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=-nelements&page=10250",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=10248",
"results": [
{
"id": "mp-1199053",
"created_at": "2022-09-04T14:43:51.262017Z",
"structure_string": "La8 Tm8 S24\n1.0\n4.001904 0.000000 0.000000\n0.000000 11.066308 0.000000\n0.000000 4.304102 21.197087\nLa Tm S\n8 8 24\ndirect\n0.250000 0.301867 0.764858 La\n0.750000 0.698133 0.235142 La\n0.250000 0.907616 0.863969 La\n0.750000 0.092384 0.136031 La\n0.250000 0.691303 0.732064 La\n0.750000 0.308697 0.267936 La\n0.250000 0.799833 0.535406 La\n0.750000 0.200167 0.464594 La\n0.250000 0.552213 0.417288 Tm\n0.750000 0.447787 0.582712 Tm\n0.250000 0.971030 0.351014 Tm\n0.750000 0.028970 0.648986 Tm\n0.250000 0.819918 0.047045 Tm\n0.750000 0.180082 0.952955 Tm\n0.250000 0.477344 0.087683 Tm\n0.750000 0.522656 0.912317 Tm\n0.250000 0.086267 0.035547 S\n0.750000 0.913733 0.964453 S\n0.250000 0.204219 0.366202 S\n0.750000 0.795781 0.633798 S\n0.250000 0.745968 0.325754 S\n0.750000 0.254032 0.674246 S\n0.250000 0.634494 0.963821 S\n0.750000 0.365506 0.036179 S\n0.250000 0.506468 0.220945 S\n0.750000 0.493532 0.779055 S\n0.250000 0.252909 0.173810 S\n0.750000 0.747091 0.826190 S\n0.250000 0.875465 0.163303 S\n0.750000 0.124535 0.836697 S\n0.250000 0.357175 0.514533 S\n0.750000 0.642825 0.485467 S\n0.250000 0.058048 0.556853 S\n0.750000 0.941952 0.443147 S\n0.250000 0.964269 0.728131 S\n0.750000 0.035731 0.271869 S\n0.250000 0.545927 0.632967 S\n0.750000 0.454073 0.367033 S\n0.250000 0.342148 0.901430 S\n0.750000 0.657852 0.098570 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"La",
"Tm",
"S"
],
"chemical_system": "La-S-Tm",
"density": 5.717578374077738,
"density_atomic": 0.04261028012116071,
"volume": 938.7406017107028,
"volume_molar": 14.133070101572374,
"formula_full": "La8 Tm8 S24",
"formula_reduced": "LaTmS3",
"formula_anonymous": "ABC3",
"energy": -273.51946961,
"energy_per_atom": -6.83798674025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.44746961,
"band_gap": 0.7541000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0072419,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.514000Z",
"spacegroup": 11
},
{
"id": "mp-1028558",
"created_at": "2022-09-04T14:43:51.348483Z",
"structure_string": "W4 Se2 S6\n1.0\n1.611215 -2.790707 0.000000\n1.611215 2.790707 0.000000\n0.000000 0.000000 38.470523\nW Se S\n4 2 6\ndirect\n0.333333 0.666667 0.092750 W\n0.333333 0.666667 0.469601 W\n0.666667 0.333333 0.280682 W\n0.666667 0.333333 0.659916 W\n0.666667 0.333333 0.424919 Se\n0.666667 0.333333 0.514229 Se\n0.333333 0.666667 0.321189 S\n0.333333 0.666667 0.700432 S\n0.666667 0.333333 0.052234 S\n0.666667 0.333333 0.133266 S\n0.333333 0.666667 0.240145 S\n0.333333 0.666667 0.619386 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"W",
"Se",
"S"
],
"chemical_system": "S-Se-W",
"density": 5.2110004470718785,
"density_atomic": 0.03468609599992762,
"volume": 345.9599489093567,
"volume_molar": 17.361829247121285,
"formula_full": "W4 Se2 S6",
"formula_reduced": "W2SeS3",
"formula_anonymous": "AB2C3",
"energy": -96.52327168,
