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=-formula_anonymous&page=10232",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=10230",
"results": [
{
"id": "mp-757712",
"created_at": "2022-09-04T14:41:19.616398Z",
"structure_string": "Ba12 Fe12 O33\n1.0\n5.768628 0.000000 0.000000\n-2.877252 5.030964 0.000000\n-0.026666 -0.126997 28.439313\nBa Fe O\n12 12 33\ndirect\n0.334134 0.667922 0.797860 Ba\n0.336115 0.666914 0.288922 Ba\n0.333426 0.666987 0.950763 Ba\n0.985235 0.992882 0.373899 Ba\n0.999663 0.996911 0.127791 Ba\n0.995460 0.986770 0.626357 Ba\n0.339357 0.671327 0.458667 Ba\n0.000228 0.000441 0.873609 Ba\n0.672526 0.344270 0.045676 Ba\n0.671533 0.338835 0.541099 Ba\n0.666472 0.329801 0.203470 Ba\n0.670443 0.338905 0.711804 Ba\n0.361239 0.720518 0.080744 Fe\n0.318825 0.638137 0.574536 Fe\n0.330472 0.662987 0.172540 Fe\n0.981354 0.962156 0.994986 Fe\n0.995777 0.996279 0.249085 Fe\n0.994362 0.993339 0.500192 Fe\n0.321341 0.640789 0.676648 Fe\n0.999775 0.998331 0.751327 Fe\n0.639991 0.319654 0.323422 Fe\n0.666954 0.333607 0.828991 Fe\n0.660502 0.321049 0.922974 Fe\n0.637751 0.317805 0.425326 Fe\n0.158879 0.314687 0.710455 O\n0.162281 0.327591 0.207573 O\n0.154804 0.315950 0.540669 O\n0.480506 0.523094 0.117727 O\n0.500477 0.557263 0.625669 O\n0.661525 0.835798 0.540972 O\n0.668788 0.838957 0.040108 O\n0.661348 0.839900 0.706366 O\n0.665924 0.825199 0.210872 O\n0.056203 0.550648 0.626481 O\n0.043962 0.521628 0.116836 O\n0.499725 0.996864 0.127431 O\n0.180590 0.841012 0.706306 O\n0.155861 0.822405 0.208893 O\n0.171997 0.840145 0.040027 O\n0.176723 0.839475 0.543873 O\n0.827044 0.167743 0.791643 O\n0.839626 0.175402 0.292650 O\n0.838889 0.177417 0.456367 O\n0.849986 0.176881 0.964516 O\n0.550579 0.055468 0.374041 O\n0.511791 0.023222 0.880833 O\n0.315160 0.158175 0.289690 O\n0.340972 0.167646 0.791738 O\n0.315603 0.153319 0.459524 O\n0.326566 0.177284 0.964596 O\n0.963744 0.476858 0.873441 O\n0.554000 0.498051 0.375376 O\n0.513364 0.477339 0.873466 O\n0.839698 0.661178 0.294284 O\n0.835534 0.659829 0.458948 O\n0.839349 0.678208 0.788270 O\n0.825929 0.651341 0.957991 O\n",
"nsites": 57,
"nelements": 3,
"elements": [
"Ba",
"Fe",
"O"
],
"chemical_system": "Ba-Fe-O",
"density": 5.725954512838582,
"density_atomic": 0.06906086462727784,
"volume": 825.3589106888476,
"volume_molar": 8.720048311734226,
"formula_full": "Ba12 Fe12 O33",
"formula_reduced": "Ba4Fe4O11",
"formula_anonymous": "A4B4C11",
"energy": -414.85478547,
"energy_per_atom": -7.278154131052632,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -365.11178547,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.997296,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.974000Z",
"spacegroup": 1
},
{
"id": "mp-758462",
"created_at": "2022-09-04T14:44:24.571953Z",
"structure_string": "La8 Mn8 O22\n1.0\n7.992346 0.000000 0.000000\n0.000000 7.964390 0.000000\n0.000000 7.742607 8.211147\nLa Mn O\n8 8 22\ndirect\n0.991693 0.044921 0.989230 La\n0.989906 0.552034 0.968609 La\n0.010094 0.552034 0.468609 La\n0.483662 0.933952 0.533125 La\n0.008307 0.044921 0.489230 La\n0.513620 0.463341 0.515034 La\n0.486380 0.463341 0.015034 La\n0.516338 0.933952 0.033125 La\n0.242222 0.501261 0.749576 Mn\n0.748745 0.500606 0.749740 Mn\n0.249167 0.000484 0.749735 Mn\n0.750919 0.002049 0.750195 Mn\n0.249081 0.002049 0.250195 Mn\n0.750833 0.000484 0.249735 Mn\n0.251255 0.500606 0.249740 Mn\n0.757778 0.501261 0.249576 Mn\n0.199163 0.302212 0.983399 O\n0.792157 0.300590 0.005911 O\n0.012132 0.453025 0.721805 O\n0.482308 0.511544 0.783957 O\n0.297053 0.667220 0.521194 O\n0.689728 0.735311 0.494313 O\n0.209622 0.807624 0.692059 O\n0.797644 0.800117 0.709329 O\n0.202356 0.800117 0.209329 O\n0.790378 0.807624 0.192059 O\n0.996196 0.973753 0.813762 O\n0.003804 0.973753 0.313762 O\n0.504475 0.036470 0.691726 O\n0.495525 0.036470 0.191726 O\n0.697284 0.195285 0.797502 O\n0.302716 0.195285 0.297502 O\n0.207843 0.300590 0.505911 O\n0.800837 0.302212 0.483399 O\n0.987868 0.453025 0.221805 O\n0.517692 0.511544 0.283957 O\n0.702947 0.667220 0.021194 O\n0.310272 0.735311 0.994313 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.045006382279943,
