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_uncorrected&page=11513",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy_uncorrected&page=11511",
"results": [
{
"id": "mp-1194720",
"created_at": "2022-09-04T14:44:14.922562Z",
"structure_string": "Zn6 H48 C24 Br22 O12\n1.0\n8.211148 0.000000 0.000000\n3.657324 13.516144 0.000000\n3.843342 3.780983 15.910995\nZn H C Br O\n6 48 24 22 12\ndirect\n0.889012 0.334920 0.226781 Zn\n0.110988 0.665080 0.773219 Zn\n0.949520 0.051919 0.235191 Zn\n0.050480 0.948081 0.764809 Zn\n0.847762 0.813354 0.272963 Zn\n0.152238 0.186646 0.727037 Zn\n0.536179 0.567152 0.115556 H\n0.463821 0.432848 0.884444 H\n0.480528 0.452988 0.184827 H\n0.519472 0.547012 0.815173 H\n0.502517 0.568086 0.268468 H\n0.497483 0.431914 0.731532 H\n0.716027 0.575820 0.213564 H\n0.283973 0.424180 0.786436 H\n0.813873 0.498285 0.350417 H\n0.186127 0.501715 0.649583 H\n0.603429 0.480277 0.403508 H\n0.396571 0.519723 0.596492 H\n0.705670 0.293685 0.436049 H\n0.294330 0.706315 0.563951 H\n0.845482 0.349527 0.469096 H\n0.154518 0.650473 0.530904 H\n0.066680 0.220405 0.458212 H\n0.933320 0.779595 0.541788 H\n0.199099 0.247844 0.358141 H\n0.800901 0.752156 0.641859 H\n0.177460 0.062056 0.412392 H\n0.822540 0.937944 0.587608 H\n0.953745 0.099855 0.406666 H\n0.046255 0.900145 0.593334 H\n0.376086 0.112225 0.276669 H\n0.623914 0.887775 0.723331 H\n0.318939 0.994548 0.284283 H\n0.681061 0.005452 0.715717 H\n0.425405 0.061384 0.136174 H\n0.574595 0.938616 0.863826 H\n0.298754 0.186980 0.140173 H\n0.701246 0.813020 0.859827 H\n0.289836 0.074351 0.020939 H\n0.710164 0.925649 0.979061 H\n0.068715 0.068407 0.043769 H\n0.931285 0.931593 0.956231 H\n0.123024 0.228519 0.946701 H\n0.876976 0.771481 0.053299 H\n0.208824 0.260408 0.021980 H\n0.791176 0.739592 0.978020 H\n0.983602 0.409940 0.002897 H\n0.016398 0.590060 0.997103 H\n0.875739 0.364603 0.944384 H\n0.124261 0.635397 0.055616 H\n0.632088 0.355049 0.073905 H\n0.367912 0.644951 0.926095 H\n0.660217 0.477988 0.010272 H\n0.339783 0.522012 0.989728 H\n0.580683 0.498297 0.162709 C\n0.419317 0.501703 0.837291 C\n0.619946 0.527833 0.234906 C\n0.380054 0.472167 0.765094 C\n0.723558 0.447174 0.366759 C\n0.276442 0.552826 0.633241 C\n0.800348 0.342598 0.414538 C\n0.199652 0.657402 0.585462 C\n0.079196 0.223717 0.390898 C\n0.920804 0.776283 0.609102 C\n0.079087 0.119700 0.380178 C\n0.920913 0.880300 0.619822 C\n0.288036 0.077522 0.258902 C\n0.711964 0.922478 0.741098 C\n0.304338 0.104917 0.164413 C\n0.695662 0.895083 0.835587 C\n0.161848 0.106448 0.052372 C\n0.838152 0.893552 0.947628 C\n0.116535 0.219585 0.014894 C\n0.883465 0.780415 0.985106 C\n0.889677 0.363583 0.008537 C\n0.110323 0.636417 0.991463 C\n0.718186 0.409227 0.053672 C\n0.281814 0.590773 0.946328 C\n0.153013 0.379889 0.162011 Br\n0.846987 0.620111 0.837989 Br\n0.723121 0.200168 0.255720 Br\n0.276879 0.799832 0.744280 Br\n0.988383 0.892621 0.347747 Br\n0.011617 0.107379 0.652253 Br\n0.814992 0.969482 0.155952 Br\n0.185008 0.030518 0.844048 Br\n0.024383 0.658952 0.240612 Br\n0.975617 0.341048 0.759388 Br\n0.556731 0.790478 0.336768 Br\n0.443269 0.209522 0.663232 Br\n0.435690 0.807990 0.168667 Br\n0.564310 0.192010 0.831333 Br\n0.335938 0.818384 0.043605 Br\n0.664062 0.181616 0.956395 Br\n0.506675 0.940495 0.459648 Br\n0.493325 0.059505 0.540352 Br\n0.290622 0.375023 0.495809 Br\n0.709378 0.624977 0.504191 Br\n0.171973 0.503986 0.383433 Br\n0.828027 0.496014 0.616567 Br\n0.737547 0.439613 0.125871 O\n0.262453 0.560387 0.874129 O\n0.687624 0.433919 0.290538 O\n0.312376 0.566081 0.709462 O\n0.942744 0.301250 0.356754 O\n0.057256 0.698750 0.643246 O\n0.112067 0.117502 0.291992 O\n0.887933 0.882498 0.708008 O\n0.162979 0.079194 0.142269 O\n0.837021 0.920806 0.857731 O\n0.948091 0.261091 0.052626 O\n0.051909 0.738909 0.947374 O\n",
"nsites": 112,
"nelements": 5,
"elements": [
"Zn",
"H",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-H-O-Zn",
"density": 2.519204128150656,
"density_atomic": 0.06342551368838051,
"volume": 1765.8508932268733,
"volume_molar": 9.494823785878538,
"formula_full": "Zn6 H48 C24 Br22 O12",
"formula_reduced": "Zn3H24C12Br11O6",
"formula_anonymous": "A3B6C11D12E24",
"energy": -538.93992299,
"energy_per_atom": -4.811963598125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.69592299,
"band_gap": 1.5606,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2923474,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.197000Z",
"spacegroup": 2
},
{
"id": "mp-558263",
"created_at": "2022-09-04T14:39:08.197024Z",
