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=-spacegroup&page=12189",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=12187",
"results": [
{
"id": "mp-1245171",
"created_at": "2022-09-04T14:39:10.579171Z",
"structure_string": "V30 O75\n1.0\n11.693253 0.085706 -0.214903\n0.065072 12.670527 -0.362477\n-0.212667 -0.343310 12.309184\nV O\n30 75\ndirect\n0.035496 0.801314 0.149037 V\n0.943213 0.819400 0.651749 V\n0.041242 0.149658 0.127922 V\n0.928795 0.167083 0.375097 V\n0.914412 0.106317 0.861408 V\n0.071804 0.726828 0.894211 V\n0.979552 0.500827 0.945119 V\n0.394107 0.752198 0.191044 V\n0.663053 0.481443 0.646924 V\n0.194235 0.550817 0.217168 V\n0.646083 0.127823 0.440001 V\n0.316905 0.910598 0.409189 V\n0.308083 0.875608 0.879772 V\n0.522633 0.141429 0.814662 V\n0.737154 0.731528 0.595494 V\n0.074617 0.152963 0.639567 V\n0.122462 0.787797 0.355677 V\n0.274852 0.141075 0.977363 V\n0.359349 0.542861 0.461674 V\n0.695107 0.292225 0.830175 V\n0.398130 0.497164 0.783432 V\n0.543981 0.942031 0.605561 V\n0.475264 0.288671 0.428665 V\n0.960888 0.400588 0.237031 V\n0.681270 0.542980 0.953819 V\n0.251454 0.355639 0.563998 V\n0.632675 0.701622 0.313723 V\n0.566111 0.779392 0.978418 V\n0.418793 0.552107 0.027702 V\n0.380713 0.343655 0.161042 V\n0.187171 0.332229 0.445356 O\n0.182407 0.123901 0.111517 O\n0.742153 0.711490 0.235657 O\n0.986516 0.747999 0.010649 O\n0.677382 0.455261 0.517955 O\n0.686128 0.384986 0.933868 O\n0.354791 0.239487 0.063152 O\n0.891848 0.705727 0.573441 O\n0.516456 0.797837 0.268337 O\n0.965963 0.105948 0.008691 O\n0.836597 0.537534 0.915088 O\n0.277320 0.995232 0.955621 O\n0.319193 0.511475 0.931434 O\n0.255172 0.410345 0.187514 O\n0.528186 0.018113 0.727604 O\n0.553498 0.251694 0.745221 O\n0.261935 0.498376 0.557652 O\n0.671781 0.690887 0.928044 O\n0.483325 0.695942 0.064422 O\n0.321626 0.616321 0.147022 O\n0.968904 0.490620 0.099837 O\n0.169029 0.194138 0.912659 O\n0.168823 0.908875 0.434782 O\n0.263747 0.568718 0.345081 O\n0.084184 0.525983 0.077904 O\n0.211864 0.769061 0.921942 O\n0.319116 0.392964 0.722933 O\n0.943224 0.296262 0.352479 O\n0.799615 0.853878 0.672986 O\n0.342528 0.606884 0.745419 O\n0.838412 0.220821 0.835147 O\n0.068723 0.592631 0.864474 O\n0.455126 0.833934 0.887368 O\n0.107132 0.308095 0.620000 O\n0.088961 0.705529 0.442579 O\n0.636879 0.015416 0.526345 O\n0.340011 0.004313 0.330594 O\n0.827652 0.435527 0.239929 O\n0.567958 0.588056 0.288186 O\n0.710360 0.624762 0.671508 O\n0.679938 0.544655 0.083301 O\n0.736185 0.383706 0.719928 O\n0.055478 0.496411 0.286865 O\n0.109022 0.272951 0.728779 O\n0.827523 0.008457 0.849669 O\n0.343437 0.850916 0.127239 O\n0.994011 0.103516 0.258790 O\n0.443054 0.294215 0.278827 O\n0.999976 0.905356 0.578546 O\n0.131337 0.707864 0.210970 O\n0.420759 0.652243 0.504374 O\n0.378401 0.265595 0.529984 O\n0.297103 0.786219 0.328518 O\n0.529900 0.130663 0.358688 O\n0.989342 0.835258 0.284918 O\n0.390723 0.147531 0.874367 O\n0.008645 0.085243 0.746069 O\n0.688373 0.720314 0.462676 O\n0.986647 0.142486 0.502893 O\n0.468006 0.433276 0.104938 O\n0.275727 0.894410 0.754240 O\n0.619411 0.248716 0.505105 O\n0.519969 0.483921 0.684826 O\n0.196254 0.097144 0.615448 O\n0.634141 0.156445 0.904423 O\n0.017655 0.283999 0.146406 O\n0.109203 0.902608 0.121867 O\n0.780012 0.130406 0.370660 O\n0.415338 0.922529 0.530112 O\n0.454557 0.435958 0.435670 O\n0.597118 0.821307 0.630777 O\n0.623512 0.876083 0.050421 O\n0.001052 0.383545 0.894759 O\n0.527182 0.528597 0.907520 O\n0.020308 0.792832 0.783045 O\n",