"density_atomic": 0.07270310753466415,
"volume": 522.6736695110585,
"volume_molar": 8.283195814056091,
"formula_full": "La8 Mn8 O22",
"formula_reduced": "La4Mn4O11",
"formula_anonymous": "A4B4C11",
"energy": -334.24080178,
"energy_per_atom": -8.795810573157896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.78280178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 36.004973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.076000Z",
"spacegroup": 7
},
{
"id": "mp-1197401",
"created_at": "2022-09-04T14:47:17.511980Z",
"structure_string": "K8 B20 H8 O38\n1.0\n3.478290 9.195495 0.000000\n-3.478290 9.195495 0.000000\n0.000000 1.337255 13.408594\nK B H O\n8 20 8 38\ndirect\n0.075720 0.803005 0.933252 K\n0.196995 0.924280 0.566748 K\n0.924280 0.196995 0.066748 K\n0.803005 0.075720 0.433252 K\n0.822039 0.611939 0.152930 K\n0.388061 0.177961 0.347070 K\n0.177961 0.388061 0.847070 K\n0.611939 0.822039 0.652930 K\n0.930142 0.233814 0.810354 B\n0.766186 0.069858 0.689646 B\n0.069858 0.766186 0.189646 B\n0.233814 0.930142 0.310354 B\n0.631248 0.297106 0.829256 B\n0.702894 0.368752 0.670744 B\n0.368752 0.702894 0.170744 B\n0.297106 0.631248 0.329256 B\n0.509033 0.275876 0.996704 B\n0.724124 0.490967 0.503296 B\n0.490967 0.724124 0.003296 B\n0.275876 0.509033 0.496704 B\n0.375498 0.178148 0.098374 B\n0.821852 0.624502 0.401626 B\n0.624502 0.821852 0.901626 B\n0.178148 0.375498 0.598374 B\n0.706064 0.035041 0.145581 B\n0.964959 0.293936 0.354419 B\n0.293936 0.964959 0.854419 B\n0.035041 0.706064 0.645581 B\n0.592224 0.281671 0.222262 H\n0.718329 0.407776 0.277738 H\n0.407776 0.718329 0.777738 H\n0.281671 0.592224 0.722262 H\n0.259351 0.084330 0.153826 H\n0.915670 0.740649 0.346174 H\n0.740649 0.915670 0.846174 H\n0.084330 0.259351 0.653826 H\n0.693560 0.116566 0.787614 O\n0.883434 0.306440 0.712386 O\n0.306440 0.883434 0.212386 O\n0.116566 0.693560 0.287614 O\n0.910661 0.819406 0.147259 O\n0.180594 0.089339 0.352741 O\n0.089339 0.180594 0.852741 O\n0.819406 0.910661 0.647259 O\n0.818762 0.218534 0.868115 O\n0.781466 0.181238 0.631885 O\n0.181238 0.781466 0.131885 O\n0.218534 0.818762 0.368115 O\n0.546033 0.453967 0.750000 O\n0.453967 0.546033 0.250000 O\n0.476775 0.378104 0.909445 O\n0.621896 0.523225 0.590555 O\n0.523225 0.621896 0.090555 O\n0.378104 0.476775 0.409445 O\n0.340717 0.315953 0.029862 O\n0.684047 0.659283 0.470138 O\n0.659283 0.684047 0.970138 O\n0.315953 0.340717 0.529862 O\n0.221126 0.197208 0.110956 O\n0.802792 0.778874 0.389044 O\n0.778874 0.802792 0.889044 O\n0.197208 0.221126 0.610956 O\n0.552403 0.033462 0.149856 O\n0.966538 0.447597 0.350144 O\n0.447597 0.966538 0.850144 O\n0.033462 0.552403 0.649856 O\n0.675274 0.135666 0.232407 O\n0.864334 0.324726 0.267593 O\n0.324726 0.864334 0.767593 O\n0.135666 0.675274 0.732407 O\n0.683579 0.141582 0.049880 O\n0.858418 0.316421 0.450120 O\n0.316421 0.858418 0.950120 O\n0.141582 0.683579 0.549880 O\n",
"nsites": 74,
"nelements": 4,
"elements": [
"K",
"B",
"H",
"O"
],
"chemical_system": "B-H-K-O",
"density": 2.216758175655107,
"density_atomic": 0.08627353282434361,
"volume": 857.7369858107814,
"volume_molar": 6.9802876535279035,
"formula_full": "K8 B20 H8 O38",
"formula_reduced": "K4B10H4O19",
"formula_anonymous": "A4B4C10D19",
"energy": -547.19467152,
"energy_per_atom": -7.394522588108108,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -521.08867152,
"band_gap": 5.1432,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033533,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.102000Z",
"spacegroup": 15
},
{
"id": "mp-1224229",
"created_at": "2022-09-04T14:41:02.190993Z",
