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_theoretical&page=12154",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12152",
"results": [
{
"id": "mp-767820",
"created_at": "2022-09-04T14:48:13.483312Z",
"structure_string": "Li4 V8 O13 F3\n1.0\n6.000802 0.000000 0.000000\n-2.845101 5.283679 0.000000\n-2.918370 -1.707094 9.960589\nLi V O F\n4 8 13 3\ndirect\n0.122974 0.328561 0.942109 Li\n0.883890 0.161800 0.557388 Li\n0.109839 0.833064 0.445850 Li\n0.889776 0.669011 0.057321 Li\n0.481698 0.241229 0.761090 V\n0.505455 0.494688 0.501068 V\n0.001094 0.752092 0.755501 V\n0.488717 0.007817 0.995872 V\n0.498241 0.249318 0.249411 V\n0.498978 0.748245 0.750356 V\n0.997493 0.248963 0.249511 V\n0.498090 0.749774 0.249216 V\n0.249400 0.116905 0.866151 O\n0.707249 0.123688 0.862626 O\n0.730482 0.606001 0.854825 O\n0.261275 0.162391 0.370481 O\n0.269712 0.666948 0.871698 O\n0.705153 0.609359 0.371182 O\n0.262203 0.887275 0.649531 O\n0.738049 0.109485 0.352951 O\n0.299774 0.374842 0.634836 O\n0.736413 0.337950 0.129378 O\n0.731284 0.827531 0.629631 O\n0.258614 0.389593 0.147693 O\n0.292759 0.890859 0.128231 O\n0.748839 0.372620 0.629296 F\n0.249184 0.619710 0.375544 F\n0.748340 0.879748 0.125635 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.682071287820607,
"density_atomic": 0.08865991055111302,
"volume": 315.81353766263743,
"volume_molar": 6.7924056347070145,
"formula_full": "Li4 V8 O13 F3",
"formula_reduced": "Li4V8O13F3",
"formula_anonymous": "A3B4C8D13",
"energy": -223.0528009,
"energy_per_atom": -7.9661714607142855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.1358009,
"band_gap": 0.6770999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.589000Z",
"spacegroup": 1
},
{
"id": "mp-1218575",
"created_at": "2022-09-04T14:48:12.471498Z",
"structure_string": "Sr10 Ti8 Fe2 O30\n1.0\n-7.851435 3.982018 0.003753\n0.003639 -3.982246 -7.850685\n0.000340 -7.959633 3.922893\nSr Ti Fe O\n10 8 2 30\ndirect\n0.999955 0.400031 0.799996 Sr\n0.500033 0.899989 0.800025 Sr\n0.000832 0.200730 0.403260 Sr\n0.500832 0.700713 0.403278 Sr\n0.499166 0.099258 0.196726 Sr\n0.999158 0.599285 0.196685 Sr\n0.500219 0.302578 0.605477 Sr\n0.000194 0.802524 0.605485 Sr\n0.499819 0.497476 0.994528 Sr\n0.999789 0.997411 0.994536 Sr\n0.753435 0.249099 0.004713 Ti\n0.253494 0.749115 0.004769 Ti\n0.746564 0.050904 0.595273 Ti\n0.246499 0.550882 0.595228 Ti\n0.752389 0.846643 0.197883 Ti\n0.252331 0.346619 0.197833 Ti\n0.747608 0.453356 0.402108 Ti\n0.247677 0.953372 0.402170 Ti\n0.749983 0.650014 0.799981 Fe\n0.249988 0.150002 0.799980 Fe\n0.750005 0.150000 0.800010 O\n0.250006 0.649998 0.800009 O\n0.250007 0.149991 0.300006 O\n0.750006 0.649999 0.300000 O\n0.500036 0.399989 0.299980 O\n0.999976 0.900000 0.300026 O\n0.752850 0.949404 0.404243 O\n0.252894 0.449414 0.404250 O\n0.747159 0.350591 0.195762 O\n0.247120 0.850574 0.195757 O\n0.751694 0.545231 0.593988 O\n0.251699 0.045229 0.593953 O\n0.248307 0.254773 0.006063 