HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12120",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12118",
"results": [
{
"id": "mp-1234624",
"created_at": "2022-09-04T14:46:59.739080Z",
"structure_string": "Mg1 Ti3 Fe2 Co1 P6 O24\n1.0\n8.679328 -0.039809 -0.020411\n4.341880 -7.608855 -0.009969\n4.336054 -2.561141 -7.144766\nMg Ti Fe Co P O\n1 3 2 1 6 24\ndirect\n0.627152 0.126130 0.124346 Mg\n0.072045 0.642688 0.643202 Ti\n0.452945 0.849330 0.847937 Ti\n0.905600 0.365546 0.365152 Ti\n0.024822 0.990968 0.990350 Fe\n0.497577 0.501239 0.502015 Fe\n0.268276 0.238871 0.243709 Co\n0.265708 0.246393 0.542446 P\n0.262564 0.945114 0.244989 P\n0.264902 0.544087 0.946992 P\n0.765137 0.453285 0.035381 P\n0.766366 0.034421 0.747131 P\n0.763486 0.746760 0.453580 P\n0.087127 0.111101 0.303471 O\n0.088700 0.495166 0.113525 O\n0.089085 0.306110 0.492536 O\n0.250056 0.083637 0.732780 O\n0.437604 0.192933 0.375742 O\n0.277842 0.406249 0.562783 O\n0.246789 0.932284 0.082901 O\n0.274230 0.754201 0.406500 O\n0.586898 0.605029 0.986435 O\n0.276219 0.563629 0.754885 O\n0.804050 0.259322 0.041680 O\n0.587128 0.986708 0.823057 O\n0.436442 0.993842 0.189509 O\n0.250305 0.734953 0.931190 O\n0.730571 0.444414 0.234113 O\n0.437230 0.378041 0.996706 O\n0.731598 0.233669 0.592897 O\n0.806547 0.040225 0.896769 O\n0.725770 0.592257 0.446813 O\n0.585828 0.823589 0.603648 O\n0.803394 0.895912 0.258819 O\n0.937296 0.659168 0.514458 O\n0.939125 0.513269 0.889084 O\n0.939207 0.888036 0.661040 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Ti",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Ti",
"density": 3.2097110098845643,
"density_atomic": 0.0787339093341307,
"volume": 469.9372902084606,
"volume_molar": 7.648725702725188,
"formula_full": "Mg1 Ti3 Fe2 Co1 P6 O24",
"formula_reduced": "MgTi3Fe2Co(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -299.95369787,
"energy_per_atom": -8.106856699189189,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.31569787,
"band_gap": 0.1628000000000007,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.928000Z",
"spacegroup": 1
},
{
"id": "mp-534953",
"created_at": "2022-09-04T14:46:56.921435Z",
"structure_string": "Ca8 Ti6 Al2 Si8 O38 F2\n1.0\n5.476045 0.000000 0.000000\n-1.769868 -6.887262 0.000000\n-2.180971 0.292444 -19.869875\nCa Ti Al Si O F\n8 6 2 8 38 2\ndirect\n0.419564 0.334696 0.418234 Ca\n0.160815 0.081995 0.664771 Ca\n0.910920 0.830675 0.917248 Ca\n0.661883 0.581923 0.169351 Ca\n0.580436 0.665304 0.581766 Ca\n0.338117 0.418077 0.830649 Ca\n0.089080 0.169325 0.082752 Ca\n0.839185 0.918005 0.335229 Ca\n0.748291 0.249403 0.747387 Ti\n0.749883 0.750186 0.748395 Ti\n0.500000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.251709 0.750597 0.252613 Ti\n0.250117 0.249814 0.251605 Ti\n0.000000 0.500000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.397322 0.831192 0.424656 Si\n0.144040 0.576524 0.666200 Si\n0.898602 0.329161 0.919189 Si\n0.602678 0.168808 0.575344 Si\n0.649528 0.080633 0.171476 Si\n0.350472 0.919367 0.828524 Si\n0.101398 0.670839 0.080811 Si\n0.855960 0.423476 0.333800 Si\n0.307705 0.038275 0.558110 O\n0.327689 0.638807 0.473778 O\n0.064288 0.775433 0.811234 O\n0.150056 0.499121 0.589386 O\n0.187761 0.964284 0.426618 O\n0.090988 0.392030 0.718380 O\n0.812239 0.035716 0.573382 O\n0.849944 0.500879 0.410614 O\n0.838285 0.014771 0.731114 O\n0.815118 0.527779 0.063052 O\n0.905998 0.246551 0.843024 O\n0.936763 0.709574 0.668523 O\n0.841860 0.144561 0.971296 O\n0.672311 0.361193 0.526222 O\n0.558623 0.786615 0.826986 O\n0.597345 0.247820 