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_molar&page=10223",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10221",
"results": [
{
"id": "mp-706995",
"created_at": "2022-09-04T14:41:57.760096Z",
"structure_string": "Zn4 Co4 H72 N24 Cl20\n1.0\n7.827691 0.000000 0.000000\n0.000000 8.277242 0.000000\n0.000000 0.000000 21.699269\nZn Co H N Cl\n4 4 72 24 20\ndirect\n0.250000 0.866070 0.091526 Zn\n0.250000 0.633930 0.591526 Zn\n0.750000 0.133930 0.908474 Zn\n0.750000 0.366070 0.408474 Zn\n0.250000 0.884644 0.359274 Co\n0.250000 0.615356 0.859274 Co\n0.750000 0.115356 0.640726 Co\n0.750000 0.384644 0.140726 Co\n0.250000 0.739259 0.255884 H\n0.250000 0.760741 0.755884 H\n0.750000 0.260741 0.744116 H\n0.750000 0.239259 0.244116 H\n0.144876 0.627788 0.306995 H\n0.355124 0.872212 0.806995 H\n0.644876 0.372212 0.693005 H\n0.855124 0.127788 0.193005 H\n0.855124 0.372212 0.693005 H\n0.644876 0.127788 0.193005 H\n0.355124 0.627788 0.306995 H\n0.144876 0.872212 0.806995 H\n0.955066 0.772533 0.386190 H\n0.544934 0.727467 0.886190 H\n0.455066 0.227467 0.613810 H\n0.044934 0.272533 0.113810 H\n0.044934 0.227467 0.613810 H\n0.455066 0.272533 0.113810 H\n0.544934 0.772533 0.386190 H\n0.955066 0.727467 0.886190 H\n0.050509 0.832670 0.450502 H\n0.449491 0.667330 0.950502 H\n0.550509 0.167330 0.549498 H\n0.949491 0.332670 0.049498 H\n0.949491 0.167330 0.549498 H\n0.550509 0.332670 0.049498 H\n0.449491 0.832670 0.450502 H\n0.050509 0.667330 0.950502 H\n0.101131 0.658938 0.419518 H\n0.398869 0.841062 0.919518 H\n0.601131 0.341062 0.580482 H\n0.898869 0.158938 0.080482 H\n0.898869 0.341062 0.580482 H\n0.601131 0.158938 0.080482 H\n0.398869 0.658938 0.419518 H\n0.101131 0.841062 0.919518 H\n0.118792 0.029534 0.267620 H\n0.381208 0.470466 0.767620 H\n0.618792 0.970466 0.732380 H\n0.881208 0.529534 0.232380 H\n0.881208 0.970466 0.732380 H\n0.618792 0.529534 0.232380 H\n0.381208 0.029534 0.267620 H\n0.118792 0.470466 0.767620 H\n0.022624 0.088780 0.330908 H\n0.477376 0.411220 0.830908 H\n0.522624 0.911220 0.669092 H\n0.977376 0.588780 0.169092 H\n0.977376 0.911220 0.669092 H\n0.522624 0.588780 0.169092 H\n0.477376 0.088780 0.330908 H\n0.022624 0.411220 0.830908 H\n0.971221 0.910724 0.300304 H\n0.528779 0.589276 0.800304 H\n0.471221 0.089276 0.699696 H\n0.028779 0.410724 0.199696 H\n0.028779 0.089276 0.699696 H\n0.471221 0.410724 0.199696 H\n0.528779 0.910724 0.300304 H\n0.971221 0.589276 0.800304 H\n0.354215 0.145389 0.408884 H\n0.145785 0.354611 0.908884 H\n0.854215 0.854611 0.591116 H\n0.645785 0.645389 0.091116 H\n0.645785 0.854611 0.591116 H\n0.854215 0.645389 0.091116 H\n0.145785 0.145389 0.408884 H\n0.354215 0.354611 0.908884 H\n0.250000 0.037250 0.461325 H\n0.250000 0.462750 0.961325 H\n0.750000 0.962750 0.538675 H\n0.750000 0.537250 0.038675 H\n0.250000 0.700480 0.300996 N\n0.250000 0.799520 0.800996 N\n0.750000 0.299520 0.699004 N\n0.750000 0.200480 0.199004 N\n0.070860 0.776564 0.408919 N\n0.429140 0.723436 0.908919 N\n0.570860 0.223436 0.591081 N\n0.929140 0.276564 0.091081 N\n0.929140 0.223436 0.591081 N\n0.570860 0.276564 0.091081 N\n0.429140 0.776564 0.408919 N\n0.070860 0.723436 0.908919 N\n0.072253 0.988079 0.309144 N\n0.427747 0.511921 0.809144 N\n0.572253 0.011921 0.690856 N\n0.927747 0.488079 0.190856 N\n0.927747 0.011921 0.690856 N\n0.572253 