O\n0.748299 0.754774 0.006005 O\n0.751964 0.246880 0.498681 O\n0.251983 0.746896 0.498729 O\n0.748043 0.053124 0.101331 O\n0.248025 0.553106 0.101276 O\n0.502530 0.997523 0.498639 O\n0.002512 0.497497 0.498618 O\n0.497492 0.802502 0.101391 O\n0.997469 0.302474 0.101366 O\n0.251339 0.346183 0.702835 O\n0.751315 0.846200 0.702795 O\n0.748669 0.453811 0.897192 O\n0.248658 0.953823 0.897171 O\n0.005546 0.100228 0.702917 O\n0.505564 0.600229 0.702931 O\n0.994418 0.699779 0.897055 O\n0.494453 0.199776 0.897089 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Sr",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Ti",
"density": 5.011871020984148,
"density_atomic": 0.0815378817515425,
"volume": 613.2119074708992,
"volume_molar": 7.385696844995701,
"formula_full": "Sr10 Ti8 Fe2 O30",
"formula_reduced": "Sr5Ti4FeO15",
"formula_anonymous": "AB4C5D15",
"energy": -409.13847196,
"energy_per_atom": -8.1827694392,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -384.01647196,
"band_gap": 0.2471000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.59e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.055000Z",
"spacegroup": 12
},
{
"id": "mp-1097121",
"created_at": "2022-09-04T14:48:13.488858Z",
"structure_string": "Cr1 Si1 Os2\n1.0\n-4.473877 5.117683 7.130879\n4.473877 -5.117683 7.130879\n4.473877 5.117683 -7.130879\nCr Si Os\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Si\n0.000000 0.253025 0.253025 Os\n0.000000 0.746975 0.746975 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cr",
"Si",
"Os"
],
"chemical_system": "Cr-Os-Si",
"density": 1.1710015858021028,
"density_atomic": 0.006124907180867467,
"volume": 653.0711212236661,
"volume_molar": 98.32215545749851,
"formula_full": "Cr1 Si1 Os2",
"formula_reduced": "CrSiOs2",
"formula_anonymous": "ABC2",
"energy": -22.83584795,
"energy_per_atom": -5.7089619875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.90684795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.69e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.228000Z",
"spacegroup": 71
},
{
"id": "mp-705842",
"created_at": "2022-09-04T14:48:12.477185Z",
"structure_string": "Fe9 Cu3 O16\n1.0\n4.939590 0.031224 3.440274\n-0.014735 6.119943 10.395940\n-0.027551 0.062013 10.360321\nFe Cu O\n9 3 16\ndirect\n0.008234 0.005104 0.995680 Fe\n0.245403 0.996651 0.250348 Fe\n0.004597 0.503349 0.999652 Fe\n0.120281 0.996673 0.631851 Fe\n0.241766 0.494896 0.254320 Fe\n0.625000 0.250000 0.125000 Fe\n0.129719 0.503327 0.618149 Fe\n0.625000 0.250000 0.625000 Fe\n0.625000 0.750000 0.625000 Fe\n0.623189 0.997335 0.630261 Cu\n0.625000 0.750000 0.125000 Cu\n0.626811 0.502665 0.619739 Cu\n0.384087 0.001289 0.380541 O\n0.378411 0.237377 0.376244 O\n0.852740 0.998908 0.378783 O\n0.371356 0.488121 0.395336 O\n0.366168 0.736017 0.389792 O\n0.374008 0.258731 0.857732 O\n0.875992 0.241269 0.392268 O\n0.856231 0.494577 0.383033 O\n0.397260 0.501092 0.871217 O\n0.374725 0.757647 0.857679 O\n0.871589 0.262623 0.873756 O\n0.875275 0.742353 0.392321 O\n0.865913 0.498711 0.869459 O\n0.393769 0.005423 0.866967 O\n0.883832 0.763983 0.860208 O\n0.878644 0.011879 0.854664 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-O",
