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=nsites&page=11489",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=11487",
"results": [
{
"id": "mp-744094",
"created_at": "2022-09-04T14:39:25.929914Z",
"structure_string": "Ba4 La12 Mg8 Ti6 W2 O48\n1.0\n2.804142 5.206386 0.000000\n-2.804142 5.206386 0.000000\n0.000000 4.758211 38.327639\nBa La Mg Ti W O\n4 12 8 6 2 48\ndirect\n0.157812 0.157812 0.969054 Ba\n0.509497 0.509497 0.093328 Ba\n0.842188 0.842188 0.030946 Ba\n0.490503 0.490503 0.906672 Ba\n0.367544 0.367544 0.217556 La\n0.574138 0.574138 0.348402 La\n0.878613 0.878613 0.141011 La\n0.726502 0.726502 0.461986 La\n0.993964 0.993964 0.292425 La\n0.847748 0.847748 0.585910 La\n0.152252 0.152252 0.414090 La\n0.006036 0.006036 0.707575 La\n0.273498 0.273498 0.538014 La\n0.121387 0.121387 0.858989 La\n0.425862 0.425862 0.651598 La\n0.632456 0.632456 0.782444 La\n0.684965 0.684965 0.260314 Mg\n0.633289 0.633289 0.187179 Mg\n0.500000 0.500000 0.000000 Mg\n0.887495 0.887495 0.377502 Mg\n0.315035 0.315035 0.739686 Mg\n0.000000 0.000000 0.500000 Mg\n0.366711 0.366711 0.812821 Mg\n0.112505 0.112505 0.622498 Mg\n0.097268 0.097268 0.195302 Ti\n0.296963 0.296963 0.313795 Ti\n0.435003 0.435003 0.441748 Ti\n0.564997 0.564997 0.558252 Ti\n0.703037 0.703037 0.686205 Ti\n0.902732 0.902732 0.804698 Ti\n0.822768 0.822768 0.937353 W\n0.177232 0.177232 0.062647 W\n0.668914 0.150103 0.965575 O\n0.331889 0.331889 0.030557 O\n0.150103 0.668914 0.965575 O\n0.849897 0.331086 0.034425 O\n0.993609 0.486540 0.089932 O\n0.668111 0.668111 0.969443 O\n0.268005 0.268005 0.166093 O\n0.331086 0.849897 0.034425 O\n0.486540 0.993609 0.089932 O\n0.770874 0.271534 0.168264 O\n0.924350 0.447108 0.220503 O\n0.004959 0.004959 0.094209 O\n0.429255 0.429255 0.276567 O\n0.271534 0.770874 0.168264 O\n0.447108 0.924350 0.220503 O\n0.931785 0.424090 0.297130 O\n0.132739 0.618765 0.339015 O\n0.952307 0.952307 0.232287 O\n0.610051 0.610051 0.403980 O\n0.424090 0.931785 0.297130 O\n0.618765 0.132739 0.339015 O\n0.106115 0.598126 0.415910 O\n0.288601 0.789796 0.462461 O\n0.087430 0.087430 0.360564 O\n0.713402 0.713402 0.523672 O\n0.598126 0.106115 0.415910 O\n0.789796 0.288601 0.462461 O\n0.210204 0.711399 0.537539 O\n0.401874 0.893885 0.584090 O\n0.286598 0.286598 0.476328 O\n0.912570 0.912570 0.639436 O\n0.711399 0.210204 0.537539 O\n0.893885 0.401874 0.584090 O\n0.381235 0.867261 0.660985 O\n0.575910 0.068215 0.702870 O\n0.389949 0.389949 0.596020 O\n0.047693 0.047693 0.767713 O\n0.867261 0.381235 0.660985 O\n0.068215 0.575910 0.702870 O\n0.552892 0.075650 0.779497 O\n0.728466 0.229126 0.831736 O\n0.570745 0.570745 0.723433 O\n0.995041 0.995041 0.905791 O\n0.075650 0.552892 0.779497 O\n0.229126 0.728466 0.831736 O\n0.513460 0.006391 0.910068 O\n0.731995 0.731995 0.833907 O\n0.006391 0.513460 0.910068 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ba",
"La",
"Mg",
"Ti",
"W",
"O"
],
"chemical_system": "Ba-La-Mg-O-Ti-W",
"density": 5.688036566586414,
"density_atomic": 0.0714844464158151,
"volume": 1119.1245650088847,
"volume_molar": 8.424407073071592,
"formula_full": "Ba4 La12 Mg8 Ti6 W2 O48",
"formula_reduced": "Ba2La6Mg4Ti3WO24",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -665.7773138,
"energy_per_atom": -8.3222164225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -623.9253138,
"band_gap": 1.9881,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0210548,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.046000Z",
"spacegroup": 12
},
{
"id": "mp-1211638",
"created_at": "2022-09-04T14:39:25.358197Z",
"structure_string": "Mn12 Ga8 Ge12 O48\n1.0\n-6.096644 6.096644 6.096644\n6.096644 -6.096644 6.096644\n6.096644 6.096644 -6.096644\nMn Ga Ge O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Mn\n0.750000 0.625000 0.875000 Mn\n0.750000 0.125000 0.375000 Mn\n0.125000 0.250000 0.375000 Mn\n0.375000 0.750000 0.125000 Mn\n0.250000 0.875000 0.625000 Mn\n0.875000 0.750000 0.625000 Mn\n0.625000 0.250000 0.875000 Mn\n0.375000 0.125000 0.250000 Mn\n0.625000 0.875000 0.750000 Mn\n0.125000 0.375000 0.750000 Mn\n0.875000 0.625000 0.250000 Mn\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.750000 0.875000 0.125000 Ge\n0.375000 0.250000 0.625000 Ge\n0.625000 0.750000 0.375000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.875000 0.125000 0.750000 Ge\n0.125000 0.875000 0.250000 Ge\n0.477724 0.375822 0.296081 O\n0.522276 0.624178 0.703919 O\n0.579741 0.181643 0.203919 O\n0.920259 0.124178 0.601901 O\n0.296081 0.477724 0.375822 O\n0.318357 0.920259 0.296081 O\n0.420259 0.818357 0.796081 O\n0.079741 0.875822 0.398099 O\n0.703919 0.522276 0.624178 O\n0.681643 0.079741 0.703919 O\n0.022276 0.318357 0.898099 O\n0.203919 0.579741 0.181643 O\n0.124178 0.022276 0.203919 O\n0.977724 0.681643 0.101901 O\n0.796081 0.420259 0.818357 O\n0.875822 0.977724 0.796081 O\n0.601901 0.920259 0.124178 O\n0.181643 