0.488079 0.190856 N\n0.427747 0.988079 0.309144 N\n0.072253 0.511921 0.809144 N\n0.250000 0.071668 0.415571 N\n0.250000 0.428332 0.915571 N\n0.750000 0.928332 0.584429 N\n0.750000 0.571668 0.084429 N\n0.250000 0.590453 0.057464 Cl\n0.250000 0.909547 0.557464 Cl\n0.750000 0.409547 0.942536 Cl\n0.750000 0.090453 0.442536 Cl\n0.007267 0.873269 0.152333 Cl\n0.492733 0.626731 0.652333 Cl\n0.507267 0.126731 0.847667 Cl\n0.992733 0.373269 0.347667 Cl\n0.992733 0.126731 0.847667 Cl\n0.507267 0.373269 0.347667 Cl\n0.492733 0.873269 0.152333 Cl\n0.007267 0.626731 0.652333 Cl\n0.250000 0.035843 0.010157 Cl\n0.250000 0.464157 0.510157 Cl\n0.750000 0.964157 0.989843 Cl\n0.750000 0.535843 0.489843 Cl\n0.250000 0.238381 0.198734 Cl\n0.250000 0.261619 0.698734 Cl\n0.750000 0.761619 0.801266 Cl\n0.750000 0.738381 0.301266 Cl\n",
"nsites": 124,
"nelements": 5,
"elements": [
"Zn",
"Co",
"H",
"N",
"Cl"
],
"chemical_system": "Cl-Co-H-N-Zn",
"density": 1.9076581705834355,
"density_atomic": 0.08819769907181055,
"volume": 1405.9323690410474,
"volume_molar": 6.8280021172624625,
"formula_full": "Zn4 Co4 H72 N24 Cl20",
"formula_reduced": "ZnCoH18N6Cl5",
"formula_anonymous": "ABC5D6E18",
"energy": -607.3676468399999,
"energy_per_atom": -4.898126184193548,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -586.42364684,
"band_gap": 2.6896,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3351758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.075000Z",
"spacegroup": 62
},
{
"id": "mp-1177031",
"created_at": "2022-09-04T14:48:10.335814Z",
"structure_string": "Li14 Fe8 P16 O56\n1.0\n-9.888113 0.000000 0.000000\n-0.001374 -9.895222 0.000000\n0.027032 2.382467 10.892570\nLi Fe P O\n14 8 16 56\ndirect\n0.276115 0.888201 0.551472 Li\n0.590069 0.818621 0.447597 Li\n0.892656 0.914633 0.970604 Li\n0.093250 0.651153 0.045381 Li\n0.593059 0.846567 0.957541 Li\n0.393209 0.588215 0.029901 Li\n0.064145 0.650893 0.530561 Li\n0.935855 0.349107 0.469439 Li\n0.606791 0.411785 0.970099 Li\n0.406941 0.153433 0.042459 Li\n0.906750 0.348847 0.954619 Li\n0.107344 0.085367 0.029396 Li\n0.409931 0.181379 0.552403 Li\n0.723885 0.111799 0.448528 Li\n0.072870 0.800643 0.328037 Fe\n0.787380 0.746100 0.179800 Fe\n0.286023 0.750030 0.819509 Fe\n0.578541 0.699116 0.670588 Fe\n0.421459 0.300884 0.329412 Fe\n0.713977 0.249970 0.180491 Fe\n0.212620 0.253900 0.820200 Fe\n0.927130 0.199357 0.671963 Fe\n0.544111 0.977258 0.242067 P\n0.294770 0.880626 0.109386 P\n0.070435 0.939352 0.758353 P\n0.848761 0.875713 0.576478 P\n0.354827 0.621637 0.426672 P\n0.568805 0.561879 0.243385 P\n0.951789 0.475893 0.240802 P\n0.793422 0.619738 0.885861 P\n0.206578 0.380262 0.114139 P\n0.048211 0.524107 0.759198 P\n0.431195 0.438121 0.756615 P\n0.645173 0.378363 0.573328 P\n0.151239 0.124287 0.423522 P\n0.929565 0.060648 0.241647 P\n0.705230 0.119374 0.890614 P\n0.455889 0.022742 0.757933 P\n0.585816 0.977172 0.373100 O\n0.168732 0.976345 0.441628 O\n0.910855 0.915350 0.269011 O\n0.397649 0.903601 0.226071 O\n0.634145 0.892352 0.142382 O\n0.170909 0.814633 0.155502 O\n0.364808 0.778073 0.000502 O\n0.724589 0.979737 0.922025 O\n0.922610 0.884518 0.707880 O\n0.066403 0.935482 0.893069 O\n0.474110 0.870604 0.778577 O\n0.708195 0.812752 0.593636 O\n0.177067 0.835448 0.690955 O\n0.938469 0.784542 0.481444 O\n0.444283 0.717180 