"density": 5.075132678894285,
"density_atomic": 0.09015365184148584,
"volume": 310.58087418612246,
"volume_molar": 6.679863363259571,
"formula_full": "Fe9 Cu3 O16",
"formula_reduced": "Fe9Cu3O16",
"formula_anonymous": "A3B9C16",
"energy": -207.42882716,
"energy_per_atom": -7.408172398571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -176.13282716,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.9992612,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.016000Z",
"spacegroup": 2
},
{
"id": "mp-1237975",
"created_at": "2022-09-04T14:48:12.481316Z",
"structure_string": "Li3 Ir1 F6\n1.0\n-2.634684 -4.358811 2.211845\n-3.174065 4.760473 -1.748956\n0.850469 2.848878 -6.343030\nLi Ir F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Ir\n0.979052 0.395797 0.771204 F\n0.020948 0.604203 0.228796 F\n0.859729 0.840124 0.727630 F\n0.140271 0.159876 0.272370 F\n0.483138 0.869192 0.852617 F\n0.516862 0.130808 0.147383 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Ir",
"F"
],
"chemical_system": "F-Ir-Li",
"density": 4.122937348058526,
"density_atomic": 0.07592232283463954,
"volume": 131.71356758644248,
"volume_molar": 7.931976440073301,
"formula_full": "Li3 Ir1 F6",
"formula_reduced": "Li3IrF6",
"formula_anonymous": "AB3C6",
"energy": -50.77892946,
"energy_per_atom": -5.077892946,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.00692946,
"band_gap": 2.0124,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.01e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.424000Z",
"spacegroup": 2
},
{
"id": "mp-776476",
"created_at": "2022-09-04T14:48:12.484081Z",
"structure_string": "Cd4 Fe4 O12\n1.0\n5.363036 -0.002466 -0.000698\n-0.002498 5.450160 -0.000112\n-0.001000 -0.000159 7.669738\nCd Fe O\n4 4 12\ndirect\n0.009298 0.957701 0.749971 Cd\n0.490568 0.457633 0.750016 Cd\n0.509429 0.542361 0.250002 Cd\n0.990701 0.042302 0.250013 Cd\n0.000021 0.500003 0.999993 Fe\n0.000000 0.500005 0.499997 Fe\n0.500008 0.000006 0.000010 Fe\n0.499998 0.999994 0.500010 Fe\n0.092017 0.468478 0.249960 O\n0.200230 0.207024 0.548204 O\n0.200581 0.206662 0.951772 O\n0.297339 0.704500 0.548181 O\n0.297657 0.704806 0.951828 O\n0.409187 0.968823 0.250003 O\n0.590817 0.031182 0.749999 O\n0.702324 0.295197 0.048235 O\n0.702668 0.295504 0.451836 O\n0.799398 0.793319 0.048161 O\n0.799775 0.792986 0.451773 O\n0.907983 0.531515 0.750034 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cd",
"Fe",
"O"
],
"chemical_system": "Cd-Fe-O",
"density": 6.407273253808278,
"density_atomic": 0.08921329952331791,
"volume": 224.18182162147863,
"volume_molar": 6.750272428188779,
"formula_full": "Cd4 Fe4 O12",
"formula_reduced": "CdFeO3",
"formula_anonymous": "ABC3",
"energy": -123.41602138,