0.477724 0.601901 O\n0.398099 0.079741 0.875822 O\n0.818357 0.522276 0.398099 O\n0.898099 0.022276 0.318357 O\n0.375822 0.579741 0.898099 O\n0.101901 0.977724 0.681643 O\n0.624178 0.420259 0.101901 O\n0.375822 0.296081 0.477724 O\n0.579741 0.898099 0.375822 O\n0.624178 0.703919 0.522276 O\n0.420259 0.101901 0.624178 O\n0.124178 0.601901 0.920259 O\n0.022276 0.203919 0.124178 O\n0.875822 0.398099 0.079741 O\n0.977724 0.796081 0.875822 O\n0.318357 0.898099 0.022276 O\n0.920259 0.296081 0.318357 O\n0.681643 0.101901 0.977724 O\n0.079741 0.703919 0.681643 O\n0.181643 0.203919 0.579741 O\n0.477724 0.601901 0.181643 O\n0.818357 0.796081 0.420259 O\n0.522276 0.398099 0.818357 O\n0.296081 0.318357 0.920259 O\n0.703919 0.681643 0.079741 O\n0.203919 0.124178 0.022276 O\n0.796081 0.875822 0.977724 O\n0.898099 0.375822 0.579741 O\n0.101901 0.624178 0.420259 O\n0.601901 0.181643 0.477724 O\n0.398099 0.818357 0.522276 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Mn",
"Ga",
"Ge",
"O"
],
"chemical_system": "Ga-Ge-Mn-O",
"density": 5.23335236296703,
"density_atomic": 0.08825869209775448,
"volume": 906.4263031610843,
"volume_molar": 6.823283482753104,
"formula_full": "Mn12 Ga8 Ge12 O48",
"formula_reduced": "Mn3Ga2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -598.8602192999999,
"energy_per_atom": -7.485752741249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -545.8682193,
"band_gap": 1.8661,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 59.9994897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.547000Z",
"spacegroup": 230
},
{
"id": "mp-1212590",
"created_at": "2022-09-04T14:39:17.371793Z",
"structure_string": "Pr8 P12 H20 W4 O36\n1.0\n0.000000 8.861483 0.000000\n9.056473 0.000000 -4.128770\n-8.659473 0.000000 -9.617335\nPr P H W O\n8 12 20 4 36\ndirect\n0.199705 0.621192 0.542554 Pr\n0.800295 0.378808 0.457446 Pr\n0.699705 0.878808 0.957446 Pr\n0.300295 0.121192 0.042554 Pr\n0.038843 0.062592 0.752060 Pr\n0.961157 0.937408 0.247940 Pr\n0.538843 0.437408 0.747940 Pr\n0.461157 0.562592 0.252060 Pr\n0.253711 0.376152 0.938399 P\n0.746289 0.623848 0.061601 P\n0.753711 0.123848 0.561601 P\n0.246289 0.876152 0.438399 P\n0.588306 0.695564 0.665067 P\n0.411694 0.304436 0.334933 P\n0.088306 0.804436 0.834933 P\n0.911694 0.195564 0.165067 P\n0.696743 0.187632 0.921044 P\n0.303257 0.812368 0.078956 P\n0.196743 0.312368 0.578956 P\n0.803257 0.687632 0.421044 P\n0.491553 0.964501 0.717441 H\n0.508447 0.035499 0.282559 H\n0.991553 0.535499 0.782559 H\n0.008447 0.464501 0.217441 H\n0.112695 0.446174 0.940929 H\n0.887305 0.553826 0.059071 H\n0.612695 0.053826 0.559071 H\n0.387305 0.946174 0.440929 H\n0.683368 0.805238 0.658621 H\n0.316632 0.194762 0.341379 H\n0.183368 0.694762 0.841379 H\n0.816632 0.305238 0.158621 H\n0.768334 0.270755 0.015159 H\n0.231666 0.729245 0.984841 H\n0.268334 0.229245 0.484841 H\n0.731666 0.770755 0.515159 H\n0.477559 0.220316 0.709209 H\n0.522441 0.779684 0.290791 H\n0.977559 0.279684 0.790791 H\n0.022441 0.720316 0.209209 H\n0.369837 0.063383 0.657372 W\n0.630163 0.936617 0.342628 W\n0.869837 0.436617 0.842628 W\n0.130163 0.563383 0.157372 W\n0.166693 0.206172 0.641791 O\n0.833307 0.793828 0.358209 O\n0.666693 0.293828 0.858209 O\n0.333307 0.706172 0.141791 O\n0.439759 0.698409 0.605673 O\n0.560241 0.301591 0.394327 O\n0.939759 0.801591 0.894327 O\n0.060241 0.198409 0.105673 O\n0.362687 0.447880 0.882207 O\n0.637313 0.552120 0.117793 O\n0.862687 0.052120 0.617793 O\n0.137313 0.947880 0.382207 O\n0.204927 0.894054 0.559812 O\n0.795073 0.105946 0.440188 O\n0.704927 0.605946 0.940188 O\n0.295073 0.394054 0.059812 O\n0.808099 0.066412 0.865327 O\n0.191901 0.933588 0.134673 O\n0.308099 0.433588 0.634673 O\n0.691901 0.566412 0.365327 O\n0.559646 0.116849 0.958483 O\n0.440354 0.883151 0.041517 O\n0.059646 0.383151 0.541517 O\n0.940354 0.616849 0.458483 O\n0.169147 0.948562 0.886054 O\n0.830853 0.051438 0.113946 O\n0.669147 0.551438 0.613946 O\n0.330853 0.448562 0.386054 O\n0.068568 0.787830 0.712453 O\n0.931432 0.212170 0.287547 O\n0.568568 0.712170 0.787547 O\n0.431432 0.287830 0.212453 O\n0.226774 0.216026 0.886652 O\n0.773226 0.783974 0.113348 O\n0.726774 0.283974 0.613348 O\n0.273226 0.716026 0.386652 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Pr",
"P",
"H",
"W",
"O"
],
"chemical_system": "H-O-P-Pr-W",
"density": 4.317323342316345,
"density_atomic": 0.07348538412069477,
"volume": 1088.6518585601377,
"volume_molar": 8.19501841360595,
"formula_full": "Pr8 P12 H20 W4 O36",
"formula_reduced": "Pr2P3H5WO9",
"formula_anonymous": "AB2C3D5E9",
"energy": -558.85964998,
"energy_per_atom": -6.98574562475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -512.79564998,
"band_gap": 2.6333,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0041698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.127000Z",
"spacegroup": 14
},
{
"id": "mp-1194950",
