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=structure_string&page=12181",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=structure_string&page=12179",
"results": [
{
"id": "mp-1215885",
"created_at": "2022-09-04T14:39:13.786338Z",
"structure_string": "Zr6 Mn4 Ni8\n1.0\n-3.539958 -3.513097 -0.026852\n-0.013744 3.499689 -3.499016\n7.088733 -7.088372 -7.060145\nZr Mn Ni\n6 4 8\ndirect\n0.336200 0.664002 0.916058 Zr\n0.004123 0.002404 0.249248 Zr\n0.669763 0.330780 0.582176 Zr\n0.330237 0.669220 0.667824 Zr\n0.995877 0.997596 0.000752 Zr\n0.663800 0.335998 0.333942 Zr\n0.500000 0.500000 0.125000 Mn\n0.166871 0.832368 0.458995 Mn\n0.833129 0.167632 0.791005 Mn\n0.500000 0.000000 0.125000 Mn\n0.166579 0.332217 0.458754 Ni\n0.833421 0.667783 0.791246 Ni\n0.332876 0.667195 0.291237 Ni\n0.000000 0.000000 0.625000 Ni\n0.667124 0.332805 0.958763 Ni\n0.000000 0.500000 0.125000 Ni\n0.665581 0.832169 0.458509 Ni\n0.334419 0.167831 0.791491 Ni\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Ni"
],
"chemical_system": "Mn-Ni-Zr",
"density": 7.795887306666857,
"density_atomic": 0.06833520210727587,
"volume": 263.40743050328206,
"volume_molar": 8.812647909559345,
"formula_full": "Zr6 Mn4 Ni8",
"formula_reduced": "Zr3(MnNi2)2",
"formula_anonymous": "A2B3C4",
"energy": -140.002374,
"energy_per_atom": -7.777909666666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.002374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3391112,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.720000Z",
"spacegroup": 2
},
{
"id": "mp-18059",
"created_at": "2022-09-04T14:47:10.519660Z",
"structure_string": "Zr6 Mn6 Si12\n1.0\n-2.581614 3.946291 8.668014\n2.581614 -3.946291 8.668014\n2.581614 3.946291 -8.668014\nZr Mn Si\n6 6 12\ndirect\n0.353657 0.094700 0.258957 Zr\n0.646343 0.905300 0.741043 Zr\n0.164258 0.905300 0.258957 Zr\n0.835742 0.094700 0.741043 Zr\n0.641104 0.641104 0.000000 Zr\n0.358896 0.358896 0.000000 Zr\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.247838 0.500000 0.747838 Mn\n0.752162 0.500000 0.252162 Mn\n0.000000 0.755408 0.755408 Si\n0.000000 0.244592 0.244592 Si\n0.500000 0.245456 0.745456 Si\n0.500000 0.754544 0.254544 Si\n0.201975 0.201975 0.000000 Si\n0.798025 0.798025 0.000000 Si\n0.288366 0.788366 0.500000 Si\n0.711634 0.211634 0.500000 Si\n0.713538 0.363092 0.350445 Si\n0.286462 0.636908 0.649555 Si\n0.987353 0.636908 0.350445 Si\n0.012647 0.363092 0.649555 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 5.706990574787704,
"density_atomic": 0.06794401887094974,
"volume": 353.2319753646701,
"volume_molar": 8.863386152412067,
"formula_full": "Zr6 Mn6 Si12",
"formula_reduced": "ZrMnSi2",
"formula_anonymous": "ABC2",
"energy": -187.14995263,
"energy_per_atom": -7.797914692916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.00195263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5828726,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.668000Z",
"spacegroup": 71
},
{
"id": "mp-704604",
"created_at": "2022-09-04T14:47:03.896789Z",
