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=is_magnetic&page=12185",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_magnetic&page=12183",
"results": [
{
"id": "mp-769515",
"created_at": "2022-09-04T14:40:31.829711Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-8.936439 5.218552 0.070615\n-0.080340 -5.224774 6.528896\n-0.010871 5.248528 6.546781\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.918501 0.706366 0.549733 Na\n0.919006 0.209628 0.055852 Na\n0.731848 0.747741 0.270274 Na\n0.731468 0.478068 0.001950 Na\n0.263024 0.749981 0.239754 Na\n0.264251 0.251854 0.735244 Na\n0.072607 0.281102 0.449358 Na\n0.086882 0.792835 0.939024 Na\n0.656841 0.300068 0.449775 Fe\n0.653538 0.821165 0.928569 Fe\n0.345458 0.196967 0.067058 Fe\n0.345958 0.697283 0.567214 Fe\n0.576101 0.556563 0.691390 P\n0.575630 0.058153 0.192687 P\n0.426092 0.444848 0.309314 P\n0.422268 0.942713 0.811239 P\n0.936888 0.486631 0.266674 C\n0.935262 0.974942 0.778364 C\n0.065291 0.016779 0.221285 C\n0.065090 0.521404 0.726083 C\n0.924777 0.928504 0.301220 O\n0.924745 0.444361 0.817369 O\n0.874300 0.338241 0.406286 O\n0.870859 0.826152 0.919996 O\n0.844104 0.534076 0.211318 O\n0.843488 0.022353 0.722250 O\n0.676881 0.979226 0.083875 O\n0.670403 0.662076 0.775286 O\n0.681820 0.494339 0.565952 O\n0.674564 0.180400 0.260127 O\n0.570971 0.596318 0.153756 O\n0.567129 0.089640 0.659425 O\n0.530164 0.177385 0.069684 O\n0.530298 0.679386 0.572320 O\n0.463366 0.823337 0.941058 O\n0.473433 0.330421 0.433889 O\n0.432147 0.905169 0.343842 O\n0.433228 0.398905 0.837737 O\n0.324565 0.825654 0.739268 O\n0.324904 0.521830 0.420039 O\n0.327988 0.328573 0.237096 O\n0.320748 0.019219 0.921935 O\n0.158126 0.969969 0.275737 O\n0.158280 0.468208 0.773722 O\n0.127677 0.164254 0.080277 O\n0.127462 0.663717 0.579675 O\n0.076678 0.576533 0.191112 O\n0.074887 0.064196 0.702441 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.7769827899107113,
"density_atomic": 0.07814518054920144,
"volume": 614.2413346883042,
"volume_molar": 7.70634953771508,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.20372935,
"energy_per_atom": -7.275077694791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.94372935,
"band_gap": 2.418,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0052416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.590000Z",
"spacegroup": 1
},
{
"id": "mp-780624",
"created_at": "2022-09-04T14:40:27.509779Z",
"structure_string": "V6 O5 F19\n1.0\n-5.293050 0.000000 0.000000\n0.077377 5.492092 0.000000\n-0.027432 -2.660478 -14.522205\nV O F\n6 5 19\ndirect\n0.031803 0.958878 0.996501 V\n0.522938 0.876074 0.669305 V\n0.975492 0.723814 0.336257 V\n0.540521 0.470009 0.003517 V\n0.007113 0.348541 0.666074 V\n0.518823 0.219592 0.335585 V\n0.789746 0.965923 0.357734 O\n0.711138 0.463529 0.356294 O\n0.778127 0.302449 0.020323 O\n0.206223 0.716623 0.979402 O\n0.703215 0.126668 0.689112 O\n0.720284 0.790781 0.026937 F\n0.275775 0.859841 0.309251 F\n0.902533 0.957581 0.885322 F\n0.576463 0.768479 0.550692 F\n0.918163 0.603422 0.218417 F\n0.401423 0.864139 0.780277 F\n0.082737 0.690801 0.447057 F\n0.406303 0.546430 0.115049 F\n0.796185 0.647099 0.692258 F\n0.296367 0.523068 0.643019 F\n0.226412 0.356424 0.308241 F\n0.563506 0.477037 0.883992 F\n0.906254 0.287296 0.550068 F\n0.580085 0.097497 0.218303 F\n0.072935 0.361625 0.784092 F\n0.416446 0.189383 0.447585 F\n0.069465 0.073132 0.115933 F\n0.287615 0.202241 0.972726 F\n0.215912 0.031623 0.640675 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 2.9367692863457053,