"created_at": "2022-09-04T14:39:25.158715Z",
"structure_string": "Na6 U12 Al2 F60\n1.0\n4.938000 -8.552867 0.000000\n4.938000 8.552867 0.000000\n0.000000 0.000000 13.039285\nNa U Al F\n6 12 2 60\ndirect\n0.666667 0.333333 0.838242 Na\n0.666667 0.333333 0.338242 Na\n0.333333 0.666667 0.161758 Na\n0.333333 0.666667 0.661758 Na\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.076227 0.398580 0.897698 U\n0.322353 0.923773 0.897698 U\n0.601420 0.677647 0.897698 U\n0.076227 0.677647 0.397698 U\n0.601420 0.923773 0.397698 U\n0.322353 0.398580 0.397698 U\n0.923773 0.601420 0.102302 U\n0.677647 0.076227 0.102302 U\n0.398580 0.322353 0.102302 U\n0.923773 0.322353 0.602302 U\n0.398580 0.076227 0.602302 U\n0.677647 0.601420 0.602302 U\n0.000000 0.000000 0.750000 Al\n0.000000 0.000000 0.250000 Al\n0.868716 0.301557 0.785081 F\n0.432841 0.131284 0.785081 F\n0.698443 0.567159 0.785081 F\n0.868716 0.567159 0.285081 F\n0.698443 0.131284 0.285081 F\n0.432841 0.301557 0.285081 F\n0.131284 0.698443 0.214919 F\n0.567159 0.868716 0.214919 F\n0.301557 0.432841 0.214919 F\n0.131284 0.432841 0.714919 F\n0.301557 0.868716 0.714919 F\n0.567159 0.698443 0.714919 F\n0.886859 0.191687 0.982958 F\n0.304828 0.113141 0.982958 F\n0.808313 0.695172 0.982958 F\n0.886859 0.695172 0.482958 F\n0.808313 0.113141 0.482958 F\n0.304828 0.191687 0.482958 F\n0.113141 0.808313 0.017042 F\n0.695172 0.886859 0.017042 F\n0.191687 0.304828 0.017042 F\n0.113141 0.304828 0.517042 F\n0.191687 0.886859 0.517042 F\n0.695172 0.808313 0.517042 F\n0.120644 0.532728 0.049834 F\n0.412084 0.879356 0.049834 F\n0.467272 0.587916 0.049834 F\n0.120644 0.587916 0.549834 F\n0.467272 0.879356 0.549834 F\n0.412084 0.532728 0.549834 F\n0.879356 0.467272 0.950166 F\n0.587916 0.120644 0.950166 F\n0.532728 0.412084 0.950166 F\n0.879356 0.412084 0.450166 F\n0.532728 0.120644 0.450166 F\n0.587916 0.467272 0.450166 F\n0.076717 0.172577 0.833514 F\n0.095860 0.923283 0.833514 F\n0.827423 0.904140 0.833514 F\n0.076717 0.904140 0.333514 F\n0.827423 0.923283 0.333514 F\n0.095860 0.172577 0.333514 F\n0.923283 0.827423 0.166486 F\n0.904140 0.076717 0.166486 F\n0.172577 0.095860 0.166486 F\n0.923283 0.095860 0.666486 F\n0.172577 0.076717 0.666486 F\n0.904140 0.827423 0.666486 F\n0.341061 0.511384 0.861566 F\n0.170322 0.658939 0.861566 F\n0.488616 0.829678 0.861566 F\n0.341061 0.829678 0.361566 F\n0.488616 0.658939 0.361566 F\n0.170322 0.511384 0.361566 F\n0.658939 0.488616 0.138434 F\n0.829678 0.341061 0.138434 F\n0.511384 0.170322 0.138434 F\n0.658939 0.170322 0.638434 F\n0.511384 0.341061 0.638434 F\n0.829678 0.488616 0.638434 F\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Na",
"U",
"Al",
"F"
],
"chemical_system": "Al-F-Na-U",
"density": 6.314297475646336,
"density_atomic": 0.07263457659460495,
"volume": 1101.4038182738182,
"volume_molar": 8.291011034057991,
"formula_full": "Na6 U12 Al2 F60",
"formula_reduced": "Na3U6AlF30",
"formula_anonymous": "AB3C6D30",
"energy": -572.32000554,
"energy_per_atom": -7.15400006925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.60000554,
"band_gap": 0.2510999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9872568,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.525000Z",
"spacegroup": 165
},
{
"id": "mp-510709",
"created_at": "2022-09-04T14:39:22.196563Z",
"structure_string": "Sr8 As8 H24 O40\n1.0\n7.600278 0.000000 0.000000\n0.000000 8.515754 0.000000\n0.000000 0.000000 14.452743\nSr As H O\n8 8 24 40\ndirect\n0.636058 0.178237 0.083220 Sr\n0.136058 0.321763 0.916780 Sr\n0.363942 0.678237 0.416780 Sr\n0.863942 0.821763 0.583220 Sr\n0.363942 0.821763 0.916780 Sr\n0.863942 0.678237 0.083220 Sr\n0.636058 0.321763 0.583220 Sr\n0.136058 0.178237 0.416780 Sr\n0.145965 0.053610 0.113709 As\n0.645965 0.446390 0.886291 As\n0.854035 0.553610 0.386291 As\n0.354035 0.946390 0.613709 As\n0.854035 0.946390 0.886291 As\n0.354035 0.553610 0.113709 As\n0.145965 0.446390 0.613709 As\n0.645965 0.053610 0.386291 As\n0.278869 0.253076 0.193984 H\n0.778869 0.246924 0.806016 H\n0.721131 0.753076 0.306016 H\n0.221131 0.746924 0.693984 H\n0.721131 0.746924 0.806016 H\n0.221131 0.753076 0.193984 H\n0.278869 0.246924 0.693984 H\n0.778869 0.253076 0.306016 H\n0.946217 0.167400 0.621863 H\n0.446217 0.332600 0.378137 H\n0.053783 0.667400 0.878137 H\n0.553783 0.832600 0.121863 H\n0.053783 0.832600 0.378137 H\n0.553783 0.667400 0.621863 H\n0.946217 0.332600 0.121863 H\n0.446217 0.167400 0.878137 H\n0.896020 0.100642 0.721185 H\n0.396020 0.399358 0.278815 H\n0.103980 0.600642 0.778815 H\n0.603980 0.899358 0.221185 H\n0.103980 0.899358 0.278815 H\n0.603980 0.600642 0.721185 H\n0.896020 0.399358 0.221185 H\n0.396020 0.100642 0.778815 H\n0.202561 0.162370 0.215487 O\n0.702561 0.337630 0.784513 O\n0.797439 0.662370 0.284513 O\n0.297439 0.837630 0.715487 O\n0.797439 0.837630 0.784513 O\n0.297439 0.662370 0.215487 O\n0.202561 0.337630 