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=formula_anonymous&page=77",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=75",
"results": [
{
"id": "mp-1213205",
"created_at": "2022-09-04T14:46:33.008730Z",
"structure_string": "Dy11 Mn12 C18\n1.0\n-5.071204 5.071204 5.071204\n5.071204 -5.071204 5.071204\n5.071204 5.071204 -5.071204\nDy Mn C\n11 12 18\ndirect\n0.411350 0.411350 0.411350 Dy\n0.588650 0.000000 0.000000 Dy\n0.000000 0.588650 0.000000 Dy\n0.000000 0.000000 0.588650 Dy\n0.000000 0.000000 0.000000 Dy\n0.250000 0.750000 0.500000 Dy\n0.750000 0.250000 0.500000 Dy\n0.750000 0.500000 0.250000 Dy\n0.250000 0.500000 0.750000 Dy\n0.500000 0.250000 0.750000 Dy\n0.500000 0.750000 0.250000 Dy\n0.843938 0.660302 0.660302 Mn\n0.156062 0.816364 0.816364 Mn\n0.000000 0.339698 0.183636 Mn\n0.660302 0.660302 0.843938 Mn\n0.000000 0.183636 0.339698 Mn\n0.816364 0.816364 0.156062 Mn\n0.339698 0.183636 0.000000 Mn\n0.183636 0.339698 0.000000 Mn\n0.660302 0.843938 0.660302 Mn\n0.183636 0.000000 0.339698 Mn\n0.339698 0.000000 0.183636 Mn\n0.816364 0.156062 0.816364 Mn\n0.568026 0.568026 0.000000 C\n0.431974 0.431974 0.000000 C\n0.568026 0.000000 0.568026 C\n0.431974 0.000000 0.431974 C\n0.000000 0.568026 0.568026 C\n0.000000 0.431974 0.431974 C\n0.485164 0.704332 0.704332 C\n0.514836 0.219168 0.219168 C\n0.000000 0.295668 0.780832 C\n0.704332 0.704332 0.485164 C\n0.000000 0.780832 0.295668 C\n0.219168 0.219168 0.514836 C\n0.295668 0.780832 0.000000 C\n0.780832 0.295668 0.000000 C\n0.704332 0.485164 0.704332 C\n0.780832 0.000000 0.295668 C\n0.295668 0.000000 0.780832 C\n0.219168 0.514836 0.219168 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Dy",
"Mn",
"C"
],
"chemical_system": "C-Dy-Mn",
"density": 8.476542308830181,
"density_atomic": 0.07859422239434773,
"volume": 521.6668445968187,
"volume_molar": 7.6623199219197256,
"formula_full": "Dy11 Mn12 C18",
"formula_reduced": "Dy11(Mn2C3)6",
"formula_anonymous": "A11B12C18",
"energy": -340.67303263,
"energy_per_atom": -8.309098356829269,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.67303263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.654094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.357000Z",
"spacegroup": 217
},
{
"id": "mp-1208781",
"created_at": "2022-09-04T14:48:10.512422Z",
"structure_string": "Sm11 Fe12 C18\n1.0\n-5.169737 5.169737 5.169737\n5.169737 -5.169737 5.169737\n5.169737 5.169737 -5.169737\nSm Fe C\n11 12 18\ndirect\n0.250000 0.750000 0.500000 Sm\n0.750000 0.250000 0.500000 Sm\n0.750000 0.500000 0.250000 Sm\n0.250000 0.500000 0.750000 Sm\n0.500000 0.250000 0.750000 Sm\n0.500000 0.750000 0.250000 Sm\n0.407082 0.407082 0.407082 Sm\n0.592918 0.000000 0.000000 Sm\n0.000000 0.592918 0.000000 Sm\n0.000000 0.000000 0.592918 Sm\n0.000000 0.000000 0.000000 Sm\n0.840371 0.641828 0.641828 Fe\n0.159629 0.801458 0.801458 Fe\n0.000000 0.358172 0.198542 Fe\n0.641828 0.641828 0.840371 Fe\n0.000000 0.198542 0.358172 Fe\n0.801458 0.801458 0.159629 Fe\n0.358172 0.198542 0.000000 Fe\n0.198542 0.358172 0.000000 Fe\n0.641828 0.840371 0.641828 Fe\n0.198542 0.000000 0.358172 Fe\n0.358172 0.000000 0.198542 Fe\n0.801458 0.159629 0.801458 Fe\n0.569132 0.569132 0.000000 C\n0.430868 0.430868 0.000000 C\n0.569132 0.000000 0.569132 C\n0.430868 0.000000 0.430868 C\n0.000000 0.569132 0.569132 C\n0.000000 0.430868 0.430868 C\n0.500739 0.705789 0.705789 C\n0.499261 0.205050 0.205050 C\n0.000000 0.294211 0.794950 C\n0.705789 0.705789 0.500739 C\n0.000000 0.794950 0.294211 C\n0.205050 0.205050 0.499261 C\n0.294211 0.794950 0.000000 C\n0.794950 0.294211 0.000000 C\n0.705789 0.500739 0.705789 C\n0.794950 0.000000 0.294211 C\n0.294211 0.000000 0.794950 C\n0.205050 0.499261 0.205050 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Sm",
"Fe",
"C"
],
"chemical_system": "C-Fe-Sm",
"density": 7.632512071485844,
"density_atomic": 0.0741854125219125,
"volume": 552.6692998827718,
"volume_molar": 8.117688579572448,
"formula_full": "Sm11 Fe12 C18",
"formula_reduced": "Sm11(Fe2C3)6",
"formula_anonymous": "A11B12C18",
"energy": -329.56631272,
"energy_per_atom": -8.038202749268292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.56631272,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9996302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.543000Z",