"energy_per_atom": -8.043605973333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.56127168,
"band_gap": 0.8769,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0019072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.832000Z",
"spacegroup": 156
},
{
"id": "mp-1246405",
"created_at": "2022-09-04T14:43:51.564990Z",
"structure_string": "Sr24 Sb48 N96\n1.0\n19.787323 0.000057 0.000000\n-9.893612 17.136364 0.000000\n0.000000 0.000000 8.905593\nSr Sb N\n24 48 96\ndirect\n0.999983 0.999984 0.323060 Sr\n0.000017 0.000016 0.823060 Sr\n0.329200 0.153359 0.306295 Sr\n0.824160 0.670801 0.306302 Sr\n0.846643 0.175840 0.306294 Sr\n0.670800 0.846641 0.806295 Sr\n0.175840 0.329199 0.806302 Sr\n0.153357 0.824160 0.806294 Sr\n0.129637 0.329741 0.303780 Sr\n0.200100 0.870368 0.303768 Sr\n0.670278 0.799911 0.303752 Sr\n0.870363 0.670259 0.803780 Sr\n0.799900 0.129632 0.803768 Sr\n0.329722 0.200089 0.803752 Sr\n0.666655 0.333339 0.321725 Sr\n0.333345 0.666661 0.821725 Sr\n0.666670 0.333337 0.815304 Sr\n0.333330 0.666663 0.315304 Sr\n0.475650 0.468826 0.816456 Sr\n0.993171 0.524348 0.816449 Sr\n0.531176 0.006829 0.816456 Sr\n0.524350 0.531174 0.316456 Sr\n0.006829 0.475652 0.316449 Sr\n0.468824 0.993171 0.316456 Sr\n0.986237 0.151612 0.598627 Sb\n0.165371 0.013764 0.598631 Sb\n0.848387 0.834628 0.598631 Sb\n0.013763 0.848388 0.098627 Sb\n0.834629 0.986236 0.098631 Sb\n0.151613 0.165372 0.098631 Sb\n0.161106 0.175603 0.495007 Sb\n0.014493 0.838895 0.495010 Sb\n0.824400 0.985507 0.495024 Sb\n0.838894 0.824397 0.995007 Sb\n0.985507 0.161105 0.995010 Sb\n0.175600 0.014493 0.995024 Sb\n0.338599 0.337730 0.518693 Sb\n0.999128 0.661401 0.518692 Sb\n0.662270 0.000871 0.518693 Sb\n0.661401 0.662270 0.018693 Sb\n0.000872 0.338599 0.018692 Sb\n0.337730 0.999129 0.018693 Sb\n0.325432 0.323342 0.114081 Sb\n0.997913 0.674569 0.114079 Sb\n0.676658 0.002087 0.114079 Sb\n0.674568 0.676658 0.614081 Sb\n0.002087 0.325431 0.614079 Sb\n0.323342 0.997913 0.614079 Sb\n0.504579 0.343178 0.139079 Sb\n0.838599 0.495420 0.139071 Sb\n0.656822 0.161402 0.139069 Sb\n0.495421 0.656822 0.639079 Sb\n0.161401 0.504580 0.639071 Sb\n0.343178 0.838598 0.639069 Sb\n0.516875 0.356822 0.535470 Sb\n0.839944 0.483122 0.535456 Sb\n0.643177 0.160057 0.535459 Sb\n0.483125 0.643178 0.035470 Sb\n0.160056 0.516878 0.035456 Sb\n0.356823 0.839943 0.035459 Sb\n0.309505 0.486521 0.141429 Sb\n0.177019 0.690497 0.141426 Sb\n0.513482 0.822984 0.141437 Sb\n0.690495 0.513479 0.641429 Sb\n0.822981 0.309503 0.641426 Sb\n0.486518 0.177016 0.641437 Sb\n0.322757 0.500936 0.532699 Sb\n0.178178 0.677245 0.532696 Sb\n0.499067 0.821823 0.532701 Sb\n0.677243 0.499064 0.032699 Sb\n0.821822 0.322755 0.032696 Sb\n0.500933 0.178177 0.032701 Sb\n0.606589 0.382495 0.028976 N\n0.775910 0.393412 0.028966 N\n0.617502 0.224089 0.028958 N\n0.393411 0.617505 0.528976 N\n0.224090 0.606588 0.528966 N\n0.382498 0.775911 0.528958 N\n0.203796 0.104689 0.458439 N\n0.900895 0.796230 0.458397 N\n0.895320 0.099106 0.458422 N\n0.796204 0.895311 0.958439 N\n0.099105 0.203770 0.958397 N\n0.104680 0.900894 0.958422 N\n0.057101 0.106061 0.592788 N\n0.048958 