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=-updated_at&page=11488",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=11486",
"results": [
{
"id": "mp-12537",
"created_at": "2022-09-04T14:39:21.093126Z",
"structure_string": "Ti4 Ga2 C2\n1.0\n1.539970 -2.667307 0.000000\n1.539970 2.667307 0.000000\n0.000000 0.000000 13.453339\nTi Ga C\n4 2 2\ndirect\n0.333333 0.666667 0.084960 Ti\n0.666667 0.333333 0.584960 Ti\n0.666667 0.333333 0.915040 Ti\n0.333333 0.666667 0.415040 Ti\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"C"
],
"chemical_system": "C-Ga-Ti",
"density": 5.332772629970927,
"density_atomic": 0.0723843435844573,
"volume": 110.52113763614756,
"volume_molar": 8.319673097502678,
"formula_full": "Ti4 Ga2 C2",
"formula_reduced": "Ti2GaC",
"formula_anonymous": "ABC2",
"energy": -62.164437,
"energy_per_atom": -7.770554625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.164437,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0180208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.321000Z",
"spacegroup": 194
},
{
"id": "mp-1178042",
"created_at": "2022-09-04T14:39:31.838983Z",
"structure_string": "Li8 Co4 Ni12 O32\n1.0\n8.045524 0.000000 0.000000\n0.000000 8.045524 0.000000\n0.000000 0.000000 8.164319\nLi Co Ni O\n8 4 12 32\ndirect\n0.752471 0.998915 0.625984 Li\n0.001085 0.247529 0.874016 Li\n0.498915 0.747529 0.875984 Li\n0.747529 0.498915 0.124016 Li\n0.247529 0.001085 0.125984 Li\n0.998915 0.752471 0.374016 Li\n0.501085 0.252471 0.375984 Li\n0.252471 0.501085 0.624016 Li\n0.627400 0.372600 0.750000 Co\n0.872600 0.872600 0.000000 Co\n0.372600 0.627400 0.250000 Co\n0.127400 0.127400 0.500000 Co\n0.876738 0.622019 0.753475 Ni\n0.125980 0.874020 0.750000 Ni\n0.377981 0.123262 0.746525 Ni\n0.122019 0.623262 0.003475 Ni\n0.374020 0.374020 0.000000 Ni\n0.623262 0.122019 0.996525 Ni\n0.123262 0.377981 0.253475 Ni\n0.874020 0.125980 0.250000 Ni\n0.622019 0.876738 0.246525 Ni\n0.877981 0.376738 0.503475 Ni\n0.625980 0.625980 0.500000 Ni\n0.376738 0.877981 0.496525 Ni\n0.866103 0.389716 0.735019 O\n0.643778 0.607133 0.748948 O\n0.362852 0.888725 0.729167 O\n0.890008 0.855867 0.766033 O\n0.144133 0.109992 0.733967 O\n0.111275 0.637148 0.770833 O\n0.392867 0.356222 0.751052 O\n0.610284 0.133897 0.764981 O\n0.889716 0.633897 0.985019 O\n0.107133 0.856222 0.998948 O\n0.388725 0.137148 0.979167 O\n0.355867 0.609992 0.016033 O\n0.609992 0.355867 0.983967 O\n0.137148 0.388725 0.020833 O\n0.856222 0.107133 0.001052 O\n0.633897 0.889716 0.014981 O\n0.133897 0.610284 0.235019 O\n0.356222 0.392867 0.248948 O\n0.637148 0.111275 0.229167 O\n0.109992 0.144133 0.266033 O\n0.855867 0.890008 0.233967 O\n0.888725 0.362852 0.270833 O\n0.607133 0.643778 0.251052 O\n0.389716 0.866103 0.264981 O\n0.110284 0.366103 0.485019 O\n0.892867 0.143778 0.498948 O\n0.611275 0.862852 0.479167 O\n0.644133 0.390008 0.516033 O\n0.390008 0.644133 0.483967 O\n0.862852 0.611275 0.520833 O\n0.143778 0.892867 0.501052 O\n0.366103 0.110284 0.514981 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.736916772012927,
"density_atomic": 0.10596425578371012,
"volume": 528.4800953474811,
"volume_molar": 5.683181291144201,
"formula_full": "Li8 Co4 Ni12 O32",