"structure_string": "Y2 H48 C18 N12 Cl6 O6\n1.0\n7.342109 -7.068691 0.000000\n7.342109 7.068691 0.000000\n0.536653 0.000000 10.177670\nY H C N Cl O\n2 48 18 12 6 6\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.195114 0.855462 0.742210 H\n0.945400 0.509725 0.646811 H\n0.846561 0.339061 0.440185 H\n0.432393 0.925330 0.179637 H\n0.509725 0.646811 0.945400 H\n0.353189 0.054600 0.490275 H\n0.532929 0.780944 0.203126 H\n0.849411 0.868055 0.365357 H\n0.257790 0.804886 0.144538 H\n0.093325 0.404631 0.206122 H\n0.793878 0.906675 0.595369 H\n0.668559 0.789030 0.591180 H\n0.742210 0.195114 0.855462 H\n0.404631 0.206122 0.093325 H\n0.567607 0.074670 0.820363 H\n0.820363 0.567607 0.074670 H\n0.203126 0.532929 0.780944 H\n0.591180 0.668559 0.789030 H\n0.331441 0.210970 0.408820 H\n0.646811 0.945400 0.509725 H\n0.559815 0.153439 0.660939 H\n0.179637 0.432393 0.925330 H\n0.339061 0.440185 0.846561 H\n0.925330 0.179637 0.432393 H\n0.365357 0.849411 0.868055 H\n0.855462 0.742210 0.195114 H\n0.868055 0.365357 0.849411 H\n0.490275 0.353189 0.054600 H\n0.210970 0.408820 0.331441 H\n0.074670 0.820363 0.567607 H\n0.408820 0.331441 0.210970 H\n0.660939 0.559815 0.153439 H\n0.150589 0.131945 0.634643 H\n0.467071 0.219056 0.796874 H\n0.804886 0.144538 0.257790 H\n0.780944 0.203126 0.532929 H\n0.796874 0.467071 0.219056 H\n0.906675 0.595369 0.793878 H\n0.219056 0.796874 0.467071 H\n0.595369 0.793878 0.906675 H\n0.206122 0.093325 0.404631 H\n0.634643 0.150589 0.131945 H\n0.440185 0.846561 0.339061 H\n0.144538 0.257790 0.804886 H\n0.131945 0.634643 0.150589 H\n0.054600 0.490275 0.353189 H\n0.153439 0.660939 0.559815 H\n0.789030 0.591180 0.668559 H\n0.767030 0.560529 0.169841 C\n0.830159 0.232970 0.439471 C\n0.866297 0.534521 0.719545 C\n0.534521 0.719545 0.866297 C\n0.280455 0.133703 0.465479 C\n0.700922 0.362771 0.745976 C\n0.362771 0.745976 0.700922 C\n0.719545 0.866297 0.534521 C\n0.133703 0.465479 0.280455 C\n0.745976 0.700922 0.362771 C\n0.232970 0.439471 0.830159 C\n0.465479 0.280455 0.133703 C\n0.560529 0.169841 0.767030 C\n0.637229 0.254024 0.299078 C\n0.169841 0.767030 0.560529 C\n0.254024 0.299078 0.637229 C\n0.439471 0.830159 0.232970 C\n0.299078 0.637229 0.254024 C\n0.781824 0.812342 0.417100 N\n0.417100 0.781824 0.812342 N\n0.243633 0.800787 0.672828 N\n0.812342 0.417100 0.781824 N\n0.327172 0.756367 0.199213 N\n0.187658 0.582900 0.218176 N\n0.672828 0.243633 0.800787 N\n0.756367 0.199213 0.327172 N\n0.199213 0.327172 0.756367 N\n0.800787 0.672828 0.243633 N\n0.582900 0.218176 0.187658 N\n0.218176 0.187658 0.582900 N\n0.741677 0.979359 0.033935 Cl\n0.966065 0.258323 0.020641 Cl\n0.033935 0.741677 0.979359 Cl\n0.258323 0.020641 0.966065 Cl\n0.020641 0.966065 0.258323 Cl\n0.979359 0.033935 0.741677 Cl\n0.578585 0.334528 0.376439 O\n0.334528 0.376439 0.578585 O\n0.376439 0.578585 0.334528 O\n0.623561 0.421415 0.665472 O\n0.665472 0.623561 0.421415 O\n0.421415 0.665472 0.623561 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Y",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Y",
"density": 1.4448128036479473,
"density_atomic": 0.08708626032173551,
"volume": 1056.4238223126235,
"volume_molar": 6.915144521938965,
"formula_full": "Y2 H48 C18 N12 Cl6 O6",
"formula_reduced": "YH24C9N6(ClO)3",
"formula_anonymous": "AB3C3D6E9F24",
"energy": -542.87997668,
"energy_per_atom": -5.900869311739131,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.74197668,
"band_gap": 4.482,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.337000Z",
"spacegroup": 148
},
{
"id": "mp-1176895",
"created_at": "2022-09-04T14:48:24.188989Z",
"structure_string": "Li8 Mn7 Sn1 P12 O48\n1.0\n8.570248 0.000000 0.000000\n0.278467 8.858846 0.000000\n0.041280 0.013059 12.083549\nLi Mn Sn P O\n8 7 1 12 48\ndirect\n0.214545 0.275380 0.819061 Li\n0.216223 0.219591 0.181883 Li\n0.282121 0.782396 0.681938 Li\n0.282765 0.727145 0.315720 Li\n0.715703 0.276491 0.682616 Li\n0.720919 0.216849 0.316678 Li\n0.781834 0.780349 0.819974 Li\n0.785413 0.727696 0.175272 Li\n0.250174 0.035413 0.388401 Mn\n0.247605 0.462253 0.613589 Mn\n0.250997 0.964961 0.885591 Mn\n0.251200 0.537729 0.110526 Mn\n0.747476 0.461382 0.887370 Mn\n0.749256 0.035667 0.111921 Mn\n0.751570 0.964888 0.614507 Mn\n0.749172 0.539236 0.386025 Sn\n0.039301 0.747985 0.500797 P\n0.465312 0.254505 0.999696 P\n0.533136 0.744550 0.000453 P\n0.968022 0.250219 0.501346 P\n0.105429 0.604406 0.850607 P\n0.104931 0.894780 0.142015 P\n0.388837 0.394358 0.351788 P\n0.397155 0.106094 0.647716 P\n0.604582 0.900508 0.354098 P\n0.601646 0.605231 0.654685 P\n0.895652 0.396187 0.143993 P\n0.895007 0.105231 0.853947 P\n0.059962 0.358762 0.575070 O\n0.063793 0.141686 0.427482 O\n0.076068 0.105283 0.842363 O\n0.076999 0.399768 0.154683 O\n0.147793 0.830658 0.422249 O\n0.144382 0.657003 0.585885 O\n0.153756 0.559187 0.969768 O\n0.150683 0.931548 0.023627 O\n0.157108 0.760546 0.816688 O\n0.160329 0.730533 0.175497 O\n0.178282 0.479187 0.773163 O\n0.173752 0.010705 0.221331 O\n0.328151 0.989386 0.729338 O\n0.318834 0.519410 0.273452 O\n0.337234 0.237953 0.318718 O\n0.340722 0.269947 0.679273 O\n0.344634 0.440876 0.471139 O\n0.348868 0.062426 0.532113 O\n0.357220 0.172975 0.921100 O\n0.359210 0.344539 0.085421 O\n0.423558 0.900212 0.343100 O\n0.420563 0.602581 0.662996 O\n0.438773 0.852419 0.926079 O\n0.439285 0.638242 0.075587 O\n0.559177 0.359558 0.923978 O\n0.560421 0.145946 0.073693 O\n0.571904 0.394199 0.342400 O\n0.578655 0.105047 0.659066 O\n0.641794 0.653821 0.916840 O\n0.639575 0.827797 0.079307 O\n0.654764 0.935393 0.471322 O\n0.651236 0.556814 0.537467 O\n0.654637 0.762177 0.685366 O\n0.659281 0.737409 0.317828 O\n0.676996 0.480695 0.731745 O\n0.675144 0.015537 0.273413 O\n0.826606 0.987403 0.773981 O\n0.822430 0.523086 0.220176 O\n0.838027 0.268731 0.821784 O\n0.843663 0.241196 0.180537 O\n0.848589 0.436654 0.024643 O\n0.845965 0.063018 0.970554 O\n0.859643 0.335495 0.415870 O\n0.860741 0.170161 0.582254 O\n0.922982 0.895322 0.153762 O\n0.923600 0.602180 0.842659 O\n0.941053 0.855654 0.573803 O\n0.947173 0.639397 0.429225 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Sn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-Sn",