"structure_string": "K10 Zn4 Sn4 S17\n1.0\n7.108983 -7.165189 0.000000\n7.108983 7.165189 0.000000\n-0.112857 0.000000 10.092811\nK Zn Sn S\n10 4 4 17\ndirect\n0.999536 0.500361 0.999536 K\n0.999536 0.999536 0.500361 K\n0.500361 0.999536 0.999536 K\n0.043334 0.500889 0.500889 K\n0.500889 0.043334 0.500889 K\n0.500889 0.500889 0.043334 K\n0.334375 0.676346 0.334375 K\n0.334375 0.334375 0.676346 K\n0.676346 0.334375 0.334375 K\n0.666633 0.666633 0.666633 K\n0.866414 0.866414 0.866414 Zn\n0.132797 0.866217 0.132797 Zn\n0.866217 0.132797 0.132797 Zn\n0.132797 0.132797 0.866217 Zn\n0.224400 0.776123 0.776123 Sn\n0.776123 0.224400 0.776123 Sn\n0.776123 0.776123 0.224400 Sn\n0.222628 0.222628 0.222628 Sn\n0.000683 0.000683 0.000683 S\n0.353206 0.638664 0.638664 S\n0.638664 0.353206 0.638664 S\n0.638664 0.638664 0.353206 S\n0.359344 0.359344 0.359344 S\n0.992270 0.727118 0.727118 S\n0.727118 0.992270 0.727118 S\n0.727118 0.727118 0.992270 S\n0.007866 0.727823 0.273163 S\n0.273668 0.993523 0.273668 S\n0.273163 0.727823 0.007866 S\n0.993523 0.273668 0.273668 S\n0.727823 0.007866 0.273163 S\n0.727823 0.273163 0.007866 S\n0.007866 0.273163 0.727823 S\n0.273163 0.007866 0.727823 S\n0.273668 0.273668 0.993523 S\n",
"nsites": 35,
"nelements": 4,
"elements": [
"K",
"Zn",
"Sn",
"S"
],
"chemical_system": "K-S-Sn-Zn",
"density": 2.7011865578554635,
"density_atomic": 0.03404009644244672,
"volume": 1028.1992020550306,
"volume_molar": 17.691315211700214,
"formula_full": "K10 Zn4 Sn4 S17",
"formula_reduced": "K10Zn4Sn4S17",
"formula_anonymous": "A4B4C10D17",
"energy": -144.16825279,
"energy_per_atom": -4.119092936857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.61725279,
"band_gap": 2.1804,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.067000Z",
"spacegroup": 160
},
{
"id": "mp-555606",
"created_at": "2022-09-04T14:41:07.761371Z",
"structure_string": "Na10 Be4 Si4 O17\n1.0\n7.350054 0.000000 0.000000\n0.000000 7.350054 0.000000\n0.000000 0.000000 7.350054\nNa Be Si O\n10 4 4 17\ndirect\n0.340826 0.659174 0.340826 Na\n0.659174 0.659174 0.659174 Na\n0.000000 0.000000 0.500000 Na\n0.659174 0.340826 0.340826 Na\n0.500000 0.500000 0.000000 Na\n0.340826 0.340826 0.659174 Na\n0.000000 0.500000 0.500000 Na\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.867463 0.867463 0.867463 Be\n0.132537 0.867463 0.132537 Be\n0.867463 0.132537 0.132537 Be\n0.132537 0.132537 0.867463 Be\n0.780186 0.780186 0.219814 Si\n0.219814 0.219814 0.219814 Si\n0.780186 0.219814 0.780186 Si\n0.219814 0.780186 0.780186 Si\n0.260366 0.999762 0.260366 O\n0.346348 0.653652 0.653652 O\n0.999762 0.739634 0.739634 O\n0.739634 0.999762 0.739634 O\n0.000238 0.260366 0.739634 O\n0.999762 0.260366 0.260366 O\n0.260366 0.260366 0.999762 O\n0.653652 0.653652 0.346348 O\n0.739634 0.260366 0.000238 O\n0.739634 0.739634 0.999762 O\n0.260366 0.000238 0.739634 O\n0.653652 0.346348 0.653652 O\n0.346348 0.346348 0.346348 O\n0.000238 0.739634 0.260366 O\n0.739634 0.000238 0.260366 O\n0.260366 0.739634 0.000238 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Na",
"Be",
"Si",
"O"
],
"chemical_system": "Be-Na-O-Si",
"density": 2.7194226900310787,
"density_atomic": 0.08814475093116268,
"volume": 397.07412670929796,
"volume_molar": 6.83210366627848,
"formula_full": "Na10 Be4 Si4 O17",
"formula_reduced": "Na10Be4Si4O17",
"formula_anonymous": "A4B4C10D17",
"energy": -229.10524129,
"energy_per_atom": -6.545864036857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.42624129,
"band_gap": 4.2525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008116,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.406000Z",
"spacegroup": 215
},
{
"id": "mp-1224600",
"created_at": "2022-09-04T14:41:36.779437Z",
"structure_string": "K10 Mn4 Sn4 S17\n1.0\n7.225609 -7.164465 0.000000\n7.225609 7.164465 0.000000\n0.121770 0.000000 10.174683\nK Mn Sn S\n10 4 4 17\ndirect\n0.000487 0.000487 0.499227 K\n0.499227 0.000487 0.000487 K\n0.000487 0.499227 0.000487 K\n0.498336 0.955699 0.498336 K\n0.498336 0.498336 0.955699 K\n0.955699 0.498336 0.498336 K\n0.656141 0.329983 0.329983 K\n0.329983 0.656141 0.329983 K\n0.329983 0.329983 0.656141 K\n0.670673 0.670673 0.670673 K\n0.863865 0.136480 0.136480 Mn\n0.136480 0.863865 0.136480 Mn\n0.136480 0.136480 0.863865 Mn\n0.864104 0.864104 0.864104 Mn\n0.224227 0.224227 0.224227 Sn\n0.224736 0.775179 0.775179 Sn\n0.775179 0.775179 0.224736 Sn\n0.775179 0.224736 0.775179 Sn\n0.999207 0.999207 0.999207 S\n0.357129 0.357129 0.357129 S\n0.367243 0.643766 0.643766 S\n0.643766 0.643766 0.367243 S\n0.643766 0.367243 0.643766 S\n0.274045 0.993465 0.274045 S\n0.274045 0.274045 0.993465 S\n0.993465 0.274045 0.274045 S\n0.274313 0.004714 0.723856 S\n0.274313 0.723856 0.004714 S\n0.996147 0.724808 0.724808 S\n0.723856 0.004714 0.274313 S\n0.724808 0.724808 0.996147 S\n0.004714 0.723856 0.274313 S\n0.724808 0.996147 0.724808 S\n0.723856 0.274313 0.004714 S\n0.004714 0.274313 0.723856 S\n",
