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=chemical_system&page=1727",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=1725",
"results": [
{
"id": "mp-686674",
"created_at": "2022-09-04T14:41:06.035331Z",
"structure_string": "Ba8 La12 Si12 O48 F4\n1.0\n-10.010281 0.000000 0.000000\n4.955361 8.701080 0.000000\n-0.002878 -0.021900 -14.907336\nBa La Si O F\n8 12 12 48 4\ndirect\n0.255536 0.017310 0.874940 Ba\n0.668224 0.332224 0.498280 Ba\n0.666984 0.333855 0.251771 Ba\n0.983602 0.236561 0.874354 Ba\n0.332693 0.666138 0.249806 Ba\n0.330261 0.665239 0.001431 Ba\n0.334213 0.668148 0.499881 Ba\n0.747233 0.983596 0.624257 Ba\n0.258236 0.008083 0.376106 La\n0.745224 0.738152 0.873952 La\n0.747506 0.741381 0.374885 La\n0.666033 0.331348 0.999199 La\n0.670644 0.328033 0.747381 La\n0.008392 0.749558 0.627401 La\n0.007810 0.746786 0.122087 La\n0.993402 0.253525 0.377134 La\n0.329945 0.665190 0.752739 La\n0.257812 0.263965 0.626928 La\n0.255572 0.261989 0.123420 La\n0.740434 0.992968 0.124133 La\n0.632433 0.602237 0.630506 Si\n0.641478 0.610565 0.122437 Si\n0.392926 0.034194 0.627488 Si\n0.391260 0.033399 0.125917 Si\n0.026500 0.628980 0.872626 Si\n0.025506 0.640683 0.374908 Si\n0.971890 0.370490 0.627127 Si\n0.965788 0.357976 0.125468 Si\n0.599154 0.965940 0.875706 Si\n0.613085 0.972770 0.371152 Si\n0.360697 0.384951 0.374797 Si\n0.378240 0.402073 0.873356 Si\n0.332899 0.082731 0.535725 O\n0.352708 0.113406 0.040528 O\n0.342438 0.110217 0.709776 O\n0.337608 0.094525 0.214724 O\n0.508275 0.344300 0.874498 O\n0.455555 0.291159 0.375354 O\n0.535375 0.411623 0.631359 O\n0.532323 0.420418 0.119279 O\n0.752145 0.654936 0.717452 O\n0.759392 0.665025 0.209587 O\n0.746725 0.667641 0.541895 O\n0.753630 0.652990 0.032440 O\n0.581077 0.109835 0.120930 O\n0.581125 0.123166 0.632295 O\n0.836811 0.506575 0.874455 O\n0.837226 0.546263 0.375413 O\n0.655837 0.153653 0.875615 O\n0.707210 0.160474 0.375026 O\n0.888605 0.479406 0.627617 O\n0.888744 0.472002 0.120498 O\n0.076117 0.738119 0.781618 O\n0.072585 0.736037 0.964409 O\n0.091301 0.756240 0.286568 O\n0.091808 0.755769 0.463966 O\n0.927685 0.268539 0.533944 O\n0.892188 0.257564 0.713285 O\n0.886768 0.240499 0.039805 O\n0.906301 0.245049 0.214573 O\n0.126620 0.539908 0.866870 O\n0.097459 0.523620 0.374190 O\n0.313197 0.844611 0.635724 O\n0.299577 0.845703 0.123517 O\n0.153799 0.454436 0.123390 O\n0.160858 0.476144 0.636310 O\n0.411357 0.868411 0.867667 O\n0.424956 0.904380 0.372967 O\n0.270016 0.341048 0.963782 O\n0.245970 0.337432 0.463701 O\n0.269372 0.347205 0.782747 O\n0.244541 0.335854 0.286587 O\n0.472105 0.592736 0.869440 O\n0.478162 0.572836 0.374200 O\n0.509214 0.664876 0.637161 O\n0.541923 0.699048 0.123543 O\n0.664875 0.905641 0.793058 O\n0.663617 0.918569 0.966303 O\n0.661595 0.908404 0.281177 O\n0.659786 0.896724 0.454860 O\n0.976214 0.971839 0.874092 F\n0.001613 0.000490 0.121868 F\n0.024774 0.003658 0.627342 F\n0.999222 0.999963 0.375301 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Ba",
