
"volume_molar": 17.52416105735888,
"formula_full": "Yb10 Al4 Sb12",
"formula_reduced": "Yb5(AlSb3)2",
"formula_anonymous": "A2B5C6",
"energy": -102.22874269,
"energy_per_atom": -3.931874718846154,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.92474269,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.506000Z",
"spacegroup": 55
},
{
"id": "mp-1094814",
"created_at": "2022-09-04T14:46:23.304321Z",
"structure_string": "Ce1 Mg3\n1.0\n-1.590475 3.000099 5.742790\n1.590475 -3.000099 5.742790\n1.590475 3.000099 -5.742790\nCe Mg\n1 3\ndirect\n0.336785 0.000000 0.336785 Ce\n0.833062 0.500000 0.333062 Mg\n0.242612 0.244203 0.998409 Mg\n0.754206 0.755797 0.998409 Mg\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 3.2273535454932842,
"density_atomic": 0.036493425538934976,
"volume": 109.60878407351441,
"volume_molar": 16.50198815557875,
"formula_full": "Ce1 Mg3",
"formula_reduced": "CeMg3",
"formula_anonymous": "AB3",
"energy": -10.31418994,
"energy_per_atom": -2.578547485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.31418994,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2642973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.965000Z",
"spacegroup": 44
},
{
"id": "mp-1215702",
"created_at": "2022-09-04T14:46:23.309142Z",
"structure_string": "Zn6 Cu6 Te4 O24\n1.0\n-4.861880 4.861880 4.861880\n4.861880 -4.861880 4.861880\n4.861880 4.861880 -4.861880\nZn Cu Te O\n6 6 4 24\ndirect\n0.250000 0.535637 0.285637 Zn\n0.750000 0.964363 0.214363 Zn\n0.964363 0.214363 0.750000 Zn\n0.535637 0.285637 0.250000 Zn\n0.285637 0.250000 0.535637 Zn\n0.214363 0.750000 0.964363 Zn\n0.750000 0.468786 0.718786 Cu\n0.250000 0.031214 0.781214 Cu\n0.031214 0.781214 0.250000 Cu\n0.468786 0.718786 0.750000 Cu\n0.718786 0.750000 0.468786 Cu\n0.781214 0.250000 0.031214 Cu\n0.507349 0.500000 0.000000 Te\n0.992651 0.992651 0.992651 Te\n0.000000 0.507349 0.500000 Te\n0.500000 0.000000 0.507349 Te\n0.438139 0.697730 0.976055 O\n0.061861 0.037916 0.259591 O\n0.221675 0.462084 0.523945 O\n0.278325 0.802270 0.240409 O\n0.802270 0.240409 0.278325 O\n0.462084 0.523945 0.221675 O\n0.037916 0.259591 0.061861 O\n0.697730 0.976055 0.438139 O\n0.259591 0.061861 0.037916 O\n0.976055 0.438139 0.697730 O\n0.240409 0.278325 0.802270 O\n0.523945 0.221675 0.462084 O\n0.570197 0.300452 0.021721 O\n0.929803 0.951524 0.730254 O\n0.778730 0.548476 0.478279 O\n0.721270 0.199548 0.769746 O\n0.199548 0.769746 0.721270 O\n0.548476 0.478279 0.778730 O\n0.951524 0.730254 0.929803 O\n0.300452 0.021721 0.570197 O\n0.730254 0.929803 0.951524 O\n0.021721 0.570197 0.300452 O\n0.769746 0.721270 0.199548 O\n0.478279 0.778730 0.548476 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Zn",
"Cu",
"Te",
"O"
],
"chemical_system": "Cu-O-Te-Zn",
"density": 6.025631151686999,
"density_atomic": 0.08701363137144714,
"volume": 459.69808832878675,
"volume_molar": 6.920916487547168,
"formula_full": "Zn6 Cu6 Te4 O24",
"formula_reduced": "Zn3Cu3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -218.70952813,