"structure_string": "Zr6 Mo12 O48\n1.0\n5.179676 -8.971462 0.000000\n5.179676 8.971462 0.000000\n0.000000 0.000000 12.075606\nZr Mo O\n6 12 48\ndirect\n0.333333 0.666667 0.985324 Zr\n0.333333 0.666667 0.514676 Zr\n0.666667 0.333333 0.014676 Zr\n0.000000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.666667 0.333333 0.485324 Zr\n0.337557 0.008217 0.853523 Mo\n0.662443 0.670660 0.353523 Mo\n0.008217 0.670660 0.146477 Mo\n0.670660 0.662443 0.853523 Mo\n0.329340 0.991783 0.353523 Mo\n0.991783 0.662443 0.646477 Mo\n0.670660 0.008217 0.646477 Mo\n0.337557 0.329340 0.646477 Mo\n0.991783 0.329340 0.853523 Mo\n0.662443 0.991783 0.146477 Mo\n0.008217 0.337557 0.353523 Mo\n0.329340 0.337557 0.146477 Mo\n0.654105 0.973703 0.289405 O\n0.161647 0.986158 0.902816 O\n0.824511 0.838353 0.902816 O\n0.159200 0.655730 0.611691 O\n0.654105 0.680401 0.210595 O\n0.344270 0.503470 0.611691 O\n0.319599 0.345895 0.289405 O\n0.973703 0.319599 0.710595 O\n0.840800 0.496530 0.111691 O\n0.324677 0.495267 0.084895 O\n0.495267 0.324677 0.584895 O\n0.495267 0.170590 0.915105 O\n0.026297 0.345895 0.210595 O\n0.655730 0.496530 0.388309 O\n0.026297 0.680401 0.289405 O\n0.175489 0.161647 0.097184 O\n0.170590 0.675323 0.084895 O\n0.159200 0.503470 0.888309 O\n0.345895 0.319599 0.789405 O\n0.675323 0.170590 0.584895 O\n0.170590 0.495267 0.415105 O\n0.161647 0.175489 0.597184 O\n0.655730 0.159200 0.111691 O\n0.319599 0.973703 0.210595 O\n0.824511 0.986158 0.597184 O\n0.496530 0.840800 0.611691 O\n0.986158 0.824511 0.097184 O\n0.504733 0.829410 0.084895 O\n0.838353 0.013842 0.097184 O\n0.013842 0.175489 0.902816 O\n0.840800 0.344270 0.388309 O\n0.675323 0.504733 0.915105 O\n0.504733 0.675323 0.415105 O\n0.013842 0.838353 0.597184 O\n0.496530 0.655730 0.888309 O\n0.324677 0.829410 0.415105 O\n0.503470 0.344270 0.111691 O\n0.838353 0.824511 0.402816 O\n0.503470 0.159200 0.388309 O\n0.829410 0.504733 0.584895 O\n0.829410 0.324677 0.915105 O\n0.986158 0.161647 0.402816 O\n0.175489 0.013842 0.402816 O\n0.680401 0.026297 0.789405 O\n0.344270 0.840800 0.888309 O\n0.973703 0.654105 0.789405 O\n0.345895 0.026297 0.710595 O\n0.680401 0.654105 0.710595 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Zr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Zr",
"density": 3.649574494485265,
"density_atomic": 0.058808376324353005,
"volume": 1122.2891044633193,
"volume_molar": 10.240277212867353,
"formula_full": "Zr6 Mo12 O48",
"formula_reduced": "Zr(MoO4)2",
"formula_anonymous": "AB2C8",
"energy": -581.11091099,
"energy_per_atom": -8.804710772575758,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -509.71091099,
"band_gap": 3.0967,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013332,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.541000Z",
"spacegroup": 163
},
{
"id": "mp-866083",
"created_at": "2022-09-04T14:45:09.430207Z",
"structure_string": "Zr6 N4\n1.0\n5.512042 -2.840057 0.000000\n5.512042 2.840057 0.000000\n4.048715 0.000000 4.696429\nZr N\n6 4\ndirect\n0.075366 0.424634 0.750000 Zr\n0.750000 0.075366 0.424634 Zr\n0.424634 0.750000 0.075366 Zr\n0.575366 0.250000 0.924634 Zr\n0.250000 0.924634 0.575366 Zr\n0.924634 0.575366 0.250000 Zr\n0.338791 0.338791 0.338791 N\n0.161209 0.161209 0.161209 N\n0.838791 0.838791 0.838791 N\n0.661209 0.661209 0.661209 N\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Zr",
"N"
],
"chemical_system": "N-Zr",
"density": 6.81390469575349,
"density_atomic": 0.0680084174063993,
"volume": 147.0406220489266,
"volume_molar": 8.854993234165956,
"formula_full": "Zr6 N4",
"formula_reduced": "Zr3N2",
"formula_anonymous": "A2B3",
"energy": -99.93071645,
"energy_per_atom": -9.993071645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.48671645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.92e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.108000Z",