"La",
"Si",
"O",
"F"
],
"chemical_system": "Ba-F-La-O-Si",
"density": 5.047062727762065,
"density_atomic": 0.06469337601599202,
"volume": 1298.4327789484264,
"volume_molar": 9.308744002649272,
"formula_full": "Ba8 La12 Si12 O48 F4",
"formula_reduced": "Ba2La3Si3O12F",
"formula_anonymous": "AB2C3D3E12",
"energy": -693.5457987499998,
"energy_per_atom": -8.256497604166665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -658.72179875,
"band_gap": 4.109400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.547000Z",
"spacegroup": 1
},
{
"id": "mp-10250",
"created_at": "2022-09-04T14:47:04.793548Z",
"structure_string": "Ba1 Li1 F3\n1.0\n4.052674 0.000000 0.000000\n0.000000 4.052674 0.000000\n0.000000 0.000000 4.052674\nBa Li F\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Li",
"F"
],
"chemical_system": "Ba-F-Li",
"density": 5.020979880537225,
"density_atomic": 0.07511816904904521,
"volume": 66.56179274997322,
"volume_molar": 8.016889703565726,
"formula_full": "Ba1 Li1 F3",
"formula_reduced": "BaLiF3",
"formula_anonymous": "ABC3",
"energy": -28.31202846,
"energy_per_atom": -5.662405692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.92602846,
"band_gap": 6.564299999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.573000Z",
"spacegroup": 221
},
{
"id": "mp-555845",
"created_at": "2022-09-04T14:43:50.754852Z",
"structure_string": "Ba2 Li2 Zr4 F22\n1.0\n-4.168761 4.168761 5.728018\n4.168761 -4.168761 5.728018\n4.168761 4.168761 -5.728018\nBa Li Zr F\n2 2 4 22\ndirect\n0.193244 0.193244 0.000000 Ba\n0.806756 0.806756 0.000000 Ba\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.636535 0.215021 0.851556 Zr\n0.784979 0.636535 0.421515 Zr\n0.363465 0.784979 0.148444 Zr\n0.215021 0.363465 0.578485 Zr\n0.809549 0.531712 0.132465 F\n0.813984 0.878806 0.692790 F\n0.052400 0.838114 0.563887 F\n0.161886 0.725773 0.214285 F\n0.531712 0.399247 0.722162 F\n0.677084 0.809549 0.277838 F\n0.488512 0.052400 0.214285 F\n0.600753 0.322916 0.132465 F\n0.511488 0.947600 0.785715 F\n0.121194 0.813984 0.935178 F\n0.500000 0.000000 0.500000 F\n0.878806 0.186016 0.064822 F\n0.947600 0.161886 0.436113 F\n0.468288 0.600753 0.277838 F\n0.399247 0.677084 0.867535 F\n0.190451 0.468288 0.867535 F\n0.322916 0.190451 0.722162 F\n0.838114 0.274227 0.785715 F\n0.000000 0.500000 0.500000 F\n0.725773 0.511488 0.563887 F\n0.186016 0.121194 0.307210 F\n0.274227 0.488512 0.436113 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Li",
"Zr",
"F"
],
"chemical_system": "Ba-F-Li-Zr",
"density": 4.468081755390938,
"density_atomic": 0.07534299756934613,
"volume": 398.1790075764881,
"volume_molar": 7.992966771009059,
"formula_full": "Ba2 Li2 Zr4 F22",
"formula_reduced": "BaLiZr2F11",
"formula_anonymous": "ABC2D11",
"energy": -203.2709038,
"energy_per_atom": -6.775696793333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.1069038,
"band_gap": 5.6425,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0043351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.599000Z",