"nsites": 105,
"nelements": 2,
"elements": [
"V",
"O"
],
"chemical_system": "O-V",
"density": 2.4869345103490033,
"density_atomic": 0.05764058049911642,
"volume": 1821.6332849321245,
"volume_molar": 10.447744814249942,
"formula_full": "V30 O75",
"formula_reduced": "V2O5",
"formula_anonymous": "A2B5",
"energy": -830.31223845,
"energy_per_atom": -7.9077356042857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -767.23723845,
"band_gap": 0.9358,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.915000Z",
"spacegroup": 1
},
{
"id": "mp-1218956",
"created_at": "2022-09-04T14:39:10.627849Z",
"structure_string": "Sr20 P12 Br1 O48 F3\n1.0\n-7.347271 0.000000 0.000000\n-0.001182 9.928272 0.000000\n-0.000013 0.004180 -17.198971\nSr P Br O F\n20 12 1 48 3\ndirect\n0.500568 0.501976 0.167819 Sr\n0.501179 0.997952 0.665591 Sr\n0.002352 0.994305 0.332325 Sr\n0.004451 0.504589 0.834872 Sr\n0.502136 0.999064 0.336503 Sr\n0.505225 0.501052 0.830155 Sr\n0.995957 0.500612 0.166567 Sr\n0.996859 0.999169 0.666684 Sr\n0.251357 0.616753 0.376008 Sr\n0.255204 0.125834 0.862550 Sr\n0.258110 0.734509 0.005416 Sr\n0.249482 0.253081 0.504092 Sr\n0.255898 0.141152 0.131952 Sr\n0.251061 0.629442 0.620131 Sr\n0.748216 0.881795 0.123608 Sr\n0.750358 0.383505 0.624004 Sr\n0.750651 0.747239 0.496707 Sr\n0.747710 0.241958 0.997003 Sr\n0.750360 0.371551 0.379946 Sr\n0.747943 0.874239 0.878832 Sr\n0.250075 0.287431 0.317712 P\n0.248362 0.782955 0.814102 P\n0.248268 0.829962 0.201806 P\n0.250268 0.332619 0.697162 P\n0.249794 0.884161 0.485908 P\n0.248544 0.383134 0.983273 P\n0.750384 0.217657 0.187591 P\n0.750537 0.713491 0.684679 P\n0.749695 0.670597 0.301175 P\n0.750915 0.171959 0.797088 P\n0.750160 0.609820 0.015430 P\n0.750622 0.116075 0.513970 P\n0.079657 0.000574 0.999971 Br\n0.420804 0.293343 0.370966 O\n0.412221 0.792325 0.871553 O\n0.411581 0.911998 0.168217 O\n0.421388 0.408921 0.667680 O\n0.421591 0.803265 0.460951 O\n0.410178 0.289045 0.960962 O\n0.923463 0.218744 0.135383 O\n0.922589 0.713805 0.631826 O\n0.922585 0.592315 0.327558 O\n0.923328 0.092201 0.822576 O\n0.924495 0.685477 0.042525 O\n0.921475 0.197372 0.540002 O\n0.580136 0.217771 0.133340 O\n0.580452 0.712009 0.630648 O\n0.579570 0.590434 0.328827 O\n0.580836 0.090237 0.824214 O\n0.581802 0.692094 0.043785 O\n0.578762 0.196792 0.539229 O\n0.078857 0.293191 0.370543 O\n0.070188 0.768743 0.861924 O\n0.069548 0.908341 0.184989 O\n0.079299 0.409492 0.668099 O\n0.079104 0.802685 0.459836 O\n0.068708 0.319434 0.954021 O\n0.251461 0.148593 0.274343 O\n0.268012 0.650723 0.765073 O\n0.268227 0.823211 0.292443 O\n0.251441 0.336441 0.788279 O\n0.249763 0.021582 0.441626 O\n0.271156 0.519710 0.938069 O\n0.747980 0.352031 0.234660 O\n0.747180 0.848201 0.732204 O\n0.747019 0.674812 0.210002 O\n0.748143 0.175477 0.706459 O\n0.744925 0.471084 0.058077 O\n0.750184 0.978321 0.558370 O\n0.249983 0.405346 0.257711 O\n0.245826 0.909105 0.759933 O\n0.245961 0.685829 0.165788 O\n0.249908 0.183546 0.668191 O\n0.247326 0.409366 0.072619 O\n0.248615 0.906601 0.575738 O\n0.747910 0.092332 0.241804 O\n0.751985 0.589342 0.739879 O\n0.749553 0.815615 0.335747 O\n0.749313 0.315743 0.832622 O\n0.752239 0.093578 0.424416 O\n0.747266 0.593321 0.925588 O\n0.250254 0.499615 0.500047 F\n0.652777 0.998636 0.000104 F\n0.750275 0.501590 0.499924 F\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Sr",
"P",
"Br",
"O",
"F"
],
"chemical_system": "Br-F-O-P-Sr",
"density": 4.009034634734957,
"density_atomic": 0.06695408760244018,