0.524171 O\n0.673959 0.667614 0.306764 O\n0.215834 0.687312 0.423644 O\n0.968505 0.622022 0.209676 O\n0.423518 0.624589 0.295819 O\n0.562719 0.556362 0.107222 O\n0.230286 0.518086 0.080418 O\n0.853055 0.726531 0.996633 O\n0.669558 0.683986 0.832703 O\n0.898953 0.597705 0.775152 O\n0.419974 0.584842 0.726432 O\n0.136459 0.615718 0.858788 O\n0.648314 0.529905 0.564464 O\n0.916769 0.477974 0.371757 O\n0.083231 0.522026 0.628243 O\n0.351686 0.470095 0.435536 O\n0.863541 0.384282 0.141212 O\n0.580026 0.415158 0.273568 O\n0.101047 0.402295 0.224848 O\n0.330442 0.316014 0.167297 O\n0.146945 0.273469 0.003367 O\n0.769714 0.481914 0.919582 O\n0.437281 0.443638 0.892778 O\n0.576482 0.375411 0.704181 O\n0.031495 0.377978 0.790324 O\n0.784166 0.312688 0.576356 O\n0.326041 0.332386 0.693236 O\n0.555717 0.282820 0.475829 O\n0.061531 0.215458 0.518556 O\n0.822933 0.164552 0.309045 O\n0.291805 0.187248 0.406364 O\n0.525890 0.129396 0.221423 O\n0.933597 0.064518 0.106931 O\n0.077390 0.115482 0.292120 O\n0.275411 0.020263 0.077975 O\n0.635192 0.221927 0.999498 O\n0.829091 0.185367 0.844498 O\n0.365855 0.107648 0.857618 O\n0.602351 0.096399 0.773929 O\n0.089145 0.084650 0.730989 O\n0.831268 0.023655 0.558372 O\n0.414184 0.022828 0.626900 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 3.0155643176651226,
"density_atomic": 0.0881979581751506,
"volume": 1065.7843100327475,
"volume_molar": 6.827982058315624,
"formula_full": "Li14 Fe8 P16 O56",
"formula_reduced": "Li7Fe4(P2O7)4",
"formula_anonymous": "A4B7C8D28",
"energy": -697.58040265,
"energy_per_atom": -7.421068113297872,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.06040265,
"band_gap": 1.5648999999999995,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 34.00013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.031000Z",
"spacegroup": 2
},
{
"id": "mp-782664",
"created_at": "2022-09-04T14:40:15.074846Z",
"structure_string": "Ti6 Mn2 O16\n1.0\n5.937341 0.000003 0.000012\n-2.968668 5.141880 -0.000025\n0.000013 -0.000020 8.913214\nTi Mn O\n6 2 16\ndirect\n0.166500 0.833500 0.206251 Ti\n0.166517 0.333026 0.206242 Ti\n0.666992 0.833511 0.206249 Ti\n0.333002 0.166516 0.706246 Ti\n0.833503 0.667005 0.706248 Ti\n0.833485 0.166505 0.706239 Ti\n0.333334 0.666675 0.482298 Mn\n0.666669 0.333343 0.982282 Mn\n0.172989 0.827016 0.605951 O\n0.053119 0.526568 0.343444 O\n0.333341 0.666672 0.096004 O\n0.000002 0.000011 0.312640 O\n0.999997 0.000008 0.812640 O\n0.172989 0.345993 0.605952 O\n0.473439 0.946890 0.343446 O\n0.473441 0.526568 0.343445 O\n0.345980 0.172991 0.105947 O\n0.654018 0.827010 0.605948 O\n0.526559 0.473453 0.843449 O\n0.526557 0.053125 0.843448 O\n0.666659 0.333331 0.596004 O\n0.827012 0.654029 0.105950 O\n0.946884 0.473451 0.843447 O\n0.827012 0.173004 0.105951 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 3.985285485264773,
"density_atomic": 0.08819883563272785,
"volume": 272.11243581422457,
"volume_molar": 6.827914129248857,
"formula_full": "Ti6 Mn2 O16",
"formula_reduced": "Ti3MnO8",
"formula_anonymous": "AB3C8",
"energy": -216.47093208,
"energy_per_atom": -9.01962217,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.14293208,
"band_gap": 1.8237,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002036,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.658000Z",