"spacegroup": 217
},
{
"id": "mp-2868",
"created_at": "2022-09-04T14:46:24.139578Z",
"structure_string": "Th11 Ru12 C18\n1.0\n-5.415569 5.415569 5.415569\n5.415569 -5.415569 5.415569\n5.415569 5.415569 -5.415569\nTh Ru C\n11 12 18\ndirect\n0.594129 0.594129 0.594129 Th\n0.000000 0.405871 0.000000 Th\n0.405871 0.000000 0.000000 Th\n0.000000 0.000000 0.405871 Th\n0.750000 0.500000 0.250000 Th\n0.250000 0.750000 0.500000 Th\n0.750000 0.250000 0.500000 Th\n0.500000 0.250000 0.750000 Th\n0.500000 0.750000 0.250000 Th\n0.250000 0.500000 0.750000 Th\n0.000000 0.000000 0.000000 Th\n0.829731 0.197656 0.197656 Ru\n0.197656 0.829731 0.197656 Ru\n0.802344 0.000000 0.632075 Ru\n0.000000 0.802344 0.632075 Ru\n0.367925 0.367925 0.170269 Ru\n0.000000 0.632075 0.802344 Ru\n0.632075 0.000000 0.802344 Ru\n0.802344 0.632075 0.000000 Ru\n0.632075 0.802344 0.000000 Ru\n0.197656 0.197656 0.829731 Ru\n0.367925 0.170269 0.367925 Ru\n0.170269 0.367925 0.367925 Ru\n0.000000 0.434720 0.434720 C\n0.000000 0.565280 0.565280 C\n0.565280 0.000000 0.565280 C\n0.434720 0.000000 0.434720 C\n0.565280 0.565280 0.000000 C\n0.434720 0.434720 0.000000 C\n0.311651 0.311651 0.525472 C\n0.000000 0.213821 0.688349 C\n0.213821 0.000000 0.688349 C\n0.786179 0.474528 0.786179 C\n0.474528 0.786179 0.786179 C\n0.688349 0.000000 0.213821 C\n0.311651 0.525472 0.311651 C\n0.213821 0.688349 0.000000 C\n0.000000 0.688349 0.213821 C\n0.688349 0.213821 0.000000 C\n0.786179 0.786179 0.474528 C\n0.525472 0.311651 0.311651 C\n",
"nsites": 41,
"nelements": 3,
"elements": [
"Th",
"Ru",
"C"
],
"chemical_system": "C-Ru-Th",
"density": 10.406345217804953,
"density_atomic": 0.06453444577738417,
"volume": 635.3196266910265,
"volume_molar": 9.331668828107354,
"formula_full": "Th11 Ru12 C18",
"formula_reduced": "Th11(Ru2C3)6",
"formula_anonymous": "A11B12C18",
"energy": -370.99013423,
"energy_per_atom": -9.048539859268294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.99013423,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0172835,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.853000Z",
"spacegroup": 217
},
{
"id": "mp-38676",
"created_at": "2022-09-04T14:43:21.852359Z",
"structure_string": "Li11 Ni12 O24\n1.0\n4.369949 6.269063 0.000000\n-4.369949 6.269063 0.000000\n0.000000 6.138776 7.575524\nLi Ni O\n11 12 24\ndirect\n0.749182 0.749182 0.749721 Li\n0.918505 0.592120 0.246108 Li\n0.500000 0.500000 0.500000 Li\n0.674268 0.325732 0.000000 Li\n0.250818 0.250818 0.250279 Li\n0.830456 0.169544 0.500000 Li\n0.407880 0.081495 0.753892 Li\n0.592120 0.918505 0.246108 Li\n0.169544 0.830456 0.500000 Li\n0.325732 0.674268 0.000000 Li\n0.081495 0.407880 0.753892 Li\n0.875287 0.875287 0.376411 Ni\n0.623436 0.623436 0.127913 Ni\n0.789328 0.458014 0.624527 Ni\n0.376564 0.376564 0.872087 Ni\n0.959456 0.292528 0.123601 Ni\n0.541986 0.210672 0.375473 Ni\n0.124713 0.124713 0.623589 Ni\n0.707472 0.040544 0.876399 Ni\n0.292528 0.959456 0.123601 Ni\n0.458014 0.789328 0.624527 Ni\n0.040544 0.707472 0.876399 Ni\n0.210672 0.541986 0.375473 Ni\n0.930202 0.930202 0.708076 O\n0.681936 0.681936 0.459454 O\n0.860245 0.523291 0.949513 O\n0.446691 0.446691 0.190251 O\n0.973035 0.631103 0.563281 O\n0.609533 0.279132 0.691603 O\n0.203204 0.203204 0.933650 O\n0.720868 0.390467 0.308397 O\n0.763571 0.122159 0.202680 O\n0.368897 0.026965 0.436719 O\n0.877841 0.236429 0.797320 O\n0.476709 0.139755 0.050487 O\n0.523291 0.860245 0.949513 O\n0.122159 0.763571 0.202680 O\n0.631103 0.973035 0.563281 O\n0.236429 0.877841 0.797320 O\n0.279132 0.609533 0.691603 O\n0.796796 0.796796 0.066350 O\n0.390467 0.720868 0.308397 O\n0.026965 0.368897 0.436719 O\n0.553309 0.553309 0.809749 O\n0.139755 0.476709 0.050487 O\n0.318064 0.318064 0.540546 O\n0.069798 0.069798 0.291924 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.6593529629044355,
"density_atomic": 0.11323382583865624,
"volume": 415.070317123869,
"volume_molar": 5.318323138335697,
"formula_full": "Li11 Ni12 O24",
"formula_reduced": "Li11(NiO2)12",
"formula_anonymous": "A11B12C24",
"energy": -277.13661519,
"energy_per_atom": -5.896523727446808,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -230.15661519,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9777892,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.019000Z",
