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=-energy&page=10392",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=10390",
"results": [
{
"id": "mp-707285",
"created_at": "2022-09-04T14:46:17.937567Z",
"structure_string": "Cu2 H32 I4 O32\n1.0\n5.602400 0.000000 0.000000\n0.000000 10.637537 0.000000\n0.000000 4.343829 10.904630\nCu H I O\n2 32 4 32\ndirect\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.842619 0.513862 0.176774 H\n0.342619 0.486138 0.323226 H\n0.157381 0.486138 0.823226 H\n0.657381 0.513862 0.676774 H\n0.083429 0.367388 0.102475 H\n0.583429 0.632612 0.397525 H\n0.916571 0.632612 0.897525 H\n0.416571 0.367388 0.602475 H\n0.604938 0.247535 0.392663 H\n0.104938 0.752465 0.107337 H\n0.395062 0.752465 0.607337 H\n0.895062 0.247535 0.892663 H\n0.742759 0.192670 0.524781 H\n0.242759 0.807330 0.975219 H\n0.257241 0.807330 0.475219 H\n0.757241 0.192670 0.024781 H\n0.209115 0.206148 0.338480 H\n0.709115 0.793852 0.161520 H\n0.790885 0.793852 0.661520 H\n0.290885 0.206148 0.838480 H\n0.006968 0.102918 0.400482 H\n0.506968 0.897082 0.099518 H\n0.993032 0.897082 0.599518 H\n0.493032 0.102918 0.900482 H\n0.631467 0.051447 0.274414 H\n0.131467 0.948553 0.225586 H\n0.368533 0.948553 0.725586 H\n0.868533 0.051447 0.774414 H\n0.656205 0.890824 0.343839 H\n0.156205 0.109176 0.156161 H\n0.343795 0.109176 0.656161 H\n0.843795 0.890824 0.843839 H\n0.520657 0.374488 0.123325 I\n0.020657 0.625512 0.376675 I\n0.479343 0.625512 0.876675 I\n0.979343 0.374488 0.623325 I\n0.838445 0.437478 0.145353 O\n0.338445 0.562522 0.354647 O\n0.161555 0.562522 0.854647 O\n0.661555 0.437478 0.645353 O\n0.214802 0.311359 0.086811 O\n0.714802 0.688641 0.413189 O\n0.785198 0.688641 0.913189 O\n0.285198 0.311359 0.586811 O\n0.425800 0.355888 0.279145 O\n0.925800 0.644112 0.220855 O\n0.574200 0.644112 0.720855 O\n0.074200 0.355888 0.779145 O\n0.650364 0.210951 0.144366 O\n0.150364 0.789049 0.355634 O\n0.349636 0.789049 0.855634 O\n0.849636 0.210951 0.644366 O\n0.400393 0.563716 0.057869 O\n0.900393 0.436284 0.442131 O\n0.599607 0.436284 0.942131 O\n0.099607 0.563716 0.557869 O\n0.690439 0.168366 0.452760 O\n0.190439 0.831634 0.047240 O\n0.309561 0.831634 0.547240 O\n0.809561 0.168366 0.952760 O\n0.171921 0.109077 0.370479 O\n0.671921 0.890923 0.129521 O\n0.828079 0.890923 0.629521 O\n0.328079 0.109077 0.870479 O\n0.664247 0.978056 0.354825 O\n0.164247 0.021944 0.145175 O\n0.335753 0.021944 0.645175 O\n0.835753 0.978056 0.854825 O\n",
"nsites": 70,
"nelements": 4,
"elements": [
"Cu",
"H",
"I",
"O"
],
"chemical_system": "Cu-H-I-O",
"density": 3.0124262450340598,
"density_atomic": 0.10771393918479957,
"volume": 649.8694647115672,
"volume_molar": 5.590864845884158,
"formula_full": "Cu2 H32 I4 O32",
"formula_reduced": "CuH16(IO8)2",
"formula_anonymous": "AB2C16D16",
"energy": -355.60014568,
"energy_per_atom": -5.080002081142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.61614568,
"band_gap": 0.5665,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0033862,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.460000Z",
"spacegroup": 14
},
{
"id": "mp-1245113",
"created_at": "2022-09-04T14:47:07.377172Z",