"energy_per_atom": -5.46773820325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.22152813,
"band_gap": 0.5244999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9968328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:35.960000Z",
"spacegroup": 199
},
{
"id": "mp-709019",
"created_at": "2022-09-04T14:46:23.322059Z",
"structure_string": "Ca4 Cu2 H12 C12 O24\n1.0\n4.462352 11.281290 0.000000\n-4.462352 11.281290 0.000000\n0.000000 1.200800 6.456293\nCa Cu H C O\n4 2 12 12 24\ndirect\n0.471534 0.209523 0.936559 Ca\n0.790477 0.528466 0.563441 Ca\n0.528466 0.790477 0.063441 Ca\n0.209523 0.471534 0.436559 Ca\n0.904914 0.095086 0.750000 Cu\n0.095086 0.904914 0.250000 Cu\n0.918972 0.844677 0.870820 H\n0.155323 0.081028 0.629180 H\n0.081028 0.155323 0.129180 H\n0.844677 0.918972 0.370820 H\n0.319570 0.641295 0.936874 H\n0.358705 0.680430 0.563126 H\n0.680430 0.358705 0.063126 H\n0.641295 0.319570 0.436874 H\n0.316570 0.111749 0.495444 H\n0.888251 0.683430 0.004556 H\n0.683430 0.888251 0.504556 H\n0.111749 0.316570 0.995444 H\n0.995391 0.802566 0.723332 C\n0.197434 0.004609 0.776668 C\n0.004609 0.197434 0.276668 C\n0.802566 0.995391 0.223332 C\n0.291984 0.593104 0.069650 C\n0.406896 0.708016 0.430350 C\n0.708016 0.406896 0.930350 C\n0.593104 0.291984 0.569650 C\n0.346601 0.124625 0.330056 C\n0.875375 0.653399 0.169944 C\n0.653399 0.875375 0.669944 C\n0.124625 0.346601 0.830056 C\n0.017495 0.888526 0.632758 O\n0.111474 0.982505 0.867242 O\n0.982505 0.111474 0.367242 O\n0.888526 0.017495 0.132758 O\n0.052199 0.677770 0.656013 O\n0.322230 0.947801 0.843987 O\n0.947801 0.322230 0.343987 O\n0.677770 0.052199 0.156013 O\n0.684507 0.194037 0.718141 O\n0.805963 0.315493 0.781859 O\n0.315493 0.805963 0.281859 O\n0.194037 0.684507 0.218141 O\n0.356129 0.452034 0.073286 O\n0.547966 0.643871 0.426714 O\n0.643871 0.547966 0.926714 O\n0.452034 0.356129 0.573286 O\n0.603332 0.976606 0.790688 O\n0.023394 0.396668 0.709312 O\n0.396668 0.023394 0.209312 O\n0.976606 0.603332 0.290688 O\n0.328697 0.242717 0.273185 O\n0.757283 0.671303 0.226815 O\n0.671303 0.757283 0.726815 O\n0.242717 0.328697 0.773185 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Ca",
"Cu",
"H",
"C",
"O"
],
"chemical_system": "C-Ca-Cu-H-O",
"density": 2.11417402340244,
"density_atomic": 0.08307262692559789,
"volume": 650.0336151445395,
"volume_molar": 7.249248016911268,
"formula_full": "Ca4 Cu2 H12 C12 O24",
"formula_reduced": "Ca2CuH6(CO2)6",
"formula_anonymous": "AB2C6D6E12",
"energy": -370.58007465,
"energy_per_atom": -6.862593974999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.09207465,
"band_gap": 0.7262,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0495232,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.548000Z",
"spacegroup": 15
},
{
"id": "mp-1201741",
"created_at": "2022-09-04T14:46:23.326811Z",
