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=-total_magnetization&page=10249",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=10247",
"results": [
{
"id": "mp-1224239",
"created_at": "2022-09-04T14:46:20.706637Z",
"structure_string": "K4 S2 O8\n1.0\n4.982277 3.015186 0.000000\n-4.982277 3.015186 0.000000\n0.000000 0.026332 8.029685\nK S O\n4 2 8\ndirect\n0.308045 0.691955 0.250000 K\n0.691955 0.308045 0.750000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.000000 0.000000 K\n0.649283 0.350717 0.250000 S\n0.350717 0.649283 0.750000 S\n0.722592 0.251451 0.099017 O\n0.277408 0.748549 0.900983 O\n0.251451 0.722592 0.599017 O\n0.748549 0.277408 0.400983 O\n0.359025 0.237271 0.259000 O\n0.640975 0.762729 0.741000 O\n0.237271 0.359025 0.759000 O\n0.762729 0.640975 0.241000 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"S",
"O"
],
"chemical_system": "K-O-S",
"density": 2.398856822582835,
"density_atomic": 0.05803066591359738,
"volume": 241.25175507799244,
"volume_molar": 10.37751448340511,
"formula_full": "K4 S2 O8",
"formula_reduced": "K2SO4",
"formula_anonymous": "AB2C4",
"energy": -84.0234031,
"energy_per_atom": -6.00167165,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.5274031,
"band_gap": 5.0531,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.820000Z",
"spacegroup": 15
},
{
"id": "mp-989614",
"created_at": "2022-09-04T14:46:39.807070Z",
"structure_string": "La4 Re4 N12\n1.0\n5.374654 0.000000 0.000000\n0.000000 7.063151 0.000000\n0.000000 5.777412 9.686781\nLa Re N\n4 4 12\ndirect\n0.708405 0.778531 0.833290 La\n0.291595 0.221469 0.166710 La\n0.791595 0.778531 0.333290 La\n0.208405 0.221469 0.666710 La\n0.720219 0.095239 0.991905 Re\n0.779781 0.095239 0.491905 Re\n0.220219 0.904761 0.508095 Re\n0.279781 0.904761 0.008095 Re\n0.306233 0.637318 0.034697 N\n0.520486 0.032233 0.381776 N\n0.806233 0.362682 0.465303 N\n0.502004 0.087989 0.848550 N\n0.193767 0.637318 0.534697 N\n0.497996 0.912011 0.151450 N\n0.002004 0.912011 0.651450 N\n0.479514 0.967767 0.618224 N\n0.997996 0.087989 0.348550 N\n0.693767 0.362682 0.965303 N\n0.979514 0.032233 0.881776 N\n0.020486 0.967767 0.118224 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Re",
"N"
],
"chemical_system": "La-N-Re",
"density": 6.6313739634854985,
"density_atomic": 0.054387802550601105,
"volume": 367.72951033262433,
"volume_molar": 11.07259436414469,
"formula_full": "La4 Re4 N12",
"formula_reduced": "LaReN3",
"formula_anonymous": "ABC3",
"energy": -187.89848386,
"energy_per_atom": -9.394924193,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -183.56648386,
"band_gap": 1.3972999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001598,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.073000Z",
"spacegroup": 14
},
{
"id": "mp-8408",
"created_at": "2022-09-04T14:42:59.817069Z",
"structure_string": "Er2 B8 Rh8\n1.0\n5.336304 0.000000 0.000000\n0.000000 5.336304 0.000000\n0.000000 0.000000 7.445280\nEr B Rh\n2 8 8\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.168591 0.500000 0.148840 B\n0.831409 0.500000 0.148840 B\n0.000000 0.668591 0.648840 B\n0.331409 0.000000 0.351160 B\n0.668591 0.000000 0.351160 B\n0.500000 0.831409 0.851160 B\n0.500000 0.168591 0.851160 B\n0.000000 0.331409 0.648840 B\n0.748583 0.500000 0.854391 Rh\n0.251417 0.500000 0.854391 Rh\n0.000000 0.751417 0.354391 Rh\n0.248583 0.000000 0.645609 Rh\n0.751417 0.000000 0.645609 Rh\n0.500000 0.748583 0.145609 Rh\n0.500000 0.251417 0.145609 Rh\n0.000000 0.248583 0.354391 Rh\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Er",