"density_atomic": 0.07106322150748956,
"volume": 422.1593021481332,
"volume_molar": 8.474342468931427,
"formula_full": "V6 O5 F19",
"formula_reduced": "V6O5F19",
"formula_anonymous": "A5B6C19",
"energy": -197.53745246,
"energy_per_atom": -6.5845817486666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.12445246,
"band_gap": 1.7271,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0005878,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.706000Z",
"spacegroup": 1
},
{
"id": "mp-766413",
"created_at": "2022-09-04T14:40:27.557947Z",
"structure_string": "K8 Li12 Cr4 O16\n1.0\n8.975624 0.000000 0.000000\n0.000000 5.584788 0.000000\n0.000000 3.743766 10.409273\nK Li Cr O\n8 12 4 16\ndirect\n0.226675 0.716381 0.892215 K\n0.493117 0.705321 0.637709 K\n0.273325 0.716381 0.392215 K\n0.993117 0.294679 0.862291 K\n0.006883 0.705321 0.137709 K\n0.726675 0.283619 0.607785 K\n0.506883 0.294679 0.362291 K\n0.773325 0.283619 0.107785 K\n0.963234 0.896881 0.705630 Li\n0.733725 0.616802 0.800648 Li\n0.536766 0.896881 0.205630 Li\n0.502540 0.377984 0.927674 Li\n0.002540 0.622016 0.572326 Li\n0.233725 0.383198 0.699352 Li\n0.766275 0.616802 0.300648 Li\n0.997460 0.377984 0.427674 Li\n0.497460 0.622016 0.072326 Li\n0.463234 0.103119 0.794370 Li\n0.266275 0.383198 0.199352 Li\n0.036766 0.103119 0.294370 Li\n0.708747 0.905890 0.937032 Cr\n0.791253 0.905890 0.437032 Cr\n0.208747 0.094110 0.562968 Cr\n0.291253 0.094110 0.062968 Cr\n0.890285 0.771403 0.893233 O\n0.543619 0.752598 0.876415 O\n0.802389 0.750862 0.622973 O\n0.161971 0.744681 0.651531 O\n0.609715 0.771403 0.393233 O\n0.956381 0.752598 0.376415 O\n0.661971 0.255319 0.848469 O\n0.302389 0.249138 0.877027 O\n0.697611 0.750862 0.122973 O\n0.338029 0.744681 0.151531 O\n0.043619 0.247402 0.623585 O\n0.390285 0.228597 0.606767 O\n0.838029 0.255319 0.348469 O\n0.197611 0.249138 0.377027 O\n0.456381 0.247402 0.123585 O\n0.109715 0.228597 0.106767 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"K",
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-K-Li-O",
"density": 2.737049626129093,
"density_atomic": 0.07665990020780533,
"volume": 521.7851822343919,
"volume_molar": 7.855659534744397,
"formula_full": "K8 Li12 Cr4 O16",
"formula_reduced": "K2Li3CrO4",
"formula_anonymous": "AB2C3D4",
"energy": -226.36936173000004,
"energy_per_atom": -5.659234043250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.38136173,
"band_gap": 1.0503999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9996448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.170000Z",
"spacegroup": 14
},
{
"id": "mp-1039509",
"created_at": "2022-09-04T14:40:22.869011Z",
"structure_string": "Ce6 Mg6\n1.0\n5.751935 0.000000 0.000000\n0.000000 3.174702 0.000000\n0.000000 0.000000 17.248720\nCe Mg\n6 6\ndirect\n-0.000000 0.500000 0.493023 Ce\n-0.000000 0.500000 0.848358 Ce\n0.500000 0.500000 0.717151 Ce\n-0.000000 -0.000000 0.993023 Ce\n-0.000000 -0.000000 0.348358 Ce\n0.500000 0.000000 0.217150 Ce\n-0.000000 -0.000000 0.665760 Mg\n0.500000 0.000000 0.548512 Mg\n0.500000 -0.000000 0.893863 Mg\n-0.000000 0.500000 0.165760 Mg\n0.500000 0.500000 0.048512 Mg\n0.500000 0.500000 0.393863 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 5.20096373490749,
"density_atomic": 0.0380984615226669,
"volume": 314.97334853956056,
"volume_molar": 15.806782004614787,
"formula_full": "Ce6 Mg6",