0.652664 O\n0.587929 0.767609 0.982764 O\n0.568744 0.281165 0.315261 O\n0.692295 0.961725 0.441890 O\n0.661749 0.480231 0.765052 O\n0.655918 0.997797 0.095255 O\n0.690108 0.461503 0.920883 O\n0.592917 0.896425 0.223544 O\n0.407083 0.103575 0.776456 O\n0.309892 0.538497 0.079117 O\n0.344082 0.002203 0.904745 O\n0.338251 0.519769 0.234948 O\n0.431256 0.718835 0.684739 O\n0.412071 0.232391 0.017236 O\n0.402655 0.752180 0.347336 O\n0.441377 0.213385 0.173014 O\n0.158140 0.855439 0.028704 O\n0.063237 0.290426 0.331477 O\n0.094002 0.753449 0.156976 O\n0.184882 0.472221 0.936948 O\n0.161715 0.985229 0.268886 O\n0.909012 0.607970 0.281620 O\n0.935712 0.224567 0.188766 O\n0.081164 0.266491 0.482091 F\n0.918836 0.733509 0.517909 F\n",
"nsites": 64,
"nelements": 6,
"elements": [
"Ca",
"Ti",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-Ca-F-O-Si-Ti",
"density": 3.395672806478206,
"density_atomic": 0.08540262628650153,
"volume": 749.3914740431775,
"volume_molar": 7.051470220362345,
"formula_full": "Ca8 Ti6 Al2 Si8 O38 F2",
"formula_reduced": "Ca4Ti3AlSi4O19F",
"formula_anonymous": "ABC3D4E4F19",
"energy": -529.66221071,
"energy_per_atom": -8.27597204234375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.63221071,
"band_gap": 2.9758,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.171000Z",
"spacegroup": 2
},
{
"id": "mp-1173822",
"created_at": "2022-09-04T14:46:55.605405Z",
"structure_string": "Na6 Mg8 Cr2 Si16 O44 F4\n1.0\n10.532215 0.957250 1.758937\n0.704736 8.582749 4.783235\n-0.570596 -0.020854 10.249143\nNa Mg Cr Si O F\n6 8 2 16 44 4\ndirect\n0.000067 0.499811 0.999487 Na\n0.252243 0.276138 0.450808 Na\n0.247757 0.723862 0.549192 Na\n0.499933 0.500189 0.000513 Na\n0.747846 0.273406 0.450547 Na\n0.752154 0.726594 0.549453 Na\n0.999971 0.999406 0.001124 Mg\n0.251987 0.089252 0.820740 Mg\n0.248013 0.910748 0.179260 Mg\n0.500029 0.000594 0.998876 Mg\n0.499934 0.180723 0.638995 Mg\n0.747826 0.090474 0.820638 Mg\n0.752174 0.909526 0.179362 Mg\n0.000066 0.819277 0.361005 Mg\n0.999949 0.178387 0.643639 Cr\n0.500051 0.821613 0.356361 Cr\n0.101562 0.117938 0.341774 Si\n0.102174 0.459525 0.657176 Si\n0.143831 0.634004 0.169345 Si\n0.143541 0.802682 0.828125 Si\n0.356459 0.197318 0.171875 Si\n0.356169 0.365996 0.830655 Si\n0.397826 0.540475 0.342824 Si\n0.398438 0.882062 0.658226 Si\n0.602409 0.115878 0.343777 Si\n0.601210 0.459964 0.658620 Si\n0.643866 0.631020 0.171061 Si\n0.643757 0.804127 0.829817 Si\n0.856243 0.195873 0.170183 Si\n0.856134 0.368980 0.828939 Si\n0.898790 0.540036 0.341380 Si\n0.897591 0.884122 0.656223 Si\n0.035719 0.524217 0.249105 O\n0.098016 0.116461 0.500215 O\n0.034613 0.775113 0.748498 O\n0.101215 0.608631 0.499010 O\n0.131991 0.283754 0.665952 O\n0.106823 0.804032 0.166561 O\n0.148512 0.655917 0.998630 O\n0.214995 0.221936 0.244097 O\n0.136748 0.952468 0.335516 O\n0.104119 0.974720 0.825834 O\n0.213940 0.460435 0.759578 O\n0.286060 0.539565 0.240422 O\n0.351488 0.344083 0.001370 O\n0.395881 0.025280 0.174166 O\n0.363252 0.047532 0.664484 O\n0.285005 0.778064 0.755903 O\n0.393177 0.195968 0.833439 O\n0.368009 0.716246 0.334048 O\n0.398785 0.391369 0.500990 O\n0.465387 0.224887 0.251502 O\n0.401984 0.883539 0.499785 O\n0.464281 0.475783 0.750895 O\n0.534584 0.524322 0.250037 O\n0.601797 0.107177 0.501870 O\n0.535542 0.774115 0.750038 O\n0.597422 0.616551 0.500245 O\n0.636648 0.288387 0.664631 O\n0.604466 0.800421 0.173909 O\n0.649035 0.655079 0.000378 O\n0.714057 0.219121 0.241359 O\n0.632078 0.949003 0.334663 O\n0.606704 0.971073 0.833280 O\n0.714984 0.466311 0.756003 O\n0.785016 0.533689 0.243997 O\n0.850965 0.344921 0.999622 O\n0.893296 0.028927 0.166720 O\n0.867922 0.050997 0.665337 O\n0.785943 0.780879 0.758641 O\n0.895534 0.199579 0.826091 O\n0.863352 0.711613 0.335369 O\n0.902578 0.383449 0.499755 O\n0.964458 0.225885 0.249962 O\n0.898203 0.892823 0.498130 O\n0.965416 0.475678 0.749963 O\n0.147153 0.102557 0.999191 F\n0.352847 0.897443 0.000809 F\n0.647130 0.101519 0.001493 F\n0.852870 0.898481 0.998507 F\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"Mg",
