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=volume&page=12175",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=12173",
"results": [
{
"id": "mp-1104326",
"created_at": "2022-09-04T14:46:00.299179Z",
"structure_string": "Ho2 V2 O8\n1.0\n-9.995653 9.995653 10.950731\n9.995653 -9.995653 10.950731\n9.995653 9.995653 -10.950731\nHo V O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 V\n0.250000 0.750000 0.500000 V\n0.547076 0.476862 0.929786 O\n0.226862 0.797076 0.429786 O\n0.367290 0.797076 0.570214 O\n0.547076 0.617290 0.070214 O\n0.202924 0.773138 0.570214 O\n0.523138 0.452924 0.070214 O\n0.382710 0.452924 0.929786 O\n0.202924 0.632710 0.429786 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ho",
"V",
"O"
],
"chemical_system": "Ho-O-V",
"density": 0.21237778961738732,
"density_atomic": 0.002741926453734511,
"volume": 4376.485001505408,
"volume_molar": 219.63173927578646,
"formula_full": "Ho2 V2 O8",
"formula_reduced": "HoVO4",
"formula_anonymous": "ABC4",
"energy": -70.50675672,
"energy_per_atom": -5.87556306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.61075672,
"band_gap": 0.8788999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.6089358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:19.972000Z",
"spacegroup": 141
},
{
"id": "mp-1213542",
"created_at": "2022-09-04T14:43:13.483348Z",
"structure_string": "Na64 Zn44 Sn64\n1.0\n16.143664 -0.000000 0.000000\n8.071832 -14.149787 9.592747\n8.071832 -14.149787 -9.592747\nNa Zn Sn\n64 44 64\ndirect\n0.440223 0.037039 0.737383 Na\n0.559777 0.962961 0.262617 Na\n0.559777 0.262617 0.962961 Na\n0.785355 0.237383 0.537039 Na\n0.440223 0.737383 0.037039 Na\n0.214645 0.762617 0.462961 Na\n0.214645 0.462961 0.762617 Na\n0.785355 0.537039 0.237383 Na\n0.743297 0.558881 0.558881 Na\n0.256703 0.441119 0.441119 Na\n0.138941 0.058881 0.058881 Na\n0.861059 0.941119 0.941119 Na\n0.145753 0.869913 0.869913 Na\n0.854247 0.130087 0.130087 Na\n0.114421 0.369913 0.369913 Na\n0.885579 0.630087 0.630087 Na\n0.157714 0.240416 0.601592 Na\n0.842286 0.759584 0.398408 Na\n0.842286 0.398408 0.759584 Na\n0.000278 0.101592 0.740416 Na\n0.157714 0.601592 0.240416 Na\n0.999722 0.898408 0.259584 Na\n0.999722 0.259584 0.898408 Na\n0.000278 0.740416 0.101592 Na\n0.336743 0.767034 0.576303 Na\n0.663257 0.232965 0.423697 Na\n0.663257 0.423697 0.232965 Na\n0.319919 0.076303 0.267035 Na\n0.336743 0.576303 0.767034 Na\n0.680081 0.923697 0.732966 Na\n0.680081 0.732966 0.923697 Na\n0.319919 0.267035 0.076303 Na\n0.585377 0.760609 0.446305 Na\n0.414623 0.239391 0.553695 Na\n0.414623 0.553695 0.239391 Na\n0.207709 0.946305 0.260609 Na\n0.585377 0.446305 0.760609 Na\n0.792291 0.053695 0.739391 Na\n0.792291 0.739391 0.053695 Na\n0.207709 0.260609 0.946305 Na\n0.214419 0.942791 0.638124 Na\n0.785581 0.057209 0.361876 Na\n0.785581 0.361876 0.057209 Na\n0.204667 0.138124 0.442791 Na\n0.214419 0.638124 0.942791 Na\n0.795333 0.861876 0.557209 Na\n0.795333 0.557209 0.861876 Na\n0.204667 0.442791 0.138124 Na\n0.394557 0.250000 0.750000 Na\n0.605443 0.750000 0.250000 Na\n0.605443 0.250000 0.750000 Na\n0.394557 0.750000 0.250000 Na\n0.301922 0.921277 0.921277 Na\n0.698078 0.078723 0.078723 Na\n0.855524 0.421277 0.421277 Na\n0.144476 0.578723 0.578723 Na\n0.393439 0.051178 0.557146 Na\n0.606561 0.948822 0.442854 Na\n0.606561 0.442854 0.948822 Na\n0.998237 0.057146 0.551178 Na\n0.393439 0.557146 0.051178 Na\n0.001763 0.942854 0.448822 Na\n0.001763 0.448822 0.942854 Na\n0.998237 0.551178 0.057146 Na\n0.374010 0.895914 0.741080 Zn\n0.625990 0.104086 0.258920 Zn\n0.625990 0.258920 0.104086 Zn\n0.988997 0.241080 0.395914 Zn\n0.374010 0.741080 0.895914 Zn\n0.011003 0.758920 0.604086 Zn\n0.011003 0.604086 0.758920 Zn\n0.988997 0.395914 0.241080 Zn\n0.497669 0.917556 0.917556 Zn\n0.502331 0.082444 0.082444 Zn\n0.667219 0.417556 0.417556 Zn\n0.332781 0.582444 0.582444 Zn\n0.674488 0.741932 0.741932 Zn\n0.325512 0.258068 0.258068 Zn\n0.841648 0.241932 0.241932 Zn\n0.158352 0.758068 0.758068 Zn\n0.509318 0.670873 0.670873 Zn\n0.490682 0.329127 0.329127 Zn\n0.148937 0.170873 0.170873 Zn\n0.851063 0.829127 0.829127 Zn\n0.555761 0.892739 0.648225 Zn\n0.444239 0.107261 0.351775 Zn\n0.444239 0.351775 0.107261 Zn\n0.903276 0.148225 0.392739 Zn\n0.555761 0.648225 0.892739 Zn\n0.096724 0.851775 0.607261 Zn\n0.096724 0.607261 0.851775 Zn\n0.903276 0.392739 0.148225 Zn\n0.454872 0.848424 0.606210 Zn\n0.545128 0.151576 0.393790 Zn\n0.545128 0.393790 0.151576 Zn\n0.090494 0.106210 0.348424 Zn\n0.454872 0.606210 0.848424 Zn\n0.909506 0.893790 0.651576 Zn\n0.909506 0.651576 0.893790 Zn\n0.090494 0.348424 0.106210 Zn\n0.358436 0.063698 0.922342 Zn\n0.641564 0.936302 0.077658 Zn\n0.641564 0.077658 0.936302 Zn\n0.655525 0.422342 0.563698 Zn\n0.358436 0.922342 0.063698 Zn\n0.344475 0.577658 0.436302 Zn\n0.344475 0.436302 0.577658 Zn\n0.655525 0.563698 0.422342 Zn\n0.102910 0.055957 0.897361 Sn\n0.897090 0.944043 0.102639 Sn\n0.897090 0.102639 0.944043 Sn\n0.943772 0.397361 0.555957 Sn\n0.102910 0.897361 0.055957 Sn\n0.056228 0.602639 0.444043 Sn\n0.056228 0.444043 0.602639 Sn\n0.943772 0.555957 0.397361 Sn\n0.392125 0.954721 0.455151 Sn\n0.607875 0.045279 0.544849 Sn\n0.607875 0.544849 0.045279 Sn\n0.198002 0.955151 0.454721 Sn\n0.392125 0.455151 0.954721 Sn\n0.801998 0.044849 0.545279 Sn\n0.801998 0.545279 0.044849 Sn\n0.198002 0.454721 0.955151 Sn\n0.388436 0.861564 0.361564 Sn\n0.611564 0.138436 0.638436 Sn\n0.611564 0.638436 0.138436 Sn\n0.388436 0.361564 0.861564 Sn\n0.451373 0.673659 0.432857 Sn\n0.548627 0.326341 0.567143 Sn\n0.548627 0.567143 0.326341 Sn\n0.442111 0.932857 0.173659 Sn\n0.451373 0.432857 0.673659 Sn\n0.557889 0.067143 0.826341 Sn\n0.557889 0.826341 0.067143 Sn\n0.442111 0.173659 0.932857 Sn\n0.509963 0.829496 0.829496 Sn\n0.490037 0.170504 0.170504 Sn\n0.831045 0.329496 0.329496 Sn\n0.168955 0.670504 0.670504 Sn\n0.522387 0.582755 0.582755 Sn\n0.477613 0.417245 0.417245 Sn\n0.312103 0.082755 0.082755 Sn\n0.687897 0.917245 0.917245 Sn\n0.336481 0.755896 0.755896 Sn\n0.663519 0.244104 0.244104 Sn\n0.151727 0.255896 0.255896 Sn\n0.848273 0.744104 0.744104 Sn\n0.235479 0.157474 0.815548 Sn\n0.764521 0.842526 0.184452 Sn\n0.764521 0.184452 0.842526 Sn\n0.791499 0.315548 0.657474 Sn\n0.235479 0.815548 0.157474 Sn\n0.208501 0.684452 0.342526 Sn\n0.208501 0.342526 0.684452 Sn\n0.791499 0.657474 0.315548 Sn\n0.232972 0.050036 0.730563 Sn\n0.767028 0.949964 0.269437 Sn\n0.767028 0.269437 0.949964 Sn\n0.986430 0.230563 0.550036 Sn\n0.232972 0.730563 0.050036 Sn\n0.013570 0.769437 0.449964 Sn\n0.013570 0.449964 0.769437 Sn\n0.986430 0.550036 0.230563 Sn\n0.656631 0.752167 0.590136 Sn\n0.343369 0.247833 0.409864 Sn\n0.343369 0.409864 0.247833 Sn\n0.001067 0.090136 0.252167 Sn\n0.656631 0.590136 0.752167 Sn\n0.998933 0.909864 0.747833 Sn\n0.998933 0.747833 0.909864 Sn\n0.001067 0.252167 0.090136 Sn\n",
"nsites": 172,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Sn"
],
"chemical_system": "Na-Sn-Zn",
"density": 4.526630132273385,
"density_atomic": 0.03924672736292487,
"volume": 4382.53101741377,
"volume_molar": 15.34431318135566,
"formula_full": "Na64 Zn44 Sn64",
"formula_reduced": "Na16Zn11Sn16",
"formula_anonymous": "A11B16C16",
"energy": -423.5226022599999,
"energy_per_atom": -2.4623407108139532,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.5226022599999,
"band_gap": 0.0396999999999994,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002943,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.807000Z",
"spacegroup": 72
},
{
"id": "mp-1198815",
"created_at": "2022-09-04T14:39:05.157343Z",