"spacegroup": 12
},
{
"id": "mp-1223041",
"created_at": "2022-09-04T14:39:58.443557Z",
"structure_string": "Li11 Mo12 O24\n1.0\n7.040700 0.000000 0.000000\n-0.401389 8.281977 0.000000\n-1.002100 -1.996622 9.080997\nLi Mo O\n11 12 24\ndirect\n0.835396 0.324821 0.160249 Li\n0.164604 0.675179 0.839751 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.320963 0.832587 0.155447 Li\n0.679037 0.167413 0.844553 Li\n0.836073 0.847395 0.681675 Li\n0.163927 0.152605 0.318325 Li\n0.500000 0.500000 0.000000 Li\n0.330055 0.326700 0.670799 Li\n0.669945 0.673300 0.329201 Li\n0.247136 0.503541 0.250030 Mo\n0.592271 0.834360 0.916443 Mo\n0.915561 0.166926 0.579871 Mo\n0.752864 0.496459 0.749970 Mo\n0.084439 0.833074 0.420129 Mo\n0.407729 0.165640 0.083557 Mo\n0.919869 0.671023 0.082811 Mo\n0.249565 0.994708 0.751268 Mo\n0.576544 0.340725 0.418996 Mo\n0.080131 0.328977 0.917189 Mo\n0.423456 0.659275 0.581004 Mo\n0.750435 0.005292 0.248732 Mo\n0.866503 0.734274 0.868608 O\n0.197287 0.077378 0.542926 O\n0.524988 0.412967 0.209424 O\n0.030538 0.407411 0.707073 O\n0.368162 0.746404 0.378968 O\n0.683770 0.083790 0.042842 O\n0.133497 0.265726 0.131392 O\n0.475012 0.587033 0.790576 O\n0.802713 0.922622 0.457074 O\n0.969462 0.592589 0.292927 O\n0.316230 0.916210 0.957158 O\n0.631838 0.253596 0.621032 O\n0.197516 0.577380 0.040853 O\n0.531076 0.898351 0.702035 O\n0.847726 0.255069 0.374543 O\n0.802484 0.422620 0.959147 O\n0.152274 0.744931 0.625457 O\n0.468924 0.101649 0.297965 O\n0.298112 0.421809 0.461402 O\n0.641796 0.760387 0.126832 O\n0.969670 0.087740 0.782109 O\n0.701888 0.578191 0.538598 O\n0.030330 0.912260 0.217891 O\n0.358204 0.239613 0.873168 O\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Li",
"Mo",
"O"
],
"chemical_system": "Li-Mo-O",
"density": 5.053909229880663,
"density_atomic": 0.08875942210527932,
"volume": 529.5212483949294,
"volume_molar": 6.784790411159977,
"formula_full": "Li11 Mo12 O24",
"formula_reduced": "Li11(MoO2)12",
"formula_anonymous": "A11B12C24",
"energy": -361.41876446,
"energy_per_atom": -7.689760945957446,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.50676446,
"band_gap": 0.4143999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.9944857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.081000Z",
"spacegroup": 2
},
{
"id": "mp-776317",
"created_at": "2022-09-04T14:47:37.827300Z",
"structure_string": "Li11 V12 O24 F24\n1.0\n4.891963 0.000000 0.000000\n0.128173 7.843607 0.000000\n0.262275 2.147478 22.129695\nLi V O F\n11 12 24 24\ndirect\n0.759950 0.974740 0.875904 Li\n0.249899 0.362573 0.790683 Li\n0.247144 0.867911 0.801343 Li\n0.222185 0.771496 0.694111 Li\n0.754321 0.307923 0.543081 Li\n0.252407 0.201469 0.468286 Li\n0.251150 0.695258 0.457043 Li\n0.221262 0.109056 0.360214 Li\n0.758273 0.635890 0.207779 Li\n0.245347 0.028810 0.124933 Li\n0.214874 0.460258 0.043874 Li\n0.227539 0.211362 0.940593 V\n0.273731 0.718025 0.944854 V\n0.769872 0.121828 0.719799 V\n0.716666 0.609094 0.719416 V\n0.270973 0.052615 0.612802 V\n0.220599 0.542274 0.607553 V\n0.774573 0.453574 0.387232 V\n0.717080 0.942553 0.386115 V\n0.275356 0.387707 0.275359 V\n0.220184 0.874203 0.273938 V\n0.723148 0.273807 0.055317 V\n0.768474 0.790708 0.056172 V\n0.962169 0.302153 0.988960 O\n0.106323 0.018482 0.938856 O\n0.554005 0.804152 0.988869 O\n0.371861 0.519035 0.941911 O\n0.892594 0.314080 0.726312 O\n0.063711 0.015333 0.680868 O\n0.596337 0.806933 0.727174 O\n0.447543 0.531398 0.676765 O\n0.561994 0.145495 0.655160 O\n0.954758 0.637895 0.653797 O\n0.102127 0.348688 0.606796 O\n0.376137 0.855333 0.608181 O\n0.595573 0.140256 0.394053 O\n0.892583 0.647854 0.393042 O\n0.060657 0.353594 0.347032 O\n0.447777 0.864943 0.343332 O\n0.555319 0.473446 0.323435 O\n0.375786 0.188360 0.273694 O\n0.955411 0.971405 0.320807 O\n0.099235 0.681671 0.273113 O\n0.616504 0.473251 0.059902 O\n0.452142 0.199751 0.008891 O\n0.894340 0.982823 0.058783 O\n0.053383 0.688959 0.012493 O\n0.554235 0.181397 0.898087 F\n0.974054 0.736685 0.894351 F\n0.092731 0.318559 0.869299 F\n0.446884 0.831202 0.872989 F\n0.583550 0.498120 0.791196 F\n0.454260 0.123519 0.770503 F\n0.922381 0.004426 0.794523 F\n0.060999 0.645843 0.764590 F\n0.971540 0.067883 0.562749 F\n0.549303 0.515074 0.565516 F\n0.442774 0.166455 0.540521 F\n0.091891 0.649616 0.535696 F\n0.925548 0.336898 0.462004 F\n0.584067 0.831254 0.457760 F\n0.457263 0.455361 0.438398 F\n0.060762 0.980047 0.431285 F\n0.961815 0.394660 0.231475 F\n0.087370 0.982940 0.203157 F\n0.547261 0.847109 0.232108 F\n0.442558 0.497225 0.208121 F\n0.571846 0.165383 0.124642 F\n0.906747 0.677843 0.126971 F\n0.054143 0.283365 0.099517 F\n0.447319 0.815559 0.100764 F\n",