0.942899 0.592802 N\n0.893933 0.951042 0.592842 N\n0.942899 0.893939 0.092788 N\n0.951042 0.057101 0.092802 N\n0.106067 0.048958 0.092842 N\n0.263471 0.214424 0.034427 N\n0.950958 0.736532 0.034426 N\n0.785577 0.049042 0.034429 N\n0.736529 0.785576 0.534427 N\n0.049042 0.263468 0.534426 N\n0.214423 0.950958 0.534429 N\n0.234187 0.271436 0.618967 N\n0.037238 0.765810 0.618974 N\n0.728567 0.962758 0.618977 N\n0.765813 0.728564 0.118967 N\n0.962762 0.234190 0.118974 N\n0.271433 0.037242 0.118977 N\n0.559426 0.283132 0.553953 N\n0.723704 0.440573 0.553929 N\n0.716865 0.276297 0.553936 N\n0.440574 0.716868 0.053953 N\n0.276296 0.559427 0.053929 N\n0.283135 0.723703 0.053936 N\n0.133102 0.202210 0.295749 N\n0.069107 0.866914 0.295756 N\n0.797830 0.930893 0.295768 N\n0.866898 0.797790 0.795749 N\n0.930893 0.133086 0.795756 N\n0.202170 0.069107 0.795768 N\n0.411202 0.312555 0.630207 N\n0.901347 0.588795 0.630194 N\n0.687447 0.098653 0.630195 N\n0.588798 0.687445 0.130207 N\n0.098653 0.411205 0.130194 N\n0.312553 0.901347 0.130195 N\n0.390091 0.452281 0.568017 N\n0.062190 0.609912 0.568021 N\n0.547720 0.937811 0.568024 N\n0.609909 0.547719 0.068017 N\n0.937810 0.390088 0.068021 N\n0.452280 0.062189 0.068024 N\n0.430415 0.364215 0.017079 N\n0.933796 0.569589 0.017066 N\n0.635792 0.066202 0.017070 N\n0.569585 0.635785 0.517079 N\n0.066204 0.430411 0.517066 N\n0.364208 0.933798 0.517070 N\n0.539970 0.405985 0.330831 N\n0.866031 0.460045 0.330822 N\n0.594015 0.133970 0.330821 N\n0.460030 0.594015 0.830831 N\n0.133969 0.539955 0.830822 N\n0.405985 0.866030 0.830821 N\n0.271279 0.381247 0.041784 N\n0.109968 0.728720 0.041776 N\n0.618756 0.890030 0.041788 N\n0.728721 0.618753 0.541784 N\n0.890032 0.271280 0.541776 N\n0.381244 0.109970 0.541788 N\n0.877088 0.424768 0.663743 N\n0.547675 0.122906 0.663737 N\n0.575230 0.452322 0.663750 N\n0.122912 0.575232 0.163743 N\n0.452325 0.877094 0.163737 N\n0.424770 0.547678 0.163750 N\n0.260698 0.456160 0.345468 N\n0.195454 0.739303 0.345466 N\n0.543858 0.804554 0.345476 N\n0.739302 0.543840 0.845468 N\n0.804546 0.260697 0.845466 N\n0.456142 0.195446 0.845476 N\n0.340712 0.294833 0.319926 N\n0.954127 0.659303 0.319924 N\n0.705182 0.045867 0.319927 N\n0.659288 0.705167 0.819926 N\n0.045873 0.340697 0.819924 N\n0.294818 0.954133 0.819927 N\n0.238016 0.468913 0.688207 N\n0.230895 0.761987 0.688201 N\n0.531083 0.769103 0.688218 N\n0.761984 0.531087 0.188207 N\n0.769105 0.238013 0.188201 N\n0.468917 0.230897 0.188218 N\n",
"nsites": 168,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"N"
],
"chemical_system": "N-Sb-Sr",
"density": 5.109626563306252,
"density_atomic": 0.05563396263349373,
"volume": 3019.738160784141,
"volume_molar": 10.824576346777151,
"formula_full": "Sr24 Sb48 N96",
"formula_reduced": "Sr(SbN2)2",
"formula_anonymous": "AB2C4",
"energy": -1049.44424559,
"energy_per_atom": -6.246691938035714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.78824559,
"band_gap": 1.1401999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0369577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.535000Z",
"spacegroup": 173
},
{