"B",
"Rh"
],
"chemical_system": "B-Er-Rh",
"density": 9.745285939793032,
"density_atomic": 0.08490051890945918,
"volume": 212.01283845150365,
"volume_molar": 7.093173089344974,
"formula_full": "Er2 B8 Rh8",
"formula_reduced": "Er(BRh)4",
"formula_anonymous": "AB4C4",
"energy": -131.92031901,
"energy_per_atom": -7.328906611666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.92031901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:04.192000Z",
"spacegroup": 137
},
{
"id": "mp-1208669",
"created_at": "2022-09-04T14:41:11.133502Z",
"structure_string": "Ta12 Te16 Cl4 O60\n1.0\n3.913363 9.660596 0.000000\n-3.913363 9.660596 0.000000\n0.000000 9.639394 19.276663\nTa Te Cl O\n12 16 4 60\ndirect\n0.751736 0.003403 0.490350 Ta\n0.248264 0.996597 0.509650 Ta\n0.996597 0.248264 0.009650 Ta\n0.003403 0.751736 0.990350 Ta\n0.491372 0.750925 0.006084 Ta\n0.508628 0.249075 0.993916 Ta\n0.249075 0.508628 0.493916 Ta\n0.750925 0.491372 0.506084 Ta\n0.140146 0.365835 0.252825 Ta\n0.859854 0.634165 0.747175 Ta\n0.634165 0.859854 0.247175 Ta\n0.365835 0.140146 0.752825 Ta\n0.734458 0.606709 0.124726 Te\n0.265542 0.393291 0.875274 Te\n0.393291 0.265542 0.375274 Te\n0.606709 0.734458 0.624726 Te\n0.126607 0.008530 0.363482 Te\n0.873393 0.991470 0.636518 Te\n0.991470 0.873393 0.136518 Te\n0.008530 0.126607 0.863482 Te\n0.230551 0.122878 0.143806 Te\n0.769449 0.877122 0.856194 Te\n0.877122 0.769449 0.356194 Te\n0.122878 0.230551 0.643806 Te\n0.510131 0.395230 0.129202 Te\n0.489869 0.604770 0.870798 Te\n0.604770 0.489869 0.370798 Te\n0.395230 0.510131 0.629202 Te\n0.459595 0.540405 0.250000 Cl\n0.540405 0.459595 0.750000 Cl\n0.962133 0.037867 0.250000 Cl\n0.037867 0.962133 0.750000 Cl\n0.075909 0.343727 0.182311 O\n0.924091 0.656273 0.817689 O\n0.656273 0.924091 0.317689 O\n0.343727 0.075909 0.682311 O\n0.992540 0.256036 0.503960 O\n0.007460 0.743964 0.496040 O\n0.743964 0.007460 0.996040 O\n0.256036 0.992540 0.003960 O\n0.760820 0.036789 0.570595 O\n0.239180 0.963211 0.429405 O\n0.963211 0.239180 0.929405 O\n0.036789 0.760820 0.070595 O\n0.379420 0.083393 0.247264 O\n0.620580 0.916607 0.752736 O\n0.916607 0.620580 0.252736 O\n0.083393 0.379420 0.747264 O\n0.760961 0.949851 0.407399 O\n0.239039 0.050149 0.592601 O\n0.050149 0.239039 0.092601 O\n0.949851 0.760961 0.907399 O\n0.523694 0.803279 0.078535 O\n0.476306 0.196721 0.921465 O\n0.196721 0.476306 0.421465 O\n0.803279 0.523694 0.578535 O\n0.631984 0.901870 0.551272 O\n0.368016 0.098130 0.448728 O\n0.098130 0.368016 0.948728 O\n0.901870 0.631984 0.051272 O\n0.740021 0.475740 0.034932 O\n0.259979 0.524260 0.965068 O\n0.524260 0.259979 0.465068 O\n0.475740 0.740021 0.534932 O\n0.016760 0.266705 0.326949 O\n0.983240 0.733295 0.673051 O\n0.733295 0.983240 0.173051 O\n0.266705 0.016760 0.826949 O\n0.521648 0.335072 0.054047 O\n0.478352 0.664928 0.945953 O\n0.664928 0.478352 0.445953 O\n0.335072 0.521648 0.554047 O\n0.221060 0.348281 0.326095 O\n0.778940 0.651719 0.673905 O\n0.651719 0.778940 0.173905 O\n0.348281 0.221060 0.826095 O\n0.366995 0.656763 0.089478 O\n0.633005 0.343237 0.910522 O\n0.343237 0.633005 0.410522 O\n0.656763 0.366995 0.589478 O\n0.288720 0.431705 0.181297 O\n0.711280 0.568295 0.818703 O\n0.568295 0.711280 0.318703 O\n0.431705 0.288720 0.681297 O\n0.364255 0.190790 0.069980 O\n0.635745 0.809210 0.930020 O\n0.809210 0.635745 0.430020 O\n0.190790 0.364255 0.569980 O\n0.898212 0.085811 0.424219 O\n0.101788 0.914189 0.575781 O\n0.914189 0.101788 0.075781 O\n0.085811 0.898212 0.924219 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Ta",