0.715487 O\n0.702561 0.162370 0.284513 O\n0.073410 0.880217 0.160169 O\n0.573410 0.619783 0.839831 O\n0.926590 0.380217 0.339831 O\n0.426590 0.119783 0.660169 O\n0.926590 0.119783 0.839831 O\n0.426590 0.380217 0.160169 O\n0.073410 0.619783 0.660169 O\n0.573410 0.880217 0.339831 O\n0.329297 0.038322 0.046704 O\n0.829297 0.461678 0.953296 O\n0.670703 0.538322 0.453296 O\n0.170703 0.961678 0.546704 O\n0.670703 0.961678 0.953296 O\n0.170703 0.538322 0.046704 O\n0.329297 0.461678 0.546704 O\n0.829297 0.038322 0.453296 O\n0.989311 0.162216 0.057131 O\n0.489311 0.337784 0.942869 O\n0.010689 0.662216 0.442869 O\n0.510689 0.837784 0.557131 O\n0.010689 0.837784 0.942869 O\n0.510689 0.662216 0.057131 O\n0.989311 0.337784 0.557131 O\n0.489311 0.162216 0.442869 O\n0.862104 0.097007 0.654535 O\n0.362104 0.402993 0.345465 O\n0.137896 0.597007 0.845465 O\n0.637896 0.902993 0.154535 O\n0.137896 0.902993 0.345465 O\n0.637896 0.597007 0.654535 O\n0.862104 0.402993 0.154535 O\n0.362104 0.097007 0.845465 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Sr",
"As",
"H",
"O"
],
"chemical_system": "As-H-O-Sr",
"density": 3.487370775591407,
"density_atomic": 0.08552382608128503,
"volume": 935.4118456296029,
"volume_molar": 7.041477253691075,
"formula_full": "Sr8 As8 H24 O40",
"formula_reduced": "SrAsH3O5",
"formula_anonymous": "ABC3D5",
"energy": -486.5720844,
"energy_per_atom": -6.082151055,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -459.0920844,
"band_gap": 3.8953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.691000Z",
"spacegroup": 61
},
{
"id": "mp-693463",
"created_at": "2022-09-04T14:39:20.167184Z",
"structure_string": "Na2 Ca6 Sc2 Zn6 Si16 O48\n1.0\n18.130989 0.000000 0.000000\n0.000000 5.337458 0.000000\n0.000000 2.569765 9.587607\nNa Ca Sc Zn Si O\n2 6 2 6 16 48\ndirect\n0.528026 0.500000 0.750000 Na\n0.471974 0.500000 0.250000 Na\n0.274905 0.000000 0.250000 Ca\n0.023637 0.500000 0.750000 Ca\n0.776059 0.000000 0.250000 Ca\n0.223941 0.000000 0.750000 Ca\n0.976363 0.500000 0.250000 Ca\n0.725095 0.000000 0.750000 Ca\n0.573607 0.000000 0.250000 Sc\n0.426393 0.000000 0.750000 Sc\n0.325701 0.500000 0.750000 Zn\n0.077881 0.000000 0.250000 Zn\n0.173359 0.500000 0.250000 Zn\n0.826641 0.500000 0.750000 Zn\n0.922119 0.000000 0.750000 Zn\n0.674299 0.500000 0.250000 Zn\n0.170308 0.696613 0.536317 Si\n0.170308 0.303387 0.963683 Si\n0.921866 0.197411 0.035391 Si\n0.329195 0.699758 0.037570 Si\n0.921866 0.802589 0.464609 Si\n0.670805 0.699758 0.537570 Si\n0.329195 0.300242 0.462430 Si\n0.078134 0.197411 0.535391 Si\n0.670805 0.300242 0.962430 Si\n0.419970 0.201280 0.036452 Si\n0.078134 0.802589 0.964609 Si\n0.829692 0.696613 0.036317 Si\n0.419970 0.798720 0.463548 Si\n0.829692 0.303387 0.463683 Si\n0.580030 0.201280 0.536452 Si\n0.580030 0.798720 0.963548 Si\n0.366262 0.405671 0.096295 O\n0.115770 0.902358 0.598091 O\n0.247292 0.710282 0.615017 O\n0.867347 0.401684 0.098134 O\n0.169943 0.779364 0.367111 O\n0.169943 0.220636 0.132889 O\n0.999513 0.213166 0.111638 O\n0.619101 0.909317 0.598911 O\n0.366262 0.594329 0.403705 O\n0.247292 0.289718 0.884983 O\n0.920070 0.279135 0.866365 O\n0.250915 0.711931 0.111569 O\n0.132653 0.401684 0.598134 O\n0.331581 0.784636 0.867413 O\n0.920070 0.720865 0.633635 O\n0.749085 0.711931 0.611569 O\n0.115770 0.097642 0.901909 O\n0.999513 0.786834 0.388362 O\n0.331581 0.215364 0.632587 O\n0.668419 0.784636 0.367413 O\n0.000487 0.213166 0.611638 O\n0.884230 0.902358 0.098091 O\n0.250915 0.288069 0.388431 O\n0.079930 0.279135 0.366365 O\n0.668419 0.215364 0.132587 O\n0.498702 0.201865 0.111238 O\n0.867347 0.598316 0.401866 O\n0.749085 0.288069 0.888431 O\n0.079930 0.720865 0.133635 O\n0.417303 0.277118 0.867409 O\n0.752708 0.710282 0.115017 O\n0.633738 0.405671 0.596295 O\n0.000487 0.786834 0.888362 O\n0.830057 0.779364 0.867111 O\n0.417303 0.722882 0.632591 O\n0.619101 0.090683 0.901089 O\n0.498702 0.798135 0.388762 O\n0.830057 0.220636 0.632889 O\n0.501298 0.201865 0.611238 O\n0.380899 0.909317 0.098911 O\n0.132653 0.598316 0.901866 O\n0.752708 0.289718 0.384983 O\n0.582697 0.277118 0.367409 O\n0.582697 0.722882 0.132591 O\n0.884230 0.097642 0.401909 O\n0.501298 0.798135 0.888762 O\n0.633738 0.594329 0.903705 O\n0.380899 0.090683 0.401089 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Sc",
"Zn",
"Si",
"O"
],
"chemical_system": "Ca-Na-O-Sc-Si-Zn",
"density": 3.5546390989546155,
"density_atomic": 0.08622313276764804,
"volume": 927.8252532946352,
"volume_molar": 6.984367845028684,
"formula_full": "Na2 Ca6 Sc2 Zn6 Si16 O48",
"formula_reduced": "NaCa3ScZn3(SiO3)8",
"formula_anonymous": "ABC3D3E8F24",
"energy": -607.53995223,
"energy_per_atom": -7.5942494028750005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.56395223,
"band_gap": 4.2163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0144862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.158000Z",