"spacegroup": 186
},
{
"id": "mp-1029424",
"created_at": "2022-09-04T14:46:25.246115Z",
"structure_string": "Li2 Ti4 N6\n1.0\n6.076109 -0.126849 0.000000\n-3.146570 5.451602 0.000000\n0.000000 0.000000 4.157506\nLi Ti N\n2 4 6\ndirect\n0.000000 0.648134 0.431362 Li\n0.000000 0.351866 0.931362 Li\n0.324182 0.331714 0.431326 Ti\n0.675818 0.007531 0.431326 Ti\n0.675818 0.668286 0.931326 Ti\n0.324182 0.992469 0.931326 Ti\n0.364241 0.329911 0.931325 N\n0.635759 0.965670 0.931325 N\n0.635759 0.670089 0.431325 N\n0.364241 0.034330 0.431325 N\n0.000000 0.699377 0.931335 N\n0.000000 0.300623 0.431335 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"Ti",
"N"
],
"chemical_system": "Li-N-Ti",
"density": 3.531955465152617,
"density_atomic": 0.08819897692410081,
"volume": 136.05599995027765,
"volume_molar": 6.827903191192709,
"formula_full": "Li2 Ti4 N6",
"formula_reduced": "LiTi2N3",
"formula_anonymous": "AB2C3",
"energy": -103.76269076,
"energy_per_atom": -8.646890896666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.59669076,
"band_gap": 3.1335,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.341000Z",
"spacegroup": 63
},
{
"id": "mp-1042040",
"created_at": "2022-09-04T14:40:36.497087Z",
"structure_string": "Mg4 V4 P8 O28\n1.0\n2.010085 6.205957 0.981375\n-5.124878 0.174899 7.076719\n5.614967 -0.009511 7.869511\nMg V P O\n4 4 8 28\ndirect\n0.652318 0.167563 0.484520 Mg\n0.652397 0.667620 0.984566 Mg\n0.347620 0.832387 0.515466 Mg\n0.347629 0.332434 0.015423 Mg\n0.160153 0.425781 0.735454 V\n0.839915 0.574106 0.264751 V\n0.160440 0.926002 0.235502 V\n0.839605 0.074122 0.764489 V\n0.684902 0.936805 0.153192 P\n0.684746 0.436810 0.653246 P\n0.315114 0.063178 0.846775 P\n0.315316 0.563186 0.346782 P\n0.188746 0.189684 0.409557 P\n0.188702 0.689643 0.909579 P\n0.811243 0.810345 0.590423 P\n0.811227 0.310341 0.090422 P\n0.686244 0.409097 0.503728 O\n0.686303 0.909148 0.003682 O\n0.313730 0.590867 0.496306 O\n0.313705 0.090882 0.996273 O\n0.850447 0.851573 0.221165 O\n0.850269 0.351511 0.721205 O\n0.149591 0.148467 0.778780 O\n0.149780 0.648514 0.278778 O\n0.461333 0.900296 0.275060 O\n0.461187 0.400354 0.775030 O\n0.538662 0.099670 0.724921 O\n0.538872 0.599627 0.225003 O\n0.653161 0.906599 0.521301 O\n0.653170 0.406612 0.021295 O\n0.346784 0.093375 0.478688 O\n0.346839 0.593391 0.978682 O\n0.211797 0.186734 0.247399 O\n0.211704 0.686684 0.747457 O\n0.788233 0.813328 0.752559 O\n0.788251 0.313276 0.252559 O\n0.250040 0.371630 0.399341 O\n0.249967 0.871652 0.899309 O\n0.749994 0.628358 0.600678 O\n0.749922 0.128365 0.100666 O\n0.045692 0.853837 0.483289 O\n0.045670 0.353802 0.983249 O\n0.954280 0.146209 0.516655 O\n0.954297 0.646131 0.016794 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Mg",
"V",
"P",
"O"
],
"chemical_system": "Mg-O-P-V",
"density": 3.3178066593324913,
"density_atomic": 0.08819914169632156,
"volume": 498.8710678330225,
"volume_molar": 6.827890435413567,
"formula_full": "Mg4 V4 P8 O28",
"formula_reduced": "MgVP2O7",
"formula_anonymous": "ABC2D7",
"energy": -346.8861058,
"energy_per_atom": -7.883775131818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.8501058,
"band_gap": 2.6678,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.384000Z",
"spacegroup": 2
},
{
"id": "mp-1233413",