"nsites": 35,
"nelements": 4,
"elements": [
"K",
"Mn",
"Sn",
"S"
],
"chemical_system": "K-Mn-S-Sn",
"density": 2.570447776909869,
"density_atomic": 0.03322453711889357,
"volume": 1053.4383029853195,
"volume_molar": 18.12558212158035,
"formula_full": "K10 Mn4 Sn4 S17",
"formula_reduced": "K10Mn4Sn4S17",
"formula_anonymous": "A4B4C10D17",
"energy": -173.74929271,
"energy_per_atom": -4.964265505999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.19829271,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.926000Z",
"spacegroup": 160
},
{
"id": "mp-758693",
"created_at": "2022-09-04T14:40:12.688676Z",
"structure_string": "Na8 Al8 H20 O26\n1.0\n10.588867 0.000000 0.000000\n0.000000 10.588867 0.000000\n0.000000 0.000000 5.372528\nNa Al H O\n8 8 20 26\ndirect\n0.600337 0.100337 0.906801 Na\n0.302368 0.197632 0.173929 Na\n0.802368 0.302368 0.826071 Na\n0.100337 0.399663 0.093199 Na\n0.899663 0.600337 0.093199 Na\n0.197632 0.697632 0.826071 Na\n0.697632 0.802368 0.173929 Na\n0.399663 0.899663 0.906801 Na\n0.810746 0.094938 0.397759 Al\n0.094938 0.189254 0.602241 Al\n0.594938 0.310746 0.397759 Al\n0.310746 0.405062 0.602241 Al\n0.689254 0.594938 0.602241 Al\n0.405062 0.689254 0.397759 Al\n0.905062 0.810746 0.602241 Al\n0.189254 0.905062 0.397759 Al\n0.838541 0.016045 0.985707 H\n0.553984 0.053984 0.387052 H\n0.310899 0.085488 0.680194 H\n0.016045 0.161459 0.014293 H\n0.414512 0.189101 0.680194 H\n0.914512 0.310899 0.319806 H\n0.516045 0.338541 0.985707 H\n0.810899 0.414512 0.319806 H\n0.053984 0.446016 0.612948 H\n0.338541 0.483955 0.014293 H\n0.661459 0.516045 0.014293 H\n0.946016 0.553984 0.612948 H\n0.189101 0.585488 0.319806 H\n0.483955 0.661459 0.985707 H\n0.085488 0.689101 0.319806 H\n0.585488 0.810899 0.680194 H\n0.983955 0.838541 0.014293 H\n0.689101 0.914512 0.680194 H\n0.446016 0.946016 0.387052 H\n0.161459 0.983955 0.985707 H\n0.500000 0.000000 0.277376 O\n0.189798 0.062842 0.499020 O\n0.810207 0.095622 0.060699 O\n0.384708 0.115292 0.786402 O\n0.668488 0.168488 0.498312 O\n0.937158 0.189798 0.500980 O\n0.095622 0.189793 0.939301 O\n0.595622 0.310207 0.060699 O\n0.437158 0.310202 0.499020 O\n0.168488 0.331512 0.501688 O\n0.884708 0.384708 0.213598 O\n0.310207 0.404378 0.939301 O\n0.689798 0.437158 0.500980 O\n0.000000 0.500000 0.722624 O\n0.310202 0.562842 0.500980 O\n0.689793 0.595622 0.939301 O\n0.115292 0.615292 0.213598 O\n0.831512 0.668488 0.501688 O\n0.562842 0.689798 0.499020 O\n0.404378 0.689793 0.060699 O\n0.904378 0.810207 0.939301 O\n0.062842 0.810202 0.500980 O\n0.331512 0.831512 0.498312 O\n0.615292 0.884708 0.786402 O\n0.189793 0.904378 0.060699 O\n0.810202 0.937158 0.499020 O\n",
"nsites": 62,
"nelements": 4,
"elements": [
"Na",
"Al",
"H",
"O"
],
"chemical_system": "Al-H-Na-O",
"density": 2.3042672473158,
"density_atomic": 0.10292337408531449,
"volume": 602.3898900613908,
"volume_molar": 5.851091468307453,
"formula_full": "Na8 Al8 H20 O26",
"formula_reduced": "Na4Al4H10O13",
"formula_anonymous": "A4B4C10D13",
"energy": -368.8045668200001,
"energy_per_atom": -5.948460755161292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -350.94256682,
"band_gap": 4.3167,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.652000Z",
"spacegroup": 113
},
{
"id": "mp-772039",
"created_at": "2022-09-04T14:46:51.815087Z",