"volume": 1254.5910639358572,
"volume_molar": 8.994433313404631,
"formula_full": "Sr20 P12 Br1 O48 F3",
"formula_reduced": "Sr20P12Br(O16F)3",
"formula_anonymous": "AB3C12D20E48",
"energy": -628.55172096,
"energy_per_atom": -7.482758582857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -593.65572096,
"band_gap": 5.1025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004457,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.029000Z",
"spacegroup": 1
},
{
"id": "mp-1221875",
"created_at": "2022-09-04T14:39:10.702203Z",
"structure_string": "Mn1 Fe3 Bi4 O12\n1.0\n5.682612 0.000000 0.000000\n-2.763412 -4.978914 0.000000\n-2.781402 1.287414 -9.195595\nMn Fe Bi O\n1 3 4 12\ndirect\n0.343300 0.169016 0.391363 Mn\n0.835795 0.922455 0.638087 Fe\n0.835669 0.412119 0.138747 Fe\n0.333744 0.663761 0.888604 Fe\n0.497667 0.745347 0.251195 Bi\n0.496795 0.248243 0.751252 Bi\n0.996211 0.991996 0.999954 Bi\n0.002272 0.506257 0.497247 Bi\n0.633647 0.239232 0.285368 O\n0.641950 0.751164 0.783560 O\n0.651277 0.618093 0.481480 O\n0.638338 0.094601 0.983099 O\n0.637473 0.617131 0.055827 O\n0.618806 0.113075 0.554322 O\n0.128559 0.739514 0.303911 O\n0.134354 0.272127 0.804092 O\n0.139065 0.283673 0.232082 O\n0.146605 0.808279 0.731996 O\n0.131755 0.637351 0.029364 O\n0.136719 0.156563 0.528449 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mn",
"Fe",
"Bi",
"O"
],
"chemical_system": "Bi-Fe-Mn-O",
"density": 7.98052086506173,
"density_atomic": 0.07687188510458397,
"volume": 260.17314357245255,
"volume_molar": 7.8339964628249925,
"formula_full": "Mn1 Fe3 Bi4 O12",
"formula_reduced": "MnFe3(BiO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -143.03945457,
"energy_per_atom": -7.1519727285000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.35945457,
"band_gap": 0.9373000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.0051544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.329000Z",
"spacegroup": 1
},
{
"id": "mp-1234791",
"created_at": "2022-09-04T14:39:10.722580Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n-0.001533 -5.680657 0.119308\n-5.468840 -0.001478 0.165393\n0.225757 0.181016 -9.194625\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.533311 0.511622 0.713720 Sr\n0.951374 0.046385 0.246105 Sr\n0.031084 0.953562 0.745183 Pr\n0.420937 0.534277 0.336332 Pr\n0.553051 0.549230 0.031023 Mg\n0.042840 0.469552 0.960905 Fe\n0.491498 0.020555 0.525048 Fe\n0.979628 0.494042 0.508343 Ru\n0.516626 0.015285 0.981244 Ru\n0.977045 0.384748 0.717857 O\n0.451189 0.099319 0.780287 O\n0.998251 0.588599 0.307597 O\n0.539658 0.845395 0.174231 O\n0.214483 0.216606 0.457602 O\n0.776458 0.268024 0.028360 O\n0.764221 0.758096 0.911866 O\n0.259514 0.728803 0.559757 O\n0.755389 0.781114 0.556771 O\n0.283770 0.720220 0.915015 O\n0.310365 0.298650 0.088397 O\n0.696927 0.275440 0.446029 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
"Sr",
"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 5.745413025244621,
"density_atomic": 0.07360269897860554,
"volume": 285.31562417438215,
"volume_molar": 8.181956427644705,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.6507494,
"energy_per_atom": -7.55479759047619,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.8947494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.031079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.881000Z",
"spacegroup": 1
},
{
"id": "mp-1176139",