"spacegroup": 13
},
{
"id": "mp-1194580",
"created_at": "2022-09-04T14:39:21.052914Z",
"structure_string": "Rb4 Na8 B24 Cl4 O40\n1.0\n8.403083 0.000000 0.000000\n0.000000 9.738730 0.000000\n0.000000 0.000000 12.874379\nRb Na B Cl O\n4 8 24 4 40\ndirect\n0.520012 0.252268 0.237987 Rb\n0.979988 0.747732 0.737987 Rb\n0.020012 0.247732 0.762013 Rb\n0.479988 0.752268 0.262013 Rb\n0.729477 0.003338 0.464737 Na\n0.770523 0.996662 0.964737 Na\n0.229477 0.496662 0.535263 Na\n0.270523 0.503338 0.035263 Na\n0.539654 0.220017 0.742323 Na\n0.960346 0.779983 0.242323 Na\n0.039654 0.279983 0.257677 Na\n0.460346 0.720017 0.757677 Na\n0.451480 0.238643 0.977823 B\n0.048520 0.761357 0.477823 B\n0.951480 0.261357 0.022177 B\n0.548520 0.738643 0.522177 B\n0.541442 0.265623 0.512975 B\n0.958558 0.734377 0.012975 B\n0.041442 0.234377 0.487025 B\n0.458558 0.765623 0.987025 B\n0.800190 0.504731 0.272928 B\n0.699810 0.495269 0.772928 B\n0.300190 0.995269 0.727072 B\n0.199810 0.004731 0.227072 B\n0.791791 0.367275 0.439114 B\n0.708209 0.632725 0.939114 B\n0.291791 0.132725 0.560886 B\n0.208209 0.867275 0.060886 B\n0.882860 0.500606 0.078359 B\n0.617140 0.499394 0.578359 B\n0.382860 0.999394 0.921641 B\n0.117140 0.000606 0.421641 B\n0.208390 0.135613 0.059541 B\n0.291610 0.864387 0.559541 B\n0.708390 0.364387 0.940459 B\n0.791610 0.635613 0.440459 B\n0.258511 0.487005 0.304337 Cl\n0.241489 0.512995 0.804337 Cl\n0.758511 0.012995 0.695663 Cl\n0.741489 0.987005 0.195663 Cl\n0.718540 0.501357 0.479891 O\n0.781460 0.498643 0.979891 O\n0.218540 0.998643 0.520109 O\n0.281460 0.001357 0.020109 O\n0.778698 0.504568 0.167680 O\n0.721302 0.495432 0.667680 O\n0.278698 0.995432 0.832320 O\n0.221302 0.004568 0.332320 O\n0.312592 0.250462 0.033721 O\n0.187408 0.749538 0.533721 O\n0.812592 0.249538 0.966279 O\n0.687408 0.750462 0.466279 O\n0.677879 0.255316 0.454069 O\n0.822121 0.744684 0.954069 O\n0.177879 0.244684 0.545931 O\n0.322121 0.755316 0.045931 O\n0.486507 0.122846 0.920390 O\n0.013493 0.877154 0.420390 O\n0.986507 0.377154 0.079610 O\n0.513493 0.622846 0.579610 O\n0.550818 0.349095 0.984959 O\n0.949182 0.650905 0.484959 O\n0.050818 0.150905 0.015041 O\n0.449182 0.849095 0.515041 O\n0.813605 0.382228 0.325344 O\n0.686395 0.617772 0.825344 O\n0.313605 0.117772 0.674656 O\n0.186395 0.882228 0.174656 O\n0.441844 0.155516 0.507930 O\n0.058156 0.844484 0.007930 O\n0.941844 0.344484 0.492070 O\n0.558156 0.655516 0.992070 O\n0.796034 0.627581 0.325487 O\n0.703966 0.372419 0.825487 O\n0.296034 0.872419 0.674513 O\n0.203966 0.127581 0.174513 O\n0.510741 0.378464 0.574876 O\n0.989259 0.621536 0.074876 O\n0.010741 0.121536 0.425124 O\n0.489259 0.878464 0.925124 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Rb",
"Na",
"B",
"Cl",
"O"
],
"chemical_system": "B-Cl-Na-O-Rb",
"density": 2.4698028449009533,
"density_atomic": 0.07593162922644352,
"volume": 1053.579395240207,
"volume_molar": 7.93100427496525,
"formula_full": "Rb4 Na8 B24 Cl4 O40",
"formula_reduced": "RbNa2B6ClO10",
"formula_anonymous": "ABC2D6E10",
"energy": -598.55109465,
"energy_per_atom": -7.481888683125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -568.61509465,
"band_gap": 5.1287,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001113,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:28.393000Z",
"spacegroup": 19
},
{
"id": "mp-570061",
"created_at": "2022-09-04T14:39:23.227646Z",
"structure_string": "Nd24 N8 Cl48\n1.0\n10.579504 0.000000 0.000000\n0.000000 11.360329 0.000000\n0.000000 0.000000 16.512510\nNd N Cl\n24 8 48\ndirect\n0.987754 0.712642 0.548147 Nd\n0.655648 0.462431 0.676911 Nd\n0.487754 0.712642 0.951853 Nd\n0.844352 0.962431 0.676911 Nd\n0.512246 0.212642 0.548147 Nd\n0.640243 0.020698 0.938801 Nd\n0.512246 0.287358 0.048147 Nd\n0.344352 0.962431 0.823089 Nd\n0.859757 0.520698 0.938801 Nd\n0.359757 0.979302 0.061199 Nd\n0.344352 0.537569 0.323089 Nd\n0.640243 0.479302 0.438801 Nd\n0.012246 0.212642 0.951853 Nd\n0.859757 0.979302 0.438801 Nd\n0.140243 0.479302 0.061199 Nd\n0.012246 0.287358 0.451853 Nd\n0.487754 0.787358 0.451853 Nd\n0.655648 0.037569 0.176911 Nd\n0.155648 0.037569 0.323089 Nd\n0.987754 0.787358 0.048147 Nd\n0.844352 0.537569 0.176911 Nd\n0.359757 0.520698 0.561199 Nd\n0.155648 0.462431 0.823089 Nd\n0.140243 0.020698 0.561199 Nd\n0.951495 0.592576 0.060487 N\n0.451495 0.592576 0.439513 N\n0.048505 0.407424 0.939513 N\n0.048505 0.092576 0.439513 N\n0.548505 0.407424 0.560487 N\n0.951495 0.907424 0.560487 N\n0.548505 0.092576 0.060487 N\n0.451495 0.907424 0.939513 N\n0.471378 0.316082 0.374903 Cl\n0.631181 0.933721 0.339850 Cl\n0.251523 0.785558 0.544251 Cl\n0.896003 0.423420 0.772305 Cl\n0.028622 0.683918 0.874903 Cl\n0.834035 0.783597 0.185581 Cl\n0.471378 0.183918 0.874903 Cl\n0.334035 0.716403 0.814419 Cl\n0.528622 0.683918 0.625097 Cl\n0.528622 0.816082 0.125097 Cl\n0.971378 0.183918 0.625097 