"density": 3.0742525384228734,
"density_atomic": 0.08284161239834457,
"volume": 917.4133361209023,
"volume_molar": 7.269463480554298,
"formula_full": "Li8 Mn7 Sn1 P12 O48",
"formula_reduced": "Li8Mn7Sn(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -575.41291606,
"energy_per_atom": -7.571222579736843,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.76091606,
"band_gap": 0.3447,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 25.1731334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:29.568000Z",
"spacegroup": 1
},
{
"id": "mp-1225460",
"created_at": "2022-09-04T14:46:12.337382Z",
"structure_string": "Fe4 H36 S8 O48\n1.0\n5.559847 0.000000 0.000000\n0.000000 9.764874 0.000000\n0.000000 0.000000 18.369308\nFe H S O\n4 36 8 48\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.935851 0.994671 0.250000 H\n0.564149 0.494671 0.250000 H\n0.064149 0.005329 0.750000 H\n0.435851 0.505329 0.750000 H\n0.663934 0.913108 0.097300 H\n0.836066 0.413108 0.402700 H\n0.336066 0.086892 0.597300 H\n0.163934 0.586892 0.902700 H\n0.336066 0.086892 0.902700 H\n0.163934 0.586892 0.597300 H\n0.663934 0.913108 0.402700 H\n0.836066 0.413108 0.097300 H\n0.946966 0.830981 0.204995 H\n0.553034 0.330981 0.295005 H\n0.053034 0.169019 0.704995 H\n0.446966 0.669019 0.795005 H\n0.053034 0.169019 0.795005 H\n0.446966 0.669019 0.704995 H\n0.946966 0.830981 0.295005 H\n0.553034 0.330981 0.204995 H\n0.684606 0.074745 0.102642 H\n0.815394 0.574745 0.397358 H\n0.315394 0.925255 0.602642 H\n0.184606 0.425255 0.897358 H\n0.315394 0.925255 0.897358 H\n0.184606 0.425255 0.602642 H\n0.684606 0.074745 0.397358 H\n0.815394 0.574745 0.102642 H\n0.997492 0.186765 0.206310 H\n0.502508 0.686765 0.293690 H\n0.002508 0.813235 0.706310 H\n0.497492 0.313235 0.793690 H\n0.002508 0.813235 0.793690 H\n0.497492 0.313235 0.706310 H\n0.997492 0.186765 0.293690 H\n0.502508 0.686765 0.206310 H\n0.211980 0.736157 0.088703 S\n0.288020 0.236157 0.411297 S\n0.788020 0.263843 0.588703 S\n0.711980 0.763843 0.911297 S\n0.788020 0.263843 0.911297 S\n0.711980 0.763843 0.588703 S\n0.211980 0.736157 0.411297 S\n0.288020 0.236157 0.088703 S\n0.950846 0.133592 0.250000 O\n0.549154 0.633592 0.250000 O\n0.049154 0.866408 0.750000 O\n0.450846 0.366408 0.750000 O\n0.164194 0.823686 0.022984 O\n0.335806 0.323686 0.477016 O\n0.835806 0.176314 0.522984 O\n0.664194 0.676314 0.977016 O\n0.835806 0.176314 0.977016 O\n0.664194 0.676314 0.522984 O\n0.164194 0.823686 0.477016 O\n0.335806 0.323686 0.022984 O\n0.777715 0.990400 0.091960 O\n0.722285 0.490400 0.408040 O\n0.222285 0.009600 0.591960 O\n0.277715 0.509600 0.908040 O\n0.222285 0.009600 0.908040 O\n0.277715 0.509600 0.591960 O\n0.777715 0.990400 0.408040 O\n0.722285 0.490400 0.091960 O\n0.423906 0.787466 0.128420 O\n0.076094 0.287466 0.371580 O\n0.576094 0.212534 0.628420 O\n0.923906 0.712534 0.871580 O\n0.576094 0.212534 0.871580 O\n0.923906 0.712534 0.628420 O\n0.423906 0.787466 0.371580 O\n0.076094 0.287466 0.128420 O\n0.253221 0.593492 0.060818 O\n0.246779 0.093492 0.439182 O\n0.746779 0.406508 0.560818 O\n0.753221 0.906508 0.939182 O\n0.746779 0.406508 0.939182 O\n0.753221 0.906508 0.560818 O\n0.253221 0.593492 0.439182 O\n0.246779 0.093492 0.060818 O\n0.995489 0.728076 0.135588 O\n0.504511 0.228076 0.364412 O\n0.004511 0.271924 0.635588 O\n0.495489 0.771924 0.864412 O\n0.004511 0.271924 0.864412 O\n0.495489 0.771924 0.635588 O\n0.995489 0.728076 0.364412 O\n0.504511 0.228076 0.135588 O\n0.900842 0.883853 0.250000 O\n0.599158 0.383853 0.250000 O\n0.099158 0.116147 0.750000 O\n0.400842 0.616147 0.750000 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Fe",
"H",
"S",
"O"
],
"chemical_system": "Fe-H-O-S",
"density": 2.1381834027503372,
"density_atomic": 0.09626068607191375,
"volume": 997.2918739461404,
"volume_molar": 6.256075045528995,
"formula_full": "Fe4 H36 S8 O48",
"formula_reduced": "FeH9(SO6)2",
"formula_anonymous": "AB2C9D12",
"energy": -572.77872746,
"energy_per_atom": -5.966445077708333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.77872746,
"band_gap": 2.5427,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9998118,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.678000Z",
"spacegroup": 62
},
{
"id": "mp-1194914",
"created_at": "2022-09-04T14:44:20.603973Z",