"structure_string": "Na16 Sn16 H40 O44\n1.0\n8.758326 0.000000 0.000000\n0.000000 12.810916 0.000000\n0.000000 9.630819 14.489181\nNa Sn H O\n16 16 40 44\ndirect\n0.853677 0.413519 0.991058 Na\n0.599305 0.655729 0.941630 Na\n0.311664 0.916594 0.841446 Na\n0.909104 0.782913 0.790279 Na\n0.409104 0.217087 0.709721 Na\n0.353677 0.586481 0.508942 Na\n0.811664 0.083406 0.658554 Na\n0.900695 0.655729 0.441630 Na\n0.099305 0.344271 0.558370 Na\n0.188336 0.916594 0.341446 Na\n0.646323 0.413519 0.491058 Na\n0.590896 0.782913 0.290279 Na\n0.090896 0.217087 0.209721 Na\n0.688336 0.083406 0.158554 Na\n0.400695 0.344271 0.058370 Na\n0.146323 0.586481 0.008942 Na\n0.598137 0.275510 0.929725 Sn\n0.075565 0.215328 0.818431 Sn\n0.178437 0.514386 0.844652 Sn\n0.687825 0.955692 0.913878 Sn\n0.678437 0.485614 0.655348 Sn\n0.575565 0.784672 0.681569 Sn\n0.098137 0.724490 0.570275 Sn\n0.187825 0.044308 0.586122 Sn\n0.812175 0.955692 0.413878 Sn\n0.901863 0.275510 0.429725 Sn\n0.424435 0.215328 0.318431 Sn\n0.321563 0.514386 0.344652 Sn\n0.312175 0.044308 0.086122 Sn\n0.821563 0.485614 0.155348 Sn\n0.924435 0.784672 0.181569 Sn\n0.401863 0.724490 0.070275 Sn\n0.864233 0.679744 0.979304 H\n0.595100 0.510441 0.888684 H\n0.122886 0.804234 0.021660 H\n0.765670 0.615335 0.812748 H\n0.919035 0.548715 0.765100 H\n0.294826 0.058272 0.908518 H\n0.946466 0.882528 0.887674 H\n0.419035 0.451285 0.734900 H\n0.290751 0.720868 0.819669 H\n0.265670 0.384665 0.687252 H\n0.146530 0.862573 0.754314 H\n0.022387 0.092291 0.745236 H\n0.095100 0.489559 0.611316 H\n0.522387 0.907709 0.754764 H\n0.646530 0.137427 0.745686 H\n0.790751 0.279132 0.680331 H\n0.446466 0.117472 0.612326 H\n0.794826 0.941728 0.591482 H\n0.635767 0.679744 0.479304 H\n0.377114 0.804234 0.521660 H\n0.622886 0.195766 0.478340 H\n0.364233 0.320256 0.520696 H\n0.205174 0.058272 0.408518 H\n0.553534 0.882528 0.387674 H\n0.209249 0.720868 0.319669 H\n0.353470 0.862573 0.254314 H\n0.477613 0.092291 0.245236 H\n0.904900 0.510441 0.388684 H\n0.977613 0.907709 0.254764 H\n0.853470 0.137427 0.245686 H\n0.734330 0.615335 0.312748 H\n0.709249 0.279132 0.180331 H\n0.580965 0.548715 0.265100 H\n0.053534 0.117472 0.112326 H\n0.705174 0.941728 0.091482 H\n0.080965 0.451285 0.234900 H\n0.234330 0.384665 0.187252 H\n0.877114 0.195766 0.978340 H\n0.404900 0.489559 0.111316 H\n0.135767 0.320256 0.020696 H\n0.804991 0.219760 0.008694 O\n0.138179 0.413653 0.988779 O\n0.583938 0.427074 0.947105 O\n0.521062 0.824376 0.947233 O\n0.938711 0.548531 0.820256 O\n0.846942 0.843081 0.895469 O\n0.191100 0.680775 0.844028 O\n0.674602 0.662285 0.812543 O\n0.174602 0.337715 0.687457 O\n0.263382 0.095802 0.844518 O\n0.438711 0.451469 0.679744 O\n0.449871 0.856882 0.745677 O\n0.601448 0.053116 0.776207 O\n0.101448 0.946884 0.723793 O\n0.949871 0.143118 0.754323 O\n0.763382 0.904198 0.655482 O\n0.083938 0.572926 0.552895 O\n0.638179 0.586347 0.511221 O\n0.304991 0.780240 0.491306 O\n0.691100 0.319225 0.655972 O\n0.346942 0.156919 0.604531 O\n0.978938 0.824376 0.447233 O\n0.021062 0.175624 0.552767 O\n0.653058 0.843081 0.395469 O\n0.308900 0.680775 0.344028 O\n0.695009 0.219760 0.508694 O\n0.361821 0.413653 0.488779 O\n0.916062 0.427074 0.447105 O\n0.236618 0.095802 0.344518 O\n0.050129 0.856882 0.245677 O\n0.898552 0.053116 0.276207 O\n0.398552 0.946884 0.223793 O\n0.550129 0.143118 0.254323 O\n0.561289 0.548531 0.320256 O\n0.736618 0.904198 0.155482 O\n0.825398 0.662285 0.312543 O\n0.325398 0.337715 0.187457 O\n0.808900 0.319225 0.155972 O\n0.153058 0.156919 0.104531 O\n0.061289 0.451469 0.179744 O\n0.478938 0.175624 0.052767 O\n0.416062 0.572926 0.052895 O\n0.861821 0.586347 0.011221 O\n0.195009 0.780240 0.991306 O\n",
"nsites": 116,
"nelements": 4,
"elements": [
"Na",
"Sn",
"H",
"O"
],
"chemical_system": "H-Na-O-Sn",
"density": 3.075990826396311,
"density_atomic": 0.07135310253564063,
"volume": 1625.7176755847217,
"volume_molar": 8.439914377923456,
"formula_full": "Na16 Sn16 H40 O44",
"formula_reduced": "Na4Sn4H10O11",
"formula_anonymous": "A4B4C10D11",
"energy": -613.42828041,
"energy_per_atom": -5.288174831120689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -583.20028041,
"band_gap": 2.4450000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.160000Z",
"spacegroup": 14
},
{
"id": "mp-1229052",
"created_at": "2022-09-04T14:41:21.580549Z",