"Cr",
"Si",
"O",
"F"
],
"chemical_system": "Cr-F-Mg-Na-O-Si",
"density": 2.985116545100285,
"density_atomic": 0.08633836568252319,
"volume": 926.5869161129348,
"volume_molar": 6.975046044008007,
"formula_full": "Na6 Mg8 Cr2 Si16 O44 F4",
"formula_reduced": "Na3Mg4CrSi8(O11F)2",
"formula_anonymous": "AB2C3D4E8F22",
"energy": -603.5534270999999,
"energy_per_atom": -7.5444178387499985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -567.4794271,
"band_gap": 3.4495,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0120976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.926000Z",
"spacegroup": 15
},
{
"id": "mp-1235003",
"created_at": "2022-09-04T14:46:59.607535Z",
"structure_string": "Ba6 Mg1 Sc2 C2 O6 F14\n1.0\n6.406670 0.210215 -0.245564\n0.365036 9.021549 -1.300173\n-0.365036 0.106387 9.114137\nBa Mg Sc C O F\n6 1 2 2 6 14\ndirect\n0.250249 0.837491 0.604054 Ba\n0.749751 0.604054 0.837491 Ba\n0.250249 0.395946 0.162509 Ba\n0.880280 0.147096 0.852904 Ba\n0.119720 0.852904 0.147096 Ba\n0.749751 0.162509 0.395946 Ba\n0.500000 -0.000000 -0.000000 Mg\n0.312512 0.285679 0.714321 Sc\n0.687488 0.714321 0.285679 Sc\n0.267578 0.480081 0.519919 C\n0.732422 0.519919 0.480081 C\n0.217852 0.573235 0.426765 O\n0.706264 0.662823 0.522532 O\n0.293736 0.522532 0.662823 O\n0.293736 0.337177 0.477468 O\n0.782148 0.426765 0.573235 O\n0.706264 0.477468 0.337177 O\n0.500000 0.163234 0.163234 F\n0.306607 0.125463 0.874537 F\n0.693393 0.874537 0.125463 F\n0.500000 0.836766 0.836766 F\n0.555653 0.127661 0.639814 F\n0.444347 0.639814 0.127661 F\n0.087086 0.396629 0.875752 F\n0.555653 0.360186 0.872339 F\n0.087086 0.124248 0.603371 F\n0.912914 0.875752 0.396629 F\n1.000000 0.847525 0.847525 F\n0.000000 0.152475 0.152475 F\n0.912914 0.603371 0.124248 F\n0.444347 0.872339 0.360186 F\n",
"nsites": 31,
"nelements": 6,
"elements": [
"Ba",
"Mg",
"Sc",
"C",
"O",
"F"
],
"chemical_system": "Ba-C-F-Mg-O-Sc",
"density": 4.1783398429852046,
"density_atomic": 0.058907584118910956,
"volume": 526.2480283934806,
"volume_molar": 10.223031295671023,
"formula_full": "Ba6 Mg1 Sc2 C2 O6 F14",
"formula_reduced": "Ba6MgSc2C2(O3F7)2",
"formula_anonymous": "AB2C2D6E6F14",
"energy": -207.73223163,
"energy_per_atom": -6.70103973,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.14223163,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9999908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:46.077000Z",
"spacegroup": 12
},
{
"id": "mp-1173231",
"created_at": "2022-09-04T14:46:55.869071Z",
"structure_string": "Sr4 Ca1 Y1 Co2 Cu4 O14\n1.0\n5.237820 -0.069555 -1.463171\n-0.252886 5.292792 -1.297886\n0.588079 0.216489 12.232053\nSr Ca Y Co Cu O\n4 1 1 2 4 14\ndirect\n0.157186 0.160545 0.301847 Sr\n0.361228 0.362686 0.700263 Sr\n0.638772 0.637314 0.299737 Sr\n0.842814 0.839455 0.698153 Sr\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.000000 Y\n0.186074 0.809588 0.500110 Co\n0.813926 0.190412 0.499890 Co\n0.071844 0.574006 0.148148 Cu\n0.426899 0.927093 0.851373 Cu\n0.573101 0.072907 0.148627 Cu\n0.928156 0.425994 0.851852 Cu\n0.179699 0.178913 0.866047 O\n0.180488 0.691172 0.869709 O\n0.175160 0.169789 0.501643 O\n0.191151 0.655598 0.352544 O\n0.336150 0.800307 0.647594 O\n0.306855 0.308020 0.124452 O\n0.308052 0.820663 0.131107 O\n0.691948 0.179337 0.868893 O\n0.693145 0.691980 0.875548 O\n0.663850 0.199693 0.352406 O\n0.808849 0.344402 0.647456 O\n0.824840 0.830211 0.498357 O\n0.819512 0.308828 0.130291 O\n0.820301 0.821087 0.133953 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Sr",