"formula_reduced": "Li2CoNi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -344.06782228000003,
"energy_per_atom": -6.1440682550000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.03982228,
"band_gap": 0.0186999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9910444,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.321000Z",
"spacegroup": 96
},
{
"id": "mp-1185157",
"created_at": "2022-09-04T14:39:31.896017Z",
"structure_string": "K3 Pm1\n1.0\n-2.901010 2.901010 6.720225\n2.901010 -2.901010 6.720225\n2.901010 2.901010 -6.720225\nK Pm\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Pm\n",
"nsites": 4,
"nelements": 2,
"elements": [
"K",
"Pm"
],
"chemical_system": "K-Pm",
"density": 1.9252923574110834,
"density_atomic": 0.01768144418284693,
"volume": 226.2258647334061,
"volume_molar": 34.05910002443228,
"formula_full": "K3 Pm1",
"formula_reduced": "K3Pm",
"formula_anonymous": "AB3",
"energy": -5.85130788,
"energy_per_atom": -1.46282697,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -5.85130788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1201592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.313000Z",
"spacegroup": 139
},
{
"id": "mp-1096473",
"created_at": "2022-09-04T14:39:09.348734Z",
"structure_string": "Ti1 Mn1 Ir2\n1.0\n-4.548880 5.268091 7.429943\n4.548880 -5.268091 7.429943\n4.548880 5.268091 -7.429943\nTi Mn Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Mn\n0.000000 0.229716 0.229716 Ir\n0.000000 0.770284 0.770284 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"Ir"
],
"chemical_system": "Ir-Mn-Ti",
"density": 1.1360251833599793,
"density_atomic": 0.005616383689827495,
"volume": 712.2020540093938,
"volume_molar": 107.2245254701423,
"formula_full": "Ti1 Mn1 Ir2",
"formula_reduced": "TiMnIr2",
"formula_anonymous": "ABC2",
"energy": -24.38648499,
"energy_per_atom": -6.0966212475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.38648499,
"band_gap": 0.0648999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0000502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.313000Z",
"spacegroup": 71
},
{
"id": "mp-1173595",
"created_at": "2022-09-04T14:39:24.961803Z",
"structure_string": "Sr14 Nb6 O29\n1.0\n6.048816 0.000000 0.000000\n2.910362 5.329031 0.000000\n2.202343 0.325574 24.802810\nSr Nb O\n14 6 29\ndirect\n0.072692 0.426924 0.069581 Sr\n0.432408 0.715871 0.238323 Sr\n0.423709 0.789874 0.100349 Sr\n0.777800 0.087569 0.164675 Sr\n0.756611 0.164125 0.466327 Sr\n0.773473 0.045579 0.307026 Sr\n0.101976 0.410948 0.345635 Sr\n0.746230 0.669303 0.680929 Sr\n0.958016 0.039912 0.842966 Sr\n0.055573 0.009146 0.700525 Sr\n0.366536 0.915015 0.546778 Sr\n0.329303 0.369029 0.777189 Sr\n0.305334 0.346662 0.916273 Sr\n0.648764 0.687578 0.941353 Sr\n0.943255 0.987033 0.001299 Nb\n0.123287 0.549593 0.503456 Nb\n0.103147 0.403327 0.205442 Nb\n0.408122 0.354553 0.621157 Nb\n0.399690 0.714611 0.394193 Nb\n0.656494 0.694877 0.809647 Nb\n0.996944 0.281201 0.977940 O\n0.341412 0.162456 0.144890 O\n0.792762 0.520161 0.157693 O\n0.733900 0.832384 0.034386 O\n0.868458 0.643898 0.263997 O\n0.975971 0.075741 0.074225 O\n0.405247 0.293770 0.251486 O\n0.177645 0.663844 0.166751 O\n0.693034 0.402559 0.375209 O\n0.223963 0.757385 0.330578 O\n0.029790 0.131385 0.236267 