"structure_string": "Al38 O21\n1.0\n5.613055 -0.018529 -0.041810\n2.789874 4.924308 0.016927\n-0.359587 0.367801 51.261982\nAl O\n38 21\ndirect\n0.461881 0.525898 0.007649 Al\n0.960308 0.527369 0.007672 Al\n0.461621 0.025600 0.007790 Al\n0.141120 0.187724 0.053540 Al\n0.144890 0.685951 0.053554 Al\n0.641882 0.687200 0.053655 Al\n0.645388 0.185068 0.053607 Al\n0.319251 0.343828 0.098591 Al\n0.318730 0.844828 0.098588 Al\n0.821708 0.841970 0.098663 Al\n0.817619 0.343790 0.098477 Al\n0.995516 0.008265 0.144717 Al\n0.994398 0.504883 0.144010 Al\n0.494056 0.508528 0.144694 Al\n0.496204 0.005117 0.144070 Al\n0.172467 0.168032 0.189069 Al\n0.669057 0.161545 0.189561 Al\n0.671598 0.668934 0.189456 Al\n0.169382 0.660532 0.189873 Al\n0.850437 0.333285 0.232778 Al\n0.345994 0.840396 0.232767 Al\n0.354114 0.343188 0.239468 Al\n0.846076 0.847153 0.239710 Al\n0.955548 0.435820 0.280619 Al\n0.513357 0.960149 0.292451 Al\n0.438786 0.449231 0.308579 Al\n0.986761 0.991987 0.323765 Al\n0.261953 0.724688 0.367761 Al\n0.802662 0.296845 0.379690 Al\n0.660092 0.838722 0.384724 Al\n0.245624 0.378413 0.412932 Al\n0.186446 0.948312 0.428265 Al\n0.155795 0.684486 0.472378 Al\n0.634902 0.063951 0.463490 Al\n0.649019 0.544642 0.495500 Al\n0.192219 0.024042 0.527771 Al\n0.722964 0.110779 0.539920 Al\n0.961909 0.027332 0.007394 Al\n0.334558 0.345502 0.279075 O\n0.843664 0.809818 0.275659 O\n0.637254 0.595695 0.300401 O\n0.140658 0.102928 0.300889 O\n0.635416 0.104629 0.319453 O\n0.197837 0.641366 0.332325 O\n0.030641 0.070423 0.357004 O\n0.630133 0.607261 0.360930 O\n0.026545 0.666155 0.387926 O\n0.542868 0.201859 0.388236 O\n0.398317 0.797301 0.399440 O\n0.984910 0.269959 0.409092 O\n0.239403 0.607762 0.437244 O\n0.413718 0.079116 0.438453 O\n0.956417 0.036039 0.457097 O\n0.817172 0.716494 0.480618 O\n0.476264 0.368129 0.481633 O\n0.307675 0.823515 0.498779 O\n0.832971 0.316529 0.521437 O\n0.050047 0.882382 0.548969 O\n0.426928 0.112485 0.538709 O\n",
"nsites": 59,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 1.592551554742346,
"density_atomic": 0.04156684662483,
"volume": 1419.4004306488887,
"volume_molar": 14.48784608164784,
"formula_full": "Al38 O21",
"formula_reduced": "Al38O21",
"formula_anonymous": "A21B38",
"energy": -355.60070398000005,
"energy_per_atom": -6.027130575932204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -341.17370398,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132097,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.984000Z",
"spacegroup": 1
},
{
"id": "mp-699403",
"created_at": "2022-09-04T14:40:28.359025Z",
"structure_string": "Ba2 La6 Ti2 Cr6 O24\n1.0\n11.177216 0.000000 0.000000\n0.000000 5.600776 0.000000\n0.000000 0.082675 7.926610\nBa La Ti Cr O\n2 6 2 6 24\ndirect\n0.002632 0.500000 0.750000 Ba\n0.997368 0.500000 0.250000 Ba\n0.748432 0.000000 0.250000 La\n0.493447 0.500000 0.750000 La\n0.254179 0.000000 0.250000 La\n0.745821 0.000000 0.750000 La\n0.506553 0.500000 0.250000 La\n0.251568 0.000000 0.750000 La\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.747105 0.503575 0.999459 Cr\n0.500000 0.000000 0.500000 Cr\n0.747105 0.496425 0.500541 Cr\n0.500000 0.000000 0.000000 Cr\n0.252895 0.503575 0.499459 Cr\n0.252895 0.496425 0.000541 Cr\n0.860081 0.220524 0.979322 O\n0.977254 0.000000 0.250000 O\n0.860081 0.779476 0.520678 O\n0.606675 0.716018 0.471904 O\n0.880727 0.748243 0.979514 O\n0.715307 0.500000 0.750000 O\n0.759239 0.500000 0.250000 O\n0.606675 0.283982 0.028096 O\n0.880727 0.251757 0.520486 O\n0.358940 0.211183 0.969162 O\n0.641060 0.211183 0.469162 O\n0.468217 0.000000 0.250000 O\n0.531783 0.000000 0.750000 O\n0.358940 0.788817 0.530838 O\n0.641060 0.788817 0.030838 O\n0.119273 0.748243 0.479514 O\n0.393325 0.716018 0.971904 O\n0.240761 0.500000 0.750000 O\n0.284693 0.500000 0.250000 O\n0.119273 0.251757 0.020486 O\n0.393325 0.283982 0.528096 O\n0.139919 0.220524 0.479322 O\n0.022746 0.000000 0.750000 O\n0.139919 0.779476 0.020678 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Ba-Cr-La-O-Ti",