"nsites": 71,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 2.9873304883285114,
"density_atomic": 0.08361494940464294,
"volume": 849.130454608127,
"volume_molar": 7.202229748243565,
"formula_full": "Li11 V12 O24 F24",
"formula_reduced": "Li11V12(OF)24",
"formula_anonymous": "A11B12C24D24",
"energy": -482.14851864,
"energy_per_atom": -6.7908242061971835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.17251864,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.4822819,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:16.676000Z",
"spacegroup": 1
},
{
"id": "mp-759703",
"created_at": "2022-09-04T14:39:32.627157Z",
"structure_string": "Li12 Ni11 O28\n1.0\n5.830230 0.000000 0.000000\n1.736075 6.173273 0.000000\n1.402110 0.963118 12.801064\nLi Ni O\n12 11 28\ndirect\n0.360397 0.648934 0.928576 Li\n0.210154 0.291581 0.856994 Li\n0.567399 0.928398 0.792854 Li\n0.936637 0.561380 0.717907 Li\n0.788372 0.214773 0.643353 Li\n0.646480 0.864395 0.572268 Li\n0.999396 0.489391 0.500049 Li\n0.360129 0.152999 0.425688 Li\n0.578548 0.435749 0.285920 Li\n0.429910 0.076985 0.214599 Li\n0.785742 0.701427 0.146639 Li\n0.144548 0.365561 0.066716 Li\n0.995969 0.994082 0.999305 Ni\n0.709835 0.289821 0.857631 Ni\n0.068640 0.929987 0.784728 Ni\n0.431109 0.567996 0.714449 Ni\n0.145075 0.860737 0.571785 Ni\n0.505417 0.497680 0.501213 Ni\n0.856847 0.143790 0.426862 Ni\n0.216058 0.780490 0.357072 Ni\n0.925268 0.074141 0.214632 Ni\n0.284212 0.711325 0.142919 Ni\n0.638122 0.358377 0.070011 Ni\n0.902096 0.297302 0.966424 O\n0.459275 0.328799 0.964078 O\n0.812266 0.983441 0.887514 O\n0.239295 0.964331 0.891507 O\n0.630329 0.584374 0.812414 O\n0.165842 0.623871 0.809494 O\n0.974909 0.234192 0.760847 O\n0.510487 0.273744 0.759087 O\n0.891412 0.892626 0.675270 O\n0.335281 0.873445 0.681499 O\n0.685401 0.536646 0.606679 O\n0.240512 0.557607 0.605306 O\n0.593090 0.195304 0.521720 O\n0.961486 0.836301 0.466853 O\n0.061413 0.153731 0.526264 O\n0.403334 0.804208 0.467625 O\n0.770105 0.440090 0.406584 O\n0.301973 0.488187 0.401811 O\n0.677658 0.114115 0.319517 O\n0.119933 0.083628 0.321739 O\n0.455938 0.751743 0.249114 O\n0.027316 0.769414 0.249221 O\n0.844355 0.366809 0.169635 O\n0.373663 0.409869 0.164995 O\n0.740562 0.049704 0.108907 O\n0.180244 0.016895 0.107953 O\n0.553026 0.655044 0.050261 O\n0.082248 0.701320 0.043035 O\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Li",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O",
"density": 4.241723740457722,
"density_atomic": 0.11069370816104755,
"volume": 460.7307935316471,
"volume_molar": 5.44036410022368,
"formula_full": "Li12 Ni11 O28",
"formula_reduced": "Li12Ni11O28",
"formula_anonymous": "A11B12C28",
"energy": -292.61475914,
"energy_per_atom": -5.737544296862745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -245.42775914,
"band_gap": 0.6335999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000325,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.921000Z",
"spacegroup": 1
},
{
"id": "mp-1227608",
"created_at": "2022-09-04T14:46:37.524029Z",
"structure_string": "La12 Fe11 S30\n1.0\n-3.948970 0.000000 -0.000000\n-0.000000 0.198067 -11.075610\n-1.974485 -24.857441 0.424484\nLa Fe S\n12 11 30\ndirect\n0.875103 0.066422 0.249794 La\n0.123989 0.545852 0.752022 La\n0.541565 0.057689 0.916869 La\n0.458332 0.558593 0.083337 La\n0.872965 0.447780 0.254070 La\n0.127140 0.936502 0.745721 La\n0.541037 0.439434 0.917925 La\n0.460411 0.935774 0.079178 La\n0.794073 0.962525 0.411853 La\n0.204393 0.469367 0.591215 La\n0.791667 0.577470 0.416665 La\n0.204202 0.089505 0.591596 La\n0.973032 0.279101 0.053936 Fe\n0.031340 0.770406 0.937320 Fe\n0.897290 0.746159 0.205420 Fe\n0.105839 0.233993 0.788322 Fe\n0.435978 0.239360 0.128044 Fe\n0.565597 0.749435 0.868806 Fe\n0.698989 0.799414 0.602022 Fe\n0.300284 0.289207 0.399432 Fe\n0.362030 0.783374 0.275941 Fe\n0.767328 0.270820 0.465343 Fe\n0.231781 0.775546 