"structure_string": "B64 P16 H144 Ir8 C64 Cl8\n1.0\n10.142126 0.000000 -0.122511\n0.000000 16.958640 0.000000\n-0.055650 0.000000 25.491459\nB P H Ir C Cl\n64 16 144 8 64 8\ndirect\n0.535158 0.198695 0.575649 B\n0.464842 0.698695 0.924351 B\n0.464842 0.801305 0.424351 B\n0.535158 0.301305 0.075649 B\n0.489625 0.084882 0.652867 B\n0.510375 0.584882 0.847133 B\n0.510375 0.915118 0.347133 B\n0.489625 0.415118 0.152867 B\n0.440125 0.113693 0.586462 B\n0.559875 0.613693 0.913538 B\n0.559875 0.886307 0.413538 B\n0.440125 0.386307 0.086462 B\n0.680272 0.179884 0.601850 B\n0.319728 0.679884 0.898150 B\n0.319728 0.820116 0.398150 B\n0.680272 0.320116 0.101850 B\n0.639444 0.044548 0.656305 B\n0.360556 0.544548 0.843695 B\n0.360556 0.955452 0.343695 B\n0.639444 0.455452 0.156305 B\n0.602796 0.112741 0.559283 B\n0.397204 0.612741 0.940717 B\n0.397204 0.887259 0.440717 B\n0.602796 0.387259 0.059283 B\n0.712305 0.077692 0.599768 B\n0.287695 0.577692 0.900232 B\n0.287695 0.922308 0.400232 B\n0.712305 0.422308 0.099768 B\n0.555204 0.040003 0.601326 B\n0.444796 0.540003 0.898674 B\n0.444796 0.959997 0.398674 B\n0.555204 0.459997 0.101326 B\n0.134949 0.854387 0.164235 B\n0.865051 0.354387 0.335765 B\n0.865051 0.145613 0.835765 B\n0.134949 0.645613 0.664235 B\n0.146804 0.904179 0.060468 B\n0.853196 0.404179 0.439532 B\n0.853196 0.095821 0.939532 B\n0.146804 0.595821 0.560468 B\n0.096723 0.937239 0.125335 B\n0.903277 0.437239 0.374665 B\n0.903277 0.062761 0.874665 B\n0.096723 0.562761 0.625335 B\n0.276702 0.822383 0.143304 B\n0.723298 0.322383 0.356696 B\n0.723298 0.177617 0.856696 B\n0.276702 0.677617 0.643304 B\n0.309576 0.903875 0.052342 B\n0.690424 0.403875 0.447658 B\n0.690424 0.096125 0.947658 B\n0.309576 0.596125 0.552342 B\n0.253455 0.922409 0.156886 B\n0.746545 0.422409 0.343114 B\n0.746545 0.077591 0.843114 B\n0.253455 0.577591 0.656886 B\n0.368723 0.900231 0.116219 B\n0.631277 0.400231 0.383781 B\n0.631277 0.099769 0.883781 B\n0.368723 0.599769 0.616219 B\n0.244773 0.963078 0.095353 B\n0.755227 0.463078 0.404647 B\n0.755227 0.036922 0.904647 B\n0.244773 0.536922 0.595353 B\n0.294978 0.218601 0.700636 P\n0.705022 0.718601 0.799364 P\n0.705022 0.781399 0.299364 P\n0.294978 0.281399 0.200636 P\n0.594385 0.327360 0.680930 P\n0.405615 0.827360 0.819070 P\n0.405615 0.672640 0.319070 P\n0.594385 0.172640 0.180930 P\n0.871135 0.802976 0.050333 P\n0.128865 0.302976 0.449667 P\n0.128865 0.197024 0.949667 P\n0.871135 0.697024 0.550333 P\n0.085194 0.664592 0.100972 P\n0.914806 0.164592 0.399028 P\n0.914806 0.335408 0.899028 P\n0.085194 0.835408 0.600972 P\n0.367404 0.130998 0.770337 H\n0.632596 0.630998 0.729663 H\n0.632596 0.869002 0.229663 H\n0.367404 0.369002 0.270337 H\n0.372327 0.230848 0.791079 H\n0.627673 0.730848 0.708921 H\n0.627673 0.769152 0.208921 H\n0.372327 0.269152 0.291079 H\n0.217218 0.180241 0.787579 H\n0.782782 0.680241 0.712421 H\n0.782782 0.819759 0.212421 H\n0.217218 0.319759 0.287579 H\n0.190233 0.095126 0.671676 H\n0.809767 0.595126 0.828324 H\n0.809767 0.904874 0.328324 H\n0.190233 0.404874 0.171676 H\n0.080152 0.159034 0.706168 H\n0.919848 0.659034 0.793832 H\n0.919848 0.840966 0.293832 H\n0.080152 0.340966 0.206168 H\n0.120386 0.178737 0.639648 H\n0.879614 0.678737 0.860352 H\n0.879614 0.821263 0.360352 H\n0.120386 0.321263 0.139648 H\n0.267966 0.360133 0.720124 H\n0.732034 0.860133 0.779876 H\n0.732034 0.639867 0.279876 H\n0.267966 0.139867 0.220124 H\n0.164523 0.328269 0.667375 H\n0.835477 0.828269 0.832625 H\n0.835477 0.671731 0.332625 H\n0.164523 0.171731 0.167375 H\n0.123868 0.303427 0.733223 H\n0.876132 0.803427 0.766777 H\n0.876132 0.696573 0.266777 H\n0.123868 0.196573 0.233223 H\n0.658910 0.378289 0.595659 H\n0.341090 0.878289 0.904341 H\n0.341090 0.621711 0.404341 H\n0.658910 0.121711 0.095659 H\n0.524811 0.432835 0.621999 H\n0.475189 0.932835 0.878001 H\n0.475189 0.567165 0.378001 H\n0.524811 0.067165 0.121999 H\n0.688877 0.448248 0.647022 H\n0.311123 0.948248 0.852978 H\n0.311123 0.551752 0.352978 H\n0.688877 0.051752 0.147022 H\n0.514460 0.348499 0.770319 H\n0.485540 0.848499 0.729681 H\n0.485540 0.651501 0.229681 H\n0.514460 0.151501 0.270319 H\n0.605952 0.430353 0.746533 H\n0.394048 0.930353 0.753467 H\n0.394048 0.569647 0.253467 H\n0.605952 0.069647 0.246533 H\n0.440751 0.416537 0.725020 H\n0.559249 0.916537 0.774980 H\n0.559249 0.583463 0.274980 H\n0.440751 0.083463 0.225020 H\n0.768170 0.266604 0.735678 H\n0.231830 0.766604 0.764322 H\n0.231830 0.733396 0.264322 H\n0.768170 0.233396 0.235678 H\n0.826547 0.290139 0.672196 H\n0.173453 0.790139 0.827804 H\n0.173453 0.709861 0.327804 H\n0.826547 0.209861 0.172196 H\n0.802576 0.367530 0.718670 H\n0.197424 0.867530 0.781330 H\n0.197424 0.632470 0.281330 H\n0.802576 0.132470 0.218670 H\n0.779830 0.670653 0.066822 H\n0.220170 0.170653 0.433178 H\n0.220170 0.329347 0.933178 H\n0.779830 0.829347 0.566822 H\n0.704950 0.745457 0.105674 H\n0.295050 0.245457 0.394326 H\n0.295050 0.254543 0.894326 H\n0.704950 0.754543 0.605674 H\n0.662333 0.736198 0.037952 H\n0.337667 0.236198 0.462048 H\n0.337667 0.263802 0.962048 H\n0.662333 0.763802 0.537952 H\n0.837715 0.945489 0.043749 H\n0.162285 0.445489 0.456251 H\n0.162285 0.054511 0.956251 H\n0.837715 0.554511 0.543749 H\n0.694726 0.889598 0.024808 H\n0.305274 0.389598 0.475192 H\n0.305274 0.110402 0.975192 H\n0.694726 0.610402 0.524808 H\n0.736402 0.902384 0.092531 H\n0.263598 0.402384 0.407469 H\n0.263598 0.097616 0.907469 H\n0.736402 0.597616 0.592531 H\n0.949996 0.736543 0.971973 H\n0.050004 0.236543 0.528027 H\n0.050004 0.263457 0.028027 H\n0.949996 0.763457 0.471973 H\n0.797030 0.786026 0.959281 H\n0.202970 0.286026 0.540719 H\n0.202970 0.213974 0.040719 H\n0.797030 0.713974 0.459281 H\n0.948576 0.840814 0.964942 H\n0.051424 0.340814 0.535058 H\n0.051424 0.159186 0.035058 H\n0.948576 0.659186 0.464942 H\n0.289530 0.654265 0.152426 H\n0.710470 0.154265 0.347574 H\n0.710470 0.345735 0.847574 H\n0.289530 0.845735 0.652426 H\n0.249223 0.564607 0.117983 H\n0.750777 0.064607 0.382017 H\n0.750777 0.435393 0.882017 H\n0.249223 0.935393 0.617983 H\n0.318733 0.646884 0.084129 H\n0.681267 0.146884 0.415871 H\n0.681267 0.353116 0.915871 H\n0.318733 0.853116 0.584129 H\n0.950955 0.624377 0.024350 H\n0.049045 0.124377 0.475650 H\n0.049045 0.375623 0.975650 H\n0.950955 0.875623 0.524350 H\n0.122220 0.630212 0.010017 H\n0.877780 0.130212 0.489983 H\n0.877780 0.369788 0.989983 H\n0.122220 0.869788 0.510017 H\n0.060298 0.548430 0.046289 H\n0.939702 0.048430 0.453711 H\n0.939702 0.451570 0.953711 H\n0.060298 0.951570 0.546289 H\n0.883361 0.620305 0.144810 H\n0.116639 0.120305 0.355190 H\n0.116639 0.379695 0.855190 H\n0.883361 0.879695 0.644810 H\n0.005034 0.544452 0.140965 H\n0.994966 0.044452 0.359035 H\n0.994966 0.455548 0.859035 H\n0.005034 0.955548 0.640965 H\n0.022070 0.621640 0.188388 H\n0.977930 0.121640 0.311612 H\n0.977930 0.378360 0.811612 H\n0.022070 0.878360 0.688388 H\n0.488857 0.210574 0.653734 Ir\n0.511143 0.710574 0.846266 Ir\n0.511143 0.789426 0.346266 Ir\n0.488857 0.289426 0.153734 Ir\n0.069323 0.802203 0.095750 Ir\n0.930677 0.302203 0.404250 Ir\n0.930677 0.197797 0.904250 Ir\n0.069323 0.697797 0.595750 Ir\n0.630185 0.126785 0.683783 C\n0.369815 0.626785 0.816217 C\n0.369815 0.873215 0.316217 C\n0.630185 0.373215 0.183783 C\n0.746134 0.133618 0.650599 C\n0.253866 0.633618 0.849401 C\n0.253866 0.866382 0.349401 C\n0.746134 0.366382 0.150599 C\n0.248434 0.819946 0.050744 C\n0.751566 0.319946 0.449256 C\n0.751566 0.180054 0.949256 C\n0.248434 0.680054 0.550744 C\n0.355420 0.812674 0.089842 C\n0.644580 0.312674 0.410158 C\n0.644580 0.187326 0.910158 C\n0.355420 0.687326 0.589842 C\n0.314046 0.187175 0.769092 C\n0.685954 0.687175 0.730908 C\n0.685954 0.812825 0.230908 C\n0.314046 0.312825 0.269092 C\n0.159139 0.156435 0.677143 C\n0.840861 0.656435 0.822857 C\n0.840861 0.843565 0.322857 C\n0.159139 0.343565 0.177143 C\n0.205412 0.311840 0.705863 C\n0.794588 