"energy_per_atom": -6.170801069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -106.14802138,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9991066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.738000Z",
"spacegroup": 62
},
{
"id": "mp-1218523",
"created_at": "2022-09-04T14:48:13.492263Z",
"structure_string": "Sr8 Ca2 Fe10 O30\n1.0\n-7.808916 -0.001025 -0.000931\n-3.905028 -7.800673 3.903048\n0.001457 3.895139 7.797157\nSr Ca Fe O\n8 2 10 30\ndirect\n0.400216 0.199735 0.399342 Sr\n0.900051 0.199742 0.399361 Sr\n0.300474 0.399137 0.800429 Sr\n0.800341 0.399222 0.800420 Sr\n0.199856 0.600343 0.199669 Sr\n0.699769 0.600420 0.199636 Sr\n0.099822 0.800446 0.600668 Sr\n0.599740 0.800468 0.600718 Sr\n0.499920 0.000237 0.999831 Ca\n0.999859 0.000238 0.999851 Ca\n0.999963 0.499979 0.500018 Fe\n0.499969 0.500061 0.500088 Fe\n0.899224 0.701659 0.900578 Fe\n0.399055 0.701594 0.900749 Fe\n0.799765 0.900509 0.298334 Fe\n0.299764 0.900645 0.298414 Fe\n0.200320 0.099362 0.701545 Fe\n0.700230 0.099376 0.701642 Fe\n0.100737 0.298435 0.099406 Fe\n0.600854 0.298418 0.099367 Fe\n0.249922 0.500054 0.500017 O\n0.750005 0.500069 0.500075 O\n0.249991 0.000041 0.499962 O\n0.750028 0.999941 0.499986 O\n0.000015 0.499990 0.999991 O\n0.500004 0.499978 0.999994 O\n0.147699 0.704652 0.901819 O\n0.647660 0.704666 0.901758 O\n0.049155 0.901732 0.295242 O\n0.549166 0.901722 0.295225 O\n0.450871 0.098221 0.704669 O\n0.950887 0.098207 0.704650 O\n0.352352 0.295323 0.098298 O\n0.852314 0.295334 0.098234 O\n0.050834 0.398286 0.299288 O\n0.550864 0.398364 0.299303 O\n0.949165 0.601725 0.700762 O\n0.449091 0.601715 0.700756 O\n0.899696 0.700611 0.398277 O\n0.399635 0.700708 0.398303 O\n0.100308 0.299378 0.601720 O\n0.600344 0.299345 0.601696 O\n0.848215 0.803581 0.097776 O\n0.348188 0.803619 0.097834 O\n0.151818 0.196373 0.902153 O\n0.651823 0.196356 0.902170 O\n0.799008 0.902083 0.803683 O\n0.298946 0.902086 0.803644 O\n0.201016 0.097898 0.196305 O\n0.701052 0.097918 0.196342 O\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Sr",
"density": 5.089466756757173,
"density_atomic": 0.08422279932467894,
"volume": 593.6634783088837,
"volume_molar": 7.150250060894609,
"formula_full": "Sr8 Ca2 Fe10 O30",
"formula_reduced": "Sr4Ca(FeO3)5",
"formula_anonymous": "AB4C5D15",
"energy": -361.30002795,
"energy_per_atom": -7.226000559,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.13002795,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 42.5919438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:35.050000Z",
"spacegroup": 83
},
{
"id": "mp-1214071",
"created_at": "2022-09-04T14:48:12.569571Z",