O\n0.454010 0.995872 0.383367 O\n0.074531 0.272961 0.488626 O\n0.796325 0.792206 0.521081 O\n0.439287 0.271774 0.541720 O\n0.066552 0.703973 0.424875 O\n0.156245 0.669690 0.582587 O\n0.421231 0.630677 0.473682 O\n0.721745 0.326733 0.634789 O\n0.904854 0.380267 0.764082 O\n0.393115 0.759771 0.758752 O\n0.397799 0.044649 0.639412 O\n0.751006 0.930929 0.762123 O\n0.204190 0.534405 0.683477 O\n0.954153 0.615212 0.855813 O\n0.255938 0.684646 0.989643 O\n0.747179 0.050047 0.938903 O\n0.561953 0.468728 0.855790 O\n0.407864 0.987487 0.857151 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Sr",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sr",
"density": 4.6692312794666675,
"density_atomic": 0.06128815859755191,
"volume": 799.5019122985569,
"volume_molar": 9.825945007655275,
"formula_full": "Sr14 Nb6 O29",
"formula_reduced": "Sr14Nb6O29",
"formula_anonymous": "A6B14C29",
"energy": -385.20798434,
"energy_per_atom": -7.861387435510204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.28498434,
"band_gap": 3.0694,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.312000Z",
"spacegroup": 1
},
{
"id": "mp-1364306",
"created_at": "2022-09-04T14:39:31.826278Z",
"structure_string": "Mg8 Sn16 O32\n1.0\n3.186324 5.491450 0.000000\n-3.186324 5.491450 0.000000\n0.000000 3.798098 23.279010\nMg Sn O\n8 16 32\ndirect\n0.645755 0.645755 0.044183 Mg\n0.125810 0.125810 0.124969 Mg\n0.891411 0.891411 0.294249 Mg\n0.371834 0.371834 0.379293 Mg\n0.625105 0.625105 0.625920 Mg\n0.498421 0.498421 0.501892 Mg\n0.882154 0.882154 0.869770 Mg\n0.751976 0.751976 0.749130 Mg\n0.625055 0.125145 0.124756 Sn\n0.247516 0.247516 0.256962 Sn\n0.125145 0.625055 0.124756 Sn\n0.149563 0.149563 0.531395 Sn\n0.864879 0.372520 0.377169 Sn\n0.602880 0.602880 0.215760 Sn\n0.404081 0.404081 0.782303 Sn\n0.372520 0.864879 0.377169 Sn\n0.124799 0.624671 0.625770 Sn\n0.846069 0.846069 0.471687 Sn\n0.624671 0.124799 0.625770 Sn\n0.878153 0.386721 0.872602 Sn\n0.386721 0.878153 0.872602 Sn\n0.099588 0.099588 0.720299 Sn\n0.002697 0.002697 0.003351 Sn\n0.360006 0.360006 0.962277 Sn\n0.286136 0.812902 0.071461 O\n0.935432 0.935432 0.174009 O\n0.812902 0.286136 0.071461 O\n0.818043 0.818043 0.070491 O\n0.438316 0.438316 0.173353 O\n0.540473 0.049984 0.322936 O\n0.444246 0.950185 0.170426 O\n0.189505 0.189505 0.415052 O\n0.049984 0.540473 0.322936 O\n0.308190 0.308190 0.083683 O\n0.054105 0.054105 0.325365 O\n0.950185 0.444246 0.170426 O\n0.772880 0.317877 0.569243 O\n0.670527 0.670527 0.430863 O\n0.676095 0.225983 0.434705 O\n0.443701 0.443701 0.667689 O\n0.317877 0.772880 0.569243 O\n0.548898 0.548898 0.335252 O\n0.323909 0.323909 0.572051 O\n0.225983 0.676095 0.434705 O\n0.924865 0.924865 0.678275 O\n0.018053 0.583562 0.816908 O\n0.931804 0.477883 0.681570 O\n0.685479 0.685479 0.926631 O\n0.583562 0.018053 0.816908 O\n0.806285 0.806285 0.582940 O\n0.586610 0.586610 0.817383 O\n0.477883 0.931804 0.681570 O\n0.199093 0.199093 0.918198 O\n0.197805 0.704984 0.915253 O\n0.069327 0.069327 0.829722 O\n0.704984 0.197805 0.915253 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.31147945882403,
"density_atomic": 0.06874111243480971,
"volume": 814.650767444407,
"volume_molar": 8.760609985343294,