"structure_string": "Ba14 V12 Co2 Cl8 O42\n1.0\n5.382244 -8.516678 0.000000\n5.382244 8.516678 0.000000\n0.000000 0.000000 15.033496\nBa V Co Cl O\n14 12 2 8 42\ndirect\n0.544765 0.846762 0.250000 Ba\n0.153238 0.455235 0.750000 Ba\n0.455235 0.153238 0.750000 Ba\n0.846762 0.544765 0.250000 Ba\n0.545420 0.836822 0.960482 Ba\n0.163178 0.454580 0.039518 Ba\n0.545420 0.836822 0.539518 Ba\n0.163178 0.454580 0.460482 Ba\n0.454580 0.163178 0.039518 Ba\n0.836822 0.545420 0.960482 Ba\n0.454580 0.163178 0.460482 Ba\n0.836822 0.545420 0.539518 Ba\n0.865937 0.865937 0.750000 Ba\n0.134063 0.134063 0.250000 Ba\n0.492639 0.492639 0.137536 V\n0.507361 0.507361 0.862464 V\n0.492639 0.492639 0.362464 V\n0.507361 0.507361 0.637536 V\n0.825737 0.168203 0.868570 V\n0.831797 0.174263 0.131430 V\n0.825737 0.168203 0.631430 V\n0.831797 0.174263 0.368570 V\n0.174263 0.831797 0.131430 V\n0.168203 0.825737 0.868570 V\n0.174263 0.831797 0.368570 V\n0.168203 0.825737 0.631430 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.816702 0.816702 0.110810 Cl\n0.183298 0.183298 0.889190 Cl\n0.816702 0.816702 0.389190 Cl\n0.183298 0.183298 0.610810 Cl\n0.509514 0.841148 0.750000 Cl\n0.158852 0.490486 0.250000 Cl\n0.490486 0.158852 0.250000 Cl\n0.841148 0.509514 0.750000 Cl\n0.558156 0.558156 0.250000 O\n0.441844 0.441844 0.750000 O\n0.333281 0.333281 0.126790 O\n0.666719 0.666719 0.873210 O\n0.333281 0.333281 0.373210 O\n0.666719 0.666719 0.626790 O\n0.945694 0.332606 0.911998 O\n0.667394 0.054306 0.088002 O\n0.945694 0.332606 0.588002 O\n0.667394 0.054306 0.411998 O\n0.054306 0.667394 0.088002 O\n0.332606 0.945694 0.911998 O\n0.054306 0.667394 0.411998 O\n0.332606 0.945694 0.588002 O\n0.874806 0.167761 0.750000 O\n0.832239 0.125194 0.250000 O\n0.125194 0.832239 0.250000 O\n0.167761 0.874806 0.750000 O\n0.837623 0.014056 0.914809 O\n0.985944 0.162377 0.085191 O\n0.837623 0.014056 0.585191 O\n0.985944 0.162377 0.414809 O\n0.162377 0.985944 0.085191 O\n0.014056 0.837623 0.914809 O\n0.162377 0.985944 0.414809 O\n0.014056 0.837623 0.585191 O\n0.650204 0.145083 0.884015 O\n0.854917 0.349796 0.115985 O\n0.650204 0.145083 0.615985 O\n0.854917 0.349796 0.384015 O\n0.349796 0.854917 0.115985 O\n0.145083 0.650204 0.884015 O\n0.349796 0.854917 0.384015 O\n0.145083 0.650204 0.615985 O\n0.460196 0.630453 0.091050 O\n0.369547 0.539804 0.908950 O\n0.460196 0.630453 0.408950 O\n0.369547 0.539804 0.591050 O\n0.539804 0.369547 0.908950 O\n0.630453 0.460196 0.091050 O\n0.539804 0.369547 0.591050 O\n0.630453 0.460196 0.408950 O\n",
"nsites": 78,
"nelements": 5,
"elements": [
"Ba",
"V",
"Co",
"Cl",
"O"
],
"chemical_system": "Ba-Cl-Co-O-V",
"density": 4.346230210272838,
"density_atomic": 0.05659408082306882,
"volume": 1378.2360074696314,
"volume_molar": 10.640937483951966,
"formula_full": "Ba14 V12 Co2 Cl8 O42",
"formula_reduced": "Ba7V6CoCl4O21",
"formula_anonymous": "AB4C6D7E21",
"energy": -588.24190254,
"energy_per_atom": -7.541562853076923,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.79990254,
"band_gap": 1.3615,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.9802006,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.028000Z",
"spacegroup": 63
},
{
"id": "mp-1200027",
"created_at": "2022-09-04T14:42:09.420205Z",
"structure_string": "Nb4 C16 N12 O52\n1.0\n9.125366 0.000000 0.000000\n0.000000 12.824368 0.000000\n0.000000 0.995165 16.190486\nNb C N O\n4 16 12 52\ndirect\n0.937779 0.199098 0.872331 Nb\n0.937779 0.800902 0.627669 Nb\n0.062221 0.800902 0.127669 Nb\n0.062221 0.199098 0.372331 Nb\n0.674916 0.458563 0.081880 C\n0.674916 0.541437 0.418120 C\n0.325084 0.541437 0.918120 C\n0.325084 0.458563 0.581880 C\n0.545546 0.269732 0.971372 C\n0.545546 0.730268 0.528628 C\n0.454454 0.730268 0.028628 C\n0.454454 0.269732 0.471372 C\n0.462069 0.121813 0.795530 C\n0.462069 0.878187 0.704470 C\n0.537931 0.878187 0.204470 C\n0.537931 0.121813 0.295530 C\n0.678221 0.004081 0.902987 C\n0.678221 0.995919 0.597013 C\n0.321779 0.995919 0.097013 C\n0.321779 0.004081 0.402987 C\n0.863410 0.062101 0.122254 N\n0.863410 0.937899 0.377746 N\n0.136590 0.937899 0.877746 N\n0.136590 0.062101 0.622254 N\n0.719492 0.293494 0.621926 N\n0.719492 0.706506 0.878074 N\n0.280508 0.706506 0.378074 N\n0.280508 0.293494 0.121926 N\n0.778472 0.377620 0.306974 N\n0.778472 0.622380 0.193026 N\n0.221528 0.622380 0.693026 N\n0.221528 0.377620 0.806974 N\n0.043895 0.137080 0.975583 O\n0.043895 0.862920 0.524417 O\n0.956105 0.862920 0.024417 O\n0.956105 0.137080 0.475583 O\n0.138481 0.201504 0.926646 O\n0.138481 0.798496 0.573354 O\n0.861519 0.798496 0.073354 O\n0.861519 0.201504 0.426646 O\n0.903857 0.157992 0.753390 O\n0.903857 0.842008 0.746610 O\n0.096143 0.842008 0.246610 O\n0.096143 0.157992 0.253390 O\n0.033835 0.215046 0.759017 O\n0.033835 0.784954 0.740983 O\n0.966165 0.784954 0.240983 O\n0.966165 0.215046 0.259017 O\n0.615158 0.234896 0.027671 O\n0.615158 0.765104 0.472329 O\n0.384842 0.765104 0.972329 O\n0.384842 0.234896 0.527671 O\n0.656056 0.411800 0.145579 O\n0.656056 0.588200 0.354421 O\n0.343944 0.588200 0.854421 O\n0.343944 0.411800 0.645579 O\n0.692524 0.504579 0.017557 O\n0.692524 0.495421 0.482443 O\n0.307476 0.495421 0.982443 O\n0.307476 0.504579 0.517557 O\n0.842006 0.312101 0.891804 O\n0.842006 0.687899 0.608196 O\n0.157994 0.687899 0.108196 O\n0.157994 0.312101 0.391804 O\n0.474595 0.302710 0.915211 O\n0.474595 0.697290 0.584789 O\n0.525405 0.697290 0.084789 O\n0.525405 0.302710 0.415211 O\n0.342938 0.121261 0.774203 O\n0.342938 0.878739 0.725797 O\n0.657062 0.878739 0.225797 O\n0.657062 0.121261 0.274203 O\n0.596179 0.934513 0.902512 O\n0.596179 0.065487 0.597488 O\n0.403821 0.065487 0.097488 O\n0.403821 0.934513 0.402512 O\n0.760751 0.074763 0.905681 O\n0.760751 0.925237 0.594319 O\n0.239249 0.925237 0.094319 O\n0.239249 0.074763 0.405681 O\n0.886014 0.500000 0.750000 O\n0.113986 0.500000 0.250000 O\n0.751133 0.500000 0.750000 O\n0.248867 0.500000 0.250000 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Nb",