"created_at": "2022-09-04T14:42:19.806605Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.921821 -0.055389 0.066963\n-3.009480 5.188491 0.012479\n0.113175 0.087540 9.277575\nMg Ti V O\n1 3 5 16\ndirect\n0.361375 0.181652 0.448672 Mg\n0.146695 0.797845 0.208603 Ti\n0.201627 0.340334 0.185899 Ti\n0.327406 0.159261 0.759813 Ti\n0.320025 0.661039 0.485030 V\n0.676547 0.845931 0.214223 V\n0.705278 0.344381 0.988284 V\n0.830666 0.163678 0.699125 V\n0.825050 0.668109 0.702456 V\n0.147698 0.842156 0.603166 O\n0.039261 0.522486 0.334080 O\n0.347721 0.679256 0.100062 O\n0.032668 0.018009 0.310866 O\n0.969445 0.987222 0.818242 O\n0.152043 0.314262 0.599315 O\n0.473017 0.960666 0.343729 O\n0.468955 0.507700 0.335384 O\n0.358350 0.180065 0.091626 O\n0.639597 0.823382 0.610470 O\n0.522739 0.476255 0.846046 O\n0.525328 0.043917 0.847433 O\n0.629702 0.316064 0.607393 O\n0.843159 0.664851 0.097105 O\n0.946764 0.473597 0.823713 O\n0.852637 0.194744 0.097842 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"V",
"O"
],
"chemical_system": "Mg-O-Ti-V",
"density": 3.97552505103468,
"density_atomic": 0.0882000953004786,
"volume": 283.44640575308244,
"volume_molar": 6.827816613444546,
"formula_full": "Mg1 Ti3 V5 O16",
"formula_reduced": "MgTi3V5O16",
"formula_anonymous": "AB3C5D16",
"energy": -220.45478833,
"energy_per_atom": -8.8181915332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.96278833,
"band_gap": 0.9187000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.715000Z",
"spacegroup": 1
},
{
"id": "mp-776777",
"created_at": "2022-09-04T14:44:57.134665Z",
"structure_string": "Li4 Cr1 Co2 Ni3 P6 O24\n1.0\n8.354176 0.000000 0.000000\n3.820902 7.561441 0.000000\n3.816736 2.381717 7.179310\nLi Cr Co Ni P O\n4 1 2 3 6 24\ndirect\n0.251887 0.645526 0.853429 Li\n0.729393 0.354395 0.148660 Li\n0.356397 0.146336 0.730090 Li\n0.146710 0.727961 0.355581 Li\n0.144057 0.144152 0.147252 Cr\n0.986500 0.003468 0.997456 Co\n0.510510 0.502077 0.495864 Co\n0.857984 0.854592 0.854012 Ni\n0.642447 0.645318 0.644262 Ni\n0.354254 0.350620 0.353748 Ni\n0.947267 0.550453 0.252656 P\n0.553646 0.249307 0.950800 P\n0.250917 0.950279 0.550928 P\n0.751799 0.046261 0.455279 P\n0.447666 0.750383 0.044931 P\n0.053282 0.455708 0.752988 P\n0.888936 0.498716 0.694940 O\n0.686874 0.891899 0.485896 O\n0.946470 0.738103 0.088042 O\n0.455571 0.690602 0.896026 O\n0.987646 0.388007 0.188559 O\n0.750321 0.566578 0.402272 O\n0.749120 0.096002 0.928871 O\n0.548436 0.410855 0.762895 O\n0.821258 0.013463 0.606958 O\n0.398478 0.750454 0.569896 O\n0.904643 0.073766 0.251379 O\n0.610370 0.813420 0.996438 O\n0.391662 0.179274 0.993846 O\n0.100414 0.926208 0.749534 O\n0.599035 0.246810 0.431960 O\n0.184648 0.988856 0.390771 O\n0.432479 0.596519 0.243581 O\n0.244727 0.907043 0.077445 O\n0.252840 0.427923 0.596849 O\n0.040439 0.603468 0.817365 O\n0.527162 0.314280 0.105682 O\n0.073050 0.253283 0.907629 O\n0.318944 0.103139 0.524710 O\n0.101760 0.521499 0.323521 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Li",
"Cr",
"Co",
"Ni",
"P",
"O"
],
"chemical_system": "Co-Cr-Li-Ni-O-P",
"density": 3.4547462494758743,
"density_atomic": 0.08820010388387979,
"volume": 453.5142050701229,
"volume_molar": 6.827815948979465,
"formula_full": "Li4 Cr1 Co2 Ni3 P6 O24",
"formula_reduced": "Li4CrCo2Ni3(PO4)6",
"formula_anonymous": "AB2C3D4E6F24",