"Ca",
"Y",
"Co",
"Cu",
"O"
],
"chemical_system": "Ca-Co-Cu-O-Sr-Y",
"density": 5.175836712671121,
"density_atomic": 0.0753515246720158,
"volume": 345.0494215368669,
"volume_molar": 7.992062252506107,
"formula_full": "Sr4 Ca1 Y1 Co2 Cu4 O14",
"formula_reduced": "Sr4CaYCo2(Cu2O7)2",
"formula_anonymous": "ABC2D4E4F14",
"energy": -172.15418059,
"energy_per_atom": -6.621314638076924,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.26018059,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.5039356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.893000Z",
"spacegroup": 12
},
{
"id": "mp-1235230",
"created_at": "2022-09-04T14:46:57.032747Z",
"structure_string": "Ba6 Li1 Nb2 Ir1 Cl2 O12\n1.0\n5.956810 0.000000 -0.000158\n-2.978406 5.158716 -0.000074\n-0.000229 -0.000372 15.558153\nBa Li Nb Ir Cl O\n6 1 2 1 2 12\ndirect\n0.333370 0.666704 0.363288 Ba\n0.333330 0.666659 0.789015 Ba\n0.666636 0.333304 0.635565 Ba\n0.666690 0.333353 0.891122 Ba\n0.333334 0.666667 0.066473 Ba\n0.666680 0.333351 0.232757 Ba\n0.666653 0.333319 0.063181 Li\n0.000006 0.000001 0.817943 Nb\n0.999996 0.999999 0.183494 Nb\n0.000005 0.000002 0.000904 Ir\n0.666673 0.333335 0.428816 Cl\n0.333331 0.666667 0.580781 Cl\n0.152549 0.305092 0.913078 O\n0.328362 0.164177 0.757864 O\n0.161173 0.322365 0.245272 O\n0.835809 0.671623 0.757860 O\n0.835817 0.164183 0.757863 O\n0.841932 0.683864 0.088332 O\n0.161170 0.838809 0.245269 O\n0.316126 0.158063 0.088347 O\n0.841931 0.158063 0.088340 O\n0.694916 0.847459 0.913070 O\n0.677626 0.838815 0.245259 O\n0.152552 0.847457 0.913071 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Li",
"Nb",
"Ir",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Ir-Li-Nb-O",
"density": 5.112034822412495,
"density_atomic": 0.05019932027748353,
"volume": 478.09412293506676,
"volume_molar": 11.996458770182151,
"formula_full": "Ba6 Li1 Nb2 Ir1 Cl2 O12",
"formula_reduced": "Ba6LiNb2Ir(ClO6)2",
"formula_anonymous": "ABC2D2E6F12",
"energy": -173.39897498000002,
"energy_per_atom": -7.224957290833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.92697498,
"band_gap": 1.5715,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.189000Z",
"spacegroup": 156
},
{
"id": "mp-1199057",
"created_at": "2022-09-04T14:46:56.592487Z",
"structure_string": "Ba8 Na2 B20 Cl2 O36 F4\n1.0\n11.577496 0.000000 0.000000\n0.000000 6.823594 0.000000\n0.000000 6.432648 11.578445\nBa Na B Cl O F\n8 2 20 2 36 4\ndirect\n0.295755 0.644331 0.031702 Ba\n0.204245 0.644331 0.531702 Ba\n0.704245 0.355669 0.968298 Ba\n0.795755 0.355669 0.468298 Ba\n0.030310 0.697714 0.803822 Ba\n0.469690 0.697714 0.303822 Ba\n0.969690 0.302286 0.196178 Ba\n0.530310 0.302286 0.696178 Ba\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.218197 0.163715 0.802498 B\n0.281803 0.163715 0.302498 B\n0.781803 0.836285 0.197502 B\n0.718197 0.836285 0.697502 B\n0.772813 0.781618 0.024114 B\n0.727187 0.781618 0.524114 B\n0.227187 0.218382 0.975886 B\n0.272813 0.218382 0.475886 B\n0.298666 0.948281 0.697305 B\n0.201334 0.948281 0.197305 B\n0.701334 0.051719 0.302695 B\n0.798666 0.051719 0.802695 