"created_at": "2022-09-04T14:39:10.811952Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.109123 0.000000 0.000000\n-0.095227 5.908349 0.000000\n-1.814811 -2.552276 9.546972\nLi Mn Co O\n9 2 5 16\ndirect\n0.498526 0.750563 0.000869 Li\n0.261094 0.374556 0.743732 Li\n0.508559 0.244806 0.995742 Li\n0.241150 0.867550 0.745813 Li\n0.751322 0.127859 0.254019 Li\n0.743739 0.635275 0.257442 Li\n0.997198 0.498331 0.498576 Li\n0.997195 0.006145 0.502631 Li\n0.746626 0.627058 0.749108 Li\n0.002047 0.992672 0.996710 Mn\n0.000379 0.492963 0.994666 Mn\n0.503760 0.261308 0.505272 Co\n0.246673 0.876190 0.250051 Co\n0.752842 0.120999 0.749926 Co\n0.498000 0.751051 0.509126 Co\n0.255440 0.376656 0.252018 Co\n0.349765 0.053369 0.127859 O\n0.116215 0.702806 0.891881 O\n0.358189 0.541864 0.122313 O\n0.105163 0.160266 0.870589 O\n0.617505 0.448905 0.381253 O\n0.587096 0.936170 0.374254 O\n0.849965 0.848474 0.633399 O\n0.847291 0.294894 0.628434 O\n0.657166 0.408547 0.867638 O\n0.403633 0.067186 0.631707 O\n0.658922 0.951277 0.875086 O\n0.370443 0.567740 0.614876 O\n0.895406 0.827273 0.125386 O\n0.898744 0.290190 0.110188 O\n0.142954 0.204410 0.376193 O\n0.136992 0.692650 0.363243 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.165912337547188,
"density_atomic": 0.11103805107426531,
"volume": 288.1894962169096,
"volume_molar": 5.423492849286617,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.6029052,
"energy_per_atom": -6.5188407875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.0849052,
"band_gap": 0.8069000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.147000Z",
"spacegroup": 1
},
{
"id": "mp-28189",
"created_at": "2022-09-04T14:39:10.777034Z",
"structure_string": "Fe2 Se2 Cl14\n1.0\n6.611850 0.000000 0.000000\n0.912014 8.481526 0.000000\n2.507310 0.536727 10.038708\nFe Se Cl\n2 2 14\ndirect\n0.493798 0.125978 0.126293 Fe\n0.752232 0.566067 0.549261 Fe\n0.959603 0.505009 0.083715 Se\n0.183704 0.948171 0.542256 Se\n0.939364 0.046679 0.442392 Cl\n0.991691 0.934482 0.746175 Cl\n0.319690 0.165991 0.560782 Cl\n0.702857 0.365820 0.692181 Cl\n0.822871 0.190622 0.077798 Cl\n0.277583 0.332267 0.205376 Cl\n0.470941 0.928334 0.282710 Cl\n0.424637 0.039573 0.952387 Cl\n0.078162 0.722890 0.121999 Cl\n0.171323 0.466131 0.889331 Cl\n0.688522 0.614373 0.013360 Cl\n0.080385 0.629230 0.514699 Cl\n0.533029 0.768094 0.635741 Cl\n0.693209 0.500088 0.358841 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"Se",
"Cl"
],
"chemical_system": "Cl-Fe-Se",
"density": 2.2593100799389814,
"density_atomic": 0.03197405318851095,
"volume": 562.9564664159574,
"volume_molar": 18.834461569495044,
"formula_full": "Fe2 Se2 Cl14",
"formula_reduced": "FeSeCl7",
"formula_anonymous": "ABC7",
"energy": -67.94563733,
"energy_per_atom": -3.7747576294444443,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.34963733,
"band_gap": 1.3187,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0006673,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.493000Z",
"spacegroup": 1
},
{
"id": "mp-777345",
"created_at": "2022-09-04T14:39:10.824317Z",
"structure_string": "Li32 Ti3 Cr13 O48\n1.0\n5.059064 0.000000 0.000000\n-0.013994 8.720757 0.000000\n-1.705162 -2.874151 19.253027\nLi Ti Cr O\n32 3 13 48\ndirect\n0.990935 0.169316 0.249145 Li\n0.872843 0.374997 0.375617 Li\n0.747171 0.250658 0.999813 Li\n0.742736 0.919097 0.999755 Li\n0.994614 0.170929 0.750244 Li\n0.751790 0.578916 0.500284 Li\n0.875917 0.376043 0.875308 Li\n0.743033 0.252979 0.500250 Li\n0.746395 0.921680 0.500417 Li\n0.626842 0.126072 0.125148 Li\n0.760714 0.581831 0.000100 Li\n0.510391 0.333397 0.250134 Li\n0.625845 0.126110 0.625162 