"energy": -291.33821497,
"energy_per_atom": -7.283455374250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.95221497,
"band_gap": 2.9872,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.854000Z",
"spacegroup": 1
},
{
"id": "mp-1176988",
"created_at": "2022-09-04T14:43:44.083958Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.576503 0.000000 0.000000\n-0.080140 8.771093 0.000000\n-0.233872 -0.053511 12.057490\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.065342 0.486627 0.347486 Li\n0.079229 0.913500 0.689992 Li\n0.180586 0.220157 0.178077 Li\n0.320060 0.720816 0.322211 Li\n0.419533 0.413024 0.809273 Li\n0.434547 0.988549 0.154190 Li\n0.564832 0.014372 0.846555 Li\n0.580553 0.585991 0.191320 Li\n0.680263 0.278062 0.677600 Li\n0.820241 0.780247 0.821650 Li\n0.920873 0.085750 0.309641 Li\n0.934733 0.512997 0.652574 Li\n0.747018 0.964546 0.608696 Mn\n0.752395 0.028564 0.106604 Mn\n0.244099 0.972235 0.894905 V\n0.245033 0.535209 0.108713 V\n0.255016 0.471708 0.604923 V\n0.255472 0.034110 0.391837 V\n0.745358 0.527800 0.395134 V\n0.755509 0.464683 0.890123 V\n0.042102 0.749983 0.490366 P\n0.113606 0.617118 0.847535 P\n0.114365 0.888303 0.146297 P\n0.385821 0.118137 0.653676 P\n0.385192 0.389800 0.352679 P\n0.459021 0.252494 0.009553 P\n0.542424 0.750518 0.989649 P\n0.614312 0.610942 0.646946 P\n0.614786 0.882775 0.350872 P\n0.883101 0.110288 0.851081 P\n0.885184 0.380924 0.151626 P\n0.959492 0.248737 0.509131 P\n0.050742 0.108582 0.895070 O\n0.050324 0.128433 0.444959 O\n0.055316 0.334702 0.600285 O\n0.057527 0.419370 0.189540 O\n0.099733 0.638117 0.581813 O\n0.122236 0.793758 0.830119 O\n0.138825 0.579466 0.970049 O\n0.128733 0.006154 0.245173 O\n0.174286 0.730903 0.187048 O\n0.186760 0.821153 0.432812 O\n0.229660 0.528729 0.776035 O\n0.236263 0.949418 0.060983 O\n0.264788 0.450329 0.437567 O\n0.268558 0.028438 0.725276 O\n0.313577 0.324402 0.064909 O\n0.327585 0.230614 0.312379 O\n0.361273 0.078665 0.531162 O\n0.372540 0.506672 0.253763 O\n0.373967 0.294960 0.669852 O\n0.401374 0.140286 0.917398 O\n0.446142 0.835071 0.900309 O\n0.443115 0.921361 0.313073 O\n0.447134 0.609537 0.602558 O\n0.450772 0.631785 0.056111 O\n0.550677 0.374034 0.945592 O\n0.552661 0.390469 0.397150 O\n0.556322 0.082300 0.692512 O\n0.551995 0.169548 0.101807 O\n0.601972 0.863163 0.083731 O\n0.624502 0.706221 0.331376 O\n0.627706 0.493510 0.745646 O\n0.636156 0.918579 0.474774 O\n0.672285 0.769670 0.688571 O\n0.685745 0.677947 0.934024 O\n0.731196 0.972562 0.280194 O\n0.734997 0.550742 0.561871 O\n0.761767 0.048467 0.934084 O\n0.769969 0.469141 0.224110 O\n0.813055 0.178494 0.564943 O\n0.829062 0.269883 0.811419 O\n0.871546 0.993393 0.749760 O\n0.860644 0.420436 0.029612 O\n0.876902 0.202345 0.167034 O\n0.901785 0.360775 0.417604 O\n0.940997 0.577489 0.810486 O\n0.945348 0.664476 0.399405 O\n0.953489 0.870989 0.554432 O\n0.947894 0.885492 0.100705 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.9996296068614936,
"density_atomic": 0.08820010798723014,
"volume": 907.028367942391,
"volume_molar": 6.827815631327688,
"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -613.1592591900001,
"energy_per_atom": -7.664490739875001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -566.64725919,
"band_gap": 0.5455999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.538000Z",