"id": "mp-1225455",
"created_at": "2022-09-04T14:43:51.740171Z",
"structure_string": "Dy2 Ga3 Co1\n1.0\n2.149806 5.146227 0.000000\n-2.149806 5.146227 0.000000\n0.000000 4.728162 5.236633\nDy Ga Co\n2 3 1\ndirect\n0.456361 0.456361 0.297205 Dy\n0.543559 0.543559 0.707063 Dy\n0.147646 0.147646 0.317756 Ga\n0.178958 0.178958 0.872618 Ga\n0.834946 0.834946 0.097700 Ga\n0.838530 0.838530 0.707658 Co\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Dy",
"Ga",
"Co"
],
"chemical_system": "Co-Dy-Ga",
"density": 8.499791747127654,
"density_atomic": 0.05178224877374953,
"volume": 115.86982300084343,
"volume_molar": 11.62973973245608,
"formula_full": "Dy2 Ga3 Co1",
"formula_reduced": "Dy2Ga3Co",
"formula_anonymous": "AB2C3",
"energy": -28.72720164,
"energy_per_atom": -4.78786694,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.72720164,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001146,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.352000Z",
"spacegroup": 8
},
{
"id": "mp-1220197",
"created_at": "2022-09-04T14:43:51.876996Z",
"structure_string": "Nd1 Al1 Cu4\n1.0\n2.669145 -4.623094 0.000000\n2.669145 4.623094 0.000000\n0.000000 0.000000 4.054759\nNd Al Cu\n1 1 4\ndirect\n0.666667 0.333333 0.000000 Nd\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.000000 Cu\n0.167640 0.335279 0.500000 Cu\n0.664721 0.832360 0.500000 Cu\n0.167640 0.832360 0.500000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Nd",
"density": 7.059181461540607,
"density_atomic": 0.05995857699142959,
"volume": 100.0690860434802,
"volume_molar": 10.043835364639818,
"formula_full": "Nd1 Al1 Cu4",
"formula_reduced": "NdAlCu4",
"formula_anonymous": "ABC4",
"energy": -26.24383427,
"energy_per_atom": -4.373972378333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.24383427,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.00265,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.858000Z",
"spacegroup": 187
},
{
"id": "mp-1246796",
"created_at": "2022-09-04T14:43:51.303332Z",
"structure_string": "Y4 Ni6 N8\n1.0\n5.675564 -0.469886 0.622821\n-4.767246 6.091965 0.000000\n0.590878 0.462389 7.495260\nY Ni N\n4 6 8\ndirect\n0.704891 0.231931 0.631334 Y\n0.295109 0.527040 0.868666 Y\n0.295109 0.768069 0.368666 Y\n0.704891 0.472960 0.131334 Y\n0.244211 0.994721 0.005964 Ni\n0.755789 0.750510 0.494036 Ni\n0.755789 0.005279 0.994036 Ni\n0.244211 0.249490 0.505964 Ni\n0.000000 0.908820 0.750000 Ni\n0.000000 0.091180 0.250000 Ni\n0.209204 0.986016 0.508444 N\n0.790796 0.776812 0.991556 N\n0.790796 0.013984 0.491556 N\n0.209204 0.223188 0.008444 N\n0.726291 0.236401 0.948192 N\n0.273709 0.510110 0.551808 N\n0.273709 0.763599 0.051808 N\n0.726291 0.489890 0.448192 N\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Ni",
"N"
],
"chemical_system": "N-Ni-Y",
"density": 5.702165770776491,
"density_atomic": 0.07539378034791569,
"volume": 238.74648435104794,
"volume_molar": 7.987582970650822,
"formula_full": "Y4 Ni6 N8",
"formula_reduced": "Y2Ni3N4",
"formula_anonymous": "A2B3C4",
"energy": -139.49313053,