"Te",
"Cl",
"O"
],
"chemical_system": "Cl-O-Ta-Te",
"density": 6.055026916926777,
"density_atomic": 0.0631207167302491,
"volume": 1457.524641128024,
"volume_molar": 9.540672337001572,
"formula_full": "Ta12 Te16 Cl4 O60",
"formula_reduced": "Ta3Te4ClO15",
"formula_anonymous": "AB3C4D15",
"energy": -711.76133595,
"energy_per_atom": -7.736536260326087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -668.08533595,
"band_gap": 2.5158000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.649000Z",
"spacegroup": 15
},
{
"id": "mp-22488",
"created_at": "2022-09-04T14:42:06.865880Z",
"structure_string": "Co4 C2\n1.0\n2.874761 0.000000 0.000000\n0.000000 4.362886 0.000000\n0.000000 0.000000 4.378502\nCo C\n4 2\ndirect\n0.000000 0.740929 0.651360 Co\n0.000000 0.259071 0.348640 Co\n0.500000 0.240929 0.848640 Co\n0.500000 0.759071 0.151360 Co\n0.000000 0.000000 0.000000 C\n0.500000 0.500000 0.500000 C\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Co",
"C"
],
"chemical_system": "C-Co",
"density": 7.8543541648906645,
"density_atomic": 0.10925720550762966,
"volume": 54.91628650140615,
"volume_molar": 5.5118934554659305,
"formula_full": "Co4 C2",
"formula_reduced": "Co2C",
"formula_anonymous": "AB2",
"energy": -46.23605155,
"energy_per_atom": -7.7060085916666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.23605155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:39.710000Z",
"spacegroup": 58
},
{
"id": "mp-697676",
"created_at": "2022-09-04T14:47:17.475266Z",
"structure_string": "H4 Pb8 S2 O16\n1.0\n-6.480211 0.000000 0.000000\n-0.244914 -7.593392 0.000000\n2.007921 2.563144 10.028695\nH Pb S O\n4 8 2 16\ndirect\n0.461964 0.834405 0.700343 H\n0.538036 0.165595 0.299657 H\n0.151240 0.743302 0.677375 H\n0.848760 0.256698 0.322625 H\n0.227300 0.617918 0.974647 Pb\n0.772700 0.382082 0.025353 Pb\n0.241117 0.118041 0.994689 Pb\n0.758883 0.881959 0.005311 Pb\n0.783096 0.519108 0.679580 Pb\n0.216904 0.480892 0.320420 Pb\n0.820687 0.995481 0.680529 Pb\n0.179313 0.004519 0.319471 Pb\n0.298020 0.237495 0.674339 S\n0.701980 0.762505 0.325661 S\n0.400515 0.205068 0.259549 O\n0.599485 0.794932 0.740451 O\n0.137647 0.412909 0.093263 O\n0.862353 0.587091 0.906737 O\n0.047748 0.759610 0.735894 O\n0.952252 0.240390 0.264106 O\n0.884590 0.102011 0.912397 O\n0.115410 0.897989 0.087603 O\n0.135404 0.301035 0.761638 O\n0.864596 0.698965 0.238362 O\n0.512445 0.294663 0.756865 O\n0.487555 0.705337 0.243135 O\n0.256648 0.321226 0.559271 O\n0.743352 0.678774 0.440729 O\n0.283994 0.034489 0.628213 O\n0.716006 0.965511 0.371787 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"H",
"Pb",
"S",
"O"
],
"chemical_system": "H-O-Pb-S",
"density": 6.668513686130408,
"density_atomic": 0.060792760420266344,
"volume": 493.4798122771041,
"volume_molar": 9.906016305836989,
"formula_full": "H4 Pb8 S2 O16",
"formula_reduced": "H2Pb4SO8",
"formula_anonymous": "AB2C4D8",
"energy": -179.52353373999998,
"energy_per_atom": -5.9841177913333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.53153374,
"band_gap": 2.8007,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.290000Z",
"spacegroup": 2
},
{
"id": "mp-1102195",
"created_at": "2022-09-04T14:46:59.260319Z",