"density": 6.357461823300956,
"density_atomic": 0.08061032146602777,
"volume": 496.2143714667793,
"volume_molar": 7.470681980269683,
"formula_full": "Ba2 La6 Ti2 Cr6 O24",
"formula_reduced": "BaLa3TiCr3O12",
"formula_anonymous": "ABC3D3E12",
"energy": -355.60863544999995,
"energy_per_atom": -8.89021588625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.12663545,
"band_gap": 1.8927,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9659604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.278000Z",
"spacegroup": 13
},
{
"id": "mp-562985",
"created_at": "2022-09-04T14:39:28.830280Z",
"structure_string": "Co4 Si4 C16 Cl12 O16\n1.0\n11.342320 0.000000 0.000000\n0.000000 8.889417 0.000000\n0.000000 1.985520 11.974793\nCo Si C Cl O\n4 4 16 12 16\ndirect\n0.966972 0.775705 0.778071 Co\n0.533028 0.775705 0.278071 Co\n0.033028 0.224295 0.221929 Co\n0.466972 0.224295 0.721929 Co\n0.847474 0.698904 0.646143 Si\n0.347474 0.301096 0.853857 Si\n0.652526 0.698904 0.146143 Si\n0.152526 0.301096 0.353857 Si\n0.908625 0.614286 0.866588 C\n0.091375 0.385714 0.133412 C\n0.591375 0.614286 0.366588 C\n0.612428 0.949346 0.248075 C\n0.414918 0.744432 0.187696 C\n0.085082 0.744432 0.687696 C\n0.945441 0.164652 0.114759 C\n0.585082 0.255568 0.812304 C\n0.914918 0.255568 0.312304 C\n0.554559 0.164652 0.614759 C\n0.887572 0.949346 0.748075 C\n0.112428 0.050654 0.251925 C\n0.408625 0.385714 0.633412 C\n0.054559 0.835348 0.885241 C\n0.445441 0.835348 0.385241 C\n0.387572 0.050654 0.751925 C\n0.378785 0.522552 0.876014 Cl\n0.829891 0.708542 0.185201 Cl\n0.634100 0.831638 0.990474 Cl\n0.670109 0.708542 0.685201 Cl\n0.878785 0.477448 0.623986 Cl\n0.329891 0.291458 0.314799 Cl\n0.134100 0.168362 0.509526 Cl\n0.121215 0.522552 0.376014 Cl\n0.621215 0.477448 0.123986 Cl\n0.170109 0.291458 0.814799 Cl\n0.365900 0.168362 0.009526 Cl\n0.865900 0.831638 0.490474 Cl\n0.625612 0.509259 0.427084 O\n0.663266 0.274510 0.869440 O\n0.125612 0.490741 0.072916 O\n0.891402 0.125419 0.044200 O\n0.836734 0.274510 0.369440 O\n0.608598 0.125419 0.544200 O\n0.162053 0.935455 0.269199 O\n0.336734 0.725490 0.130560 O\n0.108598 0.874581 0.955800 O\n0.374388 0.490741 0.572916 O\n0.163266 0.725490 0.630560 O\n0.662053 0.064545 0.230801 O\n0.391402 0.874581 0.455800 O\n0.874388 0.509259 0.927084 O\n0.337947 0.935455 0.769199 O\n0.837947 0.064545 0.730801 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Co",
"Si",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-Co-O-Si",
"density": 1.6801987714576003,
"density_atomic": 0.043068540398667185,
"volume": 1207.377810314863,
"volume_molar": 13.982690623493625,
"formula_full": "Co4 Si4 C16 Cl12 O16",
"formula_reduced": "CoSiC4Cl3O4",
"formula_anonymous": "ABC3D4E4",
"energy": -355.61352302,
"energy_per_atom": -6.838721596538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.70152302,
"band_gap": 3.6211,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.431000Z",
"spacegroup": 14
},
{
"id": "mp-758036",
"created_at": "2022-09-04T14:43:42.873579Z",