"formula_reduced": "CeMg",
"formula_anonymous": "AB",
"energy": -44.39656333,
"energy_per_atom": -3.6997136108333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -44.39656333,
"band_gap": 0.0259,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.1336014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.273000Z",
"spacegroup": 38
},
{
"id": "mp-27510",
"created_at": "2022-09-04T14:40:22.797934Z",
"structure_string": "Mg2 Mn4 O8\n1.0\n-1.420334 4.940862 -2.696655\n5.151773 0.010973 3.564004\n5.140939 -0.003445 -2.696688\nMg Mn O\n2 4 8\ndirect\n0.625000 0.750000 0.625000 Mg\n0.375000 0.250000 0.375000 Mg\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500001 0.000001 0.000000 Mn\n0.777354 0.507691 0.246248 O\n0.246248 0.992308 0.777355 O\n0.246057 0.992308 0.230337 O\n0.222646 0.492308 0.753752 O\n0.769663 0.492308 0.753943 O\n0.753752 0.007691 0.222646 O\n0.230337 0.507691 0.246058 O\n0.753943 0.007691 0.769663 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O",
"density": 4.129164449799412,
"density_atomic": 0.0878322824847178,
"volume": 159.3946963912261,
"volume_molar": 6.856409271895911,
"formula_full": "Mg2 Mn4 O8",
"formula_reduced": "MgMn2O4",
"formula_anonymous": "AB2C4",
"energy": -112.21069352,
"energy_per_atom": -8.015049537142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.04269352,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.998000Z",
"spacegroup": 141
},
{
"id": "mp-1180331",
"created_at": "2022-09-04T14:40:22.811694Z",
"structure_string": "Mn6 V4 Si6\n1.0\n3.533764 -6.120659 0.000000\n3.533764 6.120659 0.000000\n0.000000 0.000000 4.795800\nMn V Si\n6 4 6\ndirect\n0.739033 0.739033 0.250000 Mn\n0.260967 0.000000 0.250000 Mn\n0.000000 0.260967 0.250000 Mn\n0.260967 0.260967 0.750000 Mn\n0.739033 0.000000 0.750000 Mn\n0.000000 0.739033 0.750000 Mn\n0.666667 0.333333 0.500000 V\n0.333333 0.666667 0.500000 V\n0.333333 0.666667 0.000000 V\n0.666667 0.333333 0.000000 V\n0.380656 0.380656 0.250000 Si\n0.619344 0.000000 0.250000 Si\n0.000000 0.619344 0.250000 Si\n0.619344 0.619344 0.750000 Si\n0.380656 0.000000 0.750000 Si\n0.000000 0.380656 0.750000 Si\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mn",
"V",
"Si"
],
"chemical_system": "Mn-Si-V",
"density": 5.618262835575665,
"density_atomic": 0.07712464840936768,
"volume": 207.4563752313536,
"volume_molar": 7.808321832516181,
"formula_full": "Mn6 V4 Si6",
"formula_reduced": "Mn3V2Si3",
"formula_anonymous": "A2B3C3",
"energy": -129.22094231,
"energy_per_atom": -8.076308894375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.64694231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9011701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.020000Z",
"spacegroup": 193
},
{
"id": "mp-1181570",
"created_at": "2022-09-04T14:40:22.819340Z",
"structure_string": "Fe12 O16\n1.0\n2.933176 0.000000 0.000000\n0.000000 9.868186 0.000000\n0.000000 0.005874 9.993334\nFe O\n12 16\ndirect\n0.271928 0.867634 0.737177 Fe\n0.260184 0.630144 0.260877 Fe\n0.739816 0.130144 0.260877 Fe\n0.728072 0.367634 0.737177 Fe\n0.239360 0.123041 0.574633 Fe\n0.760640 0.623041 0.574633 Fe\n0.760903 0.616446 0.923771 Fe\n0.751636 0.882700 0.424883 Fe\n0.750549 0.878517 0.071162 Fe\n0.248364 0.382700 0.424883 Fe\n0.239097 0.116446 0.923771 Fe\n0.249451 0.378517 0.071162 Fe\n0.757236 0.539152 0.377397 O\n0.739503 0.978865 0.890566 O\n0.753540 0.519463 0.118655 O\n0.242764 0.039152 0.377397 O\n0.260497 0.478865 0.890566 O\n0.246460 0.019463 0.118655 O\n0.256941 0.482303 0.612607 O\n0.743059 0.982303 0.612607 O\n0.758831 0.774594 0.245802 O\n0.224753 0.213000 0.753742 O\n0.775247 0.713000 0.753742 O\n0.241169 0.274594 0.245802 O\n0.743815 0.248371 0.003824 O\n0.259009 0.745772 0.504903 O\n0.740991 0.245772 0.504903 O\n0.256185 0.748371 0.003824 O\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Fe",