Li\n0.502151 0.999193 0.250383 Li\n0.485306 0.666760 0.249672 Li\n0.512910 0.331945 0.749702 Li\n0.374659 0.873735 0.374762 Li\n0.499360 0.999495 0.749595 Li\n0.250016 0.748162 0.000670 Li\n0.492414 0.668034 0.749543 Li\n0.243269 0.420981 0.000906 Li\n0.377603 0.874524 0.874260 Li\n0.253288 0.078397 0.499337 Li\n0.258062 0.746636 0.499818 Li\n0.127826 0.624360 0.124900 Li\n0.248098 0.422020 0.499893 Li\n0.008592 0.830775 0.250191 Li\n0.255431 0.080093 0.000616 Li\n0.127659 0.624710 0.624159 Li\n0.002622 0.499833 0.249250 Li\n0.005065 0.830211 0.751189 Li\n0.994237 0.500852 0.750722 Li\n0.873098 0.710833 0.373910 Ti\n0.378350 0.539040 0.876775 Ti\n0.128368 0.289271 0.626549 Ti\n0.876294 0.047175 0.374957 Cr\n0.878720 0.711800 0.875157 Cr\n0.870976 0.046846 0.874148 Cr\n0.622334 0.797358 0.124446 Cr\n0.629756 0.462014 0.125639 Cr\n0.622122 0.796925 0.624075 Cr\n0.628729 0.461580 0.624976 Cr\n0.372428 0.538155 0.374549 Cr\n0.376620 0.202874 0.375531 Cr\n0.371443 0.202630 0.874707 Cr\n0.121426 0.953037 0.124366 Cr\n0.130749 0.288485 0.125763 Cr\n0.122461 0.952444 0.624654 Cr\n0.964456 0.101907 0.068900 O\n0.934613 0.787450 0.068691 O\n0.921071 0.424776 0.068715 O\n0.964644 0.103326 0.568806 O\n0.815637 0.961326 0.181426 O\n0.829076 0.321338 0.182548 O\n0.934736 0.787495 0.568533 O\n0.919581 0.428593 0.567634 O\n0.781218 0.643734 0.180279 O\n0.713052 0.859845 0.318304 O\n0.816493 0.959706 0.681409 O\n0.825633 0.321576 0.683760 O\n0.674218 0.533399 0.318659 O\n0.684149 0.174922 0.317641 O\n0.782646 0.642030 0.679599 O\n0.711971 0.860537 0.818658 O\n0.465318 0.610294 0.068939 O\n0.570173 0.713416 0.431216 O\n0.566255 0.075501 0.432321 O\n0.681004 0.537155 0.818892 O\n0.682644 0.174810 0.817677 O\n0.433231 0.925153 0.067460 O\n0.421027 0.286991 0.069560 O\n0.537105 0.389067 0.430809 O\n0.462138 0.610731 0.568761 O\n0.575763 0.717279 0.931321 O\n0.564285 0.075192 0.932167 O\n0.315918 0.826776 0.182231 O\n0.328895 0.465425 0.181113 O\n0.433449 0.924856 0.567446 O\n0.430437 0.287041 0.568776 O\n0.536847 0.390317 0.931907 O\n0.283046 0.143495 0.180693 O\n0.217217 0.357623 0.320120 O\n0.315211 0.825127 0.681978 O\n0.325590 0.467253 0.681348 O\n0.174638 0.678265 0.316066 O\n0.182936 0.039531 0.318173 O\n0.287718 0.140227 0.681605 O\n0.215935 0.353343 0.818821 O\n0.080819 0.571658 0.432171 O\n0.064653 0.212163 0.431082 O\n0.169598 0.678592 0.817623 O\n0.183647 0.037323 0.818733 O\n0.035933 0.896950 0.431142 O\n0.075650 0.571451 0.933842 O\n0.065319 0.209743 0.931447 O\n0.032738 0.892074 0.929845 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.5376620778536454,
"density_atomic": 0.11301806162104427,
"volume": 849.4217527981788,
"volume_molar": 5.328476416621412,
"formula_full": "Li32 Ti3 Cr13 O48",
"formula_reduced": "Li32Ti3Cr13O48",
"formula_anonymous": "A3B13C32D48",
"energy": -675.63514556,
"energy_per_atom": -7.037866099583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -616.67214556,
"band_gap": 1.0789,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 25.999242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.753000Z",
"spacegroup": 1
},
{
"id": "mp-766000",
"created_at": "2022-09-04T14:39:10.827980Z",