"structure_string": "Li4 V4 Si10 O26\n1.0\n7.454973 0.000000 0.000000\n1.914929 7.350260 0.000000\n3.667545 0.243952 9.316005\nLi V Si O\n4 4 10 26\ndirect\n0.177186 0.080412 0.875028 Li\n0.162653 0.407536 0.745312 Li\n0.837347 0.592464 0.254688 Li\n0.822814 0.919588 0.124972 Li\n0.035154 0.152606 0.600504 V\n0.452535 0.853965 0.399164 V\n0.547465 0.146035 0.600836 V\n0.964846 0.847394 0.399496 V\n0.150512 0.222174 0.264815 Si\n0.213361 0.691293 0.044040 Si\n0.310256 0.458162 0.408845 Si\n0.267484 0.769386 0.730812 Si\n0.632120 0.704066 0.043739 Si\n0.367880 0.295934 0.956261 Si\n0.732516 0.230614 0.269188 Si\n0.689744 0.541838 0.591155 Si\n0.786639 0.308707 0.955960 Si\n0.849488 0.777826 0.735185 Si\n0.024331 0.770832 0.180038 O\n0.160944 0.049171 0.376843 O\n0.296333 0.162302 0.099800 O\n0.197741 0.400144 0.310689 O\n0.074227 0.695981 0.740734 O\n0.414425 0.676916 0.072297 O\n0.243516 0.677177 0.427421 O\n0.277200 0.321835 0.550997 O\n0.550763 0.408176 0.310887 O\n0.361389 0.218194 0.816520 O\n0.207751 0.494146 0.995766 O\n0.306317 0.947324 0.625828 O\n0.216999 0.828530 0.899071 O\n0.783001 0.171470 0.100929 O\n0.693683 0.052676 0.374172 O\n0.792249 0.505854 0.004234 O\n0.638611 0.781806 0.183480 O\n0.449237 0.591824 0.689113 O\n0.722800 0.678165 0.449003 O\n0.756484 0.322823 0.572579 O\n0.585575 0.323084 0.927703 O\n0.925773 0.304019 0.259266 O\n0.802259 0.599856 0.689311 O\n0.703667 0.837698 0.900200 O\n0.839056 0.950829 0.623157 O\n0.975669 0.229168 0.819962 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 3.019892094747476,
"density_atomic": 0.08619343467784207,
"volume": 510.4797153571509,
"volume_molar": 6.9867743204670365,
"formula_full": "Li4 V4 Si10 O26",
"formula_reduced": "Li2V2Si5O13",
"formula_anonymous": "A2B2C5D13",
"energy": -355.63606962999995,
"energy_per_atom": -8.082637946136362,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -330.97406963,
"band_gap": 2.3586,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.844000Z",
"spacegroup": 2
},
{
"id": "mp-1218618",
"created_at": "2022-09-04T14:39:25.149476Z",
"structure_string": "Sr12 Ca2 Mn8 O26\n1.0\n9.911678 0.000000 0.000000\n0.000000 6.902188 0.000000\n0.000000 0.715946 10.172641\nSr Ca Mn O\n12 2 8 26\ndirect\n0.641460 0.664103 0.445702 Sr\n0.141460 0.335897 0.554298 Sr\n0.359720 0.336836 0.050759 Sr\n0.859720 0.663164 0.949241 Sr\n0.512697 0.837826 0.089167 Sr\n0.012697 0.162174 0.910833 Sr\n0.489349 0.163565 0.409812 Sr\n0.989349 0.836435 0.590188 Sr\n0.499379 0.499141 0.749815 Sr\n0.999379 0.500859 0.250185 Sr\n0.675303 0.993159 0.712987 Sr\n0.175303 0.006841 0.287013 Sr\n0.322493 0.006159 0.789279 Ca\n0.822493 0.993841 0.210721 Ca\n0.675239 0.224893 0.970978 Mn\n0.175239 0.775107 0.029022 Mn\n0.322630 0.774277 0.532930 Mn\n0.822630 0.225723 0.467070 Mn\n0.668254 0.427396 0.174063 Mn\n0.168254 0.572604 0.825937 Mn\n0.334537 0.574407 0.327318 Mn\n0.834537 0.425593 0.672682 Mn\n0.523058 0.147967 0.871065 O\n0.023058 0.852033 0.128935 O\n0.467479 0.851950 0.637356 O\n0.967479 0.148050 0.362644 O\n0.606902 0.492714 0.975557 O\n0.106902 0.507286 0.024443 O\n0.394064 0.507169 0.525475 O\n0.894064 0.492831 0.474525 O\n0.597144 0.157532 0.170447 O\n0.097144 0.842468 0.829553 O\n0.408678 0.840754 0.332863 O\n0.908678 0.159246 0.667137 O\n0.672063 0.324808 0.580564 O\n0.172063 0.675192 0.419436 O\n0.328492 0.678782 0.915955 O\n0.828492 0.321218 0.084045 O\n0.748178 0.671672 0.206480 O\n0.248178 0.328328 0.793520 O\n0.252649 0.337128 0.292504 O\n0.752649 0.662872 0.707496 O\n0.771628 0.991607 0.950976 O\n0.271628 0.008393 0.049024 O\n0.227760 0.007948 0.556323 O\n0.727760 0.992052 0.443677 O\n0.500842 0.499041 0.249971 O\n0.000842 0.500959 0.750029 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.741304008142978,
"density_atomic": 0.06897211603480413,