"C",
"N",
"O"
],
"chemical_system": "C-N-Nb-O",
"density": 1.3705563921957404,
"density_atomic": 0.04433361410429207,
"volume": 1894.724842472694,
"volume_molar": 13.583690122427846,
"formula_full": "Nb4 C16 N12 O52",
"formula_reduced": "NbC4N3O13",
"formula_anonymous": "AB3C4D13",
"energy": -539.18722238,
"energy_per_atom": -6.418895504523809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.81522238,
"band_gap": 0.0074,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5718862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.544000Z",
"spacegroup": 13
},
{
"id": "mp-530628",
"created_at": "2022-09-04T14:44:12.059459Z",
"structure_string": "Li10 Mn21 O48\n1.0\n2.927369 5.085503 0.000000\n-2.927369 5.085503 0.000000\n0.000000 0.374630 28.700640\nLi Mn O\n10 21 48\ndirect\n0.493640 0.493640 0.439795 Li\n0.831950 0.831950 0.601494 Li\n0.160881 0.160881 0.771650 Li\n0.506360 0.506360 0.560205 Li\n0.499671 0.499671 0.933815 Li\n0.828122 0.828122 0.106245 Li\n0.171878 0.171878 0.893755 Li\n0.500329 0.500329 0.066185 Li\n0.839119 0.839119 0.228350 Li\n0.168050 0.168050 0.398506 Li\n0.500000 0.000000 0.500000 Mn\n0.334396 0.334396 0.666750 Mn\n0.000000 0.500000 0.500000 Mn\n0.166160 0.166160 0.580812 Mn\n0.831853 0.334241 0.666768 Mn\n0.334241 0.831853 0.666768 Mn\n0.500051 0.500051 0.751987 Mn\n0.168532 0.666206 0.833294 Mn\n0.000000 0.000000 0.000000 Mn\n0.666206 0.168532 0.833294 Mn\n0.832650 0.832650 0.913834 Mn\n0.500000 0.000000 0.000000 Mn\n0.167350 0.167350 0.086166 Mn\n0.000000 0.500000 0.000000 Mn\n0.831468 0.333794 0.166706 Mn\n0.665604 0.665604 0.333250 Mn\n0.499949 0.499949 0.248013 Mn\n0.333794 0.831468 0.166706 Mn\n0.168147 0.665759 0.333232 Mn\n0.833840 0.833840 0.419188 Mn\n0.665759 0.168147 0.333232 Mn\n0.126096 0.656917 0.455175 O\n0.818391 0.818391 0.534118 O\n0.656917 0.126096 0.455175 O\n0.680796 0.680796 0.460759 O\n0.319204 0.319204 0.539241 O\n0.465485 0.019440 0.628378 O\n0.343083 0.873904 0.544825 O\n0.165446 0.165446 0.701064 O\n0.019440 0.465485 0.628378 O\n0.181609 0.181609 0.465882 O\n0.019537 0.019537 0.627304 O\n0.873904 0.343083 0.544825 O\n0.645055 0.645055 0.704773 O\n0.793153 0.320305 0.788271 O\n0.646658 0.205177 0.703817 O\n0.485912 0.485912 0.867160 O\n0.501681 0.501681 0.631452 O\n0.320305 0.793153 0.788271 O\n0.347640 0.347640 0.794207 O\n0.205177 0.646658 0.703817 O\n0.985793 0.985793 0.872825 O\n0.133054 0.686158 0.961963 O\n0.008647 0.540961 0.878091 O\n0.846254 0.846254 0.800560 O\n0.836070 0.836070 0.035661 O\n0.686158 0.133054 0.961963 O\n0.685889 0.685889 0.960793 O\n0.540961 0.008647 0.878091 O\n0.314111 0.314111 0.039207 O\n0.459039 0.991353 0.121909 O\n0.313842 0.866946 0.038037 O\n0.153746 0.153746 0.199440 O\n0.991353 0.459039 0.121909 O\n0.163930 0.163930 0.964339 O\n0.014207 0.014207 0.127175 O\n0.866946 0.313842 0.038037 O\n0.652360 0.652360 0.205793 O\n0.794823 0.353342 0.296183 O\n0.679695 0.206847 0.211729 O\n0.498319 0.498319 0.368548 O\n0.514088 0.514088 0.132840 O\n0.353342 0.794823 0.296183 O\n0.354945 0.354945 0.295227 O\n0.206847 0.679695 0.211729 O\n0.980463 0.980463 0.372696 O\n0.980560 0.534515 0.371622 O\n0.834554 0.834554 0.298936 O\n0.534515 0.980560 0.371622 O\n",
"nsites": 79,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.869054772314336,
"density_atomic": 0.09244727835660348,
"volume": 854.5411114783462,
"volume_molar": 6.514135263961332,
"formula_full": "Li10 Mn21 O48",
"formula_reduced": "Li10Mn21O48",
"formula_anonymous": "A10B21C48",
"energy": -598.83747943,
"energy_per_atom": -7.580221258607596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.83347943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 60.9896859,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.680000Z",
"spacegroup": 12
},
{
"id": "mp-1211052",
"created_at": "2022-09-04T14:47:28.982570Z",
"structure_string": "Li8 Fe8 W12 O48\n1.0\n9.530348 0.000000 0.000000\n0.000000 9.753675 0.000000\n0.000000 0.000000 13.215322\nLi Fe W O\n8 8 12 48\ndirect\n0.269272 0.776940 0.811019 Li\n0.730728 0.223060 0.188981 Li\n0.769272 0.723060 0.688981 Li\n0.230728 0.776940 0.188981 Li\n0.230728 0.276940 0.311019 Li\n0.769272 0.223060 0.811019 Li\n0.730728 0.723060 0.311019 Li\n0.269272 0.276940 0.688981 Li\n0.465783 0.754072 0.622446 Fe\n0.534217 0.245928 0.377554 Fe\n0.965783 0.745928 0.877554 Fe\n0.034217 0.754072 0.377554 Fe\n0.034217 0.254072 0.122446 Fe\n0.965783 0.245928 0.622446 Fe\n0.534217 0.745928 0.122446 Fe\n0.465783 0.254072 0.877554 Fe\n0.105003 0.597736 0.642325 W\n0.894997 0.402264 0.357675 W\n0.605003 0.902264 0.857675 W\n0.394997 0.597736 0.357675 