Cl\n0.356020 0.470817 0.945738 Cl\n0.396003 0.423420 0.727695 Cl\n0.368819 0.433721 0.160150 Cl\n0.131181 0.566279 0.660150 Cl\n0.368819 0.066279 0.660150 Cl\n0.971378 0.316082 0.125097 Cl\n0.251523 0.714442 0.044251 Cl\n0.643980 0.529183 0.054262 Cl\n0.165965 0.216403 0.814419 Cl\n0.603997 0.576580 0.272305 Cl\n0.896003 0.076580 0.272305 Cl\n0.103997 0.576580 0.227695 Cl\n0.165965 0.283597 0.314419 Cl\n0.748477 0.214442 0.455749 Cl\n0.748477 0.285558 0.955749 Cl\n0.868819 0.433721 0.339850 Cl\n0.834035 0.716403 0.685581 Cl\n0.356020 0.029183 0.445738 Cl\n0.028622 0.816082 0.374903 Cl\n0.751523 0.714442 0.455749 Cl\n0.603997 0.923420 0.772305 Cl\n0.643980 0.970817 0.554262 Cl\n0.856020 0.029183 0.054262 Cl\n0.665965 0.283597 0.185581 Cl\n0.631181 0.566279 0.839850 Cl\n0.131181 0.933721 0.160150 Cl\n0.868819 0.066279 0.839850 Cl\n0.751523 0.785558 0.955749 Cl\n0.248477 0.285558 0.544251 Cl\n0.143980 0.529183 0.445738 Cl\n0.143980 0.970817 0.945738 Cl\n0.334035 0.783597 0.314419 Cl\n0.103997 0.923420 0.727695 Cl\n0.665965 0.216403 0.685581 Cl\n0.396003 0.076580 0.227695 Cl\n0.856020 0.470817 0.554262 Cl\n0.248477 0.214442 0.044251 Cl\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Nd",
"N",
"Cl"
],
"chemical_system": "Cl-N-Nd",
"density": 4.414201036499993,
"density_atomic": 0.04031073133128428,
"volume": 1984.5831955401352,
"volume_molar": 14.939299191841624,
"formula_full": "Nd24 N8 Cl48",
"formula_reduced": "Nd3NCl6",
"formula_anonymous": "AB3C6",
"energy": -475.03626098,
"energy_per_atom": -5.93795326225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -442.67626098,
"band_gap": 3.3706,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044922,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.631000Z",
"spacegroup": 61
},
{
"id": "mp-758376",
"created_at": "2022-09-04T14:39:25.890398Z",
"structure_string": "Li12 Sn8 P12 O48\n1.0\n9.389081 0.000000 0.000000\n0.000000 8.907067 0.000000\n0.000000 0.882964 12.511781\nLi Sn P O\n12 8 12 48\ndirect\n0.230551 0.707292 0.911389 Li\n0.572119 0.500000 0.750000 Li\n0.230551 0.292708 0.588611 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.769449 0.707292 0.411389 Li\n0.867842 0.000000 0.750000 Li\n0.427881 0.500000 0.250000 Li\n0.132158 0.000000 0.250000 Li\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.769449 0.292708 0.088611 Li\n0.990487 0.706854 0.640702 Sn\n0.511609 0.824425 0.833598 Sn\n0.990487 0.293146 0.859298 Sn\n0.488391 0.824425 0.333598 Sn\n0.009513 0.706854 0.140702 Sn\n0.511609 0.175575 0.666402 Sn\n0.009513 0.293146 0.359298 Sn\n0.488391 0.175575 0.166402 Sn\n0.272538 0.500000 0.750000 P\n0.848415 0.657988 0.896364 P\n0.654876 0.796046 0.590574 P\n0.151585 0.657988 0.396364 P\n0.654876 0.203954 0.909426 P\n0.150827 0.000000 0.750000 P\n0.848415 0.342012 0.603636 P\n0.345124 0.796046 0.090574 P\n0.345124 0.203954 0.409426 P\n0.151585 0.342012 0.103636 P\n0.727462 0.500000 0.250000 P\n0.849173 0.000000 0.250000 P\n0.234746 0.877261 0.810642 O\n0.621544 0.040608 0.888603 O\n0.043690 0.935992 0.662266 O\n0.365088 0.564921 0.836752 O\n0.175753 0.373377 0.802260 O\n0.686551 0.644900 0.910232 O\n0.917751 0.749119 0.985892 O\n0.175753 0.626623 0.697740 O\n0.581208 0.264054 0.008582 O\n0.082249 0.749119 0.485892 O\n0.043690 0.064008 0.837734 O\n0.626777 0.684019 0.684898 O\n0.378456 0.040608 0.388603 O\n0.920849 0.501761 0.896542 O\n0.889697 0.749968 0.788393 O\n0.365088 0.435079 0.663248 O\n0.626777 0.315981 0.815102 O\n0.110303 0.749968 0.288393 O\n0.820677 0.797711 0.556864 O\n0.581208 0.735946 0.491418 O\n0.079151 0.501761 0.396542 O\n0.234746 0.122739 0.689358 O\n0.820677 0.202289 0.943136 O\n0.313449 0.644900 0.410232 O\n0.686551 0.355100 0.589768 O\n0.179323 0.797711 0.056864 O\n0.920849 0.498239 0.603458 O\n0.765254 0.877261 0.310642 O\n0.418792 0.264054 0.508582 O\n0.179323 0.202289 0.443136 O\n0.373223 0.684019 0.184898 O\n0.889697 0.250032 0.711607 O\n0.634912 0.564921 0.336752 O\n0.110303 0.250032 0.211607 O\n0.621544 0.959392 0.611397 O\n0.079151 0.498239 0.103458 O\n0.373223 0.315981 0.315102 O\n0.956310 0.935992 0.162266 O\n0.917751 0.250881 0.514108 O\n0.418792 0.735946 0.991418 O\n0.824247 0.373377 0.302260 O\n0.313449 0.355100 0.089768 O\n0.082249 0.250881 0.014108 O\n0.824247 0.626623 0.197740 O\n0.634912 0.435079 0.163248 O\n0.956310 0.064008 0.337734 O\n0.378456 0.959392 0.111397 O\n0.765254 0.122739 0.189358 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Sn",
"P",
"O"
],
"chemical_system": "Li-O-P-Sn",
"density": 3.447923325597096,
"density_atomic": 0.07645625966705544,
"volume": 1046.349904486258,
"volume_molar": 7.8765830112860025,
"formula_full": "Li12 Sn8 P12 O48",
"formula_reduced": "Li3Sn2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -554.9078717,
"energy_per_atom": -6.93634839625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.9318717,