"structure_string": "Ti4 Si4 Pt4\n1.0\n3.823072 0.000000 0.000000\n0.000000 6.371220 0.000000\n0.000000 0.000000 7.397893\nTi Si Pt\n4 4 4\ndirect\n0.250000 0.026899 0.325453 Ti\n0.250000 0.526899 0.174547 Ti\n0.750000 0.973101 0.674547 Ti\n0.750000 0.473101 0.825453 Ti\n0.250000 0.257513 0.624311 Si\n0.250000 0.757513 0.875689 Si\n0.750000 0.742487 0.375689 Si\n0.750000 0.242487 0.124311 Si\n0.250000 0.148824 0.935383 Pt\n0.250000 0.648824 0.564617 Pt\n0.750000 0.851176 0.064617 Pt\n0.750000 0.351176 0.435383 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ti",
"Si",
"Pt"
],
"chemical_system": "Pt-Si-Ti",
"density": 9.99065000375741,
"density_atomic": 0.06659446306380885,
"volume": 180.195161097732,
"volume_molar": 9.043005203345153,
"formula_full": "Ti4 Si4 Pt4",
"formula_reduced": "TiSiPt",
"formula_anonymous": "ABC",
"energy": -89.37073633,
"energy_per_atom": -7.447561360833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.65473633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001597,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.240000Z",
"spacegroup": 62
},
{
"id": "mp-1188477",
"created_at": "2022-09-04T14:41:47.806182Z",
"structure_string": "Li4 H8 N4\n1.0\n3.760454 0.000000 0.000000\n0.000000 3.760454 0.000000\n0.000000 0.000000 8.238945\nLi H N\n4 8 4\ndirect\n0.000000 0.000000 0.750000 Li\n0.000000 0.000000 0.250000 Li\n0.500000 0.500000 0.750000 Li\n0.500000 0.500000 0.250000 Li\n0.352857 0.852857 0.457493 H\n0.352857 0.147143 0.957493 H\n0.647143 0.852857 0.957493 H\n0.647143 0.147143 0.457493 H\n0.147143 0.647143 0.042507 H\n0.147143 0.352857 0.542507 H\n0.852857 0.647143 0.542507 H\n0.852857 0.352857 0.042507 H\n0.000000 0.500000 0.125492 N\n0.000000 0.500000 0.625492 N\n0.500000 0.000000 0.374508 N\n0.500000 0.000000 0.874508 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"H",
"N"
],
"chemical_system": "H-Li-N",
"density": 1.3091714301028439,
"density_atomic": 0.13733075824892066,
"volume": 116.507038947524,
"volume_molar": 4.385136175454948,
"formula_full": "Li4 H8 N4",
"formula_reduced": "LiH2N",
"formula_anonymous": "ABC2",
"energy": -76.94372153,
"energy_per_atom": -4.808982595625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.49972153,
"band_gap": 3.4348,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.954000Z",
"spacegroup": 138
},
{
"id": "mp-769333",
"created_at": "2022-09-04T14:43:18.064684Z",
"structure_string": "Ca8 Ta4 O18\n1.0\n5.760926 0.000000 0.000000\n-2.877224 -4.992719 0.000000\n-0.051877 0.001370 -14.873206\nCa Ta O\n8 4 18\ndirect\n0.000742 0.997997 0.255225 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.334420 0.666589 0.343792 Ca\n0.339936 0.667278 0.094956 Ca\n0.660064 0.332722 0.905044 Ca\n0.665580 0.333411 0.656208 Ca\n0.999258 0.002003 0.744775 Ca\n0.328480 0.665007 0.849173 Ta\n0.332994 0.667262 0.649255 Ta\n0.667006 0.332738 0.350745 Ta\n0.671520 0.334993 0.150827 Ta\n0.039057 0.619410 0.752183 O\n0.293884 0.948415 0.598844 O\n0.282612 0.932254 0.910230 O\n0.051093 0.344231 0.600315 O\n0.060329 0.354158 0.910960 O\n0.575113 0.956897 0.753073 O\n0.381544 0.423349 0.753988 O\n0.366000 0.291108 0.084639 O\n0.347182 0.294290 0.400673 O\n0.652818 0.705710 0.599327 O\n0.634000 0.708892 0.915361 O\n0.618456 0.576651 0.246012 O\n0.424887 0.043103 0.246927 O\n0.939671 0.645842 0.089040 O\n0.948907 0.655769 0.399685 O\n0.717388 0.067746 0.089770 O\n0.706116 0.051585 0.401156 O\n0.960943 0.380590 0.247817 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ca",
"Ta",
"O"
],
"chemical_system": "Ca-O-Ta",
"density": 5.171913424107689,
"density_atomic": 0.07012731983403692,
"volume": 427.79333462333796,
"volume_molar": 8.587438924305076,
"formula_full": "Ca8 Ta4 O18",
"formula_reduced": "Ca4Ta2O9",
"formula_anonymous": "A2B4C9",