"structure_string": "Al41 V4\n1.0\n0.000000 7.233044 7.233044\n7.233044 0.000000 7.233044\n7.233044 7.233044 0.000000\nAl V\n41 4\ndirect\n0.376566 0.874478 0.874478 Al\n0.874478 0.376566 0.874478 Al\n0.874478 0.874478 0.376566 Al\n0.874478 0.874478 0.874478 Al\n0.816624 0.552369 0.552369 Al\n0.552369 0.816624 0.078637 Al\n0.552369 0.078637 0.816624 Al\n0.078637 0.552369 0.552369 Al\n0.552369 0.552369 0.816624 Al\n0.816624 0.078637 0.552369 Al\n0.078637 0.816624 0.552369 Al\n0.552369 0.552369 0.078637 Al\n0.552369 0.816624 0.552369 Al\n0.078637 0.552369 0.816624 Al\n0.816624 0.552369 0.078637 Al\n0.552369 0.078637 0.552369 Al\n0.932918 0.197683 0.197683 Al\n0.197683 0.932918 0.671716 Al\n0.197683 0.671716 0.932918 Al\n0.671716 0.197683 0.197683 Al\n0.197683 0.197683 0.932918 Al\n0.932918 0.671716 0.197683 Al\n0.671716 0.932918 0.197683 Al\n0.197683 0.197683 0.671716 Al\n0.197683 0.932918 0.197683 Al\n0.671716 0.197683 0.932918 Al\n0.932918 0.197683 0.671716 Al\n0.197683 0.671716 0.197683 Al\n0.110040 0.110040 0.389960 Al\n0.389960 0.389960 0.110040 Al\n0.110040 0.389960 0.110040 Al\n0.389960 0.110040 0.389960 Al\n0.389960 0.110040 0.110040 Al\n0.110040 0.389960 0.389960 Al\n0.639257 0.639257 0.360743 Al\n0.360743 0.360743 0.639257 Al\n0.639257 0.360743 0.639257 Al\n0.360743 0.639257 0.360743 Al\n0.360743 0.639257 0.639257 Al\n0.639257 0.360743 0.360743 Al\n0.750000 0.750000 0.750000 Al\n0.874990 0.375003 0.375003 V\n0.375003 0.874990 0.375003 V\n0.375003 0.375003 0.874990 V\n0.375003 0.375003 0.375003 V\n",
"nsites": 45,
"nelements": 2,
"elements": [
"Al",
"V"
],
"chemical_system": "Al-V",
"density": 2.874286714682271,
"density_atomic": 0.05945921854540852,
"volume": 756.8212482583145,
"volume_molar": 10.128186860378834,
"formula_full": "Al41 V4",
"formula_reduced": "Al41V4",
"formula_anonymous": "A4B41",
"energy": -193.9480084,
"energy_per_atom": -4.309955742222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.9480084,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0068473,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.798000Z",
"spacegroup": 216
},
{
"id": "mp-1006594",
"created_at": "2022-09-04T14:47:22.732064Z",
"structure_string": "Ta36 B4 C35\n1.0\n1.582610 2.741094 0.000000\n-1.582610 2.741094 0.000000\n0.000000 0.025230 100.462369\nTa B C\n36 4 35\ndirect\n0.999425 0.999425 0.923561 Ta\n0.333489 0.333489 0.873331 Ta\n0.666698 0.666698 0.899217 Ta\n0.000139 0.000139 0.847506 Ta\n0.666987 0.666987 0.821289 Ta\n0.333562 0.333562 0.795545 Ta\n0.666902 0.666902 0.743817 Ta\n0.000317 0.000317 0.769570 Ta\n0.333539 0.333539 0.718019 Ta\n0.000207 0.000207 0.692352 Ta\n0.666719 0.666719 0.666649 Ta\n0.999994 0.999994 0.615335 Ta\n0.333285 0.333285 0.641028 Ta\n0.333363 0.333363 0.564052 Ta\n0.666658 0.666658 0.589715 Ta\n0.000100 0.000100 0.538455 Ta\n0.333451 0.333451 0.487256 Ta\n0.666712 0.666712 0.512828 Ta\n0.666838 0.666838 0.436063 Ta\n0.000024 0.000024 0.461665 Ta\n0.333643 0.333643 0.410442 Ta\n0.666874 0.666874 0.359353 Ta\n0.000225 0.000225 0.384783 Ta\n0.000097 0.000097 0.308249 Ta\n0.333547 0.333547 0.333859 Ta\n0.333203 0.333203 0.256152 Ta\n0.666836 0.666836 0.282431 Ta\n0.999935 0.999935 0.230313 Ta\n0.666347 0.666347 0.204556 Ta\n0.333503 0.333503 0.178889 Ta\n0.667449 0.667449 0.127382 Ta\n0.999595 0.999595 0.153095 Ta\n0.332714 0.332714 0.101517 Ta\n0.002638 0.002638 0.075448 Ta\n0.337473 0.337473 0.023246 Ta\n0.669042 0.669042 0.049461 Ta\n0.000755 0.000755 0.946280 B\n0.000022 0.000022 0.269291 B\n0.004569 0.004569 0.035867 B\n0.657551 0.657551 0.002883 B\n0.319504 0.319504 0.002524 C\n0.667377 0.667377 0.945035 C\n0.332955 0.332955 0.912374 C\n0.000133 0.000133 0.886101 C\n0.666821 0.666821 0.860552 C\n0.333526 0.333526 0.834500 C\n0.000214 0.000214 0.808429 C\n0.667004 0.667004 0.782531 C\n0.333656 0.333656 0.756696 C\n0.000212 0.000212 0.730901 C\n0.666820 0.666820 0.705176 C\n0.333511 0.333511 0.679490 C\n0.999941 0.999941 0.653834 C\n0.666703 0.666703 0.628173 C\n0.333276 0.333276 0.602535 C\n0.000025 0.000025 0.576877 C\n0.666736 0.666736 0.551263 C\n0.333443 0.333443 0.525646 C\n0.000080 0.000080 0.500040 C\n0.666768 0.666768 0.474453 C\n0.333385 0.333385 0.448851 C\n0.000241 0.000241 0.423244 C\n0.666991 0.666991 0.397639 C\n0.333560 0.333560 0.372087 C\n0.000214 0.000214 0.346564 C\n0.666820 0.666820 0.321051 C\n0.333490 0.333490 0.295537 C\n0.666510 0.666510 0.243050 C\n0.333101 0.333101 0.217463 C\n0.999929 0.999929 0.191755 C\n0.666628 0.666628 0.166024 C\n0.333562 0.333562 0.140211 C\n0.000090 0.000090 0.114397 C\n0.667645 0.667645 0.088484 C\n0.335917 0.335917 0.062686 C\n",