"structure_string": "Li1 V1 Cr1 P4 O14\n1.0\n4.886582 0.024918 0.054881\n0.012939 8.074219 -0.012588\n-2.195341 0.007488 6.655809\nLi V Cr P O\n1 1 1 4 14\ndirect\n0.166836 0.867388 0.675476 Li\n0.204370 0.495281 0.724313 V\n0.785612 0.004967 0.272143 Cr\n0.398010 0.182770 0.516927 P\n0.230728 0.779748 0.093093 P\n0.774049 0.279878 0.911036 P\n0.601008 0.679246 0.480301 P\n0.041086 0.334616 0.852088 O\n0.146928 0.687149 0.890462 O\n0.169839 0.047911 0.488453 O\n0.265613 0.356625 0.520261 O\n0.388165 0.678591 0.605082 O\n0.579199 0.432092 0.904384 O\n0.604052 0.148354 0.744099 O\n0.421323 0.644853 0.251624 O\n0.417156 0.927984 0.079383 O\n0.578668 0.178629 0.377108 O\n0.744305 0.849115 0.491136 O\n0.821618 0.539505 0.539793 O\n0.868040 0.184548 0.103566 O\n0.969298 0.823428 0.156068 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Li",
"V",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P-V",
"density": 2.8839063663876834,
"density_atomic": 0.07967251628153718,
"volume": 263.5789727764179,
"volume_molar": 7.558617502075223,
"formula_full": "Li1 V1 Cr1 P4 O14",
"formula_reduced": "LiVCr(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -167.11832908,
"energy_per_atom": -7.958015670476191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.80132908,
"band_gap": 1.4875,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0557426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.971000Z",
"spacegroup": 1
},
{
"id": "mp-1174760",
"created_at": "2022-09-04T14:39:10.947476Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.946885 0.000000 0.000000\n0.027701 5.109051 0.000000\n1.206820 0.266996 16.731840\nLi Mn Co O\n8 2 4 14\ndirect\n0.922831 0.633017 0.147976 Li\n0.372023 0.797920 0.277642 Li\n0.794543 0.930823 0.424997 Li\n0.211148 0.069174 0.573435 Li\n0.647046 0.214358 0.713702 Li\n0.076894 0.360152 0.856984 Li\n0.493975 0.492043 0.006750 Li\n0.428639 0.151666 0.140956 Li\n0.977701 0.003702 0.003091 Mn\n0.287719 0.425880 0.428345 Mn\n0.869515 0.272033 0.274450 Co\n0.714251 0.585304 0.575079 Co\n0.150338 0.712540 0.717175 Co\n0.565270 0.849397 0.857206 Co\n0.456597 0.844293 0.060971 O\n0.895164 0.976992 0.219623 O\n0.322149 0.133993 0.361106 O\n0.758660 0.278624 0.496067 O\n0.183473 0.413512 0.643282 O\n0.620172 0.552458 0.786290 O\n0.987463 0.702987 0.925195 O\n0.393830 0.461909 0.220095 O\n0.812533 0.575299 0.367157 O\n0.248050 0.725856 0.500599 O\n0.684018 0.881247 0.642313 O\n0.151699 0.014341 0.786020 O\n0.511537 0.140904 0.931027 O\n0.962762 0.299575 0.062468 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.120702362718647,
"density_atomic": 0.11115036732755024,
"volume": 251.9109983459298,
"volume_molar": 5.418012467968987,
"formula_full": "Li8 Mn2 Co4 O14",
"formula_reduced": "Li4MnCo2O7",
"formula_anonymous": "AB2C4D7",
"energy": -182.88597733,
"energy_per_atom": -6.5316420475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.37997733,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.505000Z",
"spacegroup": 1
},
{
"id": "mp-764513",
"created_at": "2022-09-04T14:39:10.956961Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.235991 0.000000 0.000000\n-0.069777 -9.125341 0.000000\n2.567973 4.487660 10.175354\nLi Fe B O\n3 8 8 24\ndirect\n0.029670 0.031107 0.395557 Li\n0.984567 0.006574 0.661414 Li\n0.753467 0.740853 0.147174 Li\n0.018041 0.356259 0.372338 Fe\n0.273463 0.934656 0.886143 Fe\n0.470810 0.163024 0.629469 Fe\n0.234268 0.560311 0.130946 Fe\n0.764837 0.436764 0.873118 Fe\n0.517717 0.846732 0.386495 Fe\n0.980608 0.646535 0.628572 Fe\n0.745700 0.068254 0.127636 Fe\n0.031905 0.688291 0.377507 B\n0.269063 0.607038 0.881369 B\n0.489687 0.820502 0.634368 B\n0.235268 0.885422 0.128960 B\n0.515118 0.184387 0.375398 B\n0.763698 0.103724 0.873941 B\n0.964916 0.310642 0.620289 B\n0.730360 0.402971 0.130373 B\n0.010833 0.068754 0.852896 O\n0.133943 0.707010 