W\n0.394997 0.097736 0.142325 W\n0.605003 0.402264 0.642325 W\n0.894997 0.902264 0.142325 W\n0.105003 0.097736 0.857675 W\n0.250000 0.037888 0.500000 W\n0.750000 0.962112 0.500000 W\n0.750000 0.462112 0.000000 W\n0.250000 0.537888 0.000000 W\n0.070376 0.640553 0.512713 O\n0.929624 0.359447 0.487287 O\n0.570376 0.859447 0.987287 O\n0.429624 0.640553 0.487287 O\n0.429624 0.140553 0.012713 O\n0.570376 0.359447 0.512713 O\n0.929624 0.859447 0.012713 O\n0.070376 0.140553 0.987287 O\n0.111097 0.912068 0.837828 O\n0.888903 0.087932 0.162172 O\n0.611097 0.587932 0.662172 O\n0.388903 0.912068 0.162172 O\n0.388903 0.412068 0.337828 O\n0.611097 0.087932 0.837828 O\n0.888903 0.587932 0.337828 O\n0.111097 0.412068 0.662172 O\n0.465481 0.828547 0.780538 O\n0.534519 0.171453 0.219462 O\n0.965481 0.671453 0.719462 O\n0.034519 0.828547 0.219462 O\n0.034519 0.328547 0.280538 O\n0.965481 0.171453 0.780538 O\n0.534519 0.671453 0.280538 O\n0.465481 0.328547 0.719462 O\n0.374912 0.931769 0.565348 O\n0.625088 0.068231 0.434652 O\n0.874912 0.568231 0.934652 O\n0.125088 0.931769 0.434652 O\n0.125088 0.431769 0.065348 O\n0.874912 0.068231 0.565348 O\n0.625088 0.568231 0.065348 O\n0.374912 0.431769 0.934652 O\n0.165076 0.649211 0.906608 O\n0.834924 0.350789 0.093392 O\n0.665076 0.850789 0.593392 O\n0.334924 0.649211 0.093392 O\n0.334924 0.149211 0.406608 O\n0.665076 0.350789 0.906608 O\n0.834924 0.850789 0.406608 O\n0.165076 0.149211 0.593392 O\n0.271482 0.673685 0.680688 O\n0.728518 0.326315 0.319312 O\n0.771482 0.826315 0.819312 O\n0.228518 0.673685 0.319312 O\n0.228518 0.173685 0.180688 O\n0.771482 0.326315 0.680688 O\n0.728518 0.826315 0.180688 O\n0.271482 0.173685 0.819312 O\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Li",
"Fe",
"W",
"O"
],
"chemical_system": "Fe-Li-O-W",
"density": 4.699119117203171,
"density_atomic": 0.06186696382793643,
"volume": 1228.4423753421968,
"volume_molar": 9.734016973499292,
"formula_full": "Li8 Fe8 W12 O48",
"formula_reduced": "Li2Fe2(WO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -635.13902273,
"energy_per_atom": -8.357092404342104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.85902273,
"band_gap": 3.4384,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 32.0006317,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.999000Z",
"spacegroup": 60
},
{
"id": "mp-554562",
"created_at": "2022-09-04T14:40:33.043431Z",
"structure_string": "Ti4 Cu18 B12 O44\n1.0\n7.401458 -0.085299 -0.968700\n-0.423035 10.365761 -2.661758\n-0.242504 0.098068 11.815435\nTi Cu B O\n4 18 12 44\ndirect\n0.884546 0.914757 0.067614 Ti\n0.610523 0.099527 0.951718 Ti\n0.389477 0.900473 0.048282 Ti\n0.115454 0.085243 0.932385 Ti\n0.946447 0.213303 0.697070 Cu\n0.433061 0.217802 0.711551 Cu\n0.077423 0.765022 0.872704 Cu\n0.868799 0.503999 0.611339 Cu\n0.183961 0.357679 0.981225 Cu\n0.381555 0.500866 0.612059 Cu\n0.053553 0.786697 0.302930 Cu\n0.242978 0.002221 0.510461 Cu\n0.131201 0.496001 0.388661 Cu\n0.566939 0.782198 0.288449 Cu\n0.329111 0.632018 0.010303 Cu\n0.922577 0.234978 0.127296 Cu\n0.670889 0.367982 0.989697 Cu\n0.757022 0.997779 0.489539 Cu\n0.369533 0.232505 0.203715 Cu\n0.630467 0.767495 0.796285 Cu\n0.816039 0.642321 0.018775 Cu\n0.618445 0.499134 0.387941 Cu\n0.181509 0.259515 0.480543 B\n0.487878 0.934762 0.696440 B\n0.036257 0.072830 0.313650 B\n0.328538 0.744413 0.532396 B\n0.568681 0.496182 0.794479 B\n0.431319 0.503818 0.205521 B\n0.942596 0.503913 0.206161 B\n0.963743 0.927170 0.686350 B\n0.671462 0.255587 0.467604 B\n0.512122 0.065238 0.303560 B\n0.818491 0.740485 0.519457 B\n0.057404 0.496087 0.793839 B\n0.933722 0.053361 0.205187 O\n0.906593 0.801225 0.631319 O\n0.078057 0.973301 0.365900 O\n0.446710 0.398151 0.725921 O\n0.809314 0.608502 0.494941 O\n0.659748 0.244520 0.085016 O\n0.190686 0.391498 0.505059 O\n0.957520 0.395260 0.251532 O\n0.251731 0.189098 0.558370 O\n0.832003 0.760387 0.918387 O\n0.366539 0.054688 0.961231 O\n0.921943 0.026699 0.634100 O\n0.448246 0.805098 0.636578 O\n0.236653 0.816576 0.464161 O\n0.748269 0.810902 0.441630 O\n0.426453 0.778418 0.139413 O\n0.553290 0.601849 0.274079 O\n0.042480 0.604740 0.748468 O\n0.878231 0.079212 0.981738 O\n0.121769 0.920788 0.018262 O\n0.840491 0.505270 0.100918 O\n0.053080 0.605072 0.281504 O\n0.946920 0.394928 0.718496 O\n0.586926 0.968254 0.346778 O\n0.913062 0.786080 0.149748 O\n0.581834 0.589877 0.731618 O\n0.763347 0.183424 0.535839 O\n0.607884 0.951161 0.799202 O\n0.684513 0.387198 0.494792 O\n0.093407 0.198775 0.368681 O\n0.167997 0.239613 0.081613 O\n0.418166 0.410123 0.268382 O\n0.653129 0.504900 0.906054 O\n0.346871 0.495100 0.093946 O\n0.551754 0.194902 0.363422 O\n0.315487 0.612802 0.505208 O\n0.392116 0.048839 0.200798 O\n0.066278 0.946639 0.794813 O\n0.573547 0.221582 0.860587 O\n0.340252 0.755480 0.914984 O\n0.633461 0.945312 0.038769 O\n0.086938 0.213920 0.850252 O\n0.159509 0.494730 0.899082 O\n0.413074 0.031746 0.653222 O\n",
"nsites": 78,
"nelements": 4,
"elements": [
"Ti",
"Cu",
"B",
"O"
],
"chemical_system": "B-Cu-O-Ti",
"density": 3.977346274227101,
"density_atomic": 0.08613487659893343,
"volume": 905.5565304074034,