"band_gap": 1.7405,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.402000Z",
"spacegroup": 13
},
{
"id": "mp-510635",
"created_at": "2022-09-04T14:39:18.078520Z",
"structure_string": "K2 Na4 Li2 Ti4 Fe4 Si16 O48\n1.0\n6.404942 8.293112 0.000000\n-6.404942 8.293112 0.000000\n0.000000 4.328299 9.125070\nK Na Li Ti Fe Si O\n2 4 2 4 4 16 48\ndirect\n0.584019 0.418172 0.254871 K\n0.418172 0.584019 0.754871 K\n0.534903 0.938247 0.311954 Na\n0.938247 0.534903 0.811954 Na\n0.463021 0.058922 0.710547 Na\n0.058922 0.463021 0.210547 Na\n0.061454 0.933076 0.265074 Li\n0.933076 0.061454 0.765074 Li\n0.330805 0.983207 0.110374 Ti\n0.983207 0.330805 0.610374 Ti\n0.860198 0.962153 0.122307 Ti\n0.962153 0.860198 0.622307 Ti\n0.656337 0.020967 0.907218 Fe\n0.020967 0.656337 0.407218 Fe\n0.147901 0.029420 0.892753 Fe\n0.029420 0.147901 0.392753 Fe\n0.448257 0.260249 0.066393 Si\n0.260249 0.448257 0.566393 Si\n0.548772 0.740601 0.947583 Si\n0.740601 0.548772 0.447583 Si\n0.248952 0.705162 0.088234 Si\n0.705162 0.248952 0.588234 Si\n0.754126 0.289508 0.921589 Si\n0.289508 0.754126 0.421589 Si\n0.756909 0.703450 0.116442 Si\n0.703450 0.756909 0.616442 Si\n0.248928 0.294454 0.895193 Si\n0.294454 0.248928 0.395193 Si\n0.958978 0.253854 0.084637 Si\n0.253854 0.958978 0.584637 Si\n0.040566 0.748866 0.922880 Si\n0.748866 0.040566 0.422880 Si\n0.992747 0.093040 0.077200 O\n0.093040 0.992747 0.577200 O\n0.992665 0.906404 0.935308 O\n0.906404 0.992665 0.435308 O\n0.222286 0.870801 0.075539 O\n0.870801 0.222286 0.575539 O\n0.787182 0.125529 0.938850 O\n0.125529 0.787182 0.438850 O\n0.728318 0.055248 0.264775 O\n0.055248 0.728318 0.764775 O\n0.279330 0.945215 0.736564 O\n0.945215 0.279330 0.236564 O\n0.197448 0.060436 0.229281 O\n0.060436 0.197448 0.729281 O\n0.826347 0.928836 0.747057 O\n0.928836 0.826347 0.247057 O\n0.722309 0.866404 0.106488 O\n0.866404 0.722309 0.606488 O\n0.290408 0.130858 0.914226 O\n0.130858 0.290408 0.414226 O\n0.921482 0.653308 0.044278 O\n0.653308 0.921482 0.544278 O\n0.082112 0.340095 0.956597 O\n0.340095 0.082112 0.456597 O\n0.475489 0.095842 0.084238 O\n0.095842 0.475489 0.584238 O\n0.510960 0.901428 0.939526 O\n0.901428 0.510960 0.439526 O\n0.670466 0.662459 0.031334 O\n0.662459 0.670466 0.531334 O\n0.328898 0.343017 0.981473 O\n0.343017 0.328898 0.481473 O\n0.392528 0.292116 0.226671 O\n0.292116 0.392528 0.726671 O\n0.607298 0.713144 0.784673 O\n0.713144 0.607298 0.284673 O\n0.387104 0.820697 0.257926 O\n0.820697 0.387104 0.757926 O\n0.606581 0.185819 0.745699 O\n0.185819 0.606581 0.245699 O\n0.417662 0.656768 0.027975 O\n0.656768 0.417662 0.527975 O\n0.585207 0.336063 0.980231 O\n0.336063 0.585207 0.480231 O\n0.818272 0.329953 0.030291 O\n0.329953 0.818272 0.530291 O\n0.184592 0.679997 0.968905 O\n0.679997 0.184592 0.468905 O\n",
"nsites": 80,
"nelements": 7,
"elements": [
"K",
"Na",
"Li",
"Ti",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-K-Li-Na-O-Si-Ti",
"density": 3.111141651106303,
"density_atomic": 0.0825260492343658,
"volume": 969.3908861771383,
"volume_molar": 7.297260460024831,
"formula_full": "K2 Na4 Li2 Ti4 Fe4 Si16 O48",
"formula_reduced": "KNa2LiTi2Fe2(SiO3)8",
"formula_anonymous": "ABC2D2E2F8G24",
"energy": -641.33223616,
"energy_per_atom": -8.016652952,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -599.33223616,
"band_gap": 2.0557,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002132,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.126000Z",
"spacegroup": 9
},
{
"id": "mp-1185315",
"created_at": "2022-09-04T14:39:20.109423Z",
"structure_string": "Li12 La12 Mo8 O48\n1.0\n-6.374515 6.374515 6.374515\n6.374515 -6.374515 6.374515\n6.374515 6.374515 -6.374515\nLi La Mo O\n12 12 8 48\ndirect\n0.750000 0.375000 0.625000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.750000 0.875000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.875000 0.250000 0.125000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.625000 0.375000 Li\n0.250000 0.375000 0.125000 La\n0.375000 0.125000 0.250000 La\n0.375000 0.750000 0.125000 La\n0.875000 0.750000 0.625000 La\n0.125000 0.375000 0.750000 La\n0.750000 0.125000 0.375000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.625000 0.250000 La\n0.125000 0.250000 0.375000 La\n0.625000 0.250000 0.875000 La\n0.750000 0.625000 0.875000 La\n0.625000 0.875000 0.750000 La\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.000000 Mo\n0.500000 0.000000 0.500000 Mo\n0.500000 0.500000 0.500000 Mo\n0.000000 0.500000 0.500000 Mo\n0.000000 0.000000 0.500000 Mo\n0.500000 0.500000 0.000000 Mo\n0.500000 0.000000 0.000000 Mo\n0.193510 0.580122 0.170878 O\n0.329122 0.919878 0.306490 O\n0.693510 0.522631 0.613388 O\n0.886612 0.977369 0.806490 O\n0.613388 0.693510 0.522631 O\n0.977369 0.806490 0.886612 O\n0.022631 0.329122 0.909243 O\n0.590757 0.170878 0.477369 O\n0.193510 0.113388 0.022631 O\n0.477369 0.386612 0.306490 O\n0.113388 0.590757 