"spacegroup": 87
},
{
"id": "mp-1214962",
"created_at": "2022-09-04T14:42:59.038373Z",
"structure_string": "Ba8 Lu16 F64\n1.0\n6.930748 0.000000 0.000000\n0.000000 8.109174 0.000000\n0.000000 0.000000 22.127559\nBa Lu F\n8 16 64\ndirect\n0.106633 0.250000 0.635475 Ba\n0.893367 0.750000 0.364525 Ba\n0.393367 0.750000 0.135475 Ba\n0.606633 0.250000 0.864525 Ba\n0.286779 0.250000 0.120487 Ba\n0.713221 0.750000 0.879513 Ba\n0.213221 0.750000 0.620487 Ba\n0.786779 0.250000 0.379513 Ba\n0.342822 0.018853 0.286636 Lu\n0.657178 0.981147 0.713364 Lu\n0.157178 0.981147 0.786636 Lu\n0.657178 0.518853 0.713364 Lu\n0.842822 0.018853 0.213364 Lu\n0.342822 0.481147 0.286636 Lu\n0.842822 0.481147 0.213364 Lu\n0.157178 0.518853 0.786636 Lu\n0.256814 0.021168 0.472229 Lu\n0.743186 0.978832 0.527771 Lu\n0.243186 0.978832 0.972229 Lu\n0.743186 0.521168 0.527771 Lu\n0.756814 0.021168 0.027771 Lu\n0.256814 0.478832 0.472229 Lu\n0.756814 0.478832 0.027771 Lu\n0.243186 0.521168 0.972229 Lu\n0.168363 0.250000 0.768151 F\n0.831637 0.750000 0.231849 F\n0.331637 0.750000 0.268151 F\n0.668363 0.250000 0.731849 F\n0.167202 0.250000 0.424587 F\n0.832798 0.750000 0.575413 F\n0.332798 0.750000 0.924587 F\n0.667202 0.250000 0.075413 F\n0.020927 0.017457 0.297369 F\n0.979073 0.982543 0.702631 F\n0.479073 0.982543 0.797369 F\n0.979073 0.517457 0.702631 F\n0.520927 0.017457 0.202631 F\n0.020927 0.482543 0.297369 F\n0.520927 0.482543 0.202631 F\n0.479073 0.517457 0.797369 F\n0.058421 0.063628 0.048958 F\n0.941579 0.936372 0.951042 F\n0.441579 0.936372 0.548958 F\n0.941579 0.563628 0.951042 F\n0.558421 0.063628 0.451042 F\n0.058421 0.436372 0.048958 F\n0.558421 0.436372 0.451042 F\n0.441579 0.563628 0.548958 F\n0.301898 0.250000 0.528397 F\n0.698102 0.750000 0.471603 F\n0.198102 0.750000 0.028397 F\n0.801898 0.250000 0.971603 F\n0.798388 0.250000 0.520899 F\n0.201612 0.750000 0.479101 F\n0.701612 0.750000 0.020899 F\n0.298388 0.250000 0.979101 F\n0.256217 0.250000 0.240843 F\n0.743783 0.750000 0.759157 F\n0.243783 0.750000 0.740843 F\n0.756217 0.250000 0.259157 F\n0.143128 0.533376 0.188005 F\n0.856872 0.466624 0.811995 F\n0.356872 0.466624 0.688005 F\n0.856872 0.033376 0.811995 F\n0.643128 0.533376 0.311995 F\n0.143128 0.966624 0.188005 F\n0.643128 0.966624 0.311995 F\n0.356872 0.033376 0.688005 F\n0.275292 0.559865 0.377772 F\n0.724708 0.440135 0.622228 F\n0.224708 0.440135 0.877772 F\n0.724708 0.059865 0.622228 F\n0.775292 0.559865 0.122228 F\n0.275292 0.940135 0.377772 F\n0.775292 0.940135 0.122228 F\n0.224708 0.059865 0.877772 F\n0.060164 0.004877 0.554624 F\n0.939836 0.995123 0.445376 F\n0.439836 0.995123 0.054624 F\n0.939836 0.504877 0.445376 F\n0.560164 0.004877 0.945376 F\n0.060164 0.495123 0.554624 F\n0.560164 0.495123 0.945376 F\n0.439836 0.504877 0.054624 F\n0.431379 0.250000 0.334553 F\n0.568621 0.750000 0.665447 F\n0.068621 0.750000 0.834553 F\n0.931379 0.250000 0.165447 F\n",
"nsites": 88,
"nelements": 3,
"elements": [
