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=total_magnetization&page=10368",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=total_magnetization&page=10366",
"results": [
{
"id": "mp-1182686",
"created_at": "2022-09-04T14:41:07.581349Z",
"structure_string": "Fe6 S6 O60\n1.0\n7.172349 -11.518554 0.000000\n7.172349 11.518554 0.000000\n-11.326066 0.000000 7.472610\nFe S O\n6 6 60\ndirect\n0.739042 0.026592 0.302810 Fe\n0.302810 0.739042 0.026592 Fe\n0.026592 0.302810 0.739042 Fe\n0.260958 0.973408 0.697190 Fe\n0.697190 0.260958 0.973408 Fe\n0.973408 0.697190 0.260958 Fe\n0.764398 0.878437 0.420668 S\n0.420668 0.764398 0.878437 S\n0.878437 0.420668 0.764398 S\n0.235602 0.121563 0.579332 S\n0.579332 0.235602 0.121563 S\n0.121563 0.579332 0.235602 S\n0.799212 0.007297 0.547714 O\n0.547714 0.799212 0.007297 O\n0.007297 0.547714 0.799212 O\n0.200788 0.992703 0.452286 O\n0.452286 0.200788 0.992703 O\n0.992703 0.452286 0.200788 O\n0.539455 0.674486 0.275993 O\n0.275993 0.539455 0.674486 O\n0.674486 0.275993 0.539455 O\n0.460545 0.325514 0.724007 O\n0.724007 0.460545 0.325514 O\n0.325514 0.724007 0.460545 O\n0.864306 0.860199 0.479183 O\n0.479183 0.864306 0.860199 O\n0.860199 0.479183 0.864306 O\n0.135694 0.139801 0.520817 O\n0.520817 0.135694 0.139801 O\n0.139801 0.520817 0.135694 O\n0.736046 0.874068 0.298888 O\n0.298888 0.736046 0.874068 O\n0.874068 0.298888 0.736046 O\n0.263954 0.125932 0.701112 O\n0.701112 0.263954 0.125932 O\n0.125932 0.701112 0.263954 O\n0.551366 0.946302 0.240018 O\n0.240018 0.551366 0.946302 O\n0.946302 0.240018 0.551366 O\n0.448634 0.053698 0.759982 O\n0.759982 0.448634 0.053698 O\n0.053698 0.759982 0.448634 O\n0.895346 0.143449 0.286475 O\n0.286475 0.895346 0.143449 O\n0.143449 0.286475 0.895346 O\n0.104654 0.856551 0.713525 O\n0.713525 0.104654 0.856551 O\n0.856551 0.713525 0.104654 O\n0.801788 0.156979 0.257680 O\n0.257680 0.801788 0.156979 O\n0.156979 0.257680 0.801788 O\n0.198212 0.843021 0.742320 O\n0.742320 0.198212 0.843021 O\n0.843021 0.742320 0.198212 O\n0.906507 0.959647 0.020677 O\n0.020677 0.906507 0.959647 O\n0.959647 0.020677 0.906507 O\n0.093493 0.040353 0.979323 O\n0.979323 0.093493 0.040353 O\n0.040353 0.979323 0.093493 O\n0.478438 0.542280 0.592377 O\n0.592377 0.478438 0.542280 O\n0.542280 0.592377 0.478438 O\n0.521562 0.457720 0.407623 O\n0.407623 0.521562 0.457720 O\n0.457720 0.407623 0.521562 O\n0.832585 0.513609 0.466222 O\n0.466222 0.832585 0.513609 O\n0.513609 0.466222 0.832585 O\n0.167415 0.486391 0.533778 O\n0.533778 0.167415 0.486391 O\n0.486391 0.533778 0.167415 O\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S",
"density": 2.000424630750101,
"density_atomic": 0.058313728105934215,
"volume": 1234.700684360344,
"volume_molar": 10.327140719008781,
"formula_full": "Fe6 S6 O60",
"formula_reduced": "FeSO10",
"formula_anonymous": "ABC10",
"energy": -394.19192089,
"energy_per_atom": -5.474887790138889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.65592089,