"energy_per_atom": -7.7496183627777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.60513053,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.955000Z",
"spacegroup": 15
},
{
"id": "mp-1188613",
"created_at": "2022-09-04T14:43:51.349211Z",
"structure_string": "Mn4 Pb4 O12\n1.0\n10.046976 0.000000 0.000000\n0.000000 5.846058 0.000000\n-0.179422 0.000000 5.402106\nMn Pb O\n4 4 12\ndirect\n0.000000 0.874747 0.750000 Mn\n0.000000 0.125253 0.250000 Mn\n0.000000 0.376125 0.750000 Mn\n0.000000 0.623875 0.250000 Mn\n0.622047 0.750057 0.007236 Pb\n0.377953 0.750057 0.492764 Pb\n0.377953 0.249943 0.992764 Pb\n0.622047 0.249943 0.507236 Pb\n0.903129 0.873249 0.086165 O\n0.096871 0.873249 0.413835 O\n0.096871 0.126751 0.913835 O\n0.903129 0.126751 0.586165 O\n0.904511 0.376592 0.074291 O\n0.095489 0.376592 0.425709 O\n0.095489 0.623408 0.925709 O\n0.904511 0.623408 0.574291 O\n0.500000 0.997710 0.750000 O\n0.500000 0.002290 0.250000 O\n0.500000 0.496289 0.750000 O\n0.500000 0.503711 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mn",
"Pb",
"O"
],
"chemical_system": "Mn-O-Pb",
"density": 6.492321633103095,
"density_atomic": 0.06303306269032057,
"volume": 317.29380021179304,
"volume_molar": 9.553939635753677,
"formula_full": "Mn4 Pb4 O12",
"formula_reduced": "MnPbO3",
"formula_anonymous": "ABC3",
"energy": -143.97599019999998,
"energy_per_atom": -7.198799509999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.0599902,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9701094,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.926000Z",
"spacegroup": 13
},
{
"id": "mp-754847",
"created_at": "2022-09-04T14:43:51.367823Z",
"structure_string": "Fe6 O1 F11\n1.0\n3.418054 4.732549 0.000000\n-3.418054 4.732549 0.000000\n0.000000 2.563693 7.055753\nFe O F\n6 1 11\ndirect\n0.331095 0.331095 0.163208 Fe\n0.663636 0.663636 0.345715 Fe\n0.353675 0.353675 0.665645 Fe\n0.660562 0.660562 0.827997 Fe\n0.003006 0.003006 0.502624 Fe\n0.996606 0.996606 0.998175 Fe\n0.554711 0.554711 0.639015 O\n0.965848 0.363981 0.324863 F\n0.631334 0.041734 0.668628 F\n0.119571 0.119571 0.689833 F\n0.762406 0.762406 0.032398 F\n0.418522 0.418522 0.379323 F\n0.240807 0.240807 0.949535 F\n0.899344 0.899344 0.303877 F\n0.041734 0.631334 0.668628 F\n0.363981 0.965848 0.324863 F\n0.701236 0.291926 0.007836 F\n0.291926 0.701236 0.007836 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.074083431560912,
"density_atomic": 0.0788542492796391,
"volume": 228.26924565811277,
"volume_molar": 7.637052936289856,
"formula_full": "Fe6 O1 F11",
"formula_reduced": "Fe6OF11",
"formula_anonymous": "AB6C11",
"energy": -121.33753831,
"energy_per_atom": -6.740974350555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.03253831,
"band_gap": 1.8698,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.9998121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.454000Z",
"spacegroup": 8
},
{
"id": "mp-1247497",
"created_at": "2022-09-04T14:43:51.391600Z",