"Ba",
"Lu",
"F"
],
"chemical_system": "Ba-F-Lu",
"density": 6.828390991012501,
"density_atomic": 0.07076075159471555,
"volume": 1243.6272653521658,
"volume_molar": 8.510566414687059,
"formula_full": "Ba8 Lu16 F64",
"formula_reduced": "BaLu2F8",
"formula_anonymous": "AB2C8",
"energy": -599.7192402,
"energy_per_atom": -6.814991365909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -570.1512402,
"band_gap": 7.3128,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0061119,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.703000Z",
"spacegroup": 62
},
{
"id": "mp-14568",
"created_at": "2022-09-04T14:39:06.300247Z",
"structure_string": "Ba2 Mg2 F8\n1.0\n2.082583 -7.433187 0.000000\n2.082583 7.433187 0.000000\n0.000000 0.000000 5.934655\nBa Mg F\n2 2 8\ndirect\n0.650355 0.349645 0.147771 Ba\n0.349645 0.650355 0.647771 Ba\n0.916154 0.083846 0.189949 Mg\n0.083846 0.916154 0.689949 Mg\n0.421630 0.578370 0.203878 F\n0.578370 0.421630 0.703878 F\n0.804257 0.195743 0.379477 F\n0.195743 0.804257 0.879477 F\n0.027268 0.972732 0.006203 F\n0.972732 0.027268 0.506203 F\n0.162253 0.837747 0.422202 F\n0.837747 0.162253 0.922202 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"F"
],
"chemical_system": "Ba-F-Mg",
"density": 4.295062546154061,
"density_atomic": 0.0653098062875543,
"volume": 183.73963547166068,
"volume_molar": 9.220882900011913,
"formula_full": "Ba2 Mg2 F8",
"formula_reduced": "BaMgF4",
"formula_anonymous": "ABC4",
"energy": -70.24561779999999,
"energy_per_atom": -5.853801483333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.5496178,
"band_gap": 7.255999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004896,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.208000Z",
"spacegroup": 36
},
{
"id": "mp-1102083",
"created_at": "2022-09-04T14:40:19.398537Z",
"structure_string": "Ba2 Mg2 F8\n1.0\n2.105512 -7.218996 0.000000\n2.105512 7.218996 0.000000\n0.000000 0.000000 5.841296\nBa Mg F\n2 2 8\ndirect\n0.142010 0.857990 0.250000 Ba\n0.857990 0.142010 0.750000 Ba\n0.591846 0.408154 0.750000 Mg\n0.408154 0.591846 0.250000 Mg\n0.686929 0.313071 0.509808 F\n0.313071 0.686929 0.490192 F\n0.686929 0.313071 0.990192 F\n0.313071 0.686929 0.009808 F\n0.500000 0.500000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.082001 0.917999 0.750000 F\n0.917999 0.082001 0.250000 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"F"
],
"chemical_system": "Ba-F-Mg",
"density": 4.444251330393183,
"density_atomic": 0.06757833916553473,
"volume": 177.57169158309318,
"volume_molar": 8.911347680872453,
"formula_full": "Ba2 Mg2 F8",
"formula_reduced": "BaMgF4",
"formula_anonymous": "ABC4",
"energy": -70.05517107,
"energy_per_atom": -5.8379309225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.35917107,
"band_gap": 7.0958,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004872,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.949000Z",
"spacegroup": 63
},
{
"id": "mp-30942",
"created_at": "2022-09-04T14:43:54.184382Z",