"structure_string": "Co4 Br8 O48\n1.0\n9.672078 0.000000 0.000000\n0.000000 9.672078 0.000000\n0.000000 0.000000 9.672078\nCo Br O\n4 8 48\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.261796 0.261796 0.261796 Br\n0.738204 0.738204 0.738204 Br\n0.238204 0.738204 0.761796 Br\n0.738204 0.761796 0.238204 Br\n0.761796 0.261796 0.238204 Br\n0.261796 0.238204 0.761796 Br\n0.761796 0.238204 0.738204 Br\n0.238204 0.761796 0.261796 Br\n0.126565 0.345712 0.187849 O\n0.873435 0.654288 0.812151 O\n0.373435 0.654288 0.687849 O\n0.873435 0.845712 0.312151 O\n0.187849 0.126565 0.345712 O\n0.626565 0.345712 0.312151 O\n0.126565 0.154288 0.687849 O\n0.812151 0.873435 0.654288 O\n0.626565 0.154288 0.812151 O\n0.687849 0.373435 0.654288 O\n0.373435 0.845712 0.187849 O\n0.312151 0.626565 0.345712 O\n0.312151 0.873435 0.845712 O\n0.687849 0.126565 0.154288 O\n0.812151 0.626565 0.154288 O\n0.187849 0.373435 0.845712 O\n0.345712 0.187849 0.126565 O\n0.654288 0.812151 0.873435 O\n0.845712 0.312151 0.873435 O\n0.154288 0.687849 0.126565 O\n0.154288 0.812151 0.626565 O\n0.845712 0.187849 0.373435 O\n0.654288 0.687849 0.373435 O\n0.345712 0.312151 0.626565 O\n0.176334 0.452407 0.467956 O\n0.823666 0.547593 0.532044 O\n0.323666 0.547593 0.967956 O\n0.823666 0.952407 0.032044 O\n0.467956 0.176334 0.452407 O\n0.676334 0.452407 0.032044 O\n0.176334 0.047593 0.967956 O\n0.532044 0.823666 0.547593 O\n0.676334 0.047593 0.532044 O\n0.967956 0.323666 0.547593 O\n0.323666 0.952407 0.467956 O\n0.032044 0.676334 0.452407 O\n0.032044 0.823666 0.952407 O\n0.967956 0.176334 0.047593 O\n0.532044 0.676334 0.047593 O\n0.467956 0.323666 0.952407 O\n0.452407 0.467956 0.176334 O\n0.547593 0.532044 0.823666 O\n0.952407 0.032044 0.823666 O\n0.047593 0.967956 0.176334 O\n0.047593 0.532044 0.676334 O\n0.952407 0.467956 0.323666 O\n0.547593 0.967956 0.323666 O\n0.452407 0.032044 0.676334 O\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Co",
"Br",
"O"
],
"chemical_system": "Br-Co-O",
"density": 3.015160031314892,
"density_atomic": 0.06631196230340955,
"volume": 904.8141227591901,
"volume_molar": 9.081530014819604,
"formula_full": "Co4 Br8 O48",
"formula_reduced": "Co(BrO6)2",
"formula_anonymous": "AB2C12",
"energy": -267.43164262,
"energy_per_atom": -4.457194043666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.90364262,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.0072646,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.144000Z",
"spacegroup": 205
},
{
"id": "mp-1046286",
"created_at": "2022-09-04T14:48:13.501234Z",
"structure_string": "Ca4 Ta4 W2 O16\n1.0\n3.185721 9.609050 0.000000\n-3.185721 9.609050 0.000000\n0.000000 0.274065 5.521838\nCa Ta W O\n4 4 2 16\ndirect\n0.878114 0.546012 0.516838 Ca\n0.453988 0.121886 0.483162 Ca\n0.120300 0.474819 0.988056 Ca\n0.525181 0.879700 0.011944 Ca\n0.016859 0.758983 0.507756 Ta\n0.241017 0.983141 0.492244 Ta\n0.975535 0.256130 0.013794 Ta\n0.743870 0.024465 0.986206 Ta\n0.635213 0.364787 0.500000 W\n0.368248 0.631752 0.000000 W\n0.077090 0.772235 0.854805 O\n0.227765 0.922910 0.145195 O\n0.943755 0.187358 0.673801 O\n0.812642 0.056245 0.326199 O\n0.306773 0.582685 0.353451 O\n0.417315 0.693227 0.646549 O\n0.690411 0.425440 0.153362 O\n0.574560 0.309589 0.846638 O\n0.881108 0.766522 0.233795 O\n0.233478 0.118892 0.766205 O\n0.469799 0.153058 0.080185 O\n0.846942 0.530201 0.919815 O\n0.523968 0.845855 0.416294 O\n0.154145 0.476032 0.583706 O\n0.755748 0.877651 0.728040 O\n0.122349 0.244252 0.271960 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Ca",