"formula_full": "Mg8 Sn16 O32",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -354.09444934,
"energy_per_atom": -6.323115166785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.11044934,
"band_gap": 1.2085,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000204,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.310000Z",
"spacegroup": 8
},
{
"id": "mp-757897",
"created_at": "2022-09-04T14:39:42.439922Z",
"structure_string": "Li8 Fe12 Co4 O32\n1.0\n8.101068 0.000000 0.000000\n0.000000 8.101068 0.000000\n0.000000 0.000000 8.101068\nLi Fe Co O\n8 12 4 32\ndirect\n0.001310 0.001310 0.001310 Li\n0.248690 0.248690 0.248690 Li\n0.251310 0.751310 0.748690 Li\n0.498690 0.998690 0.501310 Li\n0.501310 0.498690 0.998690 Li\n0.748690 0.251310 0.751310 Li\n0.751310 0.748690 0.251310 Li\n0.998690 0.501310 0.498690 Li\n0.124365 0.125635 0.625000 Fe\n0.125000 0.375635 0.874365 Fe\n0.125635 0.625000 0.124365 Fe\n0.374365 0.375000 0.624365 Fe\n0.375000 0.624365 0.374365 Fe\n0.375635 0.874365 0.125000 Fe\n0.624365 0.374365 0.375000 Fe\n0.625000 0.124365 0.125635 Fe\n0.625635 0.875000 0.875635 Fe\n0.874365 0.125000 0.375635 Fe\n0.875000 0.875635 0.625635 Fe\n0.875635 0.625635 0.875000 Fe\n0.125000 0.875000 0.375000 Co\n0.375000 0.125000 0.875000 Co\n0.625000 0.625000 0.625000 Co\n0.875000 0.375000 0.125000 Co\n0.108026 0.108924 0.389383 O\n0.110617 0.891974 0.608924 O\n0.111378 0.611378 0.888622 O\n0.141076 0.141974 0.860617 O\n0.108924 0.389383 0.108026 O\n0.138622 0.361378 0.638622 O\n0.139383 0.641076 0.358026 O\n0.141974 0.860617 0.141076 O\n0.358026 0.139383 0.641076 O\n0.360617 0.358924 0.858026 O\n0.361378 0.638622 0.138622 O\n0.391076 0.610617 0.608026 O\n0.358924 0.858026 0.360617 O\n0.388622 0.388622 0.388622 O\n0.389383 0.108026 0.108924 O\n0.391974 0.891076 0.889383 O\n0.608026 0.391076 0.610617 O\n0.610617 0.608026 0.391076 O\n0.611378 0.888622 0.111378 O\n0.641076 0.358026 0.139383 O\n0.608924 0.110617 0.891974 O\n0.638622 0.138622 0.361378 O\n0.639383 0.858924 0.641974 O\n0.641974 0.639383 0.858924 O\n0.858026 0.360617 0.358924 O\n0.860617 0.141076 0.141974 O\n0.861378 0.861378 0.861378 O\n0.891076 0.889383 0.391974 O\n0.858924 0.641974 0.639383 O\n0.888622 0.111378 0.611378 O\n0.889383 0.391974 0.891076 O\n0.891974 0.608924 0.110617 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.601903427642096,
"density_atomic": 0.10533220946245311,
"volume": 531.6512421583813,
"volume_molar": 5.717283241976104,
"formula_full": "Li8 Fe12 Co4 O32",
"formula_reduced": "Li2Fe3CoO8",
"formula_anonymous": "AB2C3D8",
"energy": -389.20295856,
"energy_per_atom": -6.950052831428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.59495856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9997621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.310000Z",
"spacegroup": 212
},
{
"id": "mp-865081",
"created_at": "2022-09-04T14:39:10.932541Z",
"structure_string": "Na1 Ac1 Te2\n1.0\n0.000000 4.018235 4.018235\n4.018235 0.000000 4.018235\n4.018235 4.018235 0.000000\nNa Ac Te\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ac\n0.250000 0.250000 0.250000 Te\n0.750000 0.750000 0.750000 Te\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Ac",
"Te"
],
"chemical_system": "Ac-Na-Te",
"density": 6.464986945552678,