0.536438 Fe\n0.599554 0.388386 0.800893 S\n0.400198 0.900407 0.199604 S\n0.934152 0.093521 0.131695 S\n0.063462 0.607015 0.873075 S\n0.933338 0.396658 0.133324 S\n0.067111 0.895054 0.865778 S\n0.670761 0.965403 0.658478 S\n0.327598 0.455338 0.344805 S\n0.717734 0.273667 0.564532 S\n0.281625 0.770732 0.436749 S\n0.731035 0.632475 0.537930 S\n0.269130 0.130237 0.461740 S\n0.996970 0.459763 0.006061 S\n0.004829 0.944515 0.990343 S\n0.486101 0.186049 0.027798 S\n0.513044 0.701666 0.973913 S\n0.664126 0.486543 0.671748 S\n0.336960 0.971746 0.326081 S\n0.615028 0.743113 0.769943 S\n0.385231 0.254176 0.229539 S\n0.845924 0.700042 0.308152 S\n0.150069 0.200457 0.699862 S\n0.818252 0.214844 0.363497 S\n0.181619 0.731791 0.636762 S\n0.947698 0.746346 0.104604 S\n0.051653 0.245927 0.896695 S\n0.599656 0.086854 0.800687 S\n0.398448 0.600369 0.203104 S\n0.734080 0.932275 0.531841 S\n0.264552 0.425300 0.470897 S\n",
"nsites": 53,
"nelements": 3,
"elements": [
"La",
"Fe",
"S"
],
"chemical_system": "Fe-La-S",
"density": 4.95490809903452,
"density_atomic": 0.048764144657265494,
"volume": 1086.8641370110322,
"volume_molar": 12.349526075615776,
"formula_full": "La12 Fe11 S30",
"formula_reduced": "La12Fe11S30",
"formula_anonymous": "A11B12C30",
"energy": -361.251702,
"energy_per_atom": -6.816069849056604,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.161702,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.4603311,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.442000Z",
"spacegroup": 8
},
{
"id": "mp-1195315",
"created_at": "2022-09-04T14:47:00.150937Z",
"structure_string": "Ba24 Co22 O66\n1.0\n10.025450 5.790411 0.000000\n-10.025450 5.790411 0.000000\n0.000000 5.726792 13.645562\nBa Co O\n24 22 66\ndirect\n0.131090 0.549562 0.080481 Ba\n0.450438 0.868910 0.419519 Ba\n0.868910 0.450438 0.919519 Ba\n0.549562 0.131090 0.580481 Ba\n0.962435 0.381719 0.410051 Ba\n0.618281 0.037565 0.089949 Ba\n0.037565 0.618281 0.589949 Ba\n0.381719 0.962435 0.910051 Ba\n0.209733 0.790267 0.250000 Ba\n0.790267 0.209733 0.750000 Ba\n0.698478 0.301522 0.250000 Ba\n0.301522 0.698478 0.750000 Ba\n0.958841 0.871327 0.416509 Ba\n0.128673 0.041159 0.083491 Ba\n0.041159 0.128673 0.583491 Ba\n0.871327 0.958841 0.916509 Ba\n0.228659 0.302786 0.251705 Ba\n0.697214 0.771341 0.248295 Ba\n0.771341 0.697214 0.748295 Ba\n0.302786 0.228659 0.751705 Ba\n0.629719 0.547805 0.073388 Ba\n0.452195 0.370281 0.426612 Ba\n0.370281 0.452195 0.926612 Ba\n0.547805 0.629719 0.573388 Ba\n0.878313 0.121687 0.250000 Co\n0.121687 0.878313 0.750000 Co\n0.973425 0.225102 0.053440 Co\n0.774898 0.026575 0.446560 Co\n0.026575 0.774898 0.946560 Co\n0.225102 0.973425 0.553440 Co\n0.934497 0.684063 0.132723 Co\n0.315937 0.065503 0.367277 Co\n0.065503 0.315937 0.867277 Co\n0.684063 0.934497 0.632723 Co\n0.843996 0.593987 0.312804 Co\n0.406013 0.156004 0.187196 Co\n0.156004 0.406013 0.687196 Co\n0.593987 0.843996 0.812804 Co\n0.757124 0.506405 0.488582 Co\n0.493595 0.242876 0.011418 Co\n0.242876 0.493595 0.511418 Co\n0.506405 0.757124 0.988582 Co\n0.329557 0.581362 0.339099 Co\n0.418638 0.670443 0.160901 Co\n0.670443 0.418638 0.660901 Co\n0.581362 0.329557 0.839099 Co\n0.907247 0.799798 0.044105 O\n0.200202 0.092753 0.455895 O\n0.092753 0.200202 0.955895 O\n0.799798 0.907247 0.544105 O\n0.726355 0.623143 0.400681 O\n0.376857 0.273645 0.099319 O\n0.273645 0.376857 0.599319 O\n0.623143 0.726355 0.900681 O\n0.447551 0.552449 0.250000 O\n0.552449 0.447551 0.750000 O\n0.906349 0.584053 0.047145 O\n0.415947 0.093651 0.452855 O\n0.093651 0.415947 0.952855 O\n0.584053 0.906349 0.547145 O\n0.595673 0.273411 0.098186 O\n0.726589 0.404327 0.401814 O\n0.404327 0.726589 0.901814 O\n0.273411 0.595673 0.598186 O\n0.227099 0.552194 0.249324 O\n0.447806 0.772901 0.250676 O\n0.772901 0.447806 0.750676 O\n0.552194 0.227099 0.749324 O\n0.948617 0.624782 0.399038 O\n0.375218 0.051383 0.100962 O\n0.051383 0.375218 0.600962 O\n0.624782 0.948617 0.899038 O\n0.123467 0.802403 0.040457 O\n0.197597 0.876533 0.459543 O\n0.876533 0.197597 0.959543 O\n0.802403 0.123467 0.540457 O\n0.858455 0.254221 0.137784 O\n0.745779 0.141545 0.362216 O\n0.141545 0.745779 0.862216 O\n0.254221 0.858455 0.637784 O\n0.961933 0.565241 0.224793 O\n0.434759 0.038067 0.275207 O\n0.038067 0.434759 0.775207 O\n0.565241 0.961933 