0.811840 0.794137 C\n0.794588 0.688160 0.294137 C\n0.205412 0.188160 0.205863 C\n0.619084 0.404109 0.631572 C\n0.380916 0.904109 0.868428 C\n0.380916 0.595891 0.368428 C\n0.619084 0.095891 0.131572 C\n0.532041 0.385587 0.735897 C\n0.467959 0.885587 0.764103 C\n0.467959 0.614413 0.264103 C\n0.532041 0.114413 0.235897 C\n0.764295 0.310850 0.704275 C\n0.235705 0.810851 0.795725 C\n0.235705 0.689149 0.295725 C\n0.764295 0.189149 0.204275 C\n0.743411 0.731513 0.066836 C\n0.256589 0.231513 0.433164 C\n0.256589 0.268487 0.933164 C\n0.743411 0.768487 0.566836 C\n0.776723 0.894225 0.053284 C\n0.223277 0.394225 0.446716 C\n0.223277 0.105775 0.946716 C\n0.776723 0.605775 0.553284 C\n0.893256 0.790089 0.979703 C\n0.106744 0.290089 0.520297 C\n0.106744 0.209911 0.020297 C\n0.893256 0.709911 0.479703 C\n0.251816 0.629159 0.115465 C\n0.748184 0.129159 0.384535 C\n0.748184 0.370841 0.884535 C\n0.251816 0.870841 0.615465 C\n0.050610 0.612058 0.039547 C\n0.949390 0.112058 0.460453 C\n0.949390 0.387942 0.960453 C\n0.050610 0.887942 0.539547 C\n0.989201 0.607582 0.148275 C\n0.010799 0.107582 0.351725 C\n0.010799 0.392418 0.851725 C\n0.989201 0.892418 0.648275 C\n0.283852 0.089197 0.554377 Cl\n0.716148 0.589197 0.945623 Cl\n0.716148 0.910803 0.445623 Cl\n0.283852 0.410803 0.054377 Cl\n0.973828 0.012338 0.139257 Cl\n0.026172 0.512338 0.360743 Cl\n0.026172 0.987662 0.860743 Cl\n0.973828 0.487662 0.639257 Cl\n",
"nsites": 304,
"nelements": 6,
"elements": [
"B",
"P",
"H",
"Ir",
"C",
"Cl"
],
"chemical_system": "B-C-Cl-H-Ir-P",
"density": 1.485688866768228,
"density_atomic": 0.06933784193959255,
"volume": 4384.330280495984,
"volume_molar": 8.685215160354307,
"formula_full": "B64 P16 H144 Ir8 C64 Cl8",
"formula_reduced": "B8P2H18IrC8Cl",
"formula_anonymous": "ABC2D8E8F18",
"energy": -1625.61263646,
"energy_per_atom": -5.347409988355263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1620.70063646,
"band_gap": 0.2966,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9809745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.591000Z",
"spacegroup": 14
},
{
"id": "mp-560666",
"created_at": "2022-09-04T14:40:08.147654Z",
"structure_string": "K32 Nb16 Se88 O8\n1.0\n14.132398 0.000000 0.000000\n0.000000 16.395898 0.000000\n0.000000 0.000000 18.982246\nK Nb Se O\n32 16 88 8\ndirect\n0.234706 0.907293 0.803974 K\n0.977607 0.374448 0.404479 K\n0.747384 0.675105 0.547486 K\n0.252616 0.324895 0.452514 K\n0.765294 0.592707 0.303974 K\n0.522393 0.874448 0.595521 K\n0.022393 0.125552 0.904479 K\n0.747384 0.175105 0.952514 K\n0.765294 0.092707 0.196026 K\n0.022393 0.625552 0.595521 K\n0.265294 0.907293 0.303974 K\n0.095690 0.084305 0.622667 K\n0.595690 0.415695 0.622667 K\n0.404310 0.084305 0.122667 K\n0.522393 0.374448 0.904479 K\n0.752616 0.175105 0.452514 K\n0.752616 0.675105 0.047486 K\n0.265294 0.407293 0.196026 K\n0.252616 0.824895 0.047486 K\n0.904310 0.415695 0.122667 K\n0.247384 0.824895 0.547486 K\n0.477607 0.125552 0.404479 K\n0.904310 0.915695 0.377333 K\n0.977607 0.874448 0.095521 K\n0.734706 0.092707 0.696026 K\n0.477607 0.625552 0.095521 K\n0.095690 0.584305 0.877333 K\n0.247384 0.324895 0.952514 K\n0.734706 0.592707 0.803974 K\n0.595690 0.915695 0.877333 K\n0.404310 0.584305 0.377333 K\n0.234706 0.407293 0.696026 K\n0.106874 0.172298 0.324263 Nb\n0.106874 0.672298 0.175737 Nb\n0.606874 0.327702 0.324263 Nb\n0.075003 0.623104 0.370750 Nb\n0.424997 0.123104 0.629250 Nb\n0.893126 0.827702 0.675737 Nb\n0.575003 0.376896 0.129250 Nb\n0.606874 0.827702 0.175737 Nb\n0.075003 0.123104 0.129250 Nb\n0.893126 0.327702 0.824263 Nb\n0.393126 0.672298 0.675737 Nb\n0.575003 0.876896 0.370750 Nb\n0.393126 0.172298 0.824263 Nb\n0.424997 0.623104 0.870750 Nb\n0.924997 0.376896 0.629250 Nb\n0.924997 0.876896 0.870750 Nb\n0.775425 0.803722 0.780945 Se\n0.767873 0.974155 0.523593 Se\n0.075009 0.362491 0.827169 Se\n0.224575 0.696278 0.280945 Se\n0.668317 0.012054 0.354521 Se\n0.776870 0.887681 0.182751 Se\n0.724575 0.303722 0.219055 Se\n0.199377 0.150449 0.028988 Se\n0.403965 0.780653 0.885818 Se\n0.447337 0.521881 0.764480 Se\n0.924991 0.137509 0.327169 Se\n0.918972 0.429833 0.933699 Se\n0.831683 0.012054 0.854521 Se\n0.947337 0.478119 0.735520 Se\n0.066730 0.404824 0.564195 Se\n0.581028 0.929833 0.066301 Se\n0.199377 0.650449 0.471012 Se\n0.232127 0.525845 0.023593 Se\n0.403965 0.280653 0.614182 Se\n0.276870 0.112319 0.317249 Se\n0.418972 0.070167 0.933699 Se\n0.489712 0.776517 0.277654 Se\n0.331683 0.487946 0.854521 Se\n0.918972 0.929833 0.566301 Se\n0.732127 0.474155 0.476407 Se\n0.933270 0.595176 0.435805 Se\n0.267873 0.025845 0.976407 Se\n0.433270 0.904824 0.435805 Se\n0.275425 0.696278 0.780945 Se\n0.052663 0.521881 0.264480 Se\n0.552663 0.478119 0.235520 Se\n0.300623 0.650449 0.971012 Se\n0.267873 0.525845 0.523593 Se\n0.081028 0.070167 0.433699 Se\n0.075009 0.862491 0.672831 Se\n0.723130 0.387681 0.817249 Se\n0.223130 0.112319 0.817249 Se\n0.489712 0.276517 0.222346 Se\n0.331683 0.987946 0.645479 Se\n0.903965 0.719347 0.885818 Se\n0.010288 0.776517 0.777654 Se\n0.010288 0.276517 0.722346 Se\n0.767873 0.474155 0.976407 Se\n0.224575 0.196278 0.219055 Se\n0.596035 0.719347 0.385818 Se\n0.724575 0.803722 0.280945 Se\n0.418972 0.570167 0.566301 Se\n0.732127 0.974155 0.023593 Se\n0.096035 0.280653 0.114182 Se\n0.275425 0.196278 0.719055 Se\n0.699377 0.349551 0.028988 Se\n0.447337 0.021881 0.735520 Se\n0.989712 0.723483 0.277654 Se\n0.300623 0.150449 0.528988 Se\n0.510288 0.223483 0.722346 Se\n0.566730 0.595176 0.935805 Se\n0.552663 0.978119 0.264480 Se\n0.510288 0.723483 0.777654 Se\n0.775425 0.303722 0.719055 Se\n0.699377 0.849551 0.471012 Se\n0.052663 0.021881 0.235520 Se\n0.276870 0.612319 0.182751 Se\n0.232127 0.025845 0.476407 Se\n0.223130 0.612319 0.682751 Se\n0.933270 0.095176 0.064195 Se\n0.831683 0.512054 0.645479 Se\n0.168317 0.987946 0.145479 Se\n0.776870 0.387681 0.317249 Se\n0.581028 0.429833 0.433699 Se\n0.066730 0.904824 0.935805 Se\n0.424991 0.862491 0.172831 Se\n0.723130 0.887681 0.682751 Se\n0.424991 0.362491 0.327169 Se\n0.575009 0.137509 0.827169 Se\n0.566730 0.095176 0.564195 Se\n0.575009 0.637509 0.672831 Se\n0.800623 0.349551 0.528988 Se\n0.989712 0.223483 0.222346 Se\n0.081028 0.570167 0.066301 Se\n0.924991 0.637509 0.172831 Se\n0.596035 0.219347 0.114182 Se\n0.668317 0.512054 0.145479 Se\n0.433270 0.404824 0.064195 Se\n0.903965 0.219347 0.614182 Se\n0.096035 0.780653 0.385818 Se\n0.800623 0.849551 0.971012 Se\n0.947337 0.978119 0.764480 Se\n0.168317 0.487946 0.354521 Se\n0.616111 0.735470 0.126594 O\n0.383889 0.264530 0.873406 O\n0.116111 0.764530 0.126594 O\n0.116111 0.264530 0.373406 O\n0.883889 0.735470 0.626594 O\n0.383889 0.764530 0.626594 O\n0.616111 0.235470 0.373406 O\n0.883889 0.235470 0.873406 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"K",
"Nb",
"Se",
"O"
],
"chemical_system": "K-Nb-O-Se",
"density": 3.7051169771502384,
"density_atomic": 0.03273888069147587,
"volume": 4398.439927040416,
"volume_molar": 18.394461364612162,
"formula_full": "K32 Nb16 Se88 O8",
"formula_reduced": "K4Nb2Se11O",
"formula_anonymous": "AB2C4D11",
"energy": -726.1823413000001,
"energy_per_atom": -5.042932925694445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -679.1503413,
"band_gap": 1.1649999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0009555,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.720000Z",
"spacegroup": 61
},
{
"id": "mp-569962",
"created_at": "2022-09-04T14:44:18.429849Z",