"energy": -256.04661815,
"energy_per_atom": -8.534887271666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.68061815,
"band_gap": 4.1648,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.551000Z",
"spacegroup": 2
},
{
"id": "mp-982048",
"created_at": "2022-09-04T14:45:42.518458Z",
"structure_string": "Ge2 O3\n1.0\n3.774147 0.000000 0.000000\n0.000000 3.774147 0.000000\n0.000000 0.000000 3.774147\nGe O\n2 3\ndirect\n0.000000 0.000000 0.000000 Ge\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Ge",
"O"
],
"chemical_system": "Ge-O",
"density": 5.970016550312758,
"density_atomic": 0.09300655743363039,
"volume": 53.759650265176276,
"volume_molar": 6.474963622105258,
"formula_full": "Ge2 O3",
"formula_reduced": "Ge2O3",
"formula_anonymous": "A2B3",
"energy": -31.52442358,
"energy_per_atom": -6.304884716,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.46342358,
"band_gap": 0.6820000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001597,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.709000Z",
"spacegroup": 221
},
{
"id": "mp-4852",
"created_at": "2022-09-04T14:39:22.978018Z",
"structure_string": "Ni1 Rh2 Se4\n1.0\n1.864282 6.153833 0.000000\n-1.864282 6.153833 0.000000\n0.000000 3.131103 5.579500\nNi Rh Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.263976 0.263976 0.717139 Rh\n0.736024 0.736024 0.282861 Rh\n0.368347 0.368347 0.978218 Se\n0.631653 0.631653 0.021782 Se\n0.115728 0.115728 0.551576 Se\n0.884272 0.884272 0.448424 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Ni",
"Rh",
"Se"
],
"chemical_system": "Ni-Rh-Se",
"density": 7.52752671006213,
"density_atomic": 0.054678356174064406,
"volume": 128.02140535673806,
"volume_molar": 11.013756047875635,
"formula_full": "Ni1 Rh2 Se4",
"formula_reduced": "Ni(RhSe2)2",
"formula_anonymous": "AB2C4",
"energy": -38.7365881,
"energy_per_atom": -5.5337983,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.8485881,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001596,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.497000Z",
"spacegroup": 12
},
{
"id": "mp-1227128",
"created_at": "2022-09-04T14:46:52.762582Z",
"structure_string": "Ca1 Mg2 Al6 O12\n1.0\n0.000000 0.000000 -2.830897\n-4.416587 -7.649795 0.000000\n-4.416601 7.649803 0.000000\nCa Mg Al O\n1 2 6 12\ndirect\n0.750000 0.999999 0.999999 Ca\n0.750000 0.333337 0.666670 Mg\n0.250000 0.666662 0.333329 Mg\n0.750000 0.643412 0.656039 Al\n0.750000 0.343960 0.987373 Al\n0.750000 0.012626 0.356586 Al\n0.250000 0.354409 0.345280 Al\n0.250000 0.654721 0.009127 Al\n0.250000 0.990872 0.645594 Al\n0.750000 0.108846 0.799322 O\n0.750000 0.200673 0.309523 O\n0.750000 0.690476 0.891153 O\n0.250000 0.898431 0.189941 O\n0.250000 0.810065 0.708495 O\n0.250000 0.291510 0.101570 O\n0.750000 0.533240 0.401563 O\n0.750000 0.598437 0.131675 O\n0.750000 0.868324 0.466760 O\n0.250000 0.468753 0.598359 O\n0.250000 0.401642 0.870394 O\n0.250000 0.129606 0.531248 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Ca-Mg-O",
"density": 3.8418422996808257,
"density_atomic": 0.10978113805984667,
"volume": 191.28969120862956,
"volume_molar": 5.4855878399776286,
"formula_full": "Ca1 Mg2 Al6 O12",
"formula_reduced": "CaMg2Al6O12",
"formula_anonymous": "AB2C6D12",
"energy": -156.77019226,
"energy_per_atom": -7.46524725047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.52619226,
"band_gap": 3.2783,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001596,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.309000Z",
"spacegroup": 174
}
]
}