"density_atomic": 0.03082648444494257,
"volume": 129.75855249223025,
"volume_molar": 19.535606698051485,
"formula_full": "Na1 Ac1 Te2",
"formula_reduced": "NaAcTe2",
"formula_anonymous": "ABC2",
"energy": -17.607171580000003,
"energy_per_atom": -4.401792895000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.76317158,
"band_gap": 0.6033999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.309000Z",
"spacegroup": 225
},
{
"id": "mp-1200325",
"created_at": "2022-09-04T14:39:45.986188Z",
"structure_string": "Zn8 N8 O40\n1.0\n3.272172 0.000000 0.000000\n0.000000 14.574890 0.000000\n0.000000 7.075159 16.019687\nZn N O\n8 8 40\ndirect\n0.219733 0.738345 0.083080 Zn\n0.719733 0.761655 0.916920 Zn\n0.780267 0.261655 0.916920 Zn\n0.280267 0.238345 0.083080 Zn\n0.095368 0.319848 0.416544 Zn\n0.595368 0.180152 0.583456 Zn\n0.904632 0.680152 0.583456 Zn\n0.404632 0.819848 0.416544 Zn\n0.346709 0.409882 0.144815 N\n0.846709 0.090118 0.855185 N\n0.653291 0.590118 0.855185 N\n0.153291 0.909882 0.144815 N\n0.038500 0.548995 0.361973 N\n0.538500 0.951005 0.638027 N\n0.961500 0.451005 0.638027 N\n0.461500 0.048995 0.361973 N\n0.707247 0.664950 0.138772 O\n0.207247 0.835050 0.861228 O\n0.292753 0.335050 0.861228 O\n0.792753 0.164950 0.138772 O\n0.336513 0.314310 0.170130 O\n0.836513 0.185690 0.829870 O\n0.663487 0.685690 0.829870 O\n0.163487 0.814310 0.170130 O\n0.213468 0.465276 0.074840 O\n0.713468 0.034724 0.925160 O\n0.786532 0.534724 0.925160 O\n0.286532 0.965276 0.074840 O\n0.494479 0.445245 0.193238 O\n0.994479 0.054755 0.806762 O\n0.505521 0.554755 0.806762 O\n0.005521 0.945245 0.193238 O\n0.734407 0.810842 0.016629 O\n0.234407 0.689158 0.983371 O\n0.265593 0.189158 0.983371 O\n0.765593 0.310842 0.016629 O\n0.586736 0.300528 0.360328 O\n0.086736 0.199472 0.639672 O\n0.413264 0.699472 0.639672 O\n0.913264 0.800528 0.360328 O\n0.001262 0.481110 0.333783 O\n0.501262 0.018890 0.666217 O\n0.998738 0.518890 0.666217 O\n0.498738 0.981110 0.333783 O\n0.220877 0.531934 0.428492 O\n0.720877 0.968066 0.571508 O\n0.779123 0.468066 0.571508 O\n0.279123 0.031934 0.428492 O\n0.884188 0.633396 0.319802 O\n0.384188 0.866604 0.680198 O\n0.115812 0.366604 0.680198 O\n0.615812 0.133396 0.319802 O\n0.602941 0.326622 0.482434 O\n0.102941 0.173378 0.517566 O\n0.397059 0.673378 0.517566 O\n0.897059 0.826622 0.482434 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Zn",
"N",
"O"
],
"chemical_system": "N-O-Zn",
"density": 2.7718298401061436,
"density_atomic": 0.07329807867227145,
"volume": 764.0036548623028,
"volume_molar": 8.215959912027225,
"formula_full": "Zn8 N8 O40",
"formula_reduced": "ZnNO5",
"formula_anonymous": "ABC5",
"energy": -306.41380975000004,
"energy_per_atom": -5.471675174107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.93380975,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9707688,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.309000Z",
"spacegroup": 14
},
{
"id": "mp-1222512",
"created_at": "2022-09-04T14:39:47.439641Z",