"structure_string": "Rb8 Tb40 C16 Br76\n1.0\n12.869340 0.000000 0.000000\n0.000000 14.584778 0.000000\n0.000000 0.000000 23.443451\nTb Rb C Br\n40 8 16 76\ndirect\n0.116385 0.312416 0.978916 Tb\n0.371986 0.586299 0.764652 Tb\n0.100778 0.312619 0.826608 Tb\n0.388188 0.316842 0.172409 Tb\n0.888188 0.683158 0.327591 Tb\n0.388188 0.816842 0.827591 Tb\n0.631294 0.914683 0.587836 Tb\n0.611812 0.183158 0.172409 Tb\n0.111812 0.816842 0.327591 Tb\n0.128014 0.586299 0.264652 Tb\n0.371986 0.086299 0.235348 Tb\n0.868706 0.414683 0.912164 Tb\n0.131294 0.585317 0.087836 Tb\n0.399222 0.312619 0.326608 Tb\n0.888188 0.183158 0.672409 Tb\n0.883615 0.687584 0.021084 Tb\n0.100778 0.812619 0.173392 Tb\n0.600778 0.687381 0.673392 Tb\n0.899222 0.187381 0.826608 Tb\n0.128014 0.086299 0.735348 Tb\n0.368706 0.585317 0.587836 Tb\n0.111812 0.316842 0.672409 Tb\n0.116385 0.812416 0.021084 Tb\n0.383615 0.312416 0.478916 Tb\n0.883615 0.187584 0.978916 Tb\n0.871986 0.413701 0.735348 Tb\n0.616385 0.187584 0.478916 Tb\n0.368706 0.085317 0.412164 Tb\n0.600778 0.187381 0.326608 Tb\n0.399222 0.812619 0.673392 Tb\n0.631294 0.414683 0.412164 Tb\n0.131294 0.085317 0.912164 Tb\n0.871986 0.913701 0.264652 Tb\n0.611812 0.683158 0.827591 Tb\n0.899222 0.687381 0.173392 Tb\n0.628014 0.413701 0.235348 Tb\n0.616385 0.687584 0.521084 Tb\n0.868706 0.914683 0.087836 Tb\n0.383615 0.812416 0.521084 Tb\n0.628014 0.913701 0.764652 Tb\n0.000000 0.750000 0.770872 Rb\n0.000000 0.250000 0.229128 Rb\n0.000000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.500000 0.250000 0.729128 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.750000 0.270872 Rb\n0.000000 0.000000 0.500000 Rb\n0.968914 0.790426 0.257346 C\n0.031086 0.209574 0.742654 C\n0.969074 0.290855 0.909075 C\n0.531086 0.790426 0.757346 C\n0.030926 0.709145 0.090925 C\n0.031086 0.709574 0.257346 C\n0.030926 0.209145 0.909075 C\n0.530926 0.290855 0.409075 C\n0.530926 0.790855 0.590925 C\n0.969074 0.790855 0.090925 C\n0.469074 0.709145 0.590925 C\n0.468914 0.209574 0.242654 C\n0.968914 0.290426 0.742654 C\n0.531086 0.290426 0.242654 C\n0.468914 0.709574 0.757346 C\n0.469074 0.209145 0.409075 C\n0.743463 0.601717 0.251037 Br\n0.263571 0.171233 0.658494 Br\n0.763608 0.834890 0.507782 Br\n0.756537 0.601717 0.751037 Br\n0.264454 0.658937 0.175051 Br\n0.263571 0.671233 0.341506 Br\n0.763571 0.328767 0.158494 Br\n0.507940 0.506021 0.845210 Br\n0.748188 0.594502 0.926593 Br\n0.736392 0.334890 0.992218 Br\n0.254355 0.404306 0.404139 Br\n0.251812 0.405498 0.073407 Br\n0.492060 0.493979 0.154790 Br\n0.736392 0.834890 0.007782 Br\n0.764454 0.341063 0.324949 Br\n0.992060 0.506021 0.345210 Br\n0.756537 0.101717 0.248963 Br\n0.492060 0.993979 0.845210 Br\n0.507940 0.006021 0.154790 Br\n0.735546 0.841063 0.175051 Br\n0.236392 0.665110 0.507782 Br\n0.000000 0.750000 0.926444 Br\n0.754355 0.595694 0.095861 Br\n0.236429 0.671233 0.841506 Br\n0.007940 0.993979 0.345210 Br\n0.500000 0.250000 0.573556 Br\n0.256537 0.898283 0.251037 Br\n0.754355 0.095694 0.904139 Br\n0.745645 0.595694 0.595861 Br\n0.000000 0.250000 0.073556 Br\n0.503868 0.502392 0.325167 Br\n0.736429 0.328767 0.658494 Br\n0.000000 0.750000 0.423131 Br\n0.264454 0.158937 0.824949 Br\n0.992060 0.006021 0.654790 Br\n0.743463 0.101717 0.748963 Br\n0.245645 0.404306 0.904139 Br\n0.500000 0.500000 0.500000 Br\n0.243463 0.898283 0.751037 Br\n0.236429 0.171233 0.158494 Br\n0.496132 0.497608 0.674833 Br\n0.248188 0.405498 0.573407 Br\n0.764454 0.841063 0.675051 Br\n0.751812 0.094502 0.573407 Br\n0.763571 0.828767 0.841506 Br\n0.003868 0.497608 0.174833 Br\n0.251812 0.905498 0.926593 Br\n0.235546 0.658937 0.675051 Br\n0.245645 0.904306 0.095861 Br\n0.236392 0.165110 0.492218 Br\n0.500000 0.250000 0.076869 Br\n0.000000 0.250000 0.576869 Br\n0.996132 0.502392 0.825167 Br\n0.256537 0.398283 0.748963 Br\n0.751812 0.594502 0.426593 Br\n0.000000 0.500000 0.000000 Br\n0.500000 0.750000 0.426444 Br\n0.000000 0.000000 0.000000 Br\n0.503868 0.002392 0.674833 Br\n0.248188 0.905498 0.426593 Br\n0.496132 0.997608 0.325167 Br\n0.263608 0.665110 0.007782 Br\n0.745645 0.095694 0.404139 Br\n0.748188 0.094502 0.073407 Br\n0.500000 0.750000 0.923131 Br\n0.735546 0.341063 0.824949 Br\n0.254355 0.904306 0.595861 Br\n0.007940 0.493979 0.654790 Br\n0.243463 0.398283 0.248963 Br\n0.500000 0.000000 0.500000 Br\n0.996132 0.002392 0.174833 Br\n0.736429 0.828767 0.341506 Br\n0.263608 0.165110 0.992218 Br\n0.763608 0.334890 0.492218 Br\n0.235546 0.158937 0.324949 Br\n0.003868 0.997608 0.825167 Br\n",
"nsites": 140,
"nelements": 4,
"elements": [
"Tb",
"Rb",
"C",
"Br"
],
"chemical_system": "Br-C-Rb-Tb",
"density": 5.021193430287004,
"density_atomic": 0.03181635292168725,
"volume": 4400.252924796123,
"volume_molar": 18.92781606623139,
"formula_full": "Rb8 Tb40 C16 Br76",
"formula_reduced": "Rb2Tb10C4Br19",
"formula_anonymous": "A2B4C10D19",
"energy": -732.84028448,
"energy_per_atom": -5.234573460571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -692.25628448,
"band_gap": 0.1554000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.2162339,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.996000Z",
"spacegroup": 60
},
{
"id": "mp-1207356",
"created_at": "2022-09-04T14:48:22.892212Z",
"structure_string": "Rb1 Tm3 O6\n1.0\n6.030232 -7.359416 0.000000\n6.030232 7.359416 0.000000\n0.000000 0.000000 49.783382\nRb Tm O\n1 3 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.000000 0.500000 Tm\n0.500000 0.000000 0.000000 Tm\n0.000000 0.500000 0.000000 Tm\n0.000000 0.000000 0.231065 O\n0.000000 0.000000 0.768935 O\n0.298232 0.014308 0.000000 O\n0.701768 0.985692 0.000000 O\n0.014308 0.298232 0.000000 O\n0.985692 0.701768 0.000000 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Rb",
"Tm",
"O"
],
"chemical_system": "O-Rb-Tm",
"density": 0.2586510056239053,
"density_atomic": 0.0022631233937584847,
"volume": 4418.672012131203,
"volume_molar": 266.0986482932653,
"formula_full": "Rb1 Tm3 O6",
"formula_reduced": "RbTm3O6",
"formula_anonymous": "AB3C6",
"energy": -44.881485940000005,
"energy_per_atom": -4.488148594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.75948594,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5566317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.221000Z",
"spacegroup": 65
},
{
"id": "mp-1198077",
"created_at": "2022-09-04T14:40:59.239117Z",
"structure_string": "Te48 W16 Cl64 O16\n1.0\n-8.463275 0.000000 4.189122\n0.000000 -16.966842 0.000000\n16.852315 0.000000 22.431304\nTe W Cl O\n48 16 64 16\ndirect\n0.616168 0.098079 0.819794 Te\n0.383832 0.598079 0.680206 Te\n0.383832 0.901921 0.180206 Te\n0.616168 0.401921 0.319794 Te\n0.829413 0.000141 0.800340 Te\n0.170587 0.500141 0.699660 Te\n0.170587 0.999859 0.199660 Te\n0.829413 0.499859 0.300340 Te\n0.000909 0.996310 0.891052 Te\n0.999091 0.496310 0.608948 Te\n0.999091 0.003690 0.108948 Te\n0.000909 0.503690 0.391052 Te\n0.842746 0.093145 0.939942 Te\n0.157254 0.593145 0.560058 Te\n0.157254 0.906855 0.060058 Te\n0.842746 0.406855 0.439942 Te\n0.721569 0.946277 0.939270 Te\n0.278431 0.446277 0.560730 Te\n0.278431 0.053723 0.060730 Te\n0.721569 0.553723 0.439270 Te\n0.548429 0.950360 0.848476 Te\n0.451571 0.450360 0.651524 Te\n0.451571 0.049640 0.151524 Te\n0.548429 0.549640 0.348476 Te\n0.253607 0.978067 0.538766 Te\n0.746393 0.478067 0.961234 Te\n0.746393 0.021933 0.461234 Te\n0.253607 0.521933 0.038766 Te\n0.152935 0.110882 0.577334 Te\n0.847065 0.610882 0.922666 Te\n0.847065 0.889118 0.422666 Te\n0.152935 0.389118 0.077334 Te\n0.326692 0.107472 0.667868 Te\n0.673308 0.607472 0.832132 Te\n0.673308 0.892528 0.332132 Te\n0.326692 0.392528 0.167868 Te\n0.489070 0.977356 0.655643 Te\n0.510930 0.477356 0.844357 Te\n0.510930 0.022644 0.344357 Te\n0.489070 0.522644 0.155643 Te\n0.241350 0.925943 0.683614 Te\n0.758650 0.425943 0.816386 Te\n0.758650 0.074057 0.316386 Te\n0.241350 0.574057 0.183614 Te\n0.063211 0.922148 0.593571 Te\n0.936789 0.422148 0.906429 Te\n0.936789 0.077852 0.406429 Te\n0.063211 0.577852 0.093571 Te\n0.351255 0.750605 0.439807 W\n0.648745 0.250605 0.060193 W\n0.648745 