"volume": 695.9334113481257,
"volume_molar": 8.731268672344571,
"formula_full": "Sr12 Ca2 Mn8 O26",
"formula_reduced": "Sr6CaMn4O13",
"formula_anonymous": "AB4C6D13",
"energy": -355.64018621,
"energy_per_atom": -7.4091705460416675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -324.43418621,
"band_gap": 1.3496,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9992553,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.024000Z",
"spacegroup": 4
},
{
"id": "mp-1181336",
"created_at": "2022-09-04T14:40:01.384014Z",
"structure_string": "Fe4 P4 H24 N8 O16\n1.0\n6.453084 0.000000 0.000000\n0.000000 7.698018 0.000000\n0.000000 0.000000 10.238611\nFe P H N O\n4 4 24 8 16\ndirect\n0.750000 0.411534 0.340678 Fe\n0.750000 0.088466 0.840678 Fe\n0.250000 0.588466 0.659322 Fe\n0.250000 0.911534 0.159322 Fe\n0.750000 0.457344 0.661056 P\n0.750000 0.042656 0.161056 P\n0.250000 0.542656 0.338944 P\n0.250000 0.957344 0.838944 P\n0.621713 0.588621 0.129150 H\n0.878287 0.911379 0.629150 H\n0.121713 0.411379 0.870850 H\n0.378287 0.088621 0.370850 H\n0.378287 0.411379 0.870850 H\n0.121713 0.088621 0.370850 H\n0.878287 0.588621 0.129150 H\n0.621713 0.911379 0.629150 H\n0.750000 0.412845 0.074958 H\n0.750000 0.087155 0.574958 H\n0.250000 0.587155 0.925042 H\n0.250000 0.912845 0.425042 H\n0.378481 0.291945 0.546600 H\n0.121519 0.208055 0.046600 H\n0.878481 0.708055 0.453400 H\n0.621519 0.791945 0.953400 H\n0.621519 0.708055 0.453400 H\n0.878481 0.791945 0.953400 H\n0.121519 0.291945 0.546600 H\n0.378481 0.208055 0.046600 H\n0.750000 0.769896 0.320150 H\n0.750000 0.730104 0.820150 H\n0.250000 0.230104 0.679850 H\n0.250000 0.269896 0.179850 H\n0.750000 0.512290 0.141786 N\n0.750000 0.987710 0.641786 N\n0.250000 0.487710 0.858214 N\n0.250000 0.012290 0.358214 N\n0.750000 0.685178 0.397431 N\n0.750000 0.814822 0.897431 N\n0.250000 0.314822 0.602569 N\n0.250000 0.185178 0.102569 N\n0.559630 0.579949 0.665325 O\n0.940370 0.920051 0.165325 O\n0.059630 0.420051 0.334675 O\n0.440370 0.079949 0.834675 O\n0.440370 0.420051 0.334675 O\n0.059630 0.079949 0.834675 O\n0.940370 0.579949 0.665325 O\n0.559630 0.920051 0.165325 O\n0.750000 0.335561 0.781414 O\n0.750000 0.164439 0.281414 O\n0.250000 0.664439 0.218586 O\n0.250000 0.835561 0.718586 O\n0.750000 0.345964 0.533425 O\n0.750000 0.154036 0.033425 O\n0.250000 0.654036 0.466575 O\n0.250000 0.845964 0.966575 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Fe",
"P",
"H",
"N",
"O"
],
"chemical_system": "Fe-H-N-O-P",
"density": 2.414380054934154,
"density_atomic": 0.11010340334382501,
"volume": 508.61279760014503,
"volume_molar": 5.4695318919383284,
"formula_full": "Fe4 P4 H24 N8 O16",
"formula_reduced": "FePH6(NO2)2",
"formula_anonymous": "ABC2D4E6",
"energy": -355.64150371,
"energy_per_atom": -6.350741137678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.73750371,
"band_gap": 2.655,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0006602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.811000Z",
"spacegroup": 62
},
{
"id": "mp-1041051",
"created_at": "2022-09-04T14:39:49.738440Z",