"Ta",
"W",
"O"
],
"chemical_system": "Ca-O-Ta-W",
"density": 7.405996050909242,
"density_atomic": 0.07690799680709437,
"volume": 338.06627502228264,
"volume_molar": 7.830318055357916,
"formula_full": "Ca4 Ta4 W2 O16",
"formula_reduced": "Ca2Ta2WO8",
"formula_anonymous": "AB2C2D8",
"energy": -236.40568974,
"energy_per_atom": -9.092526528461539,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.53768974,
"band_gap": 0.1747000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.003465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:37.029000Z",
"spacegroup": 5
},
{
"id": "mp-1235591",
"created_at": "2022-09-04T14:48:12.495310Z",
"structure_string": "Li1 Yb1 Nb1 O3\n1.0\n4.005476 0.000000 0.000000\n0.000000 4.729168 0.000000\n0.000000 0.000000 4.005476\nLi Yb Nb O\n1 1 1 3\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Yb\n0.499999 0.499999 0.499999 Nb\n0.499999 0.499999 0.000000 O\n0.499999 0.000000 0.499999 O\n0.000000 0.499999 0.499999 O\n",
"nsites": 6,
"nelements": 4,
"elements": [
"Li",
"Yb",
"Nb",
"O"
],
"chemical_system": "Li-Nb-O-Yb",
"density": 7.022735126093319,
"density_atomic": 0.07907846678086095,
"volume": 75.87400520329963,
"volume_molar": 7.615398989320713,
"formula_full": "Li1 Yb1 Nb1 O3",
"formula_reduced": "LiYbNbO3",
"formula_anonymous": "ABCD3",
"energy": -41.32617468,
"energy_per_atom": -6.8876957800000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.26517468,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0089624,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.631000Z",
"spacegroup": 123
},
{
"id": "mp-1093761",
"created_at": "2022-09-04T14:48:12.502525Z",
"structure_string": "Sc2 Os1 Ru1\n1.0\n-4.718211 5.506939 7.775996\n4.718211 -5.506939 7.775996\n4.718211 5.506939 -7.775996\nSc Os Ru\n2 1 1\ndirect\n0.000000 0.248369 0.248369 Sc\n0.000000 0.751631 0.751631 Sc\n0.000000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sc",
"Os",
"Ru"
],
"chemical_system": "Os-Ru-Sc",
"density": 0.7832705819244249,
"density_atomic": 0.00494944322518819,
"volume": 808.1717110408738,
"volume_molar": 121.6730950534547,
"formula_full": "Sc2 Os1 Ru1",
"formula_reduced": "Sc2OsRu",
"formula_anonymous": "ABC2",
"energy": -21.54869369,
"energy_per_atom": -5.3871734225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.54869369,
"band_gap": 0.0306000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0113588,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:36.873000Z",
"spacegroup": 71
},
{
"id": "mp-1097708",
"created_at": "2022-09-04T14:48:12.508870Z",