"structure_string": "Dy4 Re12 O64\n1.0\n8.615844 0.000000 0.000000\n0.000000 11.441009 0.000000\n0.000000 0.000000 14.678411\nDy Re O\n4 12 64\ndirect\n0.768362 0.243442 0.672318 Dy\n0.231638 0.743442 0.327682 Dy\n0.268362 0.743442 0.827682 Dy\n0.731638 0.243442 0.172318 Dy\n0.097392 0.998895 0.670511 Re\n0.902608 0.498895 0.329489 Re\n0.597392 0.498895 0.829489 Re\n0.402608 0.998895 0.170511 Re\n0.100811 0.411616 0.817076 Re\n0.899189 0.911616 0.182924 Re\n0.600811 0.911616 0.682924 Re\n0.399189 0.411616 0.317076 Re\n0.812136 0.101986 0.917695 Re\n0.187864 0.601986 0.082305 Re\n0.312136 0.601986 0.582305 Re\n0.687864 0.101986 0.417695 Re\n0.027562 0.929178 0.574313 O\n0.972438 0.429178 0.425687 O\n0.527562 0.429178 0.925687 O\n0.472438 0.929178 0.074313 O\n0.962916 0.109962 0.702599 O\n0.037084 0.609962 0.297401 O\n0.462916 0.609962 0.797401 O\n0.537084 0.109962 0.202599 O\n0.771539 0.565469 0.855913 O\n0.228461 0.065469 0.144087 O\n0.271539 0.065469 0.644087 O\n0.728461 0.565469 0.355913 O\n0.128096 0.896587 0.760356 O\n0.871904 0.396587 0.239644 O\n0.628096 0.396587 0.739644 O\n0.371904 0.896587 0.260356 O\n0.033532 0.381069 0.925476 O\n0.966468 0.881069 0.074524 O\n0.533532 0.881069 0.574524 O\n0.466468 0.381069 0.425476 O\n0.771900 0.833685 0.698800 O\n0.228100 0.333685 0.301200 O\n0.271900 0.333685 0.801200 O\n0.728100 0.833685 0.198800 O\n0.957512 0.367264 0.736673 O\n0.042488 0.867263 0.263327 O\n0.457512 0.867263 0.763327 O\n0.542488 0.367264 0.236673 O\n0.141138 0.563764 0.809742 O\n0.858862 0.063764 0.190258 O\n0.641138 0.063764 0.690258 O\n0.358862 0.563764 0.309742 O\n0.746049 0.156227 0.526820 O\n0.253951 0.656227 0.473180 O\n0.246049 0.656227 0.973180 O\n0.753951 0.156227 0.026820 O\n0.257047 0.702859 0.667888 O\n0.742953 0.202859 0.332112 O\n0.757047 0.202859 0.832112 O\n0.242953 0.702859 0.167888 O\n0.219778 0.470671 0.606586 O\n0.780222 0.970671 0.393414 O\n0.719778 0.970671 0.893414 O\n0.280222 0.470671 0.106586 O\n0.011141 0.080622 0.913872 O\n0.988859 0.580622 0.086128 O\n0.511141 0.580622 0.586128 O\n0.488859 0.080622 0.413872 O\n0.758236 0.415748 0.577801 O\n0.241764 0.915748 0.422199 O\n0.258236 0.915748 0.922199 O\n0.741764 0.415748 0.077801 O\n0.910637 0.656546 0.587328 O\n0.089363 0.156546 0.412672 O\n0.410637 0.156546 0.912672 O\n0.589363 0.656546 0.087328 O\n0.001846 0.761819 0.879430 O\n0.998154 0.261819 0.120570 O\n0.501846 0.261819 0.620570 O\n0.498154 0.761819 0.379430 O\n0.013318 0.270593 0.576865 O\n0.986682 0.770593 0.423135 O\n0.513318 0.770593 0.923135 O\n0.486682 0.270593 0.076865 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Dy",
"Re",
"O"
],
"chemical_system": "Dy-O-Re",
"density": 4.485511463636727,
"density_atomic": 0.05529027994955108,
"volume": 1446.908933595471,
"volume_molar": 10.891861581266774,
"formula_full": "Dy4 Re12 O64",
"formula_reduced": "DyRe3O16",
"formula_anonymous": "AB3C16",
"energy": -601.16866436,
"energy_per_atom": -7.514608304499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.20066436,
"band_gap": 0.0622999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.2912092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:34.750000Z",
"spacegroup": 33
}
]
}