0.825975 O\n0.131052 0.523887 0.931177 O\n0.080813 0.169500 0.602181 O\n0.050131 0.419428 0.574941 O\n0.241754 0.837149 0.668937 O\n0.253978 0.652460 0.325656 O\n0.530290 0.595789 0.890286 O\n0.638640 0.223461 0.843007 O\n0.429339 0.072615 0.417415 O\n0.362012 0.301937 0.365968 O\n0.634305 0.016494 0.922365 O\n0.346997 0.973829 0.074238 O\n0.635503 0.697380 0.638070 O\n0.581794 0.933532 0.596520 O\n0.393146 0.775732 0.164493 O\n0.469219 0.406414 0.123824 O\n0.758036 0.347218 0.681428 O\n0.764171 0.171777 0.344219 O\n0.953008 0.586733 0.431935 O\n0.898757 0.814385 0.371118 O\n0.852457 0.504558 0.087436 O\n0.880715 0.305570 0.180059 O\n0.985502 0.901150 0.146192 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.2039123013458704,
"density_atomic": 0.08844452107974386,
"volume": 486.1804832571832,
"volume_molar": 6.808947220789722,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.37310182,
"energy_per_atom": -7.962165158604651,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.83710182,
"band_gap": 1.6684,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 37.0003261,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.373000Z",
"spacegroup": 1
},
{
"id": "mp-774778",
"created_at": "2022-09-04T14:39:10.977017Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n8.406901 0.000000 0.000000\n-1.944395 8.190001 0.000000\n-3.104442 -3.867692 8.891561\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.485799 0.973892 0.730891 Na\n0.725457 0.737718 0.730478 Na\n0.774105 0.750790 0.271055 Na\n0.056136 0.796537 0.084753 Na\n0.568556 0.309219 0.085542 Na\n0.941516 0.201346 0.921106 Na\n0.240743 0.252197 0.732673 Na\n0.004128 0.491438 0.732025 Na\n0.263148 0.256827 0.270542 Na\n0.509823 0.013997 0.264558 Na\n0.062185 0.814279 0.653504 Ni\n0.429652 0.684354 0.344546 Ni\n0.563327 0.311876 0.653054 Ni\n0.937528 0.192190 0.344820 Ni\n0.194741 0.945914 0.421742 P\n0.690939 0.441039 0.419904 P\n0.300998 0.554000 0.576085 P\n0.808105 0.056853 0.581672 P\n0.237184 0.987443 0.936121 C\n0.263967 0.513030 0.067117 C\n0.733471 0.488034 0.931707 C\n0.766823 0.012502 0.065428 C\n0.683032 0.932126 0.923475 O\n0.915169 0.978670 0.682245 O\n0.837471 0.588067 0.566327 O\n0.433582 0.684464 0.538566 O\n0.065711 0.823123 0.459671 O\n0.659843 0.906595 0.430985 O\n0.278688 0.838512 0.322564 O\n0.579859 0.521257 0.318702 O\n0.758269 0.323493 0.318234 O\n0.717784 0.964521 0.160772 O\n0.213679 0.458448 0.160236 O\n0.403594 0.658624 0.131822 O\n0.910338 0.153229 0.122971 O\n0.811632 0.573141 0.073360 O\n0.180351 0.429916 0.924821 O\n0.094649 0.844618 0.876665 O\n0.592485 0.341163 0.870134 O\n0.789890 0.536802 0.838328 O\n0.290328 0.041181 0.843875 O\n0.224832 0.665443 0.673207 O\n0.414082 0.478552 0.674575 O\n0.727368 0.162226 0.679797 O\n0.342403 0.091902 0.569800 O\n0.935661 0.185681 0.545044 O\n0.558716 0.314394 0.456698 O\n0.157389 0.406374 0.430205 O\n0.088658 0.021915 0.318604 O\n0.319262 0.073297 0.079321 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.9418310698735133,
"density_atomic": 0.0816717956350979,
"volume": 612.2064491320286,
"volume_molar": 7.373586821705714,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D5E14",
"energy": -340.97304562,
"energy_per_atom": -6.8194609124,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.57304562,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9666339,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.810000Z",
"spacegroup": 1
},
{
"id": "mp-1176957",
"created_at": "2022-09-04T14:39:11.054980Z",