"structure_string": "Ba6 Mg11 F34\n1.0\n7.631376 0.000000 0.000000\n3.129308 9.559245 0.000000\n3.067362 0.542557 9.703980\nBa Mg F\n6 11 34\ndirect\n0.668180 0.657556 0.968617 Ba\n0.331820 0.342444 0.031383 Ba\n0.637112 0.906468 0.268542 Ba\n0.362888 0.093532 0.731458 Ba\n0.215977 0.636991 0.342919 Ba\n0.784023 0.363009 0.657081 Ba\n0.188811 0.004854 0.185135 Mg\n0.811189 0.995146 0.814865 Mg\n0.106345 0.749444 0.009670 Mg\n0.893655 0.250556 0.990330 Mg\n0.303958 0.751800 0.699103 Mg\n0.696042 0.248200 0.300897 Mg\n0.732426 0.743740 0.607665 Mg\n0.267574 0.256260 0.392335 Mg\n0.818700 0.513103 0.291182 Mg\n0.181300 0.486897 0.708818 Mg\n0.000000 0.000000 0.500000 Mg\n0.302037 0.619898 0.576522 F\n0.697963 0.380102 0.423478 F\n0.479597 0.861143 0.573267 F\n0.520403 0.138857 0.426733 F\n0.761461 0.101898 0.633889 F\n0.238539 0.898102 0.366111 F\n0.680566 0.863962 0.765292 F\n0.319434 0.136038 0.234708 F\n0.942707 0.136605 0.831168 F\n0.057293 0.863395 0.168832 F\n0.947063 0.630078 0.138237 F\n0.052937 0.369922 0.861763 F\n0.557968 0.631605 0.727974 F\n0.442032 0.368395 0.272026 F\n0.886140 0.853619 0.476146 F\n0.113860 0.146381 0.523854 F\n0.842188 0.373304 0.152036 F\n0.581957 0.640340 0.254244 F\n0.418043 0.359660 0.745756 F\n0.443269 0.883529 0.098731 F\n0.556731 0.116471 0.901269 F\n0.075884 0.403991 0.314349 F\n0.924116 0.596009 0.685651 F\n0.062427 0.894172 0.673588 F\n0.937573 0.105828 0.326412 F\n0.858313 0.862828 0.972794 F\n0.141687 0.137172 0.027206 F\n0.326725 0.612101 0.066412 F\n0.673275 0.387899 0.933588 F\n0.197774 0.371129 0.558353 F\n0.802226 0.628871 0.441647 F\n0.734781 0.147977 0.135256 F\n0.265219 0.852023 0.864744 F\n0.157812 0.626696 0.847964 F\n",
"nsites": 51,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"F"
],
"chemical_system": "Ba-F-Mg",
"density": 4.0750998796059745,
"density_atomic": 0.07204333999003512,
"volume": 707.9072126174912,
"volume_molar": 8.359052704709372,
"formula_full": "Ba6 Mg11 F34",
"formula_reduced": "Ba6Mg11F34",
"formula_anonymous": "A6B11C34",
"energy": -295.31389989,
"energy_per_atom": -5.7904686252941175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.60589989,
"band_gap": 6.5471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0035519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.556000Z",
"spacegroup": 2
},
{
"id": "mp-541162",
"created_at": "2022-09-04T14:46:58.351739Z",
"structure_string": "Ba4 Mg6 F20\n1.0\n3.016340 9.371967 0.000000\n-3.016340 9.371967 0.000000\n0.000000 2.969602 7.350525\nBa Mg F\n4 6 20\ndirect\n0.283759 0.283759 0.315201 Ba\n0.716241 0.716241 0.684799 Ba\n0.386288 0.386288 0.719071 Ba\n0.613712 0.613712 0.280929 Ba\n0.074235 0.074235 0.545889 Mg\n0.925765 0.925765 0.454111 Mg\n0.177085 0.177085 0.985700 Mg\n0.822915 0.822915 0.014300 Mg\n0.746034 0.253966 0.000000 Mg\n0.253966 0.746034 0.000000 Mg\n0.857868 0.363691 0.975279 F\n0.636309 0.142132 0.024721 F\n0.142132 0.636309 0.024721 F\n0.363691 0.857868 0.975279 F\n0.910395 0.386486 