"O"
],
"chemical_system": "Fe-O",
"density": 5.316617117936567,
"density_atomic": 0.09679929160564363,
"volume": 289.258315175186,
"volume_molar": 6.221265321376479,
"formula_full": "Fe12 O16",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -223.16201874,
"energy_per_atom": -7.970072097857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.09801874,
"band_gap": 0.3250999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9994716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.586000Z",
"spacegroup": 7
},
{
"id": "mp-1197940",
"created_at": "2022-09-04T14:40:27.565183Z",
"structure_string": "Cs12 Pu4 H16 O28\n1.0\n6.960557 0.000000 -0.093363\n0.000000 12.053097 0.000000\n0.069003 0.000000 12.552253\nCs Pu H O\n12 4 16 28\ndirect\n0.794912 0.120473 0.550945 Cs\n0.294912 0.379527 0.050945 Cs\n0.205088 0.879527 0.449055 Cs\n0.705088 0.620473 0.949055 Cs\n0.773672 0.278963 0.254710 Cs\n0.273672 0.221037 0.754710 Cs\n0.226328 0.721037 0.745290 Cs\n0.726328 0.778963 0.245290 Cs\n0.823203 0.962865 0.865271 Cs\n0.323203 0.537135 0.365271 Cs\n0.176797 0.037135 0.134729 Cs\n0.676797 0.462865 0.634729 Cs\n0.789231 0.293730 0.906886 Pu\n0.289231 0.206270 0.406886 Pu\n0.210769 0.706270 0.093114 Pu\n0.710769 0.793730 0.593114 Pu\n0.047649 0.470020 0.865139 H\n0.547649 0.029980 0.365139 H\n0.952351 0.529980 0.134861 H\n0.452351 0.970020 0.634861 H\n0.496055 0.128720 0.950796 H\n0.996055 0.371280 0.450796 H\n0.503945 0.871280 0.049204 H\n0.003945 0.628720 0.549204 H\n0.121247 0.454673 0.704404 H\n0.621247 0.045327 0.204404 H\n0.878753 0.545327 0.295596 H\n0.378753 0.954673 0.795596 H\n0.152968 0.420101 0.582632 H\n0.652968 0.079899 0.082632 H\n0.847032 0.579899 0.417368 H\n0.347032 0.920101 0.917368 H\n0.767896 0.207595 0.779618 O\n0.267896 0.292405 0.279618 O\n0.232104 0.792405 0.220382 O\n0.732104 0.707595 0.720382 O\n0.576050 0.381676 0.861342 O\n0.076050 0.118324 0.361342 O\n0.423950 0.618324 0.138658 O\n0.923950 0.881676 0.638658 O\n0.810651 0.383133 0.032079 O\n0.310651 0.116867 0.532079 O\n0.189349 0.616867 0.967921 O\n0.689349 0.883133 0.467921 O\n0.000556 0.205996 0.952057 O\n0.500556 0.294004 0.452057 O\n0.999444 0.794004 0.047943 O\n0.499444 0.705996 0.547943 O\n0.000855 0.414207 0.815149 O\n0.500855 0.085793 0.315149 O\n0.999145 0.585793 0.184851 O\n0.499145 0.914207 0.684851 O\n0.579175 0.171695 0.997808 O\n0.079175 0.328305 0.497808 O\n0.420825 0.828305 0.002192 O\n0.920825 0.671695 0.502192 O\n0.190047 0.478306 0.637544 O\n0.690047 0.021694 0.137544 O\n0.809953 0.521694 0.362456 O\n0.309953 0.978306 0.862456 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Cs",
"Pu",
"H",
"O"
],
"chemical_system": "Cs-H-O-Pu",
"density": 4.785286653038135,
"density_atomic": 0.056971138513019576,
"volume": 1053.1648404092932,
"volume_molar": 10.570511520712833,
"formula_full": "Cs12 Pu4 H16 O28",
"formula_reduced": "Cs3PuH4O7",
"formula_anonymous": "AB3C4D7",
"energy": -383.2753789,
"energy_per_atom": -6.387922981666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.0393789,