B\n0.990716 0.256455 0.742823 B\n0.509284 0.256455 0.242823 B\n0.009284 0.743545 0.257177 B\n0.490716 0.743545 0.757177 B\n0.191790 0.519543 0.289549 B\n0.308210 0.519543 0.789549 B\n0.808210 0.480457 0.710451 B\n0.691790 0.480457 0.210451 B\n0.500000 0.000000 0.000000 Cl\n0.000000 0.000000 0.500000 Cl\n0.241161 0.737788 0.201765 O\n0.258839 0.737788 0.701765 O\n0.758839 0.262212 0.798235 O\n0.741161 0.262212 0.298235 O\n0.803292 0.652877 0.746364 O\n0.696708 0.652877 0.246364 O\n0.196708 0.347123 0.253636 O\n0.303292 0.347123 0.753636 O\n0.799874 0.920036 0.069033 O\n0.700126 0.920036 0.569033 O\n0.200126 0.079964 0.930967 O\n0.299874 0.079964 0.430967 O\n0.243831 0.446022 0.900327 O\n0.256169 0.446022 0.400327 O\n0.756169 0.553978 0.099673 O\n0.743831 0.553978 0.599673 O\n0.931743 0.056362 0.800322 O\n0.568257 0.056362 0.300322 O\n0.068257 0.943638 0.199678 O\n0.431743 0.943638 0.699678 O\n0.250709 0.963463 0.795874 O\n0.249291 0.963463 0.295874 O\n0.749291 0.036537 0.204126 O\n0.750709 0.036537 0.704126 O\n0.391847 0.272452 0.238681 O\n0.108153 0.272452 0.738681 O\n0.608153 0.727548 0.761319 O\n0.891847 0.727548 0.261319 O\n0.932018 0.456801 0.687879 O\n0.567982 0.456801 0.187879 O\n0.067982 0.543199 0.312121 O\n0.432018 0.543199 0.812121 O\n0.230805 0.154353 0.090450 O\n0.269195 0.154353 0.590450 O\n0.769195 0.845647 0.909550 O\n0.730805 0.845647 0.409550 O\n0.939868 0.338155 0.978237 F\n0.560132 0.338155 0.478237 F\n0.060132 0.661845 0.021763 F\n0.439868 0.661845 0.521763 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ba",
"Na",
"B",
"Cl",
"O",
"F"
],
"chemical_system": "B-Ba-Cl-F-Na-O",
"density": 3.782726046600221,
"density_atomic": 0.07871444563211896,
"volume": 914.6986861407918,
"volume_molar": 7.650617001287373,
"formula_full": "Ba8 Na2 B20 Cl2 O36 F4",
"formula_reduced": "Ba4NaB10Cl(O9F)2",
"formula_anonymous": "ABC2D4E10F18",
"energy": -563.59177124,
"energy_per_atom": -7.8276634894444435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -535.78377124,
"band_gap": 5.2856,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.597000Z",
"spacegroup": 14
},
{
"id": "mp-1233018",
"created_at": "2022-09-04T14:46:23.199349Z",
"structure_string": "Mg1 Mn1 V1 P2 H2 O10\n1.0\n5.443482 -0.139104 0.088769\n-2.124632 7.125847 -0.140559\n-0.604496 -2.066646 4.767889\nMg Mn V P H O\n1 1 1 2 2 10\ndirect\n0.506143 0.002618 0.995008 Mg\n0.005774 0.002060 0.994887 Mn\n0.005927 0.502208 0.995062 V\n0.361456 0.256280 0.632556 P\n0.650261 0.748084 0.356834 P\n0.967674 0.309740 0.322290 H\n0.044227 0.694230 0.668262 H\n0.118756 0.760294 0.875901 O\n0.156867 0.364723 0.667460 O\n0.359846 0.598263 0.251061 O\n0.320483 0.130924 0.306383 O\n0.302806 0.102889 0.773677 O\n0.708781 0.901359 0.215372 O\n0.691073 0.873693 0.683023 O\n0.651938 0.405867 0.738256 O\n0.854748 0.639623 0.321990 O\n0.893240 0.244181 0.114479 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Mg",
"Mn",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Mg-Mn-O-P-V",
"density": 3.218515440838183,
"density_atomic": 0.09304178802726502,
"volume": 182.7135995604288,
"volume_molar": 6.472511854818685,
"formula_full": "Mg1 Mn1 V1 P2 H2 O10",
"formula_reduced": "MgMnVP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -128.60832143,
"energy_per_atom": -7.565195378235294,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.37032143,
"band_gap": 0.8887999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0037668,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.462000Z",
"spacegroup": 2
},
{
"id": "mp-1202391",