"spacegroup": 167
},
{
"id": "mp-754659",
"created_at": "2022-09-04T14:47:57.458069Z",
"structure_string": "Zr6 N4 O6\n1.0\n2.005081 -5.418256 0.000000\n2.005081 5.418256 0.000000\n0.000000 0.000000 10.892143\nZr N O\n6 4 6\ndirect\n0.136127 0.863873 0.939814 Zr\n0.135539 0.864461 0.553806 Zr\n0.186221 0.813779 0.248898 Zr\n0.813779 0.186221 0.748898 Zr\n0.864461 0.135539 0.053806 Zr\n0.863873 0.136127 0.439814 Zr\n0.046999 0.953001 0.385197 N\n0.705327 0.294673 0.575625 N\n0.294673 0.705327 0.075625 N\n0.953001 0.046999 0.885197 N\n0.044841 0.955159 0.117022 O\n0.692756 0.307244 0.919671 O\n0.756456 0.243544 0.259967 O\n0.243544 0.756456 0.759967 O\n0.307244 0.692756 0.419671 O\n0.955159 0.044841 0.617022 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 4.90703985512232,
"density_atomic": 0.06760599520867154,
"volume": 236.66540150196246,
"volume_molar": 8.907702255417083,
"formula_full": "Zr6 N4 O6",
"formula_reduced": "Zr3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -159.80904838,
"energy_per_atom": -9.98806552375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.24304838,
"band_gap": 2.7098,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004981,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.636000Z",
"spacegroup": 36
},
{
"id": "mp-755132",
"created_at": "2022-09-04T14:45:25.308997Z",
"structure_string": "Zr6 N4 O6\n1.0\n2.026611 5.404735 0.000000\n-2.026611 5.404735 0.000000\n0.000000 0.093147 10.821701\nZr N O\n6 4 6\ndirect\n0.814877 0.814877 0.248181 Zr\n0.854872 0.854872 0.940717 Zr\n0.862283 0.862283 0.554970 Zr\n0.191920 0.191920 0.748496 Zr\n0.142075 0.142075 0.054415 Zr\n0.134741 0.134741 0.439974 Zr\n0.700864 0.700864 0.077762 N\n0.952118 0.952118 0.384280 N\n0.294195 0.294195 0.574294 N\n0.296896 0.296896 0.919432 N\n0.689620 0.689620 0.419451 O\n0.753554 0.753554 0.751019 O\n0.953786 0.953786 0.112698 O\n0.243440 0.243440 0.256175 O\n0.043235 0.043235 0.883926 O\n0.041955 0.041955 0.619016 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 4.898735953789459,
"density_atomic": 0.06749158947113985,
"volume": 237.06657563372065,
"volume_molar": 8.922801799734074,
"formula_full": "Zr6 N4 O6",
"formula_reduced": "Zr3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -160.29686736,
"energy_per_atom": -10.01855421,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.73086736,
"band_gap": 2.4055000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004737,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.854000Z",
"spacegroup": 8
},
{
"id": "mp-755998",
"created_at": "2022-09-04T14:44:07.266629Z",
"structure_string": "Zr6 N4 O6\n1.0\n2.043514 -5.371052 0.000000\n2.043514 5.371052 0.000000\n0.000000 0.000000 10.781182\nZr N O\n6 4 6\ndirect\n0.807906 0.192094 0.250000 Zr\n0.856722 0.143278 0.943394 Zr\n0.856722 0.143278 0.556606 Zr\n0.192094 0.807906 0.750000 Zr\n0.143278 0.856722 0.056606 Zr\n0.143278 0.856722 0.443394 Zr\n0.701039 0.298961 0.421225 N\n0.701039 0.298961 0.078775 N\n0.298961 0.701039 0.578775 N\n0.298961 0.701039 0.921225 N\n0.754303 0.245697 0.750000 O\n0.956338 0.043662 0.115947 O\n0.956338 0.043662 0.384053 O\n0.245697 0.754303 0.250000 O\n0.043662 0.956338 0.884053 O\n0.043662 0.956338 0.615947 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 4.907055953044473,
"density_atomic": 0.06760621699534541,
"volume": 236.66462510543337,
"volume_molar": 8.907673033109685,