0.249395 0.560193 W\n0.351255 0.749395 0.939807 W\n0.616967 0.752299 0.561512 W\n0.383033 0.252299 0.938488 W\n0.383033 0.247701 0.438488 W\n0.616967 0.747701 0.061512 W\n0.842228 0.750802 0.690632 W\n0.157772 0.250802 0.809368 W\n0.157772 0.249198 0.309368 W\n0.842228 0.749198 0.190632 W\n0.101399 0.747890 0.814156 W\n0.898601 0.247890 0.685844 W\n0.898601 0.252110 0.185844 W\n0.101399 0.752110 0.314156 W\n0.316264 0.611756 0.451326 Cl\n0.683736 0.111756 0.048674 Cl\n0.683736 0.388244 0.548674 Cl\n0.316264 0.888244 0.951326 Cl\n0.160566 0.778218 0.482644 Cl\n0.839434 0.278218 0.017356 Cl\n0.839434 0.221782 0.517356 Cl\n0.160566 0.721782 0.982644 Cl\n0.388735 0.889804 0.431536 Cl\n0.611265 0.389804 0.068464 Cl\n0.611265 0.110196 0.568464 Cl\n0.388735 0.610196 0.931536 Cl\n0.550510 0.718907 0.398247 Cl\n0.449490 0.218907 0.101753 Cl\n0.449490 0.281093 0.601753 Cl\n0.550510 0.781093 0.898247 Cl\n0.586473 0.612773 0.568618 Cl\n0.413527 0.112773 0.931382 Cl\n0.413527 0.387227 0.431382 Cl\n0.586473 0.887227 0.068618 Cl\n0.410405 0.778954 0.598335 Cl\n0.589595 0.278954 0.901665 Cl\n0.589595 0.221046 0.401665 Cl\n0.410405 0.721046 0.098335 Cl\n0.660204 0.892079 0.555591 Cl\n0.339796 0.392079 0.944409 Cl\n0.339796 0.107921 0.444409 Cl\n0.660204 0.607921 0.055591 Cl\n0.828196 0.728186 0.527294 Cl\n0.171804 0.228186 0.972706 Cl\n0.171804 0.271814 0.472706 Cl\n0.828196 0.771814 0.027294 Cl\n0.791535 0.614583 0.700306 Cl\n0.208465 0.114583 0.799694 Cl\n0.208465 0.385417 0.299694 Cl\n0.791535 0.885417 0.200306 Cl\n0.639826 0.783172 0.727451 Cl\n0.360174 0.283172 0.772549 Cl\n0.360174 0.216828 0.272549 Cl\n0.639826 0.716828 0.227451 Cl\n0.891142 0.892169 0.684736 Cl\n0.108858 0.392169 0.815264 Cl\n0.108858 0.107831 0.315264 Cl\n0.891142 0.607831 0.184736 Cl\n0.052127 0.721815 0.656100 Cl\n0.947873 0.221815 0.843900 Cl\n0.947873 0.278185 0.343900 Cl\n0.052127 0.778185 0.156100 Cl\n0.079502 0.609040 0.819697 Cl\n0.920498 0.109040 0.680303 Cl\n0.920498 0.390960 0.180303 Cl\n0.079502 0.890960 0.319697 Cl\n0.896529 0.766471 0.855023 Cl\n0.103471 0.266471 0.644977 Cl\n0.103471 0.233529 0.144977 Cl\n0.896529 0.733529 0.355023 Cl\n0.134155 0.891596 0.810167 Cl\n0.865845 0.391596 0.689833 Cl\n0.865845 0.108404 0.189833 Cl\n0.134155 0.608404 0.310167 Cl\n0.306735 0.731774 0.776630 Cl\n0.693265 0.231774 0.723370 Cl\n0.693265 0.268226 0.223370 Cl\n0.306735 0.768226 0.276630 Cl\n0.224851 0.748734 0.378100 O\n0.775149 0.248734 0.121900 O\n0.775149 0.251266 0.621900 O\n0.224851 0.751266 0.878100 O\n0.492111 0.752208 0.499341 O\n0.507889 0.252208 0.000659 O\n0.507889 0.247792 0.500659 O\n0.492111 0.747792 0.999341 O\n0.731445 0.753509 0.627029 O\n0.268555 0.253509 0.872971 O\n0.268555 0.246491 0.372971 O\n0.731445 0.746491 0.127029 O\n0.971228 0.752102 0.754101 O\n0.028772 0.252102 0.745899 O\n0.028772 0.247898 0.245899 O\n0.971228 0.747898 0.254101 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Te",
"W",
"Cl",
"O"
],
"chemical_system": "Cl-O-Te-W",
"density": 4.355838861574178,
"density_atomic": 0.032587868951883585,
"volume": 4418.82223758227,
"volume_molar": 18.479701047318468,
"formula_full": "Te48 W16 Cl64 O16",
"formula_reduced": "Te3WCl4O",
"formula_anonymous": "ABC3D4",
"energy": -699.02636478,
"energy_per_atom": -4.854349755416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -577.73036478,
"band_gap": 1.1313,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 15.9999742,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.419000Z",
"spacegroup": 14
},
{
"id": "mp-684127",
"created_at": "2022-09-04T14:45:58.308947Z",
"structure_string": "K6 Na52 In96\n1.0\n16.418242 0.000000 0.000000\n0.000000 16.418242 0.000000\n0.000000 0.000000 16.418242\nK Na In\n6 52 96\ndirect\n0.500000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.689084 0.310916 0.310916 Na\n0.636097 0.500000 0.204068 Na\n0.636097 0.500000 0.795932 Na\n0.810916 0.189084 0.189084 Na\n0.795932 0.363903 0.500000 Na\n0.863903 0.295932 0.000000 Na\n0.204068 0.363903 0.500000 Na\n0.689084 0.310916 0.689084 Na\n0.795932 0.636097 0.500000 Na\n0.863903 0.704068 0.000000 Na\n0.189084 0.810916 0.810916 Na\n0.810916 0.810916 0.189084 Na\n0.363903 0.500000 0.795932 Na\n0.189084 0.189084 0.810916 Na\n0.204068 0.636097 0.500000 Na\n0.810916 0.189084 0.810916 Na\n0.000000 0.750000 0.500000 Na\n0.500000 0.204068 0.636097 Na\n0.310916 0.689084 0.689084 Na\n0.500000 0.795932 0.636097 Na\n0.250000 0.000000 0.500000 Na\n0.500000 0.204068 0.363903 Na\n0.689084 0.689084 0.310916 Na\n0.000000 0.500000 0.750000 Na\n0.704068 0.000000 0.863903 Na\n0.000000 0.136097 0.704068 Na\n0.500000 0.750000 0.000000 Na\n0.295932 0.000000 0.863903 Na\n0.000000 0.500000 0.250000 Na\n0.310916 0.310916 0.689084 Na\n0.250000 0.500000 0.000000 Na\n0.136097 0.295932 0.000000 Na\n0.295932 0.000000 0.136097 Na\n0.810916 0.810916 0.810916 Na\n0.189084 0.189084 0.189084 Na\n0.310916 0.310916 0.310916 Na\n0.000000 0.136097 0.295932 Na\n0.136097 0.704068 0.000000 Na\n0.000000 0.250000 0.500000 Na\n0.750000 0.000000 0.500000 Na\n0.500000 0.250000 0.000000 Na\n0.363903 0.500000 0.204068 Na\n0.500000 0.000000 0.750000 Na\n0.500000 0.000000 0.250000 Na\n0.704068 0.000000 0.136097 Na\n0.689084 0.689084 0.689084 Na\n0.500000 0.795932 0.363903 Na\n0.310916 0.689084 0.310916 Na\n0.189084 0.810916 0.189084 Na\n0.000000 0.863903 0.295932 Na\n0.750000 0.500000 0.000000 Na\n0.000000 0.863903 0.704068 Na\n0.166756 0.829890 0.595068 In\n0.092936 0.000000 0.153682 In\n0.500000 0.592936 0.653682 In\n0.092936 0.000000 0.846318 In\n0.333244 0.095068 0.329890 In\n0.000000 0.153682 0.907064 In\n0.407064 0.346318 0.500000 In\n0.670110 0.666756 0.904932 In\n0.170110 0.595068 0.166756 In\n0.407064 0.653682 0.500000 In\n0.829890 0.595068 0.833244 In\n0.666756 0.904932 0.670110 In\n0.662603 0.180984 0.500000 In\n0.153682 0.907064 0.000000 In\n0.346318 0.500000 0.407064 In\n0.337397 0.180984 0.500000 In\n0.595068 0.166756 0.829890 In\n0.404932 0.166756 0.170110 In\n0.333244 0.904932 0.670110 In\n0.404932 0.166756 0.829890 In\n0.329890 0.666756 0.904932 In\n0.837397 0.000000 0.680984 In\n0.170110 0.404932 0.833244 In\n0.595068 0.833244 0.829890 In\n0.653682 0.500000 0.592936 In\n0.329890 0.333244 0.095068 In\n0.500000 0.407064 0.346318 In\n0.162603 0.000000 0.319016 In\n0.670110 0.333244 0.095068 In\n0.670110 0.666756 0.095068 In\n0.180984 0.500000 0.337397 In\n0.500000 0.592936 0.346318 In\n0.680984 0.162603 0.000000 In\n0.907064 0.000000 0.153682 In\n0.680984 0.837397 0.000000 In\n0.666756 0.904932 0.329890 In\n0.653682 0.500000 0.407064 In\n0.500000 0.662603 0.819016 In\n0.592936 0.346318 0.500000 In\n0.153682 0.092936 0.000000 In\n0.095068 0.670110 0.666756 In\n0.095068 0.670110 0.333244 In\n0.833244 0.170110 0.404932 In\n0.166756 0.829890 0.404932 In\n0.500000 0.337397 0.180984 In\n0.404932 0.833244 0.829890 In\n0.319016 0.837397 0.000000 In\n0.904932 0.670110 0.666756 In\n0.904932 0.329890 0.333244 In\n0.829890 0.595068 0.166756 In\n0.819016 0.500000 0.662603 In\n0.904932 0.670110 0.333244 In\n0.833244 0.829890 0.595068 In\n0.000000 0.846318 0.092936 In\n0.904932 0.329890 0.666756 In\n0.000000 0.153682 0.092936 In\n0.500000 0.662603 0.180984 In\n0.829890 0.404932 0.833244 In\n0.500000 0.337397 0.819016 In\n0.000000 0.680984 0.162603 In\n0.162603 0.000000 0.680984 In\n0.846318 0.092936 0.000000 In\n0.166756 0.170110 0.595068 In\n0.329890 0.666756 0.095068 In\n0.833244 0.170110 0.595068 In\n0.170110 0.404932 0.166756 In\n0.666756 0.095068 0.329890 In\n0.829890 0.404932 0.166756 In\n0.329890 0.333244 0.904932 In\n0.662603 0.819016 0.500000 In\n0.166756 0.170110 0.404932 In\n0.666756 0.095068 0.670110 In\n0.907064 0.000000 0.846318 In\n0.333244 0.904932 0.329890 In\n0.180984 0.500000 0.662603 In\n0.595068 0.166756 0.170110 In\n0.837397 0.000000 0.319016 In\n0.000000 0.846318 0.907064 In\n0.346318 0.500000 0.592936 In\n0.337397 0.819016 0.500000 In\n0.000000 0.319016 0.837397 In\n0.000000 0.319016 0.162603 In\n0.170110 0.595068 0.833244 In\n0.595068 0.833244 0.170110 In\n0.000000 0.680984 0.837397 In\n0.670110 0.333244 0.904932 In\n0.095068 0.329890 0.666756 In\n0.319016 0.162603 0.000000 In\n0.846318 0.907064 0.000000 In\n0.592936 0.653682 0.500000 In\n0.333244 0.095068 0.670110 In\n0.500000 0.407064 0.653682 In\n0.833244 0.829890 0.404932 In\n0.404932 0.833244 0.170110 In\n0.819016 0.500000 0.337397 In\n0.095068 0.329890 0.333244 In\n",