0.724793 O\n0.212169 0.612185 0.423271 O\n0.387815 0.787831 0.076729 O\n0.787831 0.387815 0.576729 O\n0.612185 0.212169 0.923271 O\n0.081414 0.259581 0.133417 O\n0.740419 0.918586 0.366583 O\n0.918586 0.740419 0.866583 O\n0.259581 0.081414 0.633417 O\n0.036311 0.857242 0.644170 O\n0.142758 0.963689 0.855830 O\n0.963689 0.142758 0.355830 O\n0.857242 0.036311 0.144170 O\n0.961899 0.783449 0.223246 O\n0.216551 0.038101 0.276754 O\n0.038101 0.216551 0.776754 O\n0.783449 0.961899 0.723246 O\n0.213767 0.390953 0.424132 O\n0.609047 0.786233 0.075868 O\n0.786233 0.609047 0.575868 O\n0.390953 0.213767 0.924132 O\n0.389083 0.565022 0.075994 O\n0.434978 0.610917 0.424006 O\n0.610917 0.434978 0.924006 O\n0.565022 0.389083 0.575994 O\n0.742290 0.565285 0.223427 O\n0.434715 0.257710 0.276573 O\n0.257710 0.434715 0.776573 O\n0.565285 0.742290 0.723427 O\n",
"nsites": 112,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.9201831013238655,
"density_atomic": 0.07069412668361473,
"volume": 1584.2900288060143,
"volume_molar": 8.51858710547703,
"formula_full": "Ba24 Co22 O66",
"formula_reduced": "Ba12(CoO3)11",
"formula_anonymous": "A11B12C33",
"energy": -760.0924693200001,
"energy_per_atom": -6.786539904642858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -678.71446932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0011918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:51.296000Z",
"spacegroup": 15
},
{
"id": "mp-676591",
"created_at": "2022-09-04T14:40:16.267879Z",
"structure_string": "Li11 Nb12 O36\n1.0\n-5.265608 0.000000 0.000000\n2.632481 4.920617 0.000000\n-0.036425 -1.356594 -26.052521\nLi Nb O\n11 12 36\ndirect\n0.374703 0.751371 0.953204 Li\n0.708855 0.417512 0.786401 Li\n0.973692 0.946494 0.878691 Li\n0.042832 0.083924 0.619604 Li\n0.306145 0.613136 0.711700 Li\n0.375595 0.748772 0.452884 Li\n0.638206 0.279714 0.544947 Li\n0.971320 0.940949 0.379031 Li\n0.967970 0.935973 0.129158 Li\n0.303002 0.602616 0.211125 Li\n0.636610 0.272712 0.046050 Li\n0.010484 0.024640 0.998930 Nb\n0.346655 0.694924 0.831692 Nb\n0.678106 0.359733 0.914908 Nb\n0.680729 0.362382 0.664683 Nb\n0.013747 0.029140 0.748031 Nb\n0.012107 0.027085 0.497863 Nb\n0.347430 0.694689 0.581126 Nb\n0.350932 0.691541 0.331508 Nb\n0.680630 0.358295 0.414130 Nb\n0.683101 0.350737 0.166608 Nb\n0.002723 0.013546 0.253202 Nb\n0.342474 0.676016 0.081751 Nb\n0.617538 0.988620 0.876898 O\n0.782210 0.193944 0.979322 O\n0.248963 0.111412 0.938628 O\n0.077160 0.540015 0.895949 O\n0.543951 0.458420 0.855182 O\n0.950026 0.654756 0.710030 O\n0.710391 0.665931 0.957689 O\n0.114678 0.860546 0.812622 O\n0.581825 0.778392 0.771608 O\n0.412749 0.207465 0.729296 O\n0.877820 0.125398 0.688158 O\n0.282111 0.321498 0.543454 O\n0.042657 0.330807 0.790996 O\n0.447611 0.527073 0.646000 O\n0.915016 0.445089 0.604805 O\n0.746276 0.873907 0.562623 O\n0.212794 0.793980 0.521532 O\n0.619903 0.992842 0.376769 O\n0.376569 0.996648 0.624339 O\n0.780317 0.194953 0.479256 O\n0.248160 0.111556 0.438089 O\n0.077533 0.548383 0.394307 O\n0.535877 0.474416 0.359006 O\n0.957548 0.666342 0.207269 O\n0.714488 0.662753 0.458851 O\n0.119472 0.872294 0.312722 O\n0.579341 0.794088 0.269931 O\n0.387843 0.196759 0.222190 O\n0.870483 0.128177 0.188997 O\n0.290199 0.330937 0.041791 O\n0.074097 0.338982 0.290534 O\n0.470270 0.549566 0.145016 O\n0.918936 0.463440 0.104423 O\n0.746079 0.874672 0.062025 O\n0.214466 0.797914 0.022381 O\n0.382328 0.003589 0.123118 O\n",
"nsites": 59,
"nelements": 3,
"elements": [
"Li",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O",
"density": 4.347288105376628,
"density_atomic": 0.0874045758271459,
"volume": 675.0218674669882,
"volume_molar": 6.889960511803843,
"formula_full": "Li11 Nb12 O36",
"formula_reduced": "Li11Nb12O36",
"formula_anonymous": "A11B12C36",
"energy": -488.3071877100001,
"energy_per_atom": -8.2763930120339,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -463.57518771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0213099,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.103000Z",
"spacegroup": 1
},
{
"id": "mp-530455",
"created_at": "2022-09-04T14:42:52.276209Z",