"created_at": "2022-09-04T14:46:18.658460Z",
"structure_string": "K2 P2 H12 C4 N8 O8\n1.0\n5.207738 0.000000 5.754704\n5.207738 0.000000 -5.754704\n-5.207738 6.434079 0.000000\nK P H C N O\n2 2 12 4 8 8\ndirect\n0.678770 0.321230 0.000000 K\n0.428770 0.571230 0.500000 K\n0.108975 0.891025 0.500000 P\n0.358975 0.641025 0.000000 P\n0.823367 0.917941 0.970706 H\n0.082059 0.176633 0.029294 H\n0.802765 0.397339 0.470706 H\n0.602661 0.197235 0.529294 H\n0.872184 0.786063 0.104661 H\n0.213937 0.127816 0.895339 H\n0.068598 0.482477 0.604661 H\n0.517523 0.931402 0.395339 H\n0.221355 0.229918 0.588805 H\n0.770082 0.778645 0.411195 H\n0.108887 0.617450 0.088805 H\n0.382550 0.891113 0.911195 H\n0.024039 0.091381 0.279625 C\n0.908619 0.975961 0.720375 C\n0.938245 0.505586 0.779625 C\n0.494414 0.061755 0.220375 C\n0.127599 0.088554 0.460496 N\n0.911446 0.872401 0.539504 N\n0.121942 0.582897 0.960496 N\n0.417103 0.878058 0.039504 N\n0.879177 0.919359 0.107859 N\n0.080641 0.120823 0.892141 N\n0.938500 0.478681 0.607859 N\n0.521319 0.061500 0.392141 N\n0.062896 0.252267 0.277045 O\n0.747733 0.937104 0.722955 O\n0.774778 0.464149 0.777045 O\n0.535851 0.225222 0.222955 O\n0.303089 0.955441 0.698030 O\n0.044559 0.696911 0.301970 O\n0.492589 0.644941 0.198030 O\n0.355059 0.507411 0.801970 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"K",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-K-N-O-P",
"density": 1.8960066721976832,
"density_atomic": 0.09334993053759624,
"volume": 385.64570742236566,
"volume_molar": 6.451146482186841,
"formula_full": "K2 P2 H12 C4 N8 O8",
"formula_reduced": "KPH6C2(NO)4",
"formula_anonymous": "ABC2D4E4F6",
"energy": -237.87957082000003,
"energy_per_atom": -6.6077658561111114,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.49557082,
"band_gap": 5.2859,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003464,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.413000Z",
"spacegroup": 43
},
{
"id": "mp-560249",
"created_at": "2022-09-04T14:46:22.487384Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.925383 0.000000 0.000000\n-0.732844 6.690161 0.000000\n-1.796039 -1.921005 8.644551\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.940418 0.296716 0.679747 Si\n0.059582 0.703284 0.320253 Si\n0.489495 0.898872 0.746085 H\n0.843561 0.488483 0.719886 H\n0.754113 0.848897 0.859680 H\n0.827202 0.155858 0.529780 H\n0.512071 0.220989 0.933367 H\n0.245887 0.151103 0.140320 H\n0.217884 0.817125 0.951008 H\n0.487929 0.779011 0.066633 H\n0.236422 0.589483 0.027038 H\n0.782116 0.182875 0.048992 H\n0.270184 0.143592 0.340955 H\n0.156439 0.511517 0.280114 H\n0.729816 0.856408 0.659045 H\n0.510505 0.101128 0.253915 H\n0.763578 0.410517 0.972962 H\n0.172798 0.844142 0.470220 H\n0.319513 0.076840 0.233782 C\n0.680487 0.923160 0.766218 C\n0.702629 0.245609 0.950284 C\n0.297371 0.754391 0.049716 C\n0.240034 0.856122 0.192346 N\n0.759966 0.143878 0.807654 N\n0.270580 0.407106 0.643177 Cl\n0.729420 0.592894 0.356823 Cl\n0.020195 0.180589 0.828534 O\n0.979805 0.819411 0.171466 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Si",
"density": 1.2175179037928017,
"density_atomic": 0.08170762632693233,
"volume": 342.68527013580234,
"volume_molar": 7.370353332630092,
"formula_full": "Si2 H16 C4 N2 Cl2 O2",
"formula_reduced": "SiH8C2NClO",
"formula_anonymous": "ABCDE2F8",
"energy": -144.08004702000002,
"energy_per_atom": -5.145715965000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.75604702,
"band_gap": 5.0286,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003309,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.130000Z",