"nsites": 154,
"nelements": 3,
"elements": [
"K",
"Na",
"In"
],
"chemical_system": "In-K-Na",
"density": 4.672278072365952,
"density_atomic": 0.034796916627072044,
"volume": 4425.679483342148,
"volume_molar": 17.306535589175645,
"formula_full": "K6 Na52 In96",
"formula_reduced": "K3(Na13In24)2",
"formula_anonymous": "A3B26C48",
"energy": -362.2691548,
"energy_per_atom": -2.352397109090909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -362.2691548,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0053181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:13.058000Z",
"spacegroup": 223
},
{
"id": "mp-1207320",
"created_at": "2022-09-04T14:40:06.371964Z",
"structure_string": "Th2 Bi3\n1.0\n10.689850 0.000000 0.000000\n0.000000 10.689850 0.000000\n0.000000 0.000000 38.763300\nTh Bi\n2 3\ndirect\n0.500000 0.500000 0.285006 Th\n0.500000 0.500000 0.714994 Th\n0.500000 0.500000 0.642893 Bi\n0.500000 0.500000 0.357107 Bi\n0.500000 0.500000 0.000000 Bi\n",
"nsites": 5,
"nelements": 2,
"elements": [
"Th",
"Bi"
],
"chemical_system": "Bi-Th",
"density": 0.4089938501482035,
"density_atomic": 0.0011287715104366975,
"volume": 4429.5944340990745,
"volume_molar": 533.5128238371435,
"formula_full": "Th2 Bi3",
"formula_reduced": "Th2Bi3",
"formula_anonymous": "A2B3",
"energy": -12.65752485,
"energy_per_atom": -2.53150497,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.65752485,
"band_gap": 0.2027999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9905522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.780000Z",
"spacegroup": 123
},
{
"id": "mp-1205478",
"created_at": "2022-09-04T14:43:13.914342Z",
"structure_string": "Sb16 Se80 F96\n1.0\n-0.027365 0.000000 -13.741546\n0.000000 -16.681615 0.000000\n-19.321396 0.000000 6.734984\nSb Se F\n16 80 96\ndirect\n0.504387 0.925842 0.130637 Sb\n0.995613 0.425842 0.869363 Sb\n0.495613 0.074158 0.869363 Sb\n0.004387 0.574158 0.130637 Sb\n0.457201 0.401221 0.857102 Sb\n0.042799 0.901221 0.142898 Sb\n0.542799 0.598779 0.142898 Sb\n0.957201 0.098779 0.857102 Sb\n0.402570 0.924722 0.633222 Sb\n0.097430 0.424722 0.366778 Sb\n0.597429 0.075278 0.366778 Sb\n0.902571 0.575278 0.633222 Sb\n0.336796 0.595938 0.638735 Sb\n0.163204 0.095938 0.361265 Sb\n0.663204 0.404062 0.361265 Sb\n0.836796 0.904062 0.638735 Sb\n0.462004 0.259334 0.484266 Se\n0.037996 0.759334 0.515734 Se\n0.537996 0.740666 0.515734 Se\n0.962004 0.240666 0.484266 Se\n0.436976 0.387920 0.535085 Se\n0.063024 0.887920 0.464915 Se\n0.563024 0.612080 0.464915 Se\n0.936976 0.112080 0.535085 Se\n0.602286 0.427634 0.596228 Se\n0.897714 0.927634 0.403772 Se\n0.397714 0.572366 0.403772 Se\n0.102286 0.072366 0.596228 Se\n0.614520 0.388084 0.711191 Se\n0.885480 0.888084 0.288809 Se\n0.385480 0.611916 0.288809 Se\n0.114520 0.111916 0.711191 Se\n0.735009 0.287190 0.735604 Se\n0.764991 0.787190 0.264396 Se\n0.264991 0.712810 0.264396 Se\n0.235009 0.212810 0.735604 Se\n0.634266 0.162398 0.709862 Se\n0.865734 0.662398 0.290138 Se\n0.365734 0.837602 0.290138 Se\n0.134266 0.337602 0.709862 Se\n0.454899 0.217302 0.660749 Se\n0.045101 0.717302 0.339251 Se\n0.545101 0.782698 0.339251 Se\n0.954899 0.282698 0.660749 Se\n0.401842 0.160824 0.554095 Se\n0.098158 0.660824 0.445905 Se\n0.598158 0.839176 0.445905 Se\n0.901842 0.339176 0.554095 Se\n0.648252 0.237014 0.543022 Se\n0.851748 0.737014 0.456978 Se\n0.351748 0.762986 0.456978 Se\n0.148252 0.262986 0.543022 Se\n0.649648 0.118576 0.599471 Se\n0.850352 0.618576 0.400529 Se\n0.350352 0.881424 0.400529 Se\n0.149648 0.381424 0.599471 Se\n0.277092 0.257924 0.979627 Se\n0.222908 0.757924 0.020373 Se\n0.722908 0.742076 0.020373 Se\n0.777092 0.242076 0.979627 Se\n0.355214 0.384883 0.033100 Se\n0.144786 0.884883 0.966900 Se\n0.644786 0.615117 0.966900 Se\n0.855214 0.115117 0.033100 Se\n0.253328 0.422513 0.097130 Se\n0.246672 0.922513 0.902870 Se\n0.746672 0.577487 0.902870 Se\n0.753328 0.077487 0.097130 Se\n0.352555 0.377394 0.210472 Se\n0.147445 0.877394 0.789528 Se\n0.647445 0.622606 0.789528 Se\n0.852555 0.122606 0.210472 Se\n0.249107 0.279906 0.232514 Se\n0.250893 0.779906 0.767486 Se\n0.750893 0.720094 0.767486 Se\n0.749107 0.220094 0.232514 Se\n0.316154 0.152736 0.202045 Se\n0.183846 0.652736 0.797955 Se\n0.683846 0.847264 0.797955 Se\n0.816154 0.347264 0.202045 Se\n0.190425 0.116408 0.090001 Se\n0.309575 0.616408 0.909999 Se\n0.809575 0.883592 0.909999 Se\n0.690425 0.383592 0.090001 Se\n0.145952 0.238121 0.036633 Se\n0.354048 0.738121 0.963367 Se\n0.854048 0.761879 0.963367 Se\n0.645952 0.261879 0.036633 Se\n0.401556 0.155628 0.047418 Se\n0.098444 0.655628 0.952582 Se\n0.598444 0.844372 0.952582 Se\n0.901556 0.344372 0.047418 Se\n0.451425 0.205961 0.156465 Se\n0.048575 0.705961 0.843535 Se\n0.548575 0.794039 0.843535 Se\n0.951425 0.294039 0.156465 Se\n0.402456 0.983003 0.157734 F\n0.097544 0.483003 0.842266 F\n0.597544 0.016997 0.842266 F\n0.902456 0.516997 0.157734 F\n0.418681 0.933230 0.034879 F\n0.081319 0.433230 0.965121 F\n0.581319 0.066770 0.965121 F\n0.918681 0.566770 0.034879 F\n0.437160 0.826458 0.137152 F\n0.062840 0.326458 0.862848 F\n0.562840 0.173542 0.862848 F\n0.937160 0.673542 0.137152 F\n0.566779 0.027318 0.122728 F\n0.933221 0.527318 0.877272 F\n0.433221 0.972682 0.877272 F\n0.066779 0.472682 0.122728 F\n0.592035 0.912572 0.224449 F\n0.907965 0.412572 0.775551 F\n0.407965 0.087428 0.775551 F\n0.092035 0.587428 0.224449 F\n0.607272 0.873304 0.100463 F\n0.892728 0.373304 0.899537 F\n0.392728 0.126696 0.899537 F\n0.107272 0.626696 0.100463 F\n0.584271 0.348691 0.863344 F\n0.915729 0.848691 0.136656 F\n0.415729 0.651309 0.136656 F\n0.084271 0.151309 0.863344 F\n0.520560 0.447892 0.947427 F\n0.979440 0.947892 0.052573 F\n0.479440 0.552108 0.052573 F\n0.020560 0.052108 0.947427 F\n0.392535 0.351256 0.768162 F\n0.107465 0.851256 0.231838 F\n0.607465 0.648744 0.231838 F\n0.892535 0.148744 0.768162 F\n0.329535 0.454360 0.848663 F\n0.170465 0.954360 0.151337 F\n0.670465 0.545640 0.151337 F\n0.829535 0.045640 0.848663 F\n0.501170 0.492073 0.816955 F\n0.998830 0.992073 0.183045 F\n0.498830 0.507927 0.183045 F\n0.001170 0.007927 0.816955 F\n0.413690 0.312351 0.901401 F\n0.086310 0.812351 0.098599 F\n0.586310 0.687649 0.098599 F\n0.913690 0.187649 0.901401 F\n0.490098 0.831609 0.652187 F\n0.009902 0.331609 0.347813 F\n0.509902 0.168391 0.347813 F\n0.990098 0.668391 0.652187 F\n0.518458 0.989821 0.682362 F\n0.981542 0.489821 0.317638 F\n0.481542 0.010179 0.317638 F\n0.018458 0.510179 0.682362 F\n0.317890 0.020202 0.615703 F\n0.182110 0.520202 0.384297 F\n0.682110 0.979798 0.384297 F\n0.817890 0.479798 0.615703 F\n0.284317 0.862704 0.581089 F\n0.215683 0.362704 0.418911 F\n0.715683 0.137296 0.418911 F\n0.784317 0.637296 0.581089 F\n0.370602 0.902856 0.716136 F\n0.129398 0.402856 0.283864 F\n0.629398 0.097144 0.283864 F\n0.870602 0.597144 0.716136 F\n0.433409 0.943005 0.549156 F\n0.066591 0.443005 0.450844 F\n0.566591 0.056995 0.450844 F\n0.933409 0.556995 0.549156 F\n0.388785 0.662012 0.719859 F\n0.111215 0.162012 0.280141 F\n0.611215 0.337988 0.280141 F\n0.888785 0.837988 0.719859 F\n0.282305 0.530373 0.557363 F\n0.217695 0.030373 0.442637 F\n0.717695 0.469627 0.442637 F\n0.782305 0.969627 0.557363 F\n0.417946 0.653521 0.592884 F\n0.082054 0.153521 0.407116 F\n0.582054 0.346479 0.407116 F\n0.917946 0.846479 0.592884 F\n0.226251 0.671324 0.600574 F\n0.273749 0.171324 0.399426 F\n0.773749 0.328676 0.399426 F\n0.726251 0.828676 0.600574 F\n0.254371 0.538307 0.682693 F\n0.245629 0.038307 0.317307 F\n0.745629 0.461693 0.317307 F\n0.754371 0.961693 0.682693 F\n0.448219 0.522003 0.674161 F\n0.051782 0.022003 0.325839 F\n0.551782 0.477997 0.325839 F\n0.948218 0.977997 0.674161 F\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Sb",