"structure_string": "Fe65 B6 N6\n1.0\n8.697771 -0.065852 -0.000327\n-3.346578 3.488249 0.000130\n-0.001109 0.000038 29.993583\nFe B N\n65 6 6\ndirect\n0.221948 0.820040 0.000011 Fe\n0.222202 0.821103 0.131149 Fe\n0.021919 0.020067 0.000022 Fe\n0.022165 0.020772 0.131099 Fe\n0.421943 0.620046 0.000029 Fe\n0.422077 0.620557 0.131158 Fe\n0.621956 0.419991 0.000004 Fe\n0.622177 0.420917 0.131097 Fe\n0.821962 0.220064 0.000026 Fe\n0.822182 0.220895 0.131111 Fe\n0.521903 0.020044 0.065604 Fe\n0.523426 0.024879 0.196112 Fe\n0.321936 0.220110 0.065576 Fe\n0.323018 0.222784 0.196233 Fe\n0.721913 0.820086 0.065597 Fe\n0.722968 0.822729 0.196133 Fe\n0.921972 0.620066 0.065575 Fe\n0.923276 0.624128 0.196117 Fe\n0.121989 0.420158 0.065612 Fe\n0.123124 0.422818 0.196152 Fe\n0.224602 0.825402 0.261686 Fe\n0.026633 0.030262 0.261819 Fe\n0.426549 0.631548 0.261482 Fe\n0.625662 0.429095 0.261898 Fe\n0.825760 0.228616 0.261379 Fe\n0.526659 0.029608 0.326131 Fe\n0.329208 0.234314 0.324930 Fe\n0.732637 0.840729 0.325862 Fe\n0.926077 0.630188 0.325646 Fe\n0.128414 0.434940 0.326686 Fe\n0.224586 0.825988 0.606954 Fe\n0.026681 0.031037 0.606920 Fe\n0.426462 0.631485 0.607111 Fe\n0.625448 0.429023 0.606868 Fe\n0.825720 0.228887 0.607129 Fe\n0.527040 0.030332 0.542485 Fe\n0.328670 0.234406 0.543472 Fe\n0.731294 0.839399 0.542807 Fe\n0.926763 0.632548 0.543000 Fe\n0.128952 0.436438 0.541998 Fe\n0.222182 0.820999 0.737803 Fe\n0.221969 0.820030 0.868939 Fe\n0.022202 0.020769 0.737833 Fe\n0.021944 0.020080 0.868936 Fe\n0.422085 0.620632 0.737801 Fe\n0.421955 0.620041 0.868925 Fe\n0.622177 0.420940 0.737838 Fe\n0.621938 0.419990 0.868944 Fe\n0.822170 0.220800 0.737838 Fe\n0.821938 0.220014 0.868929 Fe\n0.523310 0.024269 0.672704 Fe\n0.521903 0.019975 0.803382 Fe\n0.323070 0.222953 0.672563 Fe\n0.321992 0.220166 0.803402 Fe\n0.723064 0.823269 0.672665 Fe\n0.721930 0.820118 0.803390 Fe\n0.923091 0.623749 0.672658 Fe\n0.921964 0.620058 0.803403 Fe\n0.123102 0.423115 0.672675 Fe\n0.121995 0.420134 0.803372 Fe\n0.521917 0.019997 0.934463 Fe\n0.321923 0.220015 0.934462 Fe\n0.721929 0.820060 0.934466 Fe\n0.921994 0.620029 0.934467 Fe\n0.122012 0.420137 0.934469 Fe\n0.472972 0.087754 0.434544 B\n0.473080 0.587659 0.434588 B\n0.806426 0.253908 0.434557 B\n0.806384 0.753822 0.434574 B\n0.139750 0.420203 0.434569 B\n0.139782 0.920201 0.434643 B\n0.250351 0.808710 0.434590 N\n0.250411 0.308810 0.434648 N\n0.583587 0.976480 0.434510 N\n0.583653 0.476469 0.434568 N\n0.916987 0.142349 0.434565 N\n0.917025 0.642416 0.434626 N\n",
"nsites": 77,
"nelements": 3,
"elements": [
"Fe",
"B",
"N"
],
"chemical_system": "B-Fe-N",
"density": 6.945905435462636,
"density_atomic": 0.08523402578658314,
"volume": 903.3950853477195,
"volume_molar": 7.065418656956078,
"formula_full": "Fe65 B6 N6",
"formula_reduced": "Fe65(BN)6",
"formula_anonymous": "A6B6C65",
"energy": -645.5814144300001,
"energy_per_atom": -8.384174213376625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.41541443,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 152.7910772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:38.404000Z",
"spacegroup": 6
}
]
}