"spacegroup": 1
},
{
"id": "mp-1981564",
"created_at": "2022-09-04T14:40:15.925293Z",
"structure_string": "Na2 Li2 Ti6 O14\n1.0\n0.000000 0.000000 5.770372\n5.667686 0.000000 2.885186\n0.000000 8.320150 2.885186\nNa Li Ti O\n2 2 6 14\ndirect\n0.130673 0.738653 0.500000 Na\n0.869327 0.261347 0.500000 Na\n0.183470 0.000000 0.133060 Li\n0.816530 0.000000 0.866940 Li\n0.750000 0.500000 0.000000 Ti\n0.250000 0.500000 0.000000 Ti\n0.481810 0.254099 0.282282 Ti\n0.735909 0.745901 0.282282 Ti\n0.518190 0.745901 0.717718 Ti\n0.264091 0.254099 0.717718 Ti\n0.397860 0.732188 0.972091 O\n0.130048 0.267812 0.972091 O\n0.602140 0.267812 0.027909 O\n0.869952 0.732188 0.027909 O\n0.631670 0.500000 0.236661 O\n0.131670 0.500000 0.236661 O\n0.368330 0.500000 0.763339 O\n0.868330 0.500000 0.763339 O\n0.829714 0.000000 0.288183 O\n0.382103 0.000000 0.288183 O\n0.170286 0.000000 0.711817 O\n0.617897 0.000000 0.711817 O\n0.334167 0.331666 0.500000 O\n0.665833 0.668334 0.500000 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ti",
"O"
],
"chemical_system": "Li-Na-O-Ti",
"density": 3.4848684762344724,
"density_atomic": 0.08820038732151876,
"volume": 272.1076486037673,
"volume_molar": 6.827794007352099,
"formula_full": "Na2 Li2 Ti6 O14",
"formula_reduced": "NaLiTi3O7",
"formula_anonymous": "ABC3D7",
"energy": -200.07213757,
"energy_per_atom": -8.336339065416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -190.45413757,
"band_gap": 2.5933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.128000Z",
"spacegroup": 69
},
{
"id": "mp-1205423",
"created_at": "2022-09-04T14:45:20.864706Z",
"structure_string": "Na4 Li4 Ti12 O28\n1.0\n0.000000 0.000000 5.770372\n8.320150 5.667686 0.000000\n-8.320150 5.667686 0.000000\nNa Li Ti O\n4 4 12 28\ndirect\n0.255323 0.119327 0.119327 Na\n0.744677 0.880673 0.880673 Na\n0.255323 0.380673 0.380673 Na\n0.744677 0.619327 0.619327 Na\n0.259536 0.066530 0.433470 Li\n0.740464 0.566530 0.933470 Li\n0.740464 0.933470 0.566530 Li\n0.259536 0.433470 0.066530 Li\n0.500000 0.250000 0.750000 Ti\n0.500000 0.750000 0.250000 Ti\n0.000000 0.250000 0.750000 Ti\n0.000000 0.750000 0.250000 Ti\n0.752128 0.268190 0.485909 Ti\n0.247872 0.514091 0.731810 Ti\n0.752128 0.014091 0.231810 Ti\n0.247872 0.768190 0.985909 Ti\n0.247872 0.731810 0.514091 Ti\n0.752128 0.485909 0.268190 Ti\n0.247872 0.985909 0.768190 Ti\n0.752128 0.231810 0.014091 Ti\n0.250374 0.852140 0.380048 O\n0.749626 0.619952 0.147860 O\n0.250374 0.119952 0.647860 O\n0.749626 0.352140 0.880048 O\n0.749626 0.147860 0.619952 O\n0.250374 0.380048 0.852140 O\n0.749626 0.880048 0.352140 O\n0.250374 0.647860 0.119952 O\n0.500000 0.368491 0.631509 O\n0.500000 0.868491 0.131509 O\n0.500000 0.631509 0.368491 O\n0.500000 0.131509 0.868491 O\n0.000000 0.131831 0.868169 O\n0.000000 0.631831 0.368169 O\n0.000000 0.868169 0.131831 O\n0.000000 0.368169 0.631831 O\n0.528348 0.145058 0.354942 O\n0.471652 0.645058 0.854942 O\n0.471652 0.854942 0.645058 O\n0.528348 0.354942 0.145058 O\n0.753024 0.415833 0.415833 O\n0.246976 0.584167 0.584167 O\n0.753024 0.084167 0.084167 O\n0.246976 0.915833 0.915833 O\n0.024040 0.856875 0.643125 O\n0.975960 0.356875 0.143125 O\n0.975960 0.143125 0.356875 O\n0.024040 0.643125 0.856875 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Na",
"Li",
"Ti",
"O"
],