"Se",
"F"
],
"chemical_system": "F-Sb-Se",
"density": 3.7798567691296645,
"density_atomic": 0.04331992271720436,
"volume": 4432.140870919602,
"volume_molar": 13.901550100430644,
"formula_full": "Sb16 Se80 F96",
"formula_reduced": "SbSe5F6",
"formula_anonymous": "AB5C6",
"energy": -834.67562436,
"energy_per_atom": -4.347268876875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -790.3236243599999,
"band_gap": 1.4677,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0182116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.651000Z",
"spacegroup": 14
},
{
"id": "mp-567518",
"created_at": "2022-09-04T14:42:24.551382Z",
"structure_string": "Ba56 Mn4 Bi44\n1.0\n-9.466956 9.466956 12.381930\n9.466956 -9.466956 12.381930\n9.466956 9.466956 -12.381930\nBa Mn Bi\n56 4 44\ndirect\n0.590821 0.869630 0.365840 Ba\n0.123570 0.962339 0.522844 Ba\n0.768402 0.375000 0.893402 Ba\n0.125000 0.731598 0.106598 Ba\n0.850726 0.189495 0.977156 Ba\n0.126430 0.149274 0.338769 Ba\n0.353187 0.748613 0.353956 Ba\n0.899274 0.060505 0.522844 Ba\n0.939495 0.462339 0.838769 Ba\n0.037661 0.560505 0.161231 Ba\n0.159179 0.380370 0.134160 Ba\n0.003790 0.369630 0.278808 Ba\n0.439495 0.600726 0.477156 Ba\n0.310505 0.649274 0.022844 Ba\n0.619630 0.753790 0.778808 Ba\n0.246210 0.025018 0.865840 Ba\n0.125000 0.231598 0.606598 Ba\n0.500769 0.105344 0.353956 Ba\n0.394656 0.999231 0.646044 Ba\n0.355344 0.250769 0.853956 Ba\n0.623570 0.100726 0.161231 Ba\n0.481598 0.875000 0.106598 Ba\n0.275018 0.996210 0.365840 Ba\n0.749231 0.603187 0.104575 Ba\n0.625000 0.018402 0.893402 Ba\n0.498613 0.644656 0.895425 Ba\n0.974982 0.840821 0.221192 Ba\n0.000769 0.646813 0.395425 Ba\n0.249231 0.144656 0.146044 Ba\n0.399274 0.876430 0.838769 Ba\n0.625000 0.518402 0.393402 Ba\n0.998613 0.103187 0.853956 Ba\n0.659179 0.525018 0.778808 Ba\n0.630370 0.909179 0.634160 Ba\n0.775018 0.409179 0.278808 Ba\n0.212339 0.873570 0.022844 Ba\n0.894656 0.248613 0.395425 Ba\n0.810505 0.787661 0.661231 Ba\n0.853187 0.499231 0.604575 Ba\n0.746210 0.880370 0.221192 Ba\n0.626430 0.287661 0.977156 Ba\n0.751387 0.146813 0.646044 Ba\n0.130370 0.496210 0.721192 Ba\n0.981598 0.875000 0.606598 Ba\n0.090821 0.724982 0.721192 Ba\n0.119630 0.340821 0.865840 Ba\n0.251387 0.605344 0.604575 Ba\n0.396813 0.501387 0.146044 Ba\n0.350726 0.373570 0.661231 Ba\n0.855344 0.001387 0.104575 Ba\n0.474982 0.253790 0.134160 Ba\n0.268402 0.375000 0.393402 Ba\n0.503790 0.224982 0.634160 Ba\n0.537661 0.376430 0.477156 Ba\n0.896813 0.750769 0.895425 Ba\n0.712339 0.689495 0.338769 Ba\n0.000000 0.000000 0.000000 Mn\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.554388 0.697552 0.408456 Bi\n0.131037 0.368963 0.500000 Bi\n0.442339 0.811446 0.636494 Bi\n0.055845 0.924953 0.863506 Bi\n0.307661 0.438554 0.863506 Bi\n0.854068 0.445612 0.143164 Bi\n0.368963 0.868963 0.237926 Bi\n0.250000 0.250000 0.000000 Bi\n0.075047 0.938554 0.130893 Bi\n0.960904 0.052448 0.356836 Bi\n0.302448 0.710904 0.856836 Bi\n0.631037 0.131037 0.762074 Bi\n0.789096 0.197552 0.143164 Bi\n0.881037 0.618963 0.000000 Bi\n0.447552 0.539096 0.643164 Bi\n0.395932 0.039096 0.091544 Bi\n0.289096 0.145932 0.591544 Bi\n0.555845 0.692339 0.130893 Bi\n0.942339 0.305845 0.630893 Bi\n0.694155 0.325047 0.636494 Bi\n0.500000 0.000000 0.500000 Bi\n0.618963 0.881037 0.000000 Bi\n0.460904 0.104068 0.908456 Bi\n0.947552 0.304388 0.908456 Bi\n0.381037 0.381037 0.262074 Bi\n0.188554 0.825047 0.630893 Bi\n0.195612 0.552448 0.091544 Bi\n0.802448 0.945612 0.591544 Bi\n0.688554 0.057661 0.363506 Bi\n0.695612 0.604068 0.643164 Bi\n0.575047 0.444155 0.136494 Bi\n0.895932 0.804388 0.356836 Bi\n0.054388 0.645932 0.856836 Bi\n0.674953 0.311446 0.369107 Bi\n0.807661 0.944155 0.869107 Bi\n0.061446 0.192339 0.136494 Bi\n0.561446 0.424953 0.869107 Bi\n0.174953 0.805845 0.363506 Bi\n0.868963 0.631037 0.500000 Bi\n0.750000 0.750000 0.000000 Bi\n0.118963 0.118963 0.737926 Bi\n0.194155 0.557661 0.369107 Bi\n0.000000 0.500000 0.500000 Bi\n0.354068 0.210904 0.408456 Bi\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"Bi"
],
"chemical_system": "Ba-Bi-Mn",
"density": 6.3989430660827455,
"density_atomic": 0.023429568281534176,
"volume": 4438.835523997544,
"volume_molar": 25.703165707693817,
"formula_full": "Ba56 Mn4 Bi44",
"formula_reduced": "Ba14MnBi11",
"formula_anonymous": "AB11C14",
"energy": -406.59674805,
"energy_per_atom": -3.9095841158653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.59674805,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.1030605,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.292000Z",
"spacegroup": 142
},
{
"id": "mp-1197377",
"created_at": "2022-09-04T14:43:00.664418Z",
"structure_string": "Ca72 P48 O192\n1.0\n-10.503800 0.000000 -7.684673\n10.497098 0.000000 -7.678819\n0.000000 -27.553268 0.000000\nCa P O\n72 48 192\ndirect\n0.914093 0.805766 0.525908 Ca\n0.085907 0.694234 0.025908 Ca\n0.085907 0.194234 0.474092 Ca\n0.914093 0.305766 0.974092 Ca\n0.672218 0.320672 0.549589 Ca\n0.327782 0.179328 0.049589 Ca\n0.327782 0.679328 0.450411 Ca\n0.672218 0.820672 0.950411 Ca\n0.949658 0.537781 0.573295 Ca\n0.050342 0.962219 0.073295 Ca\n0.050342 0.462219 0.426705 Ca\n0.949658 0.037781 0.926705 Ca\n0.440208 0.082885 0.589360 Ca\n0.559792 0.417115 0.089360 Ca\n0.559792 0.917115 0.410640 Ca\n0.440208 0.582885 0.910640 Ca\n0.254542 0.810893 0.587094 Ca\n0.745458 0.689107 0.087094 Ca\n0.745458 0.189107 0.412906 Ca\n0.254542 0.310893 0.912906 Ca\n0.667781 0.536698 0.638331 Ca\n0.332219 0.963302 0.138331 Ca\n0.332219 0.463302 0.361669 Ca\n0.667781 0.036698 0.861669 Ca\n0.056037 0.676898 0.691457 Ca\n0.943963 0.823102 0.191457 Ca\n0.943963 0.323102 0.308543 Ca\n0.056037 0.176898 0.808543 Ca\n0.323365 0.194343 0.715633 Ca\n0.676635 0.305657 0.215633 Ca\n0.676635 0.805657 0.284367 Ca\n0.323365 0.694343 0.784367 Ca\n0.062719 0.947836 0.734698 Ca\n0.937281 0.552164 0.234698 Ca\n0.937281 0.052164 0.265302 Ca\n0.062719 0.447836 0.765302 Ca\n0.561964 0.431072 0.758793 Ca\n0.438036 0.068928 0.258793 Ca\n0.438036 0.568928 0.241207 Ca\n0.561964 0.931072 0.741207 Ca\n0.791985 0.705117 0.745309 Ca\n0.208015 0.794883 0.245309 Ca\n0.208015 0.294883 0.254691 Ca\n0.791985 0.205117 0.754691 Ca\n0.324301 0.971738 0.801921 Ca\n0.675699 0.528262 0.301921 Ca\n0.675699 0.028262 0.198079 Ca\n0.324301 0.471738 0.698079 Ca\n0.927163 0.817980 0.851623 Ca\n0.072837 0.682020 0.351623 Ca\n0.072837 0.182020 0.148377 Ca\n0.927163 0.317980 0.648377 Ca\n0.675993 0.348430 0.872555 Ca\n0.324007 0.151570 0.372555 Ca\n0.324007 0.651570 0.127445 Ca\n0.675993 0.848430 0.627445 Ca\n0.950815 0.553821 0.913344 Ca\n0.049185 0.946179 0.413344 Ca\n0.049185 0.446179 0.086656 Ca\n0.950815 0.053821 0.586656 Ca\n0.438397 0.077789 0.924517 Ca\n0.561603 0.422211 0.424517 Ca\n0.561603 0.922211 0.075483 Ca\n0.438397 0.577789 0.575483 Ca\n0.200224 0.818259 0.914569 Ca\n0.799776 0.681741 0.414569 Ca\n0.799776 0.181741 0.085431 Ca\n0.200224 0.318259 0.585431 Ca\n0.693319 0.543434 0.973665 Ca\n0.306681 0.956566 0.473665 Ca\n0.306681 0.456566 0.026335 Ca\n0.693319 0.043434 0.526335 Ca\n0.888734 0.776718 0.636855 P\n0.111266 0.723282 0.136855 P\n0.111266 0.223282 0.363145 