"structure_string": "Li4 Zr3 O8\n1.0\n3.073317 -4.519208 0.000000\n3.073317 4.519208 0.000000\n0.000000 0.000000 6.216060\nLi Zr O\n4 3 8\ndirect\n0.500000 0.000000 0.755434 Li\n0.000000 0.500000 0.244566 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.722706 Zr\n0.500000 0.000000 0.277294 Zr\n0.736318 0.780895 0.232251 O\n0.219105 0.263682 0.767749 O\n0.767319 0.232681 0.500000 O\n0.241009 0.758991 0.000000 O\n0.758991 0.241009 0.000000 O\n0.232681 0.767319 0.500000 O\n0.780895 0.736318 0.767749 O\n0.263682 0.219105 0.232251 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Zr",
"O"
],
"chemical_system": "Li-O-Zr",
"density": 4.129788492553236,
"density_atomic": 0.08687131123604337,
"volume": 172.66920214019308,
"volume_molar": 6.932254934700906,
"formula_full": "Li4 Zr3 O8",
"formula_reduced": "Li4Zr3O8",
"formula_anonymous": "A3B4C8",
"energy": -119.77768173,
"energy_per_atom": -7.985178782,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.28168173,
"band_gap": 3.1482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.99e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.308000Z",
"spacegroup": 21
},
{
"id": "mp-1038715",
"created_at": "2022-09-04T14:39:18.641840Z",
"structure_string": "Ce1 Mg1\n1.0\n1.557469 -2.697616 0.000000\n1.557469 2.697616 0.000000\n0.000000 0.000000 5.983921\nCe Mg\n1 1\ndirect\n0.000000 0.000000 0.500000 Ce\n0.666667 0.333333 0.000000 Mg\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.429889550817404,
"density_atomic": 0.0397754048419312,
"volume": 50.282329191822626,
"volume_molar": 15.140363206690646,
"formula_full": "Ce1 Mg1",
"formula_reduced": "CeMg",
"formula_anonymous": "AB",
"energy": -7.4997282,
"energy_per_atom": -3.7498641,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.4997282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0127489,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.308000Z",
"spacegroup": 187
},
{
"id": "mp-1192934",
"created_at": "2022-09-04T14:39:32.068004Z",
"structure_string": "Tb6 Cu23\n1.0\n-6.072361 -6.072361 0.000000\n-6.072361 0.000000 -6.072361\n0.000000 -6.072361 -6.072361\nTb Cu\n6 23\ndirect\n0.713036 0.286964 0.286964 Tb\n0.713036 0.286964 0.713036 Tb\n0.713036 0.713036 0.286964 Tb\n0.286964 0.713036 0.713036 Tb\n0.286964 0.713036 0.286964 Tb\n0.286964 0.286964 0.713036 Tb\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.635338 0.121554 0.121554 Cu\n0.121554 0.635338 0.121554 Cu\n0.121554 0.121554 0.635338 Cu\n0.121554 0.121554 0.121554 Cu\n0.364662 0.878446 0.878446 Cu\n0.878446 0.364662 0.878446 Cu\n0.878446 0.878446 0.364662 Cu\n0.878446 0.878446 0.878446 Cu\n0.020704 0.326432 0.326432 Cu\n0.326432 0.020704 0.326432 Cu\n0.326432 0.326432 0.020704 Cu\n0.326432 0.326432 0.326432 Cu\n0.979296 0.673568 0.673568 Cu\n0.673568 0.979296 0.673568 Cu\n0.673568 0.673568 0.979296 Cu\n0.673568 0.673568 0.673568 Cu\n",
"nsites": 29,
"nelements": 2,
"elements": [
"Tb",
"Cu"
],
"chemical_system": "Cu-Tb",
"density": 8.955364950039591,
"density_atomic": 0.06475827254597767,
"volume": 447.81923389649273,
"volume_molar": 9.299415384689802,
"formula_full": "Tb6 Cu23",
"formula_reduced": "Tb6Cu23",
"formula_anonymous": "A6B23",
"energy": -127.52606441,
"energy_per_atom": -4.3974504968965515,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.52606441,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017115,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.307000Z",
"spacegroup": 225
}
]
}