"band_gap": 0.1726000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9982618,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.960000Z",
"spacegroup": 148
},
{
"id": "mp-1214662",
"created_at": "2022-09-04T14:41:03.152803Z",
"structure_string": "Ba6 P12 H12 O36\n1.0\n7.711481 0.000000 0.000000\n-1.944089 11.729882 0.000000\n-1.847290 -3.976339 12.414687\nBa P H O\n6 12 12 36\ndirect\n0.294244 0.376479 0.524513 Ba\n0.705756 0.623521 0.475487 Ba\n0.479588 0.169774 0.755248 Ba\n0.520412 0.830226 0.244752 Ba\n0.056748 0.035305 0.192184 Ba\n0.943252 0.964695 0.807816 Ba\n0.029322 0.778544 0.337461 P\n0.970678 0.221456 0.662539 P\n0.875938 0.115730 0.431046 P\n0.124062 0.884270 0.568954 P\n0.565785 0.122135 0.161993 P\n0.434215 0.877865 0.838007 P\n0.302973 0.187222 0.018881 P\n0.697027 0.812778 0.981119 P\n0.308793 0.705453 0.461637 P\n0.691207 0.294547 0.538363 P\n0.424390 0.335604 0.242716 P\n0.575610 0.664396 0.757284 P\n0.018323 0.591997 0.855923 H\n0.981677 0.408003 0.144077 H\n0.061085 0.579313 0.634923 H\n0.938915 0.420687 0.365077 H\n0.215435 0.807702 0.048975 H\n0.784565 0.192298 0.951025 H\n0.777174 0.565074 0.067613 H\n0.222826 0.434926 0.932387 H\n0.363795 0.025781 0.393894 H\n0.636205 0.974219 0.606106 H\n0.402599 0.571280 0.149887 H\n0.597401 0.428720 0.850113 H\n0.122016 0.677041 0.376386 O\n0.877984 0.322959 0.623614 O\n0.168172 0.269021 0.680148 O\n0.831828 0.730979 0.319852 O\n0.203338 0.005945 0.646345 O\n0.796662 0.994055 0.353655 O\n0.751460 0.104036 0.157784 O\n0.248540 0.895964 0.842216 O\n0.580922 0.258418 0.236769 O\n0.419078 0.741582 0.763231 O\n0.475981 0.130572 0.045150 O\n0.524019 0.869428 0.954850 O\n0.308516 0.211268 0.913415 O\n0.691484 0.788732 0.086585 O\n0.347821 0.313509 0.114695 O\n0.652179 0.686491 0.885305 O\n0.537050 0.239597 0.580355 O\n0.462950 0.760403 0.419645 O\n0.043538 0.182246 0.410563 O\n0.956462 0.817754 0.589437 O\n0.435476 0.034576 0.194604 O\n0.564524 0.965424 0.805396 O\n0.094744 0.893245 0.447649 O\n0.905256 0.106755 0.552351 O\n0.281188 0.280435 0.292420 O\n0.718812 0.719565 0.707580 O\n0.329679 0.594807 0.491875 O\n0.670321 0.405193 0.508125 O\n0.512908 0.464835 0.290982 O\n0.487092 0.535165 0.709018 O\n0.121904 0.816093 0.255341 O\n0.878096 0.183907 0.744659 O\n0.134089 0.109390 0.027175 O\n0.865911 0.890610 0.972825 O\n0.723623 0.195979 0.434682 O\n0.276377 0.804021 0.565318 O\n",
"nsites": 66,
"nelements": 4,
"elements": [
"Ba",
"P",
"H",
"O"
],
"chemical_system": "Ba-H-O-P",
"density": 2.637598998842244,
"density_atomic": 0.0587728464713404,
"volume": 1122.9675600650685,
"volume_molar": 10.246467750947872,
"formula_full": "Ba6 P12 H12 O36",
"formula_reduced": "BaP2(HO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -427.3296356400001,
"energy_per_atom": -6.474691449090911,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.59763564,
"band_gap": 2.9723,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9982711,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.003000Z",
"spacegroup": 2
},
{
"id": "mp-1221176",
"created_at": "2022-09-04T14:43:42.262548Z",