"spacegroup": 2
},
{
"id": "mp-746324",
"created_at": "2022-09-04T14:46:16.924738Z",
"structure_string": "V4 As6 H34 C8 N16 O34\n1.0\n8.679456 0.000000 0.000000\n3.857409 10.552024 0.000000\n1.613739 1.017428 12.487051\nV As H C N O\n4 6 34 8 16 34\ndirect\n0.269701 0.812257 0.622059 V\n0.730299 0.187743 0.377941 V\n0.222670 0.113071 0.592368 V\n0.777330 0.886929 0.407632 V\n0.042277 0.654260 0.543215 As\n0.957723 0.345740 0.456785 As\n0.827420 0.030351 0.601885 As\n0.172580 0.969649 0.398115 As\n0.127351 0.985235 0.827431 As\n0.872649 0.014765 0.172569 As\n0.195825 0.472715 0.467542 H\n0.804175 0.527285 0.532458 H\n0.804053 0.036198 0.785955 H\n0.195947 0.963802 0.214045 H\n0.173019 0.972069 0.006480 H\n0.826981 0.027931 0.993520 H\n0.278910 0.565671 0.732367 H\n0.721090 0.434329 0.267633 H\n0.986073 0.620175 0.950573 H\n0.013927 0.379825 0.049427 H\n0.083673 0.685055 0.836089 H\n0.916327 0.314945 0.163911 H\n0.513477 0.183631 0.768897 H\n0.486523 0.816369 0.231103 H\n0.337209 0.259688 0.859484 H\n0.662791 0.740312 0.140516 H\n0.595937 0.312668 0.628225 H\n0.404063 0.687332 0.371775 H\n0.494368 0.476963 0.621794 H\n0.505632 0.523037 0.378206 H\n0.443520 0.777999 0.929074 H\n0.556480 0.222001 0.070926 H\n0.509494 0.611098 0.955326 H\n0.490506 0.388902 0.044674 H\n0.576959 0.868652 0.783387 H\n0.423041 0.131348 0.216613 H\n0.727743 0.771131 0.699159 H\n0.272257 0.228869 0.300841 H\n0.813224 0.566937 0.727096 H\n0.186776 0.433063 0.272904 H\n0.860470 0.255476 0.828722 H\n0.139530 0.744524 0.171278 H\n0.920952 0.356499 0.729592 H\n0.079048 0.643501 0.270408 H\n0.407966 0.375463 0.745481 C\n0.592034 0.624537 0.254519 C\n0.171675 0.490601 0.868800 C\n0.828325 0.509399 0.131200 C\n0.633769 0.678407 0.827678 C\n0.366231 0.321593 0.172322 C\n0.737319 0.443907 0.846028 C\n0.262681 0.556093 0.153972 C\n0.285830 0.482889 0.778253 N\n0.714170 0.517111 0.221747 N\n0.071029 0.609044 0.884766 N\n0.928971 0.390956 0.115234 N\n0.423488 0.262550 0.796931 N\n0.576512 0.737450 0.203069 N\n0.510755 0.389827 0.661644 N\n0.489245 0.610173 0.338356 N\n0.523253 0.690342 0.911956 N\n0.476747 0.309658 0.088044 N\n0.654933 0.780206 0.769891 N\n0.345067 0.219794 0.230109 N\n0.735281 0.562982 0.796925 N\n0.264719 0.437018 0.203075 N\n0.850206 0.345552 0.798333 N\n0.149794 0.654448 0.201667 N\n0.225180 0.088901 0.441426 O\n0.774820 0.911099 0.558574 O\n0.356490 0.184543 0.580170 O\n0.643510 0.815457 0.419830 O\n0.262726 0.824503 0.467202 O\n0.737274 0.175497 0.532798 O\n0.019308 0.255027 0.575026 O\n0.980692 0.744973 0.424974 O\n0.348524 0.941463 0.609728 O\n0.651476 0.058537 0.390272 O\n0.227773 0.535320 0.504512 O\n0.772227 0.464680 0.495488 O\n0.429355 0.683653 0.634730 O\n0.570645 0.316347 0.365270 O\n0.031185 0.997185 0.612855 O\n0.968815 0.002815 0.387145 O\n0.176648 0.105023 0.746790 O\n0.823352 0.894977 0.253210 O\n0.097037 0.730418 0.635549 O\n0.902963 0.269582 0.364451 O\n0.897194 0.592818 0.602958 O\n0.102806 0.407182 0.397042 O\n0.202747 0.838660 0.774956 O\n0.797253 0.161340 0.225044 O\n0.721200 0.048106 0.730689 O\n0.278800 0.951894 0.269311 O\n0.246068 0.963239 0.936411 O\n0.753932 0.036761 0.063589 O\n0.923748 0.031429 0.871256 O\n0.076252 0.968571 0.128744 O\n0.166765 0.393388 0.927029 O\n0.833235 0.606612 0.072971 O\n0.643188 0.431892 0.926630 O\n0.356812 0.568108 0.073370 O\n",
"nsites": 102,
"nelements": 6,
"elements": [
"V",
"As",
"H",
"C",
"N",
"O"
],
"chemical_system": "As-C-H-N-O-V",
"density": 2.2530940472912553,
"density_atomic": 0.0891891469424058,