"volume_molar": 6.9915242208341075,
"formula_full": "Ti4 Cu18 B12 O44",
"formula_reduced": "Ti2Cu9(B3O11)2",
"formula_anonymous": "A2B6C9D22",
"energy": -561.09694708,
"energy_per_atom": -7.193550603589743,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.86894708,
"band_gap": 0.0508000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0074516,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.009000Z",
"spacegroup": 2
},
{
"id": "mp-1020656",
"created_at": "2022-09-04T14:45:15.378354Z",
"structure_string": "Rb4 Y4 P16 O48\n1.0\n8.980212 0.000000 0.000000\n0.000000 10.465489 0.000000\n0.000000 7.292764 10.650583\nRb Y P O\n4 4 16 48\ndirect\n0.566309 0.265210 0.041800 Rb\n0.933691 0.265210 0.541800 Rb\n0.433691 0.734790 0.958200 Rb\n0.066309 0.734790 0.458200 Rb\n0.726998 0.815461 0.683013 Y\n0.773002 0.815461 0.183013 Y\n0.273002 0.184539 0.316987 Y\n0.226998 0.184539 0.816987 Y\n0.408449 0.888695 0.258533 P\n0.091551 0.888695 0.758533 P\n0.591551 0.111305 0.741467 P\n0.908449 0.111305 0.241467 P\n0.671483 0.175453 0.364821 P\n0.828517 0.175453 0.864821 P\n0.328517 0.824547 0.635179 P\n0.171483 0.824547 0.135179 P\n0.474257 0.526550 0.721179 P\n0.025743 0.526550 0.221179 P\n0.525743 0.473450 0.278821 P\n0.974257 0.473450 0.778821 P\n0.109857 0.300825 0.023289 P\n0.390143 0.300825 0.523289 P\n0.890143 0.699175 0.976711 P\n0.609857 0.699175 0.476711 P\n0.547057 0.539917 0.599835 O\n0.952943 0.539917 0.099835 O\n0.452943 0.460083 0.400165 O\n0.047057 0.460083 0.900165 O\n0.585086 0.571799 0.782658 O\n0.914914 0.571799 0.282658 O\n0.414914 0.428201 0.217342 O\n0.085086 0.428201 0.717342 O\n0.791161 0.219779 0.254560 O\n0.708839 0.219779 0.754560 O\n0.208839 0.780221 0.745440 O\n0.291161 0.780221 0.245440 O\n0.540990 0.923897 0.175584 O\n0.959010 0.923897 0.675584 O\n0.459010 0.076103 0.824416 O\n0.040990 0.076103 0.324416 O\n0.741587 0.071004 0.491223 O\n0.758413 0.071004 0.991223 O\n0.258413 0.928996 0.508777 O\n0.241587 0.928996 0.008777 O\n0.406280 0.368683 0.801150 O\n0.093720 0.368683 0.301150 O\n0.593720 0.631317 0.198850 O\n0.906280 0.631317 0.698850 O\n0.324879 0.020808 0.245338 O\n0.175121 0.020808 0.745338 O\n0.675121 0.979192 0.754662 O\n0.824879 0.979192 0.254662 O\n0.212351 0.335616 0.096284 O\n0.287649 0.335616 0.596284 O\n0.787649 0.664384 0.903716 O\n0.712351 0.664384 0.403716 O\n0.167233 0.202053 0.981943 O\n0.332767 0.202053 0.481943 O\n0.832767 0.797947 0.018057 O\n0.667233 0.797947 0.518057 O\n0.528594 0.133391 0.331167 O\n0.971406 0.133391 0.831167 O\n0.471406 0.866609 0.668833 O\n0.028594 0.866609 0.168833 O\n0.841878 0.344780 0.841619 O\n0.658122 0.344780 0.341619 O\n0.158122 0.655220 0.158381 O\n0.341878 0.655220 0.658381 O\n0.952704 0.233091 0.096574 O\n0.547296 0.233091 0.596574 O\n0.047296 0.766909 0.903426 O\n0.452704 0.766909 0.403426 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Rb",
"Y",
"P",
"O"
],
"chemical_system": "O-P-Rb-Y",
"density": 3.2532495662376144,
"density_atomic": 0.07193048694130187,
"volume": 1000.9663921607379,
"volume_molar": 8.372167374474063,
"formula_full": "Rb4 Y4 P16 O48",
"formula_reduced": "RbY(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -563.90027618,
"energy_per_atom": -7.831948280277778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.92427618,
"band_gap": 5.4849,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010643,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:56.283000Z",
"spacegroup": 14
},
{
"id": "mp-776668",
"created_at": "2022-09-04T14:39:32.088651Z",
"structure_string": "Li8 Mn7 Fe1 P12 O48\n1.0\n8.570668 0.000000 0.000000\n0.026494 8.795111 0.000000\n0.011169 0.045093 11.955666\nLi Mn Fe P O\n8 7 1 12 48\ndirect\n0.215519 0.721945 0.180990 Li\n0.214330 0.777489 0.819694 Li\n0.285301 0.222356 0.317983 Li\n0.285209 0.279669 0.681414 Li\n0.716369 0.721146 0.320062 Li\n0.716191 0.775693 0.681524 Li\n0.784496 0.222690 0.180748 Li\n0.783872 0.278449 0.818958 Li\n0.246985 0.962826 0.613129 Mn\n0.248468 0.535771 0.385617 Mn\n0.251838 0.036586 0.113297 Mn\n0.250735 0.465041 0.886122 Mn\n0.748100 0.536353 0.115116 Mn\n0.747944 0.963105 0.886721 Mn\n0.752056 0.036559 0.386003 Mn\n0.752897 0.462642 0.614051 Fe\n0.038118 0.246242 0.499575 P\n0.464140 0.750694 0.999776 P\n0.535440 0.249786 0.999919 P\n0.965542 0.750697 0.500775 P\n0.105430 0.394062 0.147030 P\n0.105632 0.106142 0.852019 P\n0.392678 0.609391 0.645596 P\n0.394010 0.893765 0.352907 P\n0.605223 0.104209 0.647039 P\n0.604050 0.393870 0.351577 P\n0.894062 0.605493 0.856524 P\n0.894064 0.894157 0.147364 P\n0.059160 0.644371 0.425164 O\n0.059763 0.860043 0.575476 O\n0.074950 0.897284 0.157419 O\n0.074551 0.605523 0.845168 O\n0.147337 0.156379 0.582728 O\n0.146776 0.332119 0.418544 O\n0.155964 0.438224 0.029013 O\n0.155437 0.060825 0.970795 O\n0.159618 0.232065 0.179995 O\n0.158199 0.265466 0.818415 O\n0.177660 0.515329 0.226824 O\n0.178382 0.983188 0.773023 O\n0.321301 0.016198 0.273822 O\n0.318700 0.489640 0.726064 O\n0.334686 0.772432 0.677155 O\n0.341101 0.734005 0.319745 O\n0.343429 0.563074 0.527735 O\n0.344783 0.938191 0.472229 O\n0.356963 