"nsites": 75,
"nelements": 3,
"elements": [
"Ta",
"B",
"C"
],
"chemical_system": "B-C-Ta",
"density": 13.293298928281223,
"density_atomic": 0.08604586763894843,
"volume": 871.6281450575024,
"volume_molar": 6.99875650655197,
"formula_full": "Ta36 B4 C35",
"formula_reduced": "Ta36B4C35",
"formula_anonymous": "A4B35C36",
"energy": -812.85819543,
"energy_per_atom": -10.8381092724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.85819543,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.006089,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.259000Z",
"spacegroup": 8
},
{
"id": "mp-685430",
"created_at": "2022-09-04T14:45:19.572196Z",
"structure_string": "Nd4 Mo31 O56\n1.0\n10.705340 0.034802 10.687657\n4.755421 7.568106 4.737890\n-1.212488 0.009070 11.902945\nNd Mo O\n4 31 56\ndirect\n0.260651 0.990672 0.491988 Nd\n0.504622 0.499924 0.003548 Nd\n0.750324 0.999314 0.499524 Nd\n0.986442 0.503784 0.005672 Nd\n0.016842 0.006108 0.124412 Mo\n0.004515 0.140815 0.379592 Mo\n0.278104 0.236075 0.121017 Mo\n0.132306 0.643721 0.120962 Mo\n0.027044 0.191281 0.876800 Mo\n0.521504 0.004049 0.119857 Mo\n0.027801 0.588632 0.621990 Mo\n0.271743 0.377742 0.381033 Mo\n0.149532 0.732867 0.380349 Mo\n0.267103 0.336903 0.625524 Mo\n0.507256 0.139759 0.377864 Mo\n0.149960 0.698562 0.621272 Mo\n0.400994 0.500580 0.369956 Mo\n0.403105 0.882066 0.119851 Mo\n0.399240 0.088367 0.879383 Mo\n0.381247 0.470168 0.622573 Mo\n0.776423 0.249740 0.118521 Mo\n0.142210 0.834503 0.875524 Mo\n0.519931 0.200682 0.879444 Mo\n0.529660 0.587797 0.619841 Mo\n0.256398 0.969769 0.877341 Mo\n0.773029 0.378050 0.381204 Mo\n0.652245 0.729443 0.375127 Mo\n0.768047 0.333883 0.627110 Mo\n0.650912 0.700758 0.619377 Mo\n0.892721 0.505895 0.375897 Mo\n0.898212 0.884777 0.120654 Mo\n0.897948 0.089668 0.879821 Mo\n0.882760 0.471978 0.622279 Mo\n0.642315 0.839053 0.879026 Mo\n0.748686 0.971376 0.881836 Mo\n0.067393 0.189924 0.012402 O\n0.211196 0.289445 0.999601 O\n0.204290 0.085283 0.252597 O\n0.082011 0.472434 0.239016 O\n0.323269 0.414798 0.011264 O\n0.074814 0.427851 0.511037 O\n0.320494 0.197188 0.271396 O\n0.225763 0.775504 0.000056 O\n0.217421 0.989278 0.731287 O\n0.212307 0.584056 0.243512 O\n0.073168 0.388104 0.768413 O\n0.070886 0.971746 0.261584 O\n0.316395 0.163834 0.514298 O\n0.563983 0.195855 0.012736 O\n0.461340 0.342655 0.234978 O\n0.086907 0.911809 0.489304 O\n0.321035 0.125642 0.760821 O\n0.342640 0.695880 0.230880 O\n0.192753 0.498637 0.767319 O\n0.711181 0.290272 0.999806 O\n0.475844 0.269652 0.504364 O\n0.090203 0.888660 0.732632 O\n0.075486 0.667028 0.987720 O\n0.705498 0.082904 0.259164 O\n0.330018 0.689480 0.487416 O\n0.581234 0.444171 0.250205 O\n0.461085 0.249703 0.742192 O\n0.445042 0.850483 0.254156 O\n0.332360 0.624756 0.739212 O\n0.836872 0.399760 0.008738 O\n0.574901 0.427349 0.511947 O\n0.823160 0.196832 0.270342 O\n0.463898 0.786382 0.497722 O\n0.712152 0.778104 0.007809 O\n0.707909 0.000541 0.733287 O\n0.727573 0.579267 0.240161 O\n0.571965 0.390472 0.768525 O\n0.571832 0.970223 0.261391 O\n0.816542 0.160890 0.515333 O\n0.455519 0.748700 0.756923 O\n0.962525 0.344741 0.236237 O\n0.588055 0.911899 0.488027 O\n0.332192 0.931691 0.992265 O\n0.822138 0.132209 0.759339 O\n0.843069 0.699570 0.232635 O\n0.694919 0.500897 0.765809 O\n0.977243 0.274524 0.498776 O\n0.589763 0.888876 0.731851 O\n0.570363 0.680909 0.994090 O\n0.829801 0.691973 0.486936 O\n0.962136 0.249233 0.743375 O\n0.946386 0.847394 0.264279 O\n0.831800 0.625375 0.740247 O\n0.961260 0.788048 0.501034 O\n0.953121 0.746726 0.760486 O\n0.833464 0.930153 0.990614 O\n",