"band_gap": 1.2291999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0008594,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.925000Z",
"spacegroup": 14
},
{
"id": "mp-724172",
"created_at": "2022-09-04T14:40:27.596387Z",
"structure_string": "N1 Cl1 O4\n1.0\n0.000000 3.855625 3.855625\n3.855625 0.000000 3.855625\n3.855625 3.855625 0.000000\nN Cl O\n1 1 4\ndirect\n0.500000 0.500000 0.500000 N\n0.000000 0.000000 0.000000 Cl\n0.109389 0.109389 0.671834 O\n0.109389 0.671834 0.109389 O\n0.671834 0.109389 0.109389 O\n0.109389 0.109389 0.109389 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O",
"density": 1.6434904440990086,
"density_atomic": 0.05234038248133586,
"volume": 114.63424062939451,
"volume_molar": 11.505725549765414,
"formula_full": "N1 Cl1 O4",
"formula_reduced": "NClO4",
"formula_anonymous": "ABC4",
"energy": -25.50741139,
"energy_per_atom": -4.251235231666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.75941139,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9991493,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.227000Z",
"spacegroup": 216
},
{
"id": "mp-1026747",
"created_at": "2022-09-04T14:40:22.847209Z",
"structure_string": "Cs1 Ce1 Mg14\n1.0\n6.614512 -0.000000 -0.000000\n-3.307256 5.728334 -0.000000\n-0.000000 -0.000000 10.401759\nCs Ce Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Cs\n0.166667 0.333333 0.125000 Ce\n0.170915 0.835457 0.125000 Mg\n0.172180 0.836089 0.625000 Mg\n0.664543 0.329085 0.125000 Mg\n0.663911 0.327820 0.625000 Mg\n0.664543 0.835457 0.125000 Mg\n0.663911 0.836089 0.625000 Mg\n0.342998 0.157002 0.365573 Mg\n0.342998 0.157002 0.884427 Mg\n0.342998 0.685997 0.365573 Mg\n0.342998 0.685997 0.884427 Mg\n0.814003 0.157002 0.365573 Mg\n0.814003 0.157002 0.884427 Mg\n0.833333 0.666667 0.372286 Mg\n0.833333 0.666667 0.877714 Mg\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cs",
"Ce",
"Mg"
],
"chemical_system": "Ce-Cs-Mg",
"density": 2.5839439012330114,
"density_atomic": 0.04059635619270561,
"volume": 394.12404216895936,
"volume_molar": 14.834190367760305,
"formula_full": "Cs1 Ce1 Mg14",
"formula_reduced": "CsCeMg14",
"formula_anonymous": "ABC14",
"energy": -26.07692595,
"energy_per_atom": -1.629807871875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.07692595,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7123887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.600000Z",
"spacegroup": 187
},
{
"id": "mp-777277",
"created_at": "2022-09-04T14:40:30.925728Z",
"structure_string": "Li8 Cr12 Cu4 O32\n1.0\n8.358021 0.000000 0.000000\n0.000000 8.314773 0.000000\n0.000000 0.004948 8.347295\nLi Cr Cu O\n8 12 4 32\ndirect\n0.001079 0.252905 0.498928 Li\n0.248930 0.497825 0.253337 Li\n0.748930 0.502175 0.746663 Li\n0.501079 0.747095 0.501072 Li\n0.998991 0.751998 0.003477 Li\n0.751162 0.997892 0.250900 Li\n0.251162 0.002108 0.749100 Li\n0.498991 0.248002 0.996523 Li\n0.627014 0.372933 0.375162 Cr\n0.874342 0.371374 0.125338 Cr\n0.123811 0.376023 0.878605 Cr\n0.623811 0.623977 0.121395 Cr\n0.374342 0.628626 0.874662 Cr\n0.127014 0.627067 0.624838 Cr\n0.377006 0.874639 0.128385 Cr\n0.125809 0.878606 0.376796 Cr\n0.875958 0.879309 0.625602 Cr\n0.375958 0.120691 0.374398 Cr\n0.625809 0.121394 0.623204 Cr\n0.877006 0.125361 0.871615 Cr\n0.374429 0.375468 0.625258 Cu\n0.874429 0.624532 0.374742 Cu\n0.624936 0.873566 0.875131 Cu\n0.124936 0.126434 0.124869 Cu\n0.387828 0.352251 0.382186 O\n0.615433 0.355595 0.615064 O\n0.885895 0.364541 