"formula_full": "Zr6 N4 O6",
"formula_reduced": "Zr3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -160.77410803,
"energy_per_atom": -10.048381751875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.20810803,
"band_gap": 2.407,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.729000Z",
"spacegroup": 63
},
{
"id": "mp-1101160",
"created_at": "2022-09-04T14:40:56.292262Z",
"structure_string": "Zr6 N4 O6\n1.0\n2.047112 5.350243 0.000000\n-2.047112 5.350243 0.000000\n0.000000 0.062946 10.748348\nZr N O\n6 4 6\ndirect\n0.855403 0.855403 0.565641 Zr\n0.854000 0.854000 0.937105 Zr\n0.806668 0.806668 0.248210 Zr\n0.193034 0.193034 0.756329 Zr\n0.141626 0.141626 0.058813 Zr\n0.137469 0.137469 0.437403 Zr\n0.701248 0.701248 0.426536 N\n0.698076 0.698076 0.080577 N\n0.764151 0.764151 0.744762 N\n0.298158 0.298158 0.925613 N\n0.954566 0.954566 0.117277 O\n0.956994 0.956994 0.381421 O\n0.046279 0.046279 0.612980 O\n0.044367 0.044367 0.883939 O\n0.304989 0.304989 0.571279 O\n0.242974 0.242974 0.252115 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 4.932504967527273,
"density_atomic": 0.06795683692140808,
"volume": 235.44356572251826,
"volume_molar": 8.861714336358226,
"formula_full": "Zr6 N4 O6",
"formula_reduced": "Zr3N2O3",
"formula_anonymous": "A2B3C3",
"energy": -160.80231767,
"energy_per_atom": -10.050144854375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.23631767,
"band_gap": 2.5386,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005399,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.914000Z",
"spacegroup": 8
},
{
"id": "mp-755368",
"created_at": "2022-09-04T14:45:26.737547Z",
"structure_string": "Zr6 N6 O3\n1.0\n1.659551 6.917604 0.000000\n-1.659551 6.917604 0.000000\n0.000000 1.510275 8.160601\nZr N O\n6 6 3\ndirect\n0.969812 0.969812 0.807406 Zr\n0.370944 0.370944 0.473994 Zr\n0.303977 0.303977 0.131619 Zr\n0.696023 0.696023 0.868381 Zr\n0.629056 0.629056 0.526006 Zr\n0.030188 0.030188 0.192594 Zr\n0.465744 0.465744 0.656600 N\n0.827941 0.827941 0.966050 N\n0.873448 0.873448 0.287190 N\n0.126552 0.126552 0.712810 N\n0.172059 0.172059 0.033950 N\n0.534256 0.534256 0.343400 N\n0.790826 0.790826 0.619229 O\n0.209174 0.209174 0.380771 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.020949006731456,
"density_atomic": 0.08005580312321017,
"volume": 187.3693025965175,
"volume_molar": 7.522428762261747,
"formula_full": "Zr6 N6 O3",
"formula_reduced": "Zr2N2O",
"formula_anonymous": "AB2C2",
"energy": -150.34652107,
"energy_per_atom": -10.023101404666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.11952107,
"band_gap": 1.5175,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003289,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.667000Z",
"spacegroup": 12
},
{
"id": "mp-754381",
"created_at": "2022-09-04T14:39:43.254540Z",
"structure_string": "Zr6 N8\n1.0\n0.000000 4.605625 4.605625\n4.605625 0.000000 4.605625\n4.605625 4.605625 0.000000\nZr N\n6 8\ndirect\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.250000 0.250000 0.250000 Zr\n0.625000 0.125000 0.625000 Zr\n0.000000 0.000000 0.000000 Zr\n0.125000 0.625000 0.625000 Zr\n0.867240 0.867240 0.398279 N\n0.867240 0.398279 0.867240 N\n0.867240 0.867240 0.867240 N\n0.398279 0.867240 0.867240 N\n0.382760 0.382760 0.382760 N\n0.851721 0.382760 0.382760 N\n0.382760 0.382760 0.851721 N\n0.382760 0.851721 0.382760 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Zr",