"nsites": 91,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.9647735796988535,
"density_atomic": 0.08582719159005485,
"volume": 1060.2700416279793,
"volume_molar": 7.016588389334891,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -792.2317089999999,
"energy_per_atom": -8.705842956043956,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -654.497709,
"band_gap": 0.3997999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0000998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.472000Z",
"spacegroup": 1
},
{
"id": "mp-1338404",
"created_at": "2022-09-04T14:39:22.049191Z",
"structure_string": "Nd4 Mo31 O56\n1.0\n10.772785 0.000000 0.000000\n-5.330044 11.273159 0.000000\n-0.033575 -6.911345 10.488510\nNd Mo O\n4 31 56\ndirect\n0.718631 0.795924 0.699105 Nd\n0.972700 0.542698 0.446225 Nd\n0.220533 0.306509 0.201239 Nd\n0.523678 0.047372 0.967082 Nd\n0.982055 0.148362 0.992800 Mo\n0.857856 0.397218 0.975212 Mo\n0.502573 0.398237 0.749318 Mo\n0.236919 0.273524 0.858682 Mo\n0.755126 0.886636 0.984793 Mo\n0.489363 0.646132 0.497647 Mo\n0.398237 0.653763 0.998020 Mo\n0.370742 0.630933 0.744339 Mo\n0.105363 0.509266 0.844501 Mo\n0.410416 0.900874 0.743926 Mo\n0.353762 0.897715 0.473531 Mo\n0.133878 0.758295 0.869780 Mo\n0.084133 0.758868 0.589900 Mo\n0.748565 0.519604 0.614007 Mo\n0.500438 0.257130 0.599497 Mo\n0.150380 0.026022 0.609547 Mo\n0.985502 0.896623 0.243749 Mo\n0.014348 0.007130 0.848448 Mo\n0.251402 0.385651 0.489538 Mo\n0.894359 0.148503 0.493640 Mo\n0.763772 0.147249 0.722104 Mo\n0.865738 0.134291 0.234633 Mo\n0.600698 0.994117 0.343072 Mo\n0.912103 0.399420 0.245269 Mo\n0.624202 0.256592 0.364885 Mo\n0.591568 0.256147 0.101594 Mo\n0.241853 0.013317 0.116677 Mo\n0.999992 0.757169 0.094652 Mo\n0.649181 0.525981 0.106359 Mo\n0.533209 0.519299 0.350277 Mo\n0.266724 0.644265 0.230203 Mo\n0.751538 0.073335 0.917656 O\n0.501931 0.221380 0.778556 O\n0.717032 0.449781 0.792588 O\n0.462116 0.328832 0.920078 O\n0.290522 0.350726 0.683426 O\n0.498401 0.607894 0.924504 O\n0.507449 0.593451 0.696291 O\n0.998750 0.188977 0.811818 O\n0.783246 0.948409 0.798795 O\n0.230182 0.463608 0.791871 O\n0.531245 0.845924 0.940872 O\n0.972524 0.333851 0.927082 O\n0.491887 0.822234 0.671814 O\n0.260124 0.579997 0.421809 O\n0.221034 0.703496 0.564323 O\n0.008115 0.581804 0.901106 O\n0.537959 0.084410 0.663174 O\n0.968990 0.560211 0.646376 O\n0.286294 0.943266 0.805071 O\n0.989789 0.724818 0.266553 O\n0.248767 0.937229 0.561603 O\n0.000161 0.809288 0.908978 O\n0.238597 0.073910 0.932502 O\n0.207713 0.954080 0.288842 O\n0.028801 0.823650 0.679059 O\n0.961973 0.794758 0.423332 O\n0.289170 0.208243 0.546443 O\n0.715519 0.678294 0.583825 O\n0.034543 0.078957 0.666814 O\n0.778769 0.866325 0.155045 O\n0.996194 0.103377 0.428811 O\n0.002708 0.090721 0.191425 O\n0.746619 0.973567 0.523068 O\n0.492167 0.673435 0.319228 O\n0.298981 0.452694 0.302652 O\n0.691002 0.977201 0.255031 O\n0.024976 0.343647 0.443775 O\n0.467063 0.830165 0.427474 O\n0.000327 0.330073 0.172160 O\n0.778117 0.212073 0.533899 O\n0.714863 0.205089 0.044854 O\n0.502928 0.078958 0.390305 O\n0.715713 0.324804 0.654286 O\n0.040312 0.584386 0.173653 O\n0.460928 0.059518 0.148156 O\n0.783743 0.444900 0.301500 O\n0.752847 0.437798 0.064139 O\n0.502099 0.320238 0.408396 O\n0.743320 0.548894 0.437184 O\n0.518411 0.330963 0.179693 O\n0.784141 0.714491 0.035685 O\n0.210787 0.193753 0.054905 O\n0.544837 0.586433 0.168008 O\n0.256819 0.482040 0.027367 O\n0.285712 0.714319 0.040221 O\n0.214310 0.826611 0.151264 O\n",
"nsites": 91,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 5.797437445411004,
"density_atomic": 0.07144206034335475,
"volume": 1273.7594571411944,
"volume_molar": 8.429405214599408,
"formula_full": "Nd4 Mo31 O56",
"formula_reduced": "Nd4Mo31O56",
"formula_anonymous": "A4B31C56",
"energy": -542.46949348,
"energy_per_atom": -5.961203225054945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -404.73549348,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7945759,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.620000Z",
"spacegroup": 1
}
]
}