0.525359 F\n0.613514 0.089605 0.474641 F\n0.089605 0.613514 0.474641 F\n0.386486 0.910395 0.525359 F\n0.022386 0.022386 0.818196 F\n0.977614 0.977614 0.181804 F\n0.134355 0.134355 0.256506 F\n0.865645 0.865645 0.743494 F\n0.236345 0.236345 0.722004 F\n0.763655 0.763655 0.277996 F\n0.517101 0.517101 0.820767 F\n0.482899 0.482899 0.179233 F\n0.781216 0.218784 0.500000 F\n0.218784 0.781216 0.500000 F\n0.000000 0.500000 0.000000 F\n0.500000 0.000000 0.000000 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"F"
],
"chemical_system": "Ba-F-Mg",
"density": 4.29576989537713,
"density_atomic": 0.07218747579719235,
"volume": 415.5845549203538,
"volume_molar": 8.342362291374405,
"formula_full": "Ba4 Mg6 F20",
"formula_reduced": "Ba2Mg3F10",
"formula_anonymous": "A2B3C10",
"energy": -174.22945754,
"energy_per_atom": -5.807648584666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.98945754,
"band_gap": 6.7914,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019394,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.844000Z",
"spacegroup": 12
},
{
"id": "mp-18549",
"created_at": "2022-09-04T14:39:12.170624Z",
"structure_string": "Ba6 Mg7 F26\n1.0\n-2.960745 6.157309 7.692874\n2.960745 -6.157309 7.692874\n2.960745 6.157309 -7.692874\nBa Mg F\n6 7 26\ndirect\n0.647197 0.147197 0.500000 Ba\n0.352803 0.852803 0.500000 Ba\n0.387370 0.649083 0.738287 Ba\n0.910796 0.649083 0.261713 Ba\n0.089204 0.350917 0.738287 Ba\n0.612630 0.350917 0.261713 Ba\n0.000000 0.252643 0.252643 Mg\n0.268524 0.000000 0.268524 Mg\n0.000000 0.747357 0.747357 Mg\n0.731476 0.000000 0.731476 Mg\n0.220548 0.220548 0.000000 Mg\n0.779452 0.779452 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.128741 0.010495 0.654799 F\n0.871259 0.526058 0.881754 F\n0.644304 0.989505 0.118246 F\n0.355696 0.473942 0.345201 F\n0.871259 0.989505 0.345201 F\n0.128741 0.473942 0.118246 F\n0.355696 0.010495 0.881754 F\n0.644304 0.526058 0.654799 F\n0.611860 0.749197 0.361057 F\n0.388140 0.749197 0.137338 F\n0.611860 0.250803 0.862662 F\n0.388140 0.250803 0.638943 F\n0.836552 0.744263 0.580814 F\n0.163448 0.744263 0.907711 F\n0.836552 0.255737 0.092289 F\n0.163448 0.255737 0.419186 F\n0.910927 0.910927 0.000000 F\n0.089073 0.089073 0.000000 F\n0.629451 0.629451 0.000000 F\n0.912503 0.412503 0.500000 F\n0.843909 0.125945 0.717964 F\n0.156091 0.874055 0.282036 F\n0.592019 0.874055 0.717964 F\n0.407981 0.125945 0.282036 F\n0.087497 0.587497 0.500000 F\n0.370549 0.370549 0.000000 F\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Ba",
"Mg",
"F"
],
"chemical_system": "Ba-F-Mg",
"density": 4.404814847345591,
"density_atomic": 0.06952228584907788,
"volume": 560.9711982811233,
"volume_molar": 8.662173123986651,
"formula_full": "Ba6 Mg7 F26",
"formula_reduced": "Ba6Mg7F26",
"formula_anonymous": "A6B7C26",
"energy": -227.44304618,
"energy_per_atom": -5.831872978974359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -215.43104618,