"structure_string": "La24 Mn22 O72\n1.0\n11.283875 0.046264 0.000000\n5.665056 5.599771 0.000000\n0.000000 0.000000 23.590963\nLa Mn O\n24 22 72\ndirect\n0.010837 0.507290 0.084913 La\n0.010384 0.509467 0.415700 La\n0.031181 0.511740 0.744027 La\n0.485254 0.989792 0.247723 La\n0.466139 0.024401 0.587377 La\n0.481322 0.007707 0.918100 La\n0.018678 0.992293 0.415234 La\n0.014746 0.010208 0.085610 La\n0.033861 0.975599 0.745956 La\n0.489163 0.492710 0.248420 La\n0.468819 0.488260 0.589306 La\n0.489616 0.490533 0.917634 La\n0.531181 0.511740 0.089306 La\n0.510384 0.509467 0.417634 La\n0.510837 0.507290 0.748420 La\n0.966139 0.024401 0.245956 La\n0.985254 0.989792 0.585610 La\n0.981322 0.007707 0.915234 La\n0.518678 0.992293 0.418100 La\n0.533861 0.975599 0.087377 La\n0.514746 0.010208 0.747723 La\n0.968819 0.488260 0.244027 La\n0.989163 0.492710 0.584913 La\n0.989616 0.490533 0.915700 La\n0.250000 0.000000 0.166667 Mn\n0.246414 0.000319 0.500393 Mn\n0.253586 0.999681 0.832940 Mn\n0.253639 0.996312 0.000221 Mn\n0.246361 0.003688 0.333112 Mn\n0.250000 0.000000 0.666667 Mn\n0.246918 0.500426 0.330901 Mn\n0.250000 0.500000 0.166667 Mn\n0.253082 0.499574 0.002432 Mn\n0.246041 0.501080 0.498059 Mn\n0.253959 0.498920 0.835274 Mn\n0.753639 0.996312 0.833112 Mn\n0.750000 0.000000 0.166667 Mn\n0.746361 0.003688 0.500221 Mn\n0.750000 0.000000 0.666667 Mn\n0.753586 0.999681 0.000393 Mn\n0.746414 0.000319 0.332940 Mn\n0.746918 0.500426 0.502432 Mn\n0.753082 0.499574 0.830901 Mn\n0.753959 0.498920 0.998059 Mn\n0.746041 0.501080 0.335274 Mn\n0.750000 0.500000 0.666667 Mn\n0.199344 0.079144 0.084263 O\n0.201431 0.077438 0.417197 O\n0.207862 0.079317 0.749571 O\n0.211092 0.280099 0.318276 O\n0.204493 0.288334 0.179728 O\n0.215390 0.280107 0.512110 O\n0.210505 0.270283 0.653194 O\n0.224929 0.277200 0.848749 O\n0.219892 0.274827 0.985537 O\n0.001829 0.776803 0.347099 O\n0.981599 0.812725 0.679917 O\n0.007314 0.777896 0.014697 O\n-0.000810 0.795284 0.154185 O\n0.003761 0.783262 0.820396 O\n0.997253 0.782063 0.483827 O\n0.278916 0.420916 0.416697 O\n0.279349 0.415878 0.085121 O\n0.284161 0.431646 0.757602 O\n0.220651 0.584122 0.248212 O\n0.215839 0.568354 0.575731 O\n0.221084 0.579084 0.916637 O\n0.492686 0.222104 0.318636 O\n0.500810 0.204716 0.179148 O\n0.502747 0.217937 0.849507 O\n0.496239 0.216738 0.512937 O\n0.518401 0.187275 0.653416 O\n0.498171 0.223197 0.986235 O\n0.280108 0.725173 0.347797 O\n0.288908 0.719901 0.015057 O\n0.295507 0.711666 0.153605 O\n0.275071 0.722800 0.484585 O\n0.289495 0.729717 0.680139 O\n0.284610 0.719893 0.821223 O\n0.699344 0.079144 0.749070 O\n0.707862 0.079317 0.083762 O\n0.701431 0.077438 0.416137 O\n0.300656 0.920856 0.249070 O\n0.292138 0.920683 0.583762 O\n0.298569 0.922562 0.916137 O\n0.715390 0.280107 0.321223 O\n0.710505 0.270283 0.180139 O\n0.711092 0.280099 0.515057 O\n0.704493 0.288334 0.653605 O\n0.719892 0.274827 0.847797 O\n0.724929 0.277200 0.984585 O\n0.503761 0.783262 0.012937 O\n0.481599 0.812725 0.153416 O\n0.497253 0.782063 0.349507 O\n0.499190 0.795284 0.679148 O\n0.507314 0.777896 0.818636 O\n0.501829 0.776803 0.486235 O\n0.778916 0.420916 0.416637 O\n0.779349 0.415878 0.748212 O\n0.784161 0.431646 0.075731 O\n0.720651 0.584122 0.585121 O\n0.715839 0.568354 0.257602 O\n0.721084 0.579084 0.916697 O\n0.998171 0.223197 0.847099 O\n0.996239 0.216738 0.320396 O\n0.018401 0.187275 0.179917 O\n0.992686 0.222104 0.514697 O\n1.000810 0.204716 0.654185 O\n0.002747 0.217937 0.983827 O\n0.780108 0.725173 0.485537 O\n0.775071 0.722800 0.348749 O\n0.784610 0.719893 0.012110 O\n0.789495 0.729717 0.153194 O\n0.795507 0.711666 0.679728 O\n0.788908 0.719901 0.818276 O\n0.800656 0.920856 0.584263 O\n0.792138 0.920683 0.249571 O\n0.798569 0.922562 0.917197 O\n",
"nsites": 118,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.369748241303602,
"density_atomic": 0.07949007769452085,
"volume": 1484.4620035908406,
"volume_molar": 7.575965371606498,
"formula_full": "La24 Mn22 O72",
"formula_reduced": "La12Mn11O36",
"formula_anonymous": "A11B12C36",
"energy": -1029.41196426,
"energy_per_atom": -8.723830205593222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -943.25196426,
"band_gap": 0.1360000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 81.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.986000Z",
"spacegroup": 14
},
{
"id": "mp-1173416",
"created_at": "2022-09-04T14:39:30.357967Z",