"structure_string": "Ca6 V12 O24\n1.0\n3.145579 5.460542 0.000000\n-3.145579 5.460542 0.000000\n0.000000 0.038929 15.475474\nCa V O\n6 12 24\ndirect\n0.833338 0.833338 0.044818 Ca\n0.500641 0.500641 0.377528 Ca\n0.499599 0.499599 0.000701 Ca\n0.166442 0.166442 0.710219 Ca\n0.833026 0.833026 0.287556 Ca\n0.500183 0.500183 0.625853 Ca\n0.335599 0.829759 0.169646 V\n0.334864 0.334864 0.169929 V\n0.999726 0.500531 0.499503 V\n0.829759 0.335599 0.169646 V\n0.166574 0.166574 0.334898 V\n0.001017 0.001017 0.499338 V\n0.668687 0.158836 0.831074 V\n0.500531 0.999726 0.499503 V\n0.158836 0.668687 0.831074 V\n0.833836 0.833836 0.663028 V\n0.670504 0.670504 0.831127 V\n0.166691 0.166691 0.955543 V\n0.650666 0.650666 0.103781 O\n0.499792 0.499792 0.238144 O\n0.197911 0.651524 0.103886 O\n0.651524 0.197911 0.103886 O\n0.028599 0.444856 0.244845 O\n0.307831 0.307831 0.419915 O\n0.444856 0.028599 0.244845 O\n0.166973 0.166973 0.080762 O\n0.877884 0.312876 0.427309 O\n0.173232 0.173232 0.566817 O\n0.027810 0.027810 0.245718 O\n0.312876 0.877884 0.427309 O\n0.693221 0.122945 0.575256 O\n0.974423 0.974423 0.751758 O\n0.122945 0.693221 0.575256 O\n0.827448 0.827448 0.432376 O\n0.834564 0.834564 0.897733 O\n0.550470 0.969036 0.754212 O\n0.691088 0.691088 0.579341 O\n0.969036 0.550470 0.754212 O\n0.329487 0.832387 0.903327 O\n0.499047 0.499047 0.769990 O\n0.832387 0.329487 0.903327 O\n0.333733 0.333733 0.903859 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Ca",
"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.8598459741799407,
"density_atomic": 0.07900216375293198,
"volume": 531.6310086309663,
"volume_molar": 7.6227542056106055,
"formula_full": "Ca6 V12 O24",
"formula_reduced": "CaV2O4",
"formula_anonymous": "AB2C4",
"energy": -355.65858202,
"energy_per_atom": -8.468061476666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -318.77058202,
"band_gap": 0.0198,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.047000Z",
"spacegroup": 8
},
{
"id": "mp-1516849",
"created_at": "2022-09-04T14:46:14.562505Z",
"structure_string": "Ba4 Na4 Gd4 W4 O24\n1.0\n8.433057 0.000000 0.000000\n0.000000 8.450924 0.000000\n0.000000 0.000000 8.378520\nBa Na Gd W O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.500000 -0.000000 0.000000 Na\n-0.000000 -0.000000 0.500000 Na\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.020698 0.219893 0.270658 O\n0.979302 0.780107 0.270658 O\n0.979302 0.219893 0.729342 O\n0.020698 0.780107 0.729342 O\n0.277167 0.020717 0.222194 O\n0.277167 0.979283 0.777806 O\n0.722833 0.979283 0.222194 O\n0.722833 0.020717 0.777806 O\n0.220697 0.271488 0.019366 O\n0.779303 0.271488 0.980634 O\n0.220697 0.728512 0.980634 O\n0.779303 0.728512 0.019366 O\n0.479302 0.280107 0.229342 O\n0.520698 0.719893 0.229342 O\n0.520698 0.280107 0.770658 O\n0.479302 0.719893 0.770658 O\n0.222833 0.479283 0.277806 O\n0.222833 0.520717 0.722194 O\n0.777167 0.520717 0.277806 O\n0.777167 0.479283 0.722194 O\n0.279303 0.228512 0.480634 O\n0.720697 0.228512 0.519366 O\n0.279303 0.771488 0.519366 O\n0.720697 0.771488 0.480634 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Gd",
"W",
"O"
],
"chemical_system": "Ba-Gd-Na-O-W",
"density": 6.6453838014397775,
"density_atomic": 0.0669889929083506,
"volume": 597.1130220561018,
"volume_molar": 8.989746671127074,
"formula_full": "Ba4 Na4 Gd4 W4 O24",
"formula_reduced": "BaNaGdWO6",
"formula_anonymous": "ABCDE6",
"energy": -355.66921336,
"energy_per_atom": -8.891730334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -321.42921336,
"band_gap": 2.8728,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 28.0000017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.357000Z",
"spacegroup": 48
},
{
"id": "mp-756748",
"created_at": "2022-09-04T14:43:01.216934Z",