"band_gap": 6.8395,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021984,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.365000Z",
"spacegroup": 71
},
{
"id": "mp-1214672",
"created_at": "2022-09-04T14:40:59.822710Z",
"structure_string": "Ba4 Mg4 Mn2 F20\n1.0\n3.005941 9.410297 0.000000\n-3.005941 9.410297 0.000000\n0.000000 2.928707 7.652052\nBa Mg Mn F\n4 4 2 20\ndirect\n0.716359 0.716359 0.693819 Ba\n0.283641 0.283641 0.306181 Ba\n0.616613 0.616613 0.275344 Ba\n0.383387 0.383387 0.724656 Ba\n0.745096 0.254904 0.000000 Mg\n0.254904 0.745096 0.000000 Mg\n0.822692 0.822692 0.013838 Mg\n0.177308 0.177308 0.986162 Mg\n0.924644 0.924644 0.445527 Mn\n0.075356 0.075356 0.554473 Mn\n0.636678 0.142661 0.023875 F\n0.363322 0.857339 0.976125 F\n0.857339 0.363322 0.976125 F\n0.142661 0.636678 0.023875 F\n0.484284 0.484284 0.173061 F\n0.515716 0.515716 0.826939 F\n0.979303 0.979303 0.171619 F\n0.020697 0.020697 0.828381 F\n0.500000 0.000000 0.000000 F\n0.000000 0.500000 0.000000 F\n0.862600 0.862600 0.751460 F\n0.137400 0.137400 0.248540 F\n0.761540 0.238460 0.500000 F\n0.238460 0.761540 0.500000 F\n0.596577 0.092790 0.483409 F\n0.403423 0.907210 0.516591 F\n0.907210 0.403423 0.516591 F\n0.092790 0.596577 0.483409 F\n0.766177 0.766177 0.265122 F\n0.233823 0.233823 0.734878 F\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mg-Mn",
"density": 4.358910879317552,
"density_atomic": 0.0692994142602436,
"volume": 432.90409190674376,
"volume_molar": 8.69003125680796,
"formula_full": "Ba4 Mg4 Mn2 F20",
"formula_reduced": "Ba2Mg2MnF10",
"formula_anonymous": "AB2C2D10",
"energy": -184.1279396,
"energy_per_atom": -6.137597986666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.5519396,
"band_gap": 4.4494,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9970722,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.885000Z",
"spacegroup": 12
},
{
"id": "mp-1047862",
"created_at": "2022-09-04T14:43:18.201910Z",
"structure_string": "Ba4 Mg4 Mn4 F28\n1.0\n9.968854 0.000000 0.000000\n0.000000 5.774801 0.000000\n0.000000 0.628828 9.568578\nBa Mg Mn F\n4 4 4 28\ndirect\n0.316192 0.727492 0.500104 Ba\n0.816192 0.272508 0.999896 Ba\n0.683808 0.272508 0.499896 Ba\n0.183808 0.727492 0.000104 Ba\n0.397933 0.306958 0.809473 Mg\n0.897933 0.693042 0.690527 Mg\n0.102067 0.306958 0.309473 Mg\n0.602067 0.693042 0.190527 Mg\n0.610268 0.807537 0.812096 Mn\n0.389732 0.192463 0.187904 Mn\n0.889732 0.807537 0.312096 Mn\n0.110268 0.192463 0.687904 Mn\n0.443742 0.869955 0.124505 F\n0.046526 0.628264 0.367079 F\n0.722327 0.521053 0.743450 F\n0.277673 0.478947 0.256550 F\n0.458510 0.115235 0.364510 F\n0.813579 0.739807 0.492737 F\n0.778940 0.966311 0.748753 F\n0.958510 0.884765 0.135490 F\n0.453474 0.628264 0.867079 F\n0.222327 0.478947 0.756550 F\n0.056258 0.869955 0.624505 F\n0.556258 0.130045 0.875495 F\n0.278940 0.033689 0.751247 F\n0.959109 0.618125 0.878053 F\n0.541490 0.884765 0.635490 F\n0.041490 0.115235 0.864510 F\n0.221060 0.033689 0.251247 F\n0.943742 0.130045 0.375495 F\n0.459109 0.381875 0.621947 F\n0.953474 0.371736 0.632921 F\n0.040891 0.381875 0.121947 F\n0.721060 0.966311 0.248753 F\n0.540891 0.618125 0.378053 F\n0.313579 0.260193 0.007263 F\n0.186421 0.260193 0.507263 F\n0.686421 0.739807 0.992737 F\n0.546526 0.371736 0.132921 F\n0.777673 0.521053 0.243450 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mg-Mn",