"structure_string": "Na4 Mn3 B1 O8\n1.0\n0.000000 -2.775595 0.000000\n10.477414 0.000000 -4.415523\n2.659073 1.387798 4.719661\nNa Mn B O\n4 3 1 8\ndirect\n0.250468 0.627232 0.500937 Na\n0.750775 0.880358 0.501550 Na\n0.249225 0.119642 0.498450 Na\n0.749532 0.372768 0.499063 Na\n0.500883 0.240534 0.001766 Mn\n0.000000 0.500000 0.000000 Mn\n0.499117 0.759466 0.998234 Mn\n0.000000 0.000000 0.000000 B\n0.605614 0.551806 0.211228 O\n0.104182 0.812406 0.208365 O\n0.587559 0.041919 0.175118 O\n0.104980 0.294630 0.209960 O\n0.895020 0.705370 0.790040 O\n0.412441 0.958081 0.824882 O\n0.895818 0.187594 0.791635 O\n0.394386 0.448194 0.788772 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Na",
"Mn",
"B",
"O"
],
"chemical_system": "B-Mn-Na-O",
"density": 3.8675759020789067,
"density_atomic": 0.09420545468948376,
"volume": 169.84154529839657,
"volume_molar": 6.392560579267877,
"formula_full": "Na4 Mn3 B1 O8",
"formula_reduced": "Na4Mn3BO8",
"formula_anonymous": "AB3C4D8",
"energy": -108.69804729,
"energy_per_atom": -6.793627955625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.19804729,
"band_gap": 1.8669,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.998283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.509000Z",
"spacegroup": 12
},
{
"id": "mp-1248380",
"created_at": "2022-09-04T14:39:19.272904Z",
"structure_string": "Al10 Cu6 O24\n1.0\n2.882823 5.026362 0.000000\n-2.882823 5.026362 0.000000\n0.000000 0.085645 14.164886\nAl Cu O\n10 6 24\ndirect\n0.334301 0.334301 0.835766 Al\n0.665699 0.665699 0.164234 Al\n0.163681 0.163681 0.665925 Al\n0.836319 0.836319 0.334075 Al\n0.831202 0.334832 0.836153 Al\n0.500000 0.000000 0.500000 Al\n0.168798 0.665168 0.163847 Al\n0.334832 0.831202 0.836153 Al\n0.000000 0.500000 0.500000 Al\n0.665168 0.168798 0.163847 Al\n0.832637 0.832637 0.956947 Cu\n0.501533 0.501533 0.620208 Cu\n0.164551 0.164551 0.294068 Cu\n0.835449 0.835449 0.705932 Cu\n0.498467 0.498467 0.379792 Cu\n0.167363 0.167363 0.043053 Cu\n0.021029 0.460306 0.754717 O\n0.657870 0.135167 0.414399 O\n0.341152 0.818567 0.098112 O\n0.181433 0.658848 0.901888 O\n0.864833 0.342130 0.585601 O\n0.539694 0.978971 0.245283 O\n0.659188 0.659188 0.902183 O\n0.316109 0.316109 0.579488 O\n0.980108 0.980108 0.245373 O\n0.500161 0.500161 0.763385 O\n0.181917 0.181917 0.426714 O\n0.833642 0.833642 0.095298 O\n0.019892 0.019892 0.754627 O\n0.683891 0.683891 0.420512 O\n0.340812 0.340812 0.097817 O\n0.166358 0.166358 0.904702 O\n0.818083 0.818083 0.573286 O\n0.499839 0.499839 0.236615 O\n0.658848 0.181433 0.901888 O\n0.342130 0.864833 0.585601 O\n0.978971 0.539694 0.245283 O\n0.460306 0.021029 0.754717 O\n0.135167 0.657870 0.414399 O\n0.818567 0.341152 0.098112 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.187038256301395,
"density_atomic": 0.09744177137241732,
"volume": 410.5015686457721,
"volume_molar": 6.1802455714641065,
"formula_full": "Al10 Cu6 O24",
"formula_reduced": "Al5(CuO4)3",
"formula_anonymous": "A3B5C12",
"energy": -273.12738668,