"structure_string": "Li14 Mn8 P16 O56\n1.0\n9.919187 0.000000 0.000000\n-0.062368 9.931621 0.000000\n-0.051732 -2.486861 11.106623\nLi Mn P O\n14 8 16 56\ndirect\n0.288815 0.114857 0.450192 Li\n0.895093 0.086680 0.026502 Li\n0.594835 0.157493 0.043996 Li\n0.387449 0.412864 0.971774 Li\n0.077470 0.329579 0.456134 Li\n0.775678 0.380339 0.553622 Li\n0.221518 0.611314 0.448309 Li\n0.921895 0.670725 0.545949 Li\n0.606357 0.584045 0.028954 Li\n0.406937 0.847434 0.954652 Li\n0.910925 0.649947 0.041518 Li\n0.108015 0.914963 0.970505 Li\n0.427071 0.838798 0.461070 Li\n0.720457 0.897370 0.553014 Li\n0.083565 0.206318 0.681702 Mn\n0.787379 0.257716 0.823243 Mn\n0.282733 0.242710 0.172649 Mn\n0.573759 0.295521 0.334083 Mn\n0.420824 0.703671 0.677505 Mn\n0.715126 0.755677 0.823794 Mn\n0.215184 0.741586 0.174390 Mn\n0.921558 0.798899 0.325625 Mn\n0.548278 0.025344 0.758263 P\n0.295903 0.118197 0.890042 P\n0.069376 0.058147 0.243573 P\n0.849250 0.124569 0.424103 P\n0.350782 0.377664 0.571519 P\n0.568229 0.441497 0.758354 P\n0.950652 0.524152 0.759179 P\n0.792086 0.380262 0.108385 P\n0.204814 0.617583 0.891283 P\n0.047761 0.474394 0.242081 P\n0.433304 0.557532 0.244114 P\n0.649462 0.622611 0.426431 P\n0.149908 0.879034 0.574499 P\n0.932445 0.940779 0.755472 P\n0.703939 0.881352 0.108489 P\n0.452854 0.973091 0.238134 P\n0.584232 0.017226 0.629773 O\n0.160188 0.026394 0.556234 O\n0.913028 0.086470 0.731118 O\n0.644044 0.116680 0.853110 O\n0.402887 0.096009 0.778821 O\n0.173906 0.175734 0.839387 O\n0.365878 0.222169 0.997248 O\n0.724124 0.019149 0.075560 O\n0.923819 0.112429 0.294882 O\n0.065878 0.062098 0.111543 O\n0.464076 0.124818 0.216083 O\n0.714502 0.193136 0.410369 O\n0.175387 0.163617 0.310995 O\n0.936120 0.223059 0.517587 O\n0.426663 0.280575 0.472513 O\n0.682733 0.344453 0.699977 O\n0.210340 0.315094 0.584101 O\n0.955729 0.372107 0.779075 O\n0.426609 0.381495 0.698553 O\n0.557865 0.439320 0.890153 O\n0.230285 0.482694 0.923355 O\n0.848009 0.271410 0.999759 O\n0.668576 0.320848 0.159801 O\n0.902340 0.399071 0.217385 O\n0.417134 0.410623 0.269830 O\n0.148031 0.390230 0.154838 O\n0.912663 0.525616 0.630313 O\n0.657487 0.474358 0.444982 O\n0.339861 0.527461 0.557939 O\n0.077840 0.479070 0.374027 O\n0.862239 0.612482 0.856416 O\n0.585851 0.586494 0.730853 O\n0.099697 0.589387 0.776339 O\n0.324847 0.688006 0.843687 O\n0.133744 0.722461 0.995488 O\n0.775602 0.518835 0.076522 O\n0.435999 0.562083 0.112615 O\n0.580291 0.613799 0.295891 O\n0.033862 0.621744 0.215522 O\n0.789912 0.685168 0.418274 O\n0.327744 0.659439 0.312171 O\n0.564072 0.722810 0.517552 O\n0.063334 0.777719 0.482585 O\n0.828093 0.835862 0.685606 O\n0.289215 0.814038 0.582140 O\n0.534632 0.880028 0.791746 O\n0.935122 0.935136 0.887157 O\n0.079584 0.886647 0.704304 O\n0.277268 0.980986 0.924938 O\n0.633486 0.776466 0.003968 O\n0.828108 0.817114 0.153992 O\n0.601474 0.907073 0.223532 O\n0.364014 0.885473 0.139288 O\n0.088876 0.913063 0.269045 O\n0.837318 0.977014 0.442451 O\n0.410367 0.971455 0.364832 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.926365374600158,
"density_atomic": 0.08591116476069262,
"volume": 1094.1534812365658,
"volume_molar": 7.009730081968742,
"formula_full": "Li14 Mn8 P16 O56",
"formula_reduced": "Li7Mn4(P2O7)4",
"formula_anonymous": "A4B7C8D28",
"energy": -711.75705053,
"energy_per_atom": -7.571883516276596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -659.94105053,
"band_gap": 0.1302000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.118000Z",
"spacegroup": 1
}
]
}