"density": 4.2150210934295,
"density_atomic": 0.0726156670794086,
"volume": 550.8453149133526,
"volume_molar": 8.293170058486842,
"formula_full": "Ba4 Mg4 Mn4 F28",
"formula_reduced": "BaMgMnF7",
"formula_anonymous": "ABCD7",
"energy": -245.08147075,
"energy_per_atom": -6.12703676875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.47347075,
"band_gap": 1.66,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0023066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.798000Z",
"spacegroup": 14
},
{
"id": "mp-1233415",
"created_at": "2022-09-04T14:41:10.660722Z",
"structure_string": "Ba10 Mg1 Mn6 O24 F2\n1.0\n0.000000 0.000000 -7.722247\n-5.358601 -9.477014 0.000000\n-5.334760 9.475537 0.000000\nBa Mg Mn O F\n10 1 6 24 2\ndirect\n0.503368 0.688702 0.348148 Ba\n0.990706 0.349003 0.647179 Ba\n0.509294 0.349003 0.647179 Ba\n0.996632 0.688702 0.348148 Ba\n0.750000 0.233363 0.984557 Ba\n0.750000 0.997621 0.222613 Ba\n0.750000 0.775506 0.765826 Ba\n0.250000 0.681192 0.002641 Ba\n0.250000 0.957580 0.834326 Ba\n0.250000 0.260495 0.247988 Ba\n0.250000 0.196559 0.761338 Mg\n0.750000 0.986875 0.603283 Mn\n0.750000 0.410429 0.362434 Mn\n0.750000 0.624245 0.032341 Mn\n0.250000 0.035633 0.379105 Mn\n0.250000 0.606613 0.633011 Mn\n0.250000 0.365856 0.013917 Mn\n0.750000 0.171072 0.681795 O\n0.750000 0.325214 0.458816 O\n0.750000 0.525742 0.847003 O\n0.250000 0.856702 0.312007 O\n0.250000 0.700425 0.547119 O\n0.250000 0.541903 0.179632 O\n0.750000 0.899933 0.417596 O\n0.750000 0.595177 0.472138 O\n0.750000 0.528257 0.117379 O\n0.250000 0.135352 0.566217 O\n0.250000 0.421960 0.523708 O\n0.250000 0.407167 0.837797 O\n0.573647 0.924095 0.652467 O\n0.571181 0.361046 0.253506 O\n0.575390 0.738643 0.098915 O\n0.074015 0.098325 0.331794 O\n0.075086 0.653319 0.746636 O\n0.085826 0.217033 0.914251 O\n0.425985 0.098325 0.331794 O\n0.424914 0.653319 0.746636 O\n0.414174 0.217033 0.914251 O\n0.926353 0.924095 0.652467 O\n0.928819 0.361046 0.253506 O\n0.924610 0.738643 0.098915 O\n0.541949 0.980648 0.986062 F\n0.958051 0.980648 0.986062 F\n",
"nsites": 43,
"nelements": 5,
"elements": [
"Ba",
"Mg",
"Mn",
"O",
"F"
],
"chemical_system": "Ba-F-Mg-Mn-O",
"density": 4.560658092921367,
"density_atomic": 0.05495066285384851,
"volume": 782.5201329120721,
"volume_molar": 10.959177646349783,
"formula_full": "Ba10 Mg1 Mn6 O24 F2",
"formula_reduced": "Ba10MgMn6(O12F)2",
"formula_anonymous": "AB2C6D10E24",
"energy": -305.69696658000004,
"energy_per_atom": -7.109231780930234,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.27696658,
"band_gap": 1.0974,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.828000Z",
"spacegroup": 6
}
]
}