0.919878 O\n0.580122 0.909243 0.386612 O\n0.329122 0.909243 0.022631 O\n0.477369 0.590757 0.170878 O\n0.919878 0.113388 0.590757 O\n0.909243 0.386612 0.580122 O\n0.306490 0.329122 0.919878 O\n0.580122 0.170878 0.193510 O\n0.829122 0.806490 0.419878 O\n0.080122 0.693510 0.670878 O\n0.829122 0.522631 0.409243 O\n0.090757 0.977369 0.670878 O\n0.386612 0.580122 0.909243 O\n0.590757 0.919878 0.113388 O\n0.613388 0.419878 0.090757 O\n0.409243 0.080122 0.886612 O\n0.170878 0.477369 0.590757 O\n0.909243 0.022631 0.329122 O\n0.919878 0.306490 0.329122 O\n0.170878 0.193510 0.580122 O\n0.693510 0.670878 0.080122 O\n0.419878 0.829122 0.806490 O\n0.080122 0.886612 0.409243 O\n0.090757 0.613388 0.419878 O\n0.522631 0.409243 0.829122 O\n0.670878 0.090757 0.977369 O\n0.886612 0.409243 0.080122 O\n0.419878 0.090757 0.613388 O\n0.522631 0.613388 0.693510 O\n0.806490 0.886612 0.977369 O\n0.977369 0.670878 0.090757 O\n0.409243 0.829122 0.522631 O\n0.386612 0.306490 0.477369 O\n0.022631 0.193510 0.113388 O\n0.113388 0.022631 0.193510 O\n0.306490 0.477369 0.386612 O\n0.670878 0.080122 0.693510 O\n0.806490 0.419878 0.829122 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"La",
"Mo",
"O"
],
"chemical_system": "La-Li-Mo-O",
"density": 5.265853947480374,
"density_atomic": 0.07721266696117739,
"volume": 1036.099427056756,
"volume_molar": 7.79942073886392,
"formula_full": "Li12 La12 Mo8 O48",
"formula_reduced": "Li3La3(MoO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -638.4754477,
"energy_per_atom": -7.98094309625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -579.8834477,
"band_gap": 2.8495,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0187419,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.624000Z",
"spacegroup": 230
},
{
"id": "mp-1327823",
"created_at": "2022-09-04T14:39:20.422814Z",
"structure_string": "Ca12 Ni8 Ge12 O48\n1.0\n-6.196481 6.196481 6.196481\n6.196481 -6.196481 6.196481\n6.196481 6.196481 -6.196481\nCa Ni Ge O\n12 8 12 48\ndirect\n0.250000 0.875000 0.625000 Ca\n0.750000 0.625000 0.875000 Ca\n0.625000 0.875000 0.750000 Ca\n0.875000 0.625000 0.250000 Ca\n0.625000 0.250000 0.875000 Ca\n0.875000 0.750000 0.625000 Ca\n0.750000 0.125000 0.375000 Ca\n0.250000 0.375000 0.125000 Ca\n0.375000 0.125000 0.250000 Ca\n0.125000 0.375000 0.750000 Ca\n0.375000 0.750000 0.125000 Ca\n0.125000 0.250000 0.375000 Ca\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.125000 0.750000 0.875000 Ge\n0.875000 0.250000 0.125000 Ge\n0.625000 0.375000 0.250000 Ge\n0.750000 0.875000 0.125000 Ge\n0.875000 0.125000 0.750000 Ge\n0.250000 0.625000 0.375000 Ge\n0.750000 0.375000 0.625000 Ge\n0.250000 0.125000 0.875000 Ge\n0.125000 0.875000 0.250000 Ge\n0.375000 0.625000 0.750000 Ge\n0.625000 0.750000 0.375000 Ge\n0.375000 0.250000 0.625000 Ge\n0.415971 0.815140 0.796574 O\n0.880604 0.399170 0.084029 O\n0.100830 0.981434 0.684860 O\n0.518566 0.619396 0.703426 O\n0.684860 0.084029 0.703426 O\n0.619396 0.703426 0.518566 O\n0.619396 0.415971 0.100830 O\n0.703426 0.518566 0.619396 O\n0.815140 0.518566 0.399170 O\n0.981434 0.796574 0.880604 O\n0.796574 0.880604 0.981434 O\n0.703426 0.684860 0.084029 O\n0.415971 0.100830 0.619396 O\n0.399170 0.815140 0.518566 O\n0.084029 0.703426 0.684860 O\n0.100830 0.619396 0.415971 O\n0.518566 0.399170 0.815140 O\n0.084029 0.880604 0.399170 O\n0.981434 0.684860 0.100830 O\n0.184860 0.481434 0.600830 O\n0.684860 0.100830 0.981434 O\n0.796574 0.415971 0.815140 O\n0.399170 0.084029 0.880604 O\n0.880604 0.981434 0.796574 O\n0.584029 0.184860 0.203426 O\n0.119396 0.600830 0.915971 O\n0.899170 0.018566 0.315140 O\n0.481434 0.380604 0.296574 O\n0.315140 0.915971 0.296574 O\n0.380604 0.296574 0.481434 O\n0.380604 0.584029 0.899170 O\n0.296574 0.481434 0.380604 O\n0.119396 0.018566 0.203426 O\n0.600830 0.915971 0.119396 O\n0.203426 0.584029 0.184860 O\n0.184860 0.203426 0.584029 O\n0.315140 0.899170 0.018566 O\n0.018566 0.315140 0.899170 O\n0.915971 0.119396 0.600830 O\n0.481434 0.600830 0.184860 O\n0.899170 0.380604 0.584029 O\n0.915971 0.296574 0.315140 O\n0.600830 0.184860 0.481434 O\n0.584029 0.899170 0.380604 O\n0.296574 0.315140 0.915971 O\n0.203426 0.119396 0.018566 O\n0.018566 0.203426 0.119396 O\n0.815140 0.796574 0.415971 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Ca",
"Ni",
"Ge",
"O"
],
"chemical_system": "Ca-Ge-Ni-O",
"density": 4.519350649343028,
"density_atomic": 0.08406101479072729,
"volume": 951.6896768277504,
"volume_molar": 7.1640114921195295,
"formula_full": "Ca12 Ni8 Ge12 O48",
"formula_reduced": "Ca3Ni2(GeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -544.66864786,
"energy_per_atom": -6.808358098249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -491.36464786,
"band_gap": 0.2915000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0887347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.114000Z",
"spacegroup": 230
}
]
}