"chemical_system": "Li-Na-O-Ti",
"density": 3.4848684762344724,
"density_atomic": 0.08820038732151876,
"volume": 544.2152972075346,
"volume_molar": 6.827794007352099,
"formula_full": "Na4 Li4 Ti12 O28",
"formula_reduced": "NaLiTi3O7",
"formula_anonymous": "ABC3D7",
"energy": -400.12784215,
"energy_per_atom": -8.335996711458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.89184215,
"band_gap": 2.5955,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032858,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:07.241000Z",
"spacegroup": 67
},
{
"id": "mp-756091",
"created_at": "2022-09-04T14:40:53.917434Z",
"structure_string": "Na4 Mn4 B4 O12\n1.0\n2.585043 4.535000 -0.006655\n-7.758950 4.537198 -0.015371\n-0.956534 -0.011233 5.799143\nNa Mn B O\n4 4 4 12\ndirect\n0.498933 0.835538 0.749029 Na\n0.998939 0.335533 0.749036 Na\n0.006023 0.670382 0.249706 Na\n0.506021 0.170385 0.249711 Na\n0.500733 0.503089 0.498101 Mn\n0.999594 0.002591 0.998354 Mn\n0.000688 0.003167 0.498214 Mn\n0.499721 0.502587 0.998258 Mn\n0.998960 0.668804 0.748269 B\n0.498943 0.168798 0.748264 B\n0.500249 0.836874 0.247778 B\n0.000256 0.336869 0.247773 B\n0.771199 0.590409 0.750887 O\n0.271190 0.090408 0.750888 O\n0.728087 0.915135 0.247408 O\n0.228075 0.415138 0.247393 O\n0.223048 0.598897 0.700840 O\n0.723033 0.098896 0.700841 O\n0.001058 0.816515 0.792540 O\n0.501062 0.316509 0.792541 O\n0.498198 0.689504 0.201754 O\n0.998203 0.189499 0.201770 O\n0.275340 0.906341 0.294247 O\n0.775347 0.406341 0.294237 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-Na-O",
"density": 3.33775584862339,
"density_atomic": 0.08820041444831928,
"volume": 272.1075649147059,
"volume_molar": 6.827791907404985,
"formula_full": "Na4 Mn4 B4 O12",
"formula_reduced": "NaMnBO3",
"formula_anonymous": "ABCD3",
"energy": -185.22443756,
"energy_per_atom": -7.717684898333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.30843756,
"band_gap": 2.1658,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.055000Z",
"spacegroup": 15
},
{
"id": "mp-25407",
"created_at": "2022-09-04T14:41:36.940329Z",
"structure_string": "Li2 Fe2 P2 O8 F2\n1.0\n5.211720 0.000000 0.000000\n-0.735603 5.314946 0.000000\n-2.379022 -2.484154 6.548896\nLi Fe P O F\n2 2 2 8 2\ndirect\n0.268750 0.613817 0.187382 Li\n0.731250 0.386183 0.812618 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.322184 0.641482 0.763140 P\n0.677816 0.358518 0.236860 P\n0.309079 0.341357 0.659261 O\n0.690921 0.658643 0.340739 O\n0.367977 0.242332 0.084078 O\n0.751880 0.212825 0.389552 O\n0.632023 0.757668 0.915922 O\n0.248120 0.787175 0.610448 O\n0.125688 0.664588 0.886779 O\n0.874312 0.335412 0.113221 O\n0.129087 0.929132 0.263550 F\n0.870913 0.070868 0.736450 F\n",
"nsites": 16,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P",
"density": 3.2359712602984905,
"density_atomic": 0.0882006848693909,
"volume": 181.40448709319068,
"volume_molar": 6.8277709735674845,
"formula_full": "Li2 Fe2 P2 O8 F2",
"formula_reduced": "LiFePO4F",
"formula_anonymous": "ABCDE4",
"energy": -115.79430938,
"energy_per_atom": -7.23714433625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.86230938,
"band_gap": 1.9307,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9994794,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.594000Z",
"spacegroup": 2
}
]
}