"structure_string": "Mg10 Mn2 N8\n1.0\n7.256691 0.000000 0.000000\n0.000000 6.730502 0.000000\n0.000000 0.000000 5.175798\nMg Mn N\n10 2 8\ndirect\n0.554452 0.500818 0.249789 Mg\n0.945548 0.500818 0.249789 Mg\n0.554452 0.999182 0.249789 Mg\n0.945548 0.999182 0.249789 Mg\n0.445548 0.499182 0.750211 Mg\n0.054452 0.499182 0.750211 Mg\n0.445548 0.000818 0.750211 Mg\n0.054452 0.000818 0.750211 Mg\n0.750000 0.750000 0.722172 Mg\n0.250000 0.250000 0.277828 Mg\n0.750000 0.250000 0.711885 Mn\n0.250000 0.750000 0.288115 Mn\n0.750000 0.003400 0.951645 N\n0.750000 0.496600 0.951645 N\n0.250000 0.996600 0.048355 N\n0.250000 0.503400 0.048355 N\n0.502878 0.750000 0.502653 N\n0.997122 0.750000 0.502653 N\n0.497122 0.250000 0.497347 N\n0.002878 0.250000 0.497347 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"N"
],
"chemical_system": "Mg-Mn-N",
"density": 3.0543561377956787,
"density_atomic": 0.07911641301723103,
"volume": 252.79204702624892,
"volume_molar": 7.611746451003052,
"formula_full": "Mg10 Mn2 N8",
"formula_reduced": "Mg5MnN4",
"formula_anonymous": "AB4C5",
"energy": -114.2191979,
"energy_per_atom": -5.710959895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.3311979,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9962159,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.260000Z",
"spacegroup": 59
},
{
"id": "mp-5933",
"created_at": "2022-09-04T14:43:51.593994Z",
"structure_string": "Ba6 Ti6 O18\n1.0\n2.893779 -5.012172 0.000000\n2.893779 5.012172 0.000000\n0.000000 0.000000 14.097085\nBa Ti O\n6 6 18\ndirect\n0.333333 0.666667 0.403327 Ba\n0.666667 0.333333 0.903327 Ba\n0.666667 0.333333 0.596673 Ba\n0.333333 0.666667 0.096673 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.653873 Ti\n0.666667 0.333333 0.153873 Ti\n0.666667 0.333333 0.346127 Ti\n0.333333 0.666667 0.846127 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.834722 0.165278 0.419431 O\n0.834722 0.669443 0.419431 O\n0.330557 0.165278 0.419431 O\n0.669443 0.834722 0.919431 O\n0.165278 0.330557 0.580569 O\n0.165278 0.834722 0.919431 O\n0.165278 0.330557 0.919431 O\n0.834722 0.165278 0.080569 O\n0.330557 0.165278 0.080569 O\n0.669443 0.834722 0.580569 O\n0.165278 0.834722 0.580569 O\n0.834722 0.669443 0.080569 O\n0.517924 0.035849 0.250000 O\n0.482076 0.517924 0.750000 O\n0.035849 0.517924 0.750000 O\n0.964151 0.482076 0.250000 O\n0.517924 0.482076 0.250000 O\n0.482076 0.964151 0.750000 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Ti",
"O"
],
"chemical_system": "Ba-O-Ti",
"density": 5.681509364183071,
"density_atomic": 0.07336190732835936,
"volume": 408.9315707908669,
"volume_molar": 8.208811601701683,
"formula_full": "Ba6 Ti6 O18",
"formula_reduced": "BaTiO3",
"formula_anonymous": "ABC3",
"energy": -252.46512109000005,
"energy_per_atom": -8.415504036333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.09912109000004,
"band_gap": 1.7260999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.749000Z",
"spacegroup": 194
},
{
"id": "mp-756644",
"created_at": "2022-09-04T14:43:51.630078Z",