"N"
],
"chemical_system": "N-Zr",
"density": 5.604033752289426,
"density_atomic": 0.071652660137733,
"volume": 195.38702363720702,
"volume_molar": 8.404629707290772,
"formula_full": "Zr6 N8",
"formula_reduced": "Zr3N4",
"formula_anonymous": "A3B4",
"energy": -141.01346801,
"energy_per_atom": -10.072390572142856,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.12546801,
"band_gap": 0.5628999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.293000Z",
"spacegroup": 227
},
{
"id": "mp-11661",
"created_at": "2022-09-04T14:45:36.731152Z",
"structure_string": "Zr6 N8\n1.0\n-3.405769 3.405769 3.405769\n3.405769 -3.405769 3.405769\n3.405769 3.405769 -3.405769\nZr N\n6 8\ndirect\n0.875000 0.125000 0.750000 Zr\n0.375000 0.250000 0.625000 Zr\n0.125000 0.750000 0.875000 Zr\n0.750000 0.875000 0.125000 Zr\n0.250000 0.625000 0.375000 Zr\n0.625000 0.375000 0.250000 Zr\n0.636901 0.636901 0.636901 N\n0.500000 0.000000 0.363099 N\n0.000000 0.363099 0.500000 N\n0.363099 0.500000 0.000000 N\n0.000000 0.863099 0.500000 N\n0.863099 0.500000 0.000000 N\n0.136901 0.136901 0.136901 N\n0.500000 0.000000 0.863099 N\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Zr",
"N"
],
"chemical_system": "N-Zr",
"density": 6.929324564831302,
"density_atomic": 0.08859770657610049,
"volume": 158.01763432752946,
"volume_molar": 6.797174546304217,
"formula_full": "Zr6 N8",
"formula_reduced": "Zr3N4",
"formula_anonymous": "A3B4",
"energy": -140.87115804,
"energy_per_atom": -10.062225574285716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.98315804,
"band_gap": 0.6862000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 6.76e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.193000Z",
"spacegroup": 220
},
{
"id": "mp-672651",
"created_at": "2022-09-04T14:40:20.675929Z",
"structure_string": "Zr6 Ni16 Ge7\n1.0\n0.000000 5.846239 5.846239\n5.846239 0.000000 5.846239\n5.846239 5.846239 0.000000\nZr Ni Ge\n6 16 7\ndirect\n0.206272 0.793728 0.793728 Zr\n0.206272 0.793728 0.206272 Zr\n0.793728 0.206272 0.206272 Zr\n0.793728 0.206272 0.793728 Zr\n0.793728 0.793728 0.206272 Zr\n0.206272 0.206272 0.793728 Zr\n0.381433 0.381433 0.381433 Ni\n0.506871 0.831043 0.831043 Ni\n0.618567 0.618567 0.144300 Ni\n0.168957 0.168957 0.493129 Ni\n0.831043 0.831043 0.506871 Ni\n0.168957 0.168957 0.168957 Ni\n0.831043 0.831043 0.831043 Ni\n0.381433 0.381433 0.855700 Ni\n0.831043 0.506871 0.831043 Ni\n0.618567 0.618567 0.618567 Ni\n0.381433 0.855700 0.381433 Ni\n0.144300 0.618567 0.618567 Ni\n0.618567 0.144300 0.618567 Ni\n0.168957 0.493129 0.168957 Ni\n0.855700 0.381433 0.381433 Ni\n0.493129 0.168957 0.168957 Ni\n0.000000 0.000000 0.500000 Ge\n0.500000 0.000000 0.500000 Ge\n0.500000 0.500000 0.500000 Ge\n0.000000 0.500000 0.000000 Ge\n0.500000 0.500000 0.000000 Ge\n0.500000 0.000000 0.000000 Ge\n0.000000 0.500000 0.500000 Ge\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ni-Zr",
"density": 8.28923668836177,
"density_atomic": 0.07256685558056565,
"volume": 399.6314814523475,
"volume_molar": 8.298748391149537,
"formula_full": "Zr6 Ni16 Ge7",
"formula_reduced": "Zr6Ni16Ge7",
"formula_anonymous": "A6B7C16",
"energy": -193.24568699,
"energy_per_atom": -6.663644378965517,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.24568699,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0901373,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.701000Z",
"spacegroup": 225
}
]
}