0.888143 O\n0.862714 0.384131 0.360849 O\n0.103482 0.373275 0.114821 O\n0.641519 0.383455 0.135644 O\n0.364419 0.395818 0.865896 O\n0.128397 0.398906 0.639077 O\n0.628397 0.601094 0.360923 O\n0.864419 0.604182 0.134104 O\n0.141519 0.616545 0.864356 O\n0.603482 0.626725 0.885179 O\n0.362714 0.615869 0.639151 O\n0.385895 0.635459 0.111857 O\n0.115433 0.644405 0.384936 O\n0.887828 0.647749 0.617814 O\n0.613860 0.859038 0.117148 O\n0.380862 0.854758 0.891936 O\n0.115625 0.861487 0.612268 O\n0.137393 0.879840 0.148959 O\n0.890687 0.868664 0.396671 O\n0.363184 0.891547 0.370567 O\n0.642393 0.893674 0.628915 O\n0.866419 0.884597 0.854577 O\n0.366419 0.115403 0.145423 O\n0.142393 0.106326 0.371085 O\n0.863184 0.108453 0.629433 O\n0.390687 0.131336 0.603329 O\n0.637393 0.120160 0.851041 O\n0.615625 0.138513 0.387732 O\n0.880862 0.145242 0.108064 O\n0.113860 0.140962 0.882852 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Cu",
"O"
],
"chemical_system": "Cr-Cu-Li-O",
"density": 4.138199645244932,
"density_atomic": 0.09653580218494101,
"volume": 580.0956612212796,
"volume_molar": 6.238245939535391,
"formula_full": "Li8 Cr12 Cu4 O32",
"formula_reduced": "Li2Cr3CuO8",
"formula_anonymous": "AB2C3D8",
"energy": -415.74957905,
"energy_per_atom": -7.4240996258928575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.77757905,
"band_gap": 0.3313999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999395,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.983000Z",
"spacegroup": 4
},
{
"id": "mp-1176962",
"created_at": "2022-09-04T14:40:22.834862Z",
"structure_string": "Li6 Ti3 Fe1 P6 O24\n1.0\n8.550786 0.000000 0.000000\n3.970004 7.642208 0.000000\n3.984390 2.436564 7.236857\nLi Ti Fe P O\n6 3 1 6 24\ndirect\n0.980346 0.011083 0.004230 Li\n0.245451 0.654739 0.852381 Li\n0.522196 0.502019 0.491312 Li\n0.773841 0.340330 0.160541 Li\n0.338244 0.162295 0.775275 Li\n0.162734 0.774613 0.337864 Li\n0.854264 0.864143 0.855165 Ti\n0.646355 0.644927 0.638064 Ti\n0.352466 0.351308 0.350845 Ti\n0.148908 0.150640 0.150705 Fe\n0.945442 0.552595 0.246569 P\n0.552037 0.249759 0.943089 P\n0.249169 0.946125 0.548118 P\n0.746456 0.042790 0.458985 P\n0.456848 0.747021 0.039064 P\n0.044510 0.462261 0.747395 P\n0.878756 0.514235 0.687467 O\n0.677978 0.884910 0.506103 O\n0.949902 0.734425 0.079307 O\n0.485371 0.685968 0.882616 O\n0.758299 0.582608 0.404660 O\n0.959753 0.397195 0.194772 O\n0.740679 0.092604 0.929772 O\n0.565251 0.416971 0.761259 O\n0.404061 0.755085 0.580336 O\n0.806549 0.005675 0.619094 O\n0.903676 0.055914 0.270365 O\n0.626079 0.798218 0.996242 O\n0.395090 0.194951 0.962465 O\n0.094856 0.928252 0.741424 O\n0.192703 0.963106 0.395585 O\n0.589891 0.234046 0.436852 O\n0.438836 0.588239 0.229883 O\n0.271166 0.906024 0.058225 O\n0.024244 0.621552 0.799727 O\n0.233821 0.434248 0.587931 O\n0.510476 0.304696 0.110245 O\n0.053679 0.275568 0.906248 O\n0.306621 0.110527 0.507051 O\n0.112998 0.507338 0.303765 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.8474251647125373,
"density_atomic": 0.08458339424014687,
"volume": 472.9060634104265,
"volume_molar": 7.119767200287685,
"formula_full": "Li6 Ti3 Fe1 P6 O24",
"formula_reduced": "Li6Ti3Fe(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -306.43240683,
"energy_per_atom": -7.66081017075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.68840683,
"band_gap": 0.0514999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.898000Z",
"spacegroup": 1
}
]
}