"structure_string": "Li8 Fe7 O15\n1.0\n2.024619 7.680299 0.000000\n-2.024619 7.680299 0.000000\n0.000000 1.797172 8.830389\nLi Fe O\n8 7 15\ndirect\n0.401310 0.401310 0.862716 Li\n0.593356 0.593356 0.800728 Li\n0.406644 0.406644 0.199272 Li\n0.401760 0.401760 0.535194 Li\n0.598240 0.598240 0.464806 Li\n0.799833 0.799833 0.733053 Li\n0.598690 0.598690 0.137284 Li\n0.200167 0.200167 0.266947 Li\n0.800994 0.800994 0.398172 Fe\n0.800103 0.800103 0.068213 Fe\n0.993938 0.993938 0.666041 Fe\n0.006062 0.006062 0.333959 Fe\n0.199006 0.199006 0.601828 Fe\n0.000000 0.000000 0.000000 Fe\n0.199897 0.199897 0.931787 Fe\n0.496327 0.496327 0.668988 O\n0.503673 0.503673 0.331012 O\n0.500000 0.500000 0.000000 O\n0.715088 0.715088 0.261639 O\n0.704310 0.704310 0.943455 O\n0.704007 0.704007 0.586999 O\n0.905011 0.905011 0.872552 O\n0.906416 0.906416 0.521943 O\n0.902254 0.902254 0.200244 O\n0.093584 0.093584 0.478057 O\n0.284912 0.284912 0.738361 O\n0.097746 0.097746 0.799756 O\n0.094989 0.094989 0.127448 O\n0.295993 0.295993 0.413001 O\n0.295690 0.295690 0.056545 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 4.150654810038043,
"density_atomic": 0.10924208673022394,
"volume": 274.61943375437113,
"volume_molar": 5.51265628500106,
"formula_full": "Li8 Fe7 O15",
"formula_reduced": "Li8Fe7O15",
"formula_anonymous": "A7B8C15",
"energy": -188.21229996,
"energy_per_atom": -6.273743332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.11529996,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4272629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.882000Z",
"spacegroup": 12
},
{
"id": "mp-674982",
"created_at": "2022-09-04T14:43:51.367563Z",
"structure_string": "Li19 Mn5 N9\n1.0\n3.199224 6.729615 0.000000\n-3.199224 6.729615 0.000000\n0.000000 6.428823 9.396081\nLi Mn N\n19 5 9\ndirect\n0.263878 0.002290 0.074602 Li\n0.634787 0.999775 0.121804 Li\n0.739223 0.263936 0.171665 Li\n0.267278 0.991151 0.417860 Li\n0.666790 0.666109 0.052994 Li\n0.341534 0.333453 0.272888 Li\n0.720277 0.279723 0.500000 Li\n0.999282 0.740310 0.253442 Li\n0.259690 0.000718 0.746558 Li\n0.657103 0.673627 0.391272 Li\n0.326373 0.342897 0.608728 Li\n0.365749 0.627038 0.333950 Li\n0.736064 0.260777 0.828335 Li\n0.008849 0.732722 0.582140 Li\n0.666547 0.658466 0.727112 Li\n0.333891 0.333210 0.947006 Li\n0.372962 0.634251 0.666050 Li\n0.000225 0.365213 0.878196 Li\n0.997710 0.736122 0.925398 Li\n0.003295 0.372407 0.209954 Mn\n0.630878 0.998010 0.458535 Mn\n0.001990 0.369122 0.541465 Mn\n0.627593 0.996705 0.790046 Mn\n0.359788 0.640212 0.000000 Mn\n0.638390 0.002566 0.295476 N\n0.000652 0.365637 0.054647 N\n0.365033 0.637540 0.159501 N\n0.632489 0.000539 0.622795 N\n0.999461 0.367511 0.377205 N\n0.365777 0.634223 0.500000 N\n0.634363 0.999348 0.945352 N\n0.997434 0.361610 0.704524 N\n0.362460 0.634967 0.840499 N\n",
"nsites": 33,
"nelements": 3,
"elements": [
"Li",
"Mn",
"N"
],
"chemical_system": "Li-Mn-N",
"density": 2.186063225207437,
"density_atomic": 0.08156471518946902,
"volume": 404.58671281256056,
"volume_molar": 7.383267073281621,
"formula_full": "Li19 Mn5 N9",
"formula_reduced": "Li19Mn5N9",
"formula_anonymous": "A5B9C19",
"energy": -171.94642474,
"energy_per_atom": -5.210497719393939,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.69742474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.1424293,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.350000Z",
"spacegroup": 5
}
]
}