P\n0.888734 0.276718 0.863145 P\n0.455848 0.335415 0.631261 P\n0.544152 0.164585 0.131261 P\n0.544152 0.664585 0.368739 P\n0.455848 0.835415 0.868739 P\n0.299993 0.908563 0.692046 P\n0.700007 0.591437 0.192046 P\n0.700007 0.091437 0.307954 P\n0.299993 0.408563 0.807954 P\n0.843457 0.479016 0.708229 P\n0.156543 0.020984 0.208229 P\n0.156543 0.520984 0.291771 P\n0.843457 0.979016 0.791771 P\n0.100822 0.725877 0.808199 P\n0.899178 0.774123 0.308199 P\n0.899178 0.274123 0.191801 P\n0.100822 0.225877 0.691801 P\n0.542772 0.169488 0.796429 P\n0.457228 0.330512 0.296429 P\n0.457228 0.830512 0.203571 P\n0.542772 0.669488 0.703571 P\n0.700608 0.595357 0.863318 P\n0.299392 0.904643 0.363318 P\n0.299392 0.404643 0.136682 P\n0.700608 0.095357 0.636682 P\n0.157520 0.030632 0.867739 P\n0.842480 0.469368 0.367739 P\n0.842480 0.969368 0.132261 P\n0.157520 0.530632 0.632261 P\n0.897801 0.786457 0.975008 P\n0.102199 0.713543 0.475008 P\n0.102199 0.213543 0.024992 P\n0.897801 0.286457 0.524992 P\n0.475536 0.337942 0.964679 P\n0.524464 0.162058 0.464679 P\n0.524464 0.662058 0.035321 P\n0.475536 0.837942 0.535321 P\n0.300225 0.937891 0.029355 P\n0.699775 0.562109 0.529355 P\n0.699775 0.062109 0.970645 P\n0.300225 0.437891 0.470645 P\n0.844301 0.470543 0.039465 P\n0.155699 0.029457 0.539465 P\n0.155699 0.529457 0.960535 P\n0.844301 0.970543 0.460535 P\n0.935254 0.712400 0.600449 O\n0.064746 0.787600 0.100449 O\n0.064746 0.287600 0.399551 O\n0.935254 0.212400 0.899551 O\n0.968338 0.816486 0.679629 O\n0.031662 0.683514 0.179629 O\n0.031662 0.183514 0.320371 O\n0.968338 0.316486 0.820371 O\n0.860849 0.869576 0.609563 O\n0.139151 0.630424 0.109563 O\n0.139151 0.130424 0.390437 O\n0.860849 0.369576 0.890437 O\n0.778941 0.707752 0.659214 O\n0.221059 0.792248 0.159214 O\n0.221059 0.292248 0.340786 O\n0.778941 0.207752 0.840786 O\n0.399325 0.211988 0.636749 O\n0.600675 0.288012 0.136749 O\n0.600675 0.788012 0.363251 O\n0.399325 0.711988 0.863251 O\n0.570332 0.360927 0.610112 O\n0.429668 0.139073 0.110112 O\n0.429668 0.639073 0.389888 O\n0.570332 0.860927 0.889888 O\n0.464143 0.384473 0.683757 O\n0.535857 0.115527 0.183757 O\n0.535857 0.615527 0.316243 O\n0.464143 0.884473 0.816243 O\n0.386616 0.388425 0.600020 O\n0.613384 0.111575 0.100020 O\n0.613384 0.611575 0.399980 O\n0.386616 0.888425 0.899980 O\n0.365243 0.869441 0.731939 O\n0.634757 0.630559 0.231939 O\n0.634757 0.130559 0.268061 O\n0.365243 0.369441 0.768061 O\n0.368879 0.953760 0.647281 O\n0.631121 0.546240 0.147281 O\n0.631121 0.046240 0.352719 O\n0.368879 0.453760 0.852719 O\n0.255268 0.993872 0.718275 O\n0.744732 0.506128 0.218275 O\n0.744732 0.006128 0.281725 O\n0.255268 0.493872 0.781725 O\n0.203917 0.813977 0.673864 O\n0.796083 0.686023 0.173864 O\n0.796083 0.186023 0.326136 O\n0.203917 0.313977 0.826136 O\n0.877035 0.384239 0.731437 O\n0.122965 0.115761 0.231437 O\n0.122965 0.615761 0.268563 O\n0.877035 0.884239 0.768563 O\n0.890592 0.491011 0.655654 O\n0.109408 0.008989 0.155654 O\n0.109408 0.508989 0.344346 O\n0.890592 0.991011 0.844346 O\n0.898686 0.585576 0.736035 O\n0.101314 0.914424 0.236035 O\n0.101314 0.414424 0.263965 O\n0.898686 0.085576 0.763965 O\n0.720609 0.457295 0.707992 O\n0.279391 0.042705 0.207992 O\n0.279391 0.542705 0.292008 O\n0.720609 0.957295 0.792008 O\n0.044255 0.790348 0.776403 O\n0.955745 0.709652 0.276403 O\n0.955745 0.209652 0.223597 O\n0.044255 0.290348 0.723597 O\n0.029659 0.684437 0.853258 O\n0.970341 0.815563 0.353258 O\n0.970341 0.315563 0.146742 O\n0.029659 0.184437 0.646742 O\n0.124392 0.636056 0.776833 O\n0.875608 0.863944 0.276833 O\n0.875608 0.363944 0.223167 O\n0.124392 0.136056 0.723167 O\n0.213936 0.798710 0.825654 O\n0.786064 0.701290 0.325654 O\n0.786064 0.201290 0.174346 O\n0.213936 0.298710 0.674346 O\n0.429955 0.143649 0.772577 O\n0.570045 0.356351 0.272577 O\n0.570045 0.856351 0.227423 O\n0.429955 0.643649 0.727423 O\n0.606008 0.291245 0.793996 O\n0.393992 0.208755 0.293996 O\n0.393992 0.708755 0.206004 O\n0.606008 0.791245 0.706004 O\n0.531351 0.134184 0.850544 O\n0.468649 0.365816 0.350544 O\n0.468649 0.865816 0.149456 O\n0.531351 0.634184 0.649456 O\n0.610576 0.106321 0.770191 O\n0.389424 0.393679 0.270191 O\n0.389424 0.893679 0.229809 O\n0.610576 0.606321 0.729809 O\n0.632645 0.636513 0.901131 O\n0.367355 0.863487 0.401131 O\n0.367355 0.363487 0.098869 O\n0.632645 0.136513 0.598869 O\n0.630196 0.499705 0.833013 O\n0.369804 0.000295 0.333013 O\n0.369804 0.500295 0.166987 O\n0.630196 0.999705 0.666987 O\n0.775861 0.547242 0.894411 O\n0.224139 0.952758 0.394411 O\n0.224139 0.452758 0.105589 O\n0.775861 0.047242 0.605589 O\n0.768253 0.687396 0.830172 O\n0.231747 0.812604 0.330172 O\n0.231747 0.312604 0.169828 O\n0.768253 0.187396 0.669828 O\n0.129506 0.130941 0.887336 O\n0.870494 0.369059 0.387336 O\n0.870494 0.869059 0.112664 O\n0.129506 0.630941 0.612664 O\n0.140682 0.027103 0.811364 O\n0.859318 0.472897 0.311364 O\n0.859318 0.972897 0.188636 O\n0.140682 0.527103 0.688636 O\n0.080313 0.927754 0.892052 O\n0.919687 0.572246 0.392052 O\n0.919687 0.072246 0.107948 O\n0.080313 0.427754 0.607948 O\n0.274406 0.031273 0.877908 O\n0.725594 0.468727 0.377908 O\n0.725594 0.968727 0.122092 O\n0.274406 0.531273 0.622092 O\n0.963797 0.710418 0.959622 O\n0.036203 0.789582 0.459622 O\n0.036203 0.289582 0.040378 O\n0.963797 0.210418 0.540378 O\n0.967646 0.875791 0.007439 O\n0.032354 0.624209 0.507439 O\n0.032354 0.124209 0.992561 O\n0.967646 0.375791 0.492561 O\n0.859706 0.837312 0.929302 O\n0.140294 0.662688 0.429302 O\n0.140294 0.162688 0.070698 O\n0.859706 0.337312 0.570698 O\n0.790141 0.721180 0.001175 O\n0.209859 0.778820 0.501175 O\n0.209859 0.278820 0.998825 O\n0.790141 0.221180 0.498825 O\n0.400890 0.240827 0.936074 O\n0.599110 0.259173 0.436074 O\n0.599110 0.759173 0.063926 O\n0.400890 0.740827 0.563926 O\n0.590429 0.375560 0.942355 O\n0.409571 0.124440 0.442355 O\n0.409571 0.624440 0.057645 O\n0.590429 0.875560 0.557645 O\n0.481190 0.310130 0.019093 O\n0.518810 0.189870 0.519093 O\n0.518810 0.689870 0.980907 O\n0.481190 0.810130 0.480907 O\n0.422157 0.430207 0.960409 O\n0.577843 0.069793 0.460409 O\n0.577843 0.569793 0.039591 O\n0.422157 0.930207 0.539591 O\n0.375702 0.892613 0.060673 O\n0.624298 0.607387 0.560673 O\n0.624298 0.107387 0.939327 O\n0.375702 0.392613 0.439327 O\n0.362803 0.035037 0.997854 O\n0.637197 0.464963 0.497854 O\n0.637197 0.964962 0.002146 O\n0.362803 0.535038 0.502146 O\n0.235539 0.986876 0.066407 O\n0.764461 0.513124 0.566407 O\n0.764461 0.013124 0.933593 O\n0.235539 0.486876 0.433593 O\n0.221435 0.848177 0.998538 O\n0.778565 0.651823 0.498538 O\n0.778565 0.151823 0.001462 O\n0.221435 0.348177 0.501462 O\n0.855769 0.360667 0.056855 O\n0.144231 0.139333 0.556855 O\n0.144231 0.639333 0.943145 O\n0.855769 0.860667 0.443145 O\n0.845580 0.468249 0.982752 O\n0.154420 0.031751 0.482752 O\n0.154420 0.531751 0.017248 O\n0.845580 0.968249 0.517248 O\n0.942567 0.559905 0.059377 O\n0.057433 0.940095 0.559377 O\n0.057433 0.440095 0.940623 O\n0.942567 0.059905 0.440623 O\n0.738671 0.492178 0.055281 O\n0.261329 0.007822 0.555281 O\n0.261329 0.507822 0.944719 O\n0.738671 0.992178 0.444719 O\n",
"nsites": 312,
"nelements": 3,
"elements": [
"Ca",
"P",
"O"
],
"chemical_system": "Ca-O-P",
"density": 2.7809851625435837,
"density_atomic": 0.07019137044572522,
"volume": 4444.990858830017,
"volume_molar": 8.579602765637066,
"formula_full": "Ca72 P48 O192",
"formula_reduced": "Ca3(PO4)2",
"formula_anonymous": "A2B3C8",
"energy": -2391.95951014,
"energy_per_atom": -7.666536891474359,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -2260.05551014,
"band_gap": 4.9039,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001109,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:02.680000Z",
"spacegroup": 14
}
]
}