"structure_string": "Sc4 H12 Cl8 O40\n1.0\n7.487325 0.000000 0.000000\n0.000000 9.606034 0.000000\n0.000000 8.902620 11.730519\nSc H Cl O\n4 12 8 40\ndirect\n0.466939 0.208089 0.909934 Sc\n0.966939 0.791911 0.590066 Sc\n0.033061 0.208089 0.409934 Sc\n0.533061 0.791911 0.090066 Sc\n0.254003 0.969711 0.097118 H\n0.104360 0.737560 0.435004 H\n0.267229 0.702321 0.516922 H\n0.767229 0.297679 0.983078 H\n0.604360 0.262440 0.064996 H\n0.754003 0.030289 0.402882 H\n0.245997 0.969711 0.597118 H\n0.395640 0.737560 0.935004 H\n0.232771 0.702321 0.016922 H\n0.732771 0.297679 0.483078 H\n0.895640 0.262440 0.564996 H\n0.745997 0.030289 0.902882 H\n0.854235 0.855537 0.231115 Cl\n0.628604 0.504084 0.638487 Cl\n0.128604 0.495916 0.861513 Cl\n0.354235 0.144463 0.268885 Cl\n0.645765 0.855537 0.731115 Cl\n0.871396 0.504084 0.138487 Cl\n0.371396 0.495916 0.361513 Cl\n0.145765 0.144463 0.768885 Cl\n0.295866 0.228790 0.790655 O\n0.381580 0.616708 0.387411 O\n0.942431 0.713202 0.333796 O\n0.364921 0.988335 0.056114 O\n0.971647 0.941753 0.133355 O\n0.633574 0.408311 0.764587 O\n0.800238 0.599905 0.594831 O\n0.484746 0.628431 0.591995 O\n0.139332 0.728440 0.502828 O\n0.772662 0.976100 0.246003 O\n0.984746 0.371569 0.908005 O\n0.300238 0.400095 0.905169 O\n0.272662 0.023900 0.253997 O\n0.133574 0.591689 0.735413 O\n0.639332 0.271560 0.997172 O\n0.471647 0.058247 0.366645 O\n0.864921 0.011665 0.443886 O\n0.795866 0.771210 0.709345 O\n0.118420 0.616708 0.887411 O\n0.442431 0.286798 0.166204 O\n0.557569 0.713202 0.833796 O\n0.881580 0.383292 0.112589 O\n0.204134 0.228790 0.290655 O\n0.135079 0.988335 0.556114 O\n0.528353 0.941753 0.633355 O\n0.360668 0.728440 0.002828 O\n0.866426 0.408311 0.264587 O\n0.727338 0.976100 0.746003 O\n0.699762 0.599905 0.094831 O\n0.015254 0.628431 0.091995 O\n0.227338 0.023900 0.753997 O\n0.860668 0.271560 0.497172 O\n0.515254 0.371569 0.408005 O\n0.199762 0.400095 0.405169 O\n0.366426 0.591689 0.235413 O\n0.028353 0.058247 0.866645 O\n0.635079 0.011665 0.943886 O\n0.057569 0.286798 0.666204 O\n0.618420 0.383292 0.612589 O\n0.704134 0.771210 0.209345 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sc",
"H",
"Cl",
"O"
],
"chemical_system": "Cl-H-O-Sc",
"density": 2.1955230938603587,
"density_atomic": 0.07585635010651504,
"volume": 843.6999659241878,
"volume_molar": 7.93887492812916,
"formula_full": "Sc4 H12 Cl8 O40",
"formula_reduced": "ScH3(ClO5)2",
"formula_anonymous": "AB2C3D10",
"energy": -355.67215304,
"energy_per_atom": -5.55737739125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.19215304,
"band_gap": 4.1304,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014592,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.908000Z",
"spacegroup": 14
},
{
"id": "mp-768707",
"created_at": "2022-09-04T14:44:13.689445Z",
"structure_string": "Li8 Fe4 P4 C4 O28\n1.0\n6.499020 0.000000 0.000000\n0.000000 9.373698 0.000000\n0.000000 4.713680 9.042913\nLi Fe P C O\n8 4 4 4 28\ndirect\n0.255809 0.098805 0.315456 Li\n0.244191 0.098805 0.815456 Li\n0.036754 0.279218 0.483877 Li\n0.463246 0.279218 0.983877 Li\n0.963246 0.720782 0.516123 Li\n0.536754 0.720782 0.016123 Li\n0.744191 0.901195 0.684544 Li\n0.755809 0.901195 0.184544 Li\n0.745624 0.329276 0.685693 Fe\n0.754376 0.329276 0.185693 Fe\n0.254376 0.670724 0.314307 Fe\n0.245624 0.670724 0.814307 Fe\n0.247537 0.418505 0.677763 P\n0.252463 0.418505 0.177763 P\n0.752463 0.581495 0.322237 P\n0.747537 0.581495 0.822237 P\n0.763643 0.042310 0.382288 C\n0.736357 0.042310 0.882288 C\n0.236357 0.957690 0.617712 C\n0.263643 0.957690 0.117712 C\n0.746778 0.074929 0.741806 O\n0.753222 0.074929 0.241806 O\n0.213792 0.101054 0.511084 O\n0.764097 0.169224 