"volume": 1143.6369053497826,
"volume_molar": 6.752100414065871,
"formula_full": "V4 As6 H34 C8 N16 O34",
"formula_reduced": "V2As3H17C4N8O17",
"formula_anonymous": "A2B3C4D8E17F17",
"energy": -671.54675327,
"energy_per_atom": -6.58379169872549,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -635.61275327,
"band_gap": 2.2969,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.38e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.394000Z",
"spacegroup": 2
},
{
"id": "mp-1195423",
"created_at": "2022-09-04T14:46:18.244366Z",
"structure_string": "Ba8 Na2 Ga4 B16 Br6 O36\n1.0\n12.390143 0.000000 0.000000\n0.000000 12.390143 0.000000\n0.000000 0.000000 6.989228\nBa Na Ga B Br O\n8 2 4 16 6 36\ndirect\n0.983271 0.273917 0.012377 Ba\n0.016729 0.726083 0.012377 Ba\n0.516729 0.773917 0.512377 Ba\n0.483271 0.226083 0.512377 Ba\n0.726083 0.016729 0.012377 Ba\n0.273917 0.983271 0.012377 Ba\n0.773917 0.516729 0.512377 Ba\n0.226083 0.483271 0.512377 Ba\n0.000000 0.000000 0.359569 Na\n0.500000 0.500000 0.859569 Na\n0.798174 0.201826 0.517604 Ga\n0.201826 0.798174 0.517604 Ga\n0.701826 0.701826 0.017604 Ga\n0.298174 0.298174 0.017604 Ga\n0.036778 0.232656 0.552912 B\n0.963222 0.767344 0.552912 B\n0.463222 0.732656 0.052912 B\n0.536778 0.267344 0.052912 B\n0.767344 0.963222 0.552912 B\n0.232656 0.036778 0.552912 B\n0.732656 0.463222 0.052912 B\n0.267344 0.536778 0.052912 B\n0.733014 0.266986 0.142929 B\n0.266986 0.733014 0.142929 B\n0.766986 0.766986 0.642929 B\n0.233014 0.233014 0.642929 B\n0.683817 0.316183 0.818138 B\n0.316183 0.683817 0.818138 B\n0.816183 0.816183 0.318138 B\n0.183817 0.183817 0.318138 B\n0.000000 0.000000 0.933848 Br\n0.500000 0.500000 0.433848 Br\n0.000000 0.500000 0.782625 Br\n0.500000 0.000000 0.282625 Br\n0.500000 0.000000 0.782625 Br\n0.000000 0.500000 0.282625 Br\n0.752502 0.247498 0.937092 O\n0.247498 0.752502 0.937092 O\n0.747498 0.747498 0.437092 O\n0.252502 0.252502 0.437092 O\n0.116600 0.256390 0.685643 O\n0.883400 0.743610 0.685643 O\n0.383400 0.756390 0.185643 O\n0.616600 0.243610 0.185643 O\n0.743610 0.883400 0.685643 O\n0.256390 0.116600 0.685643 O\n0.756390 0.383400 0.185643 O\n0.243610 0.616600 0.185643 O\n0.064028 0.200947 0.368144 O\n0.935972 0.799053 0.368144 O\n0.435972 0.700947 0.868144 O\n0.564028 0.299053 0.868144 O\n0.799053 0.935972 0.368144 O\n0.200947 0.064028 0.368144 O\n0.700947 0.435972 0.868144 O\n0.299053 0.564028 0.868144 O\n0.699217 0.300783 0.614980 O\n0.300783 0.699217 0.614980 O\n0.800783 0.800783 0.114980 O\n0.199217 0.199217 0.114980 O\n0.803458 0.196542 0.252145 O\n0.196542 0.803458 0.252145 O\n0.696542 0.696542 0.752145 O\n0.303458 0.303458 0.752145 O\n0.932794 0.237667 0.616814 O\n0.067206 0.762333 0.616814 O\n0.567206 0.737667 0.116814 O\n0.432794 0.262333 0.116814 O\n0.762333 0.067206 0.616814 O\n0.237667 0.932794 0.616814 O\n0.737667 0.567206 0.116814 O\n0.262333 0.432794 0.116814 O\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Ba",
"Na",
"Ga",
"B",
"Br",
"O"
],
"chemical_system": "B-Ba-Br-Ga-Na-O",
"density": 4.1041083417783595,
"density_atomic": 0.06710434641472818,
"volume": 1072.95583441071,
"volume_molar": 8.974293144561871,
"formula_full": "Ba8 Na2 Ga4 B16 Br6 O36",
"formula_reduced": "Ba4NaGa2B8(BrO6)3",
"formula_anonymous": "AB2C3D4E8F18",
"energy": -531.64408803,
"energy_per_atom": -7.383945667083334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.70808803,
"band_gap": 3.4734,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0010554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:26.493000Z",
"spacegroup": 102
}
]
}