0.837798 0.083521 O\n0.358248 0.667215 0.917238 O\n0.423567 0.100368 0.657011 O\n0.424124 0.396167 0.340231 O\n0.441988 0.141546 0.075592 O\n0.442205 0.356912 0.924369 O\n0.556681 0.643698 0.075666 O\n0.558253 0.858989 0.923941 O\n0.571396 0.608038 0.657365 O\n0.574618 0.896120 0.342986 O\n0.643509 0.335215 0.081089 O\n0.644372 0.160911 0.917078 O\n0.655278 0.060311 0.528451 O\n0.656446 0.438434 0.468493 O\n0.657761 0.231815 0.318828 O\n0.656955 0.265316 0.679873 O\n0.676726 0.515044 0.271009 O\n0.677857 0.982130 0.726911 O\n0.821332 0.016212 0.226582 O\n0.822964 0.485688 0.777519 O\n0.841585 0.734131 0.181172 O\n0.840244 0.768863 0.822056 O\n0.845824 0.566169 0.975910 O\n0.844242 0.939287 0.028460 O\n0.858003 0.663873 0.582306 O\n0.858234 0.838304 0.417399 O\n0.924774 0.102810 0.841746 O\n0.925834 0.395336 0.158529 O\n0.944783 0.139369 0.423751 O\n0.944743 0.352753 0.574080 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Mn-O-P",
"density": 3.013667091036783,
"density_atomic": 0.08433033416683236,
"volume": 901.2178209758745,
"volume_molar": 7.141132333338416,
"formula_full": "Li8 Mn7 Fe1 P12 O48",
"formula_reduced": "Li8Mn7Fe(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -577.8436525,
"energy_per_atom": -7.603205953947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.9356525,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.3121619,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.961000Z",
"spacegroup": 1
},
{
"id": "mp-1204422",
"created_at": "2022-09-04T14:44:05.433890Z",
"structure_string": "Mg4 P8 H40 N8 O32\n1.0\n10.578873 0.000000 0.000000\n0.000000 6.494162 0.000000\n0.000000 3.141248 12.520352\nMg P H N O\n4 8 40 8 32\ndirect\n0.698072 0.952114 0.653991 Mg\n0.198072 0.047886 0.846009 Mg\n0.301928 0.047886 0.346009 Mg\n0.801928 0.952114 0.153991 Mg\n0.968099 0.727137 0.606982 P\n0.468099 0.272863 0.893018 P\n0.031901 0.272863 0.393018 P\n0.531901 0.727137 0.106982 P\n0.688290 0.962423 0.918481 P\n0.188290 0.037577 0.581519 P\n0.311710 0.037577 0.081519 P\n0.811710 0.962423 0.418481 P\n0.543115 0.695370 0.931515 H\n0.043115 0.304630 0.568485 H\n0.456885 0.304630 0.068485 H\n0.956885 0.695370 0.431515 H\n0.186148 0.679000 0.610720 H\n0.686148 0.321000 0.889280 H\n0.813852 0.321000 0.389280 H\n0.313852 0.679000 0.110720 H\n0.945599 0.968761 0.898295 H\n0.445599 0.031239 0.601705 H\n0.054401 0.031239 0.101705 H\n0.554401 0.968761 0.398295 H\n0.966610 0.920217 0.784871 H\n0.466610 0.079783 0.715129 H\n0.033390 0.079783 0.215129 H\n0.533390 0.920217 0.284871 H\n0.828195 0.348949 0.634117 H\n0.328195 0.651051 0.865883 H\n0.171805 0.651051 0.365883 H\n0.671805 0.348949 0.134117 H\n0.719355 0.358454 0.547536 H\n0.219355 0.641546 0.952464 H\n0.280645 0.641546 0.452464 H\n0.780645 0.358454 0.047536 H\n0.563157 0.599806 0.740180 H\n0.063157 0.400194 0.759820 H\n0.436843 0.400194 0.259820 H\n0.936843 0.599806 0.240180 H\n0.657707 0.516576 0.663501 H\n0.157707 0.483424 0.836499 H\n0.342293 0.483424 0.336499 H\n0.842293 0.516576 0.163501 H\n0.914100 0.438736 0.888409 H\n0.414100 0.561264 0.611591 H\n0.085900 0.561264 0.111591 H\n0.585900 0.438736 0.388409 H\n0.811786 0.622619 0.867510 H\n0.311786 0.377381 0.632490 H\n0.188214 0.377381 0.132490 H\n0.688214 0.622619 0.367510 H\n0.582352 0.784059 0.979965 N\n0.082352 0.215941 0.520035 N\n0.417648 0.215941 0.020035 N\n0.917648 0.784059 0.479965 N\n0.119542 0.796806 0.608449 N\n0.619542 0.203194 0.891551 N\n0.880458 0.203194 0.391551 N\n0.380458 0.796806 0.108449 N\n0.889161 0.860551 0.664290 O\n0.389161 0.139449 0.835710 O\n0.110839 0.139449 0.335710 O\n0.610839 0.860551 0.164290 O\n0.967530 0.485819 0.648341 O\n0.467530 0.514181 0.851659 O\n0.032470 0.514181 0.351659 O\n0.532470 0.485819 0.148341 O\n0.801232 0.976471 0.989496 O\n0.301232 0.023529 0.510504 O\n0.198768 0.023529 0.010504 O\n0.698768 0.976471 0.489496 O\n0.719428 0.897386 0.816228 O\n0.219428 0.102614 0.683772 O\n0.280572 0.102614 0.183772 O\n0.780572 0.897386 0.316228 O\n0.011061 0.946166 0.847800 O\n0.511061 0.053834 0.652200 O\n0.988939 0.053834 0.152200 O\n0.488939 0.946166 0.347800 O\n0.742403 0.293574 0.623041 O\n0.242403 0.706426 0.876959 O\n0.257597 0.706426 0.376959 O\n0.757597 0.293574 0.123041 O\n0.611526 0.643666 0.672010 O\n0.111526 0.356334 0.827990 O\n0.388474 0.356334 0.327990 O\n0.888474 0.643666 0.172010 O\n0.828714 0.475449 0.907381 O\n0.328714 0.524551 0.592619 O\n0.171286 0.524551 0.092619 O\n0.671286 0.475449 0.407381 O\n",
"nsites": 92,
"nelements": 5,
"elements": [
"Mg",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-P",
"density": 1.9485745630557911,
"density_atomic": 0.10695689012481086,
"volume": 860.1596390157075,
"volume_molar": 5.630437415460193,
"formula_full": "Mg4 P8 H40 N8 O32",
"formula_reduced": "MgP2H10(NO4)2",
"formula_anonymous": "AB2C2D8E10",
"energy": -555.86124534,
"energy_per_atom": -6.041970058043478,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -530.98924534,
"band_gap": 4.97,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021386,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.456000Z",
"spacegroup": 14
}
]
}