0.404817 O\n0.286208 0.101054 0.011084 O\n0.735903 0.169224 0.904817 O\n0.067384 0.299041 0.699146 O\n0.440604 0.321303 0.680536 O\n0.059396 0.321303 0.180536 O\n0.432616 0.299041 0.199146 O\n0.784842 0.422144 0.468878 O\n0.233339 0.462966 0.306977 O\n0.715158 0.422144 0.968878 O\n0.266661 0.462966 0.806977 O\n0.766661 0.537034 0.693023 O\n0.215158 0.577856 0.531122 O\n0.733339 0.537034 0.193023 O\n0.284842 0.577856 0.031122 O\n0.559396 0.678697 0.319464 O\n0.932616 0.700959 0.300854 O\n0.940604 0.678697 0.819464 O\n0.567384 0.700959 0.800854 O\n0.235903 0.830776 0.595183 O\n0.786208 0.898946 0.488916 O\n0.264097 0.830776 0.095183 O\n0.713792 0.898946 0.988916 O\n0.253222 0.925071 0.258194 O\n0.246778 0.925071 0.758194 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O-P",
"density": 2.7093119549058793,
"density_atomic": 0.08713127194348914,
"volume": 550.8929105399887,
"volume_molar": 6.911572189495624,
"formula_full": "Li8 Fe4 P4 C4 O28",
"formula_reduced": "Li2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -355.68301919,
"energy_per_atom": -7.410062899791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -327.42301919,
"band_gap": 2.449,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0063035,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.327000Z",
"spacegroup": 14
},
{
"id": "mp-1220216",
"created_at": "2022-09-04T14:47:23.814623Z",
"structure_string": "Ni15 Mo17 P12\n1.0\n7.037802 0.000000 0.000000\n-3.497448 6.130539 0.000000\n-0.687116 -2.666577 13.047530\nNi Mo P\n15 17 12\ndirect\n0.781198 0.168647 0.748840 Ni\n0.779924 0.666817 0.249310 Ni\n0.220076 0.333183 0.750690 Ni\n0.218802 0.831353 0.251160 Ni\n0.364978 0.033948 0.749482 Ni\n0.364517 0.533148 0.248916 Ni\n0.635483 0.466852 0.751084 Ni\n0.635022 0.966052 0.250518 Ni\n0.500539 0.748558 0.749005 Ni\n0.499461 0.251442 0.250995 Ni\n0.644301 0.296241 0.915619 Ni\n0.643750 0.795501 0.415342 Ni\n0.356250 0.204499 0.584658 Ni\n0.355699 0.703759 0.084381 Ni\n0.000000 0.500000 0.500000 Ni\n0.941625 0.915033 0.777793 Mo\n0.941742 0.413124 0.285675 Mo\n0.058258 0.586876 0.714325 Mo\n0.058375 0.084967 0.222207 Mo\n0.703286 0.631343 0.578938 Mo\n0.698628 0.133580 0.081495 Mo\n0.301372 0.866420 0.918505 Mo\n0.296714 0.368657 0.421062 Mo\n0.431541 0.851548 0.570553 Mo\n0.441100 0.357843 0.072179 Mo\n0.558900 0.642157 0.927821 Mo\n0.568459 0.148452 0.429447 Mo\n0.075690 0.391281 0.923916 Mo\n0.075211 0.884059 0.424751 Mo\n0.924789 0.115941 0.575249 Mo\n0.924310 0.608719 0.076084 Mo\n0.000000 0.000000 0.000000 Mo\n0.701936 0.015327 0.888745 P\n0.708194 0.517337 0.392906 P\n0.291806 0.482663 0.607094 P\n0.298064 0.984673 0.111255 P\n0.298686 0.215539 0.883557 P\n0.298970 0.716448 0.386136 P\n0.701030 0.283552 0.613864 P\n0.701314 0.784461 0.116443 P\n0.096963 0.881331 0.615073 P\n0.097154 0.382310 0.118358 P\n0.902846 0.617690 0.881642 P\n0.903037 0.118669 0.384927 P\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ni",
"Mo",
"P"
],
"chemical_system": "Mo-Ni-P",
"density": 8.504322001821539,
"density_atomic": 0.07816074107959989,
"volume": 562.9424618068788,
"volume_molar": 7.704815329049882,
"formula_full": "Ni15 Mo17 P12",
"formula_reduced": "Ni15Mo17P12",
"formula_anonymous": "A12B15C17",
"energy": -355.69702891,
"energy_per_atom": -8.084023384318181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -355.69702891,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019439,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.046000Z",
"spacegroup": 2
}
]
}