"structure_string": "Sr24 Ru22 O72\n1.0\n23.482401 0.000000 0.000000\n0.000000 8.054280 0.000000\n0.000000 7.896259 8.065942\nSr Ru O\n24 22 72\ndirect\n0.080500 0.513854 0.246083 Sr\n0.749798 0.502557 0.248392 Sr\n0.419003 0.511196 0.245848 Sr\n0.753736 0.983891 0.257857 Sr\n0.081036 0.992454 0.254515 Sr\n0.419561 0.013252 0.244681 Sr\n0.918964 0.007546 0.745485 Sr\n0.580439 0.986748 0.755319 Sr\n0.246264 0.016109 0.742143 Sr\n0.750202 0.502557 0.748392 Sr\n0.419500 0.513854 0.746083 Sr\n0.080997 0.511196 0.745848 Sr\n0.580997 0.488804 0.754152 Sr\n0.919500 0.486146 0.753917 Sr\n0.250202 0.497443 0.751608 Sr\n0.080439 0.013252 0.744681 Sr\n0.746264 0.983891 0.757857 Sr\n0.418964 0.992454 0.754515 Sr\n0.919561 0.986748 0.255319 Sr\n0.581036 0.007546 0.245485 Sr\n0.253736 0.016109 0.242143 Sr\n0.580500 0.486146 0.253917 Sr\n0.919003 0.488804 0.254152 Sr\n0.249798 0.497443 0.251608 Sr\n0.000000 0.000000 0.500000 Ru\n0.666092 0.998188 0.499474 Ru\n0.333908 0.001812 0.500526 Ru\n0.165824 0.002296 0.499062 Ru\n0.834176 0.997704 0.500938 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.165058 0.498201 0.001502 Ru\n0.834942 0.501799 0.998498 Ru\n0.327945 0.513523 0.994488 Ru\n0.672055 0.486477 0.005512 Ru\n0.334176 0.002296 0.999062 Ru\n0.000000 0.000000 0.000000 Ru\n0.665824 0.997704 0.000938 Ru\n0.166092 0.001812 0.000526 Ru\n0.833908 0.998188 0.999474 Ru\n0.500000 0.000000 0.000000 Ru\n0.665058 0.501799 0.498498 Ru\n0.334942 0.498201 0.501502 Ru\n0.172055 0.513523 0.494488 Ru\n0.827945 0.486477 0.505512 Ru\n0.500000 0.500000 0.500000 Ru\n0.083778 0.089653 0.458228 O\n0.750024 0.070397 0.465287 O\n0.415993 0.085361 0.462295 O\n0.015839 0.746913 0.001963 O\n0.816953 0.748239 0.000121 O\n0.674038 0.741159 0.002821 O\n0.484816 0.777633 0.997765 O\n0.151390 0.752885 0.000474 O\n0.348709 0.749317 0.001359 O\n0.984671 0.246017 0.248661 O\n0.848012 0.244143 0.252083 O\n0.327655 0.256060 0.245546 O\n0.651916 0.249433 0.248422 O\n0.182463 0.249073 0.249872 O\n0.511668 0.215811 0.274475 O\n0.082572 0.423035 0.038110 O\n0.753391 0.408410 0.044381 O\n0.526308 0.530436 0.987378 O\n0.473692 0.469564 0.012622 O\n0.917428 0.576965 0.961890 O\n0.246609 0.591590 0.955619 O\n0.015329 0.753983 0.751339 O\n0.817537 0.750927 0.750128 O\n0.488332 0.784189 0.725525 O\n0.151988 0.755857 0.747917 O\n0.672345 0.743940 0.754454 O\n0.348084 0.750567 0.751578 O\n0.984161 0.253087 0.998037 O\n0.183047 0.251761 0.999879 O\n0.848610 0.247115 0.999526 O\n0.651291 0.250683 0.998641 O\n0.515184 0.222367 0.002235 O\n0.325962 0.258841 0.997179 O\n0.749976 0.070397 0.965287 O\n0.416222 0.089653 0.958228 O\n0.084007 0.085361 0.962295 O\n0.916222 0.910347 0.541772 O\n0.584007 0.914639 0.537705 O\n0.249976 0.929603 0.534713 O\n0.015184 0.777633 0.497765 O\n0.825962 0.741159 0.502821 O\n0.484161 0.746913 0.501963 O\n0.151291 0.749317 0.501359 O\n0.683047 0.748239 0.500121 O\n0.348610 0.752885 0.500474 O\n0.172345 0.256060 0.745546 O\n0.988332 0.215811 0.774475 O\n0.848084 0.249433 0.748422 O\n0.515329 0.246017 0.748661 O\n0.317537 0.249073 0.749872 O\n0.651988 0.244143 0.752083 O\n0.973692 0.530436 0.487378 O\n0.746609 0.408410 0.544381 O\n0.417428 0.423035 0.538110 O\n0.582572 0.576965 0.461890 O\n0.026308 0.469564 0.512622 O\n0.253391 0.591590 0.455619 O\n0.827655 0.743940 0.254454 O\n0.011668 0.784189 0.225525 O\n0.682463 0.750927 0.250128 O\n0.484671 0.753983 0.251339 O\n0.348012 0.755857 0.247917 O\n0.151916 0.750567 0.251578 O\n0.174038 0.258841 0.497179 O\n0.984816 0.222367 0.502235 O\n0.651390 0.247115 0.499526 O\n0.848709 0.250683 0.498641 O\n0.515839 0.253087 0.498037 O\n0.316953 0.251761 0.499879 O\n0.915993 0.914639 0.037705 O\n0.583778 0.910347 0.041772 O\n0.250024 0.929603 0.034713 O\n",
"nsites": 118,
"nelements": 3,
"elements": [
"Sr",
"Ru",
"O"
],
"chemical_system": "O-Ru-Sr",
"density": 5.963162972404278,
"density_atomic": 0.077349531766996,
"volume": 1525.5425250078763,
"volume_molar": 7.785620187256993,
"formula_full": "Sr24 Ru22 O72",
"formula_reduced": "Sr12Ru11O36",
"formula_anonymous": "A11B12C36",
"energy": -807.26818607,
"energy_per_atom": -6.841255814152542,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -795.67618607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2584635,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.872000Z",
"spacegroup": 14
}
]
}