"energy_per_atom": -6.8281846669999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.63938668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9982844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.197000Z",
"spacegroup": 12
},
{
"id": "mp-766935",
"created_at": "2022-09-04T14:48:28.276279Z",
"structure_string": "Na4 Mn4 P4 C4 O28\n1.0\n6.252842 0.000000 0.000000\n-0.212672 9.088036 0.000000\n-0.042712 -0.361849 10.467371\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.467291 0.240716 0.376229 Na\n0.028638 0.241412 0.876891 Na\n0.974238 0.759697 0.119577 Na\n0.974976 0.760715 0.621665 Na\n0.748283 0.342151 0.108782 Mn\n0.751674 0.342043 0.609031 Mn\n0.260469 0.657831 0.391576 Mn\n0.264563 0.658298 0.891514 Mn\n0.251063 0.433063 0.141464 P\n0.251070 0.432651 0.641583 P\n0.753288 0.567484 0.358905 P\n0.756246 0.567403 0.858911 P\n0.745685 0.076485 0.134459 C\n0.740156 0.076183 0.634694 C\n0.244369 0.922503 0.365232 C\n0.258208 0.923665 0.865251 C\n0.231958 0.056059 0.349940 O\n0.253527 0.057284 0.850081 O\n0.750468 0.140952 0.023717 O\n0.733969 0.141022 0.524028 O\n0.740641 0.176856 0.229317 O\n0.745611 0.176758 0.729710 O\n0.056342 0.330098 0.104107 O\n0.442667 0.332037 0.113248 O\n0.056423 0.325761 0.615373 O\n0.442768 0.335777 0.602800 O\n0.250788 0.474158 0.287285 O\n0.745503 0.425041 0.434268 O\n0.253206 0.474482 0.787307 O\n0.757908 0.425048 0.934265 O\n0.250029 0.575097 0.065652 O\n0.762319 0.526569 0.213121 O\n0.241774 0.574152 0.565439 O\n0.763190 0.526557 0.713112 O\n0.563430 0.669044 0.389698 O\n0.949455 0.669425 0.394886 O\n0.566868 0.667700 0.891903 O\n0.952770 0.671002 0.892826 O\n0.249802 0.821852 0.270489 O\n0.260261 0.822625 0.770484 O\n0.253889 0.858745 0.476236 O\n0.260601 0.859206 0.976225 O\n0.746045 0.942138 0.149408 O\n0.743374 0.942260 0.649311 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Na",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Mn-Na-O-P",
"density": 2.600809400320661,
"density_atomic": 0.07397203484592835,
"volume": 594.8193812924683,
"volume_molar": 8.14110463845308,
"formula_full": "Na4 Mn4 P4 C4 O28",
"formula_reduced": "NaMnPCO7",
"formula_anonymous": "ABCDE7",
"energy": -334.65428839000003,
"energy_per_atom": -7.60577928159091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.74628839,
"band_gap": 0.4923999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9982879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.703000Z",
"spacegroup": 1
},
{
"id": "mp-557241",
"created_at": "2022-09-04T14:41:11.018494Z",
"structure_string": "Li4 V8 O20\n1.0\n2.917814 0.000000 0.000000\n0.000000 10.905631 0.000000\n0.000000 0.000000 12.005347\nLi V O\n4 8 20\ndirect\n0.000000 0.185652 0.247859 Li\n0.000000 0.814348 0.747859 Li\n0.500000 0.314348 0.747859 Li\n0.500000 0.685652 0.247859 Li\n0.500000 0.554280 0.877355 V\n0.000000 0.945720 0.377355 V\n0.500000 0.445720 0.377355 V\n0.500000 0.851031 0.969154 V\n0.500000 0.148969 0.469154 V\n0.000000 0.054280 0.877355 V\n0.000000 0.351031 0.969154 V\n0.000000 0.648969 0.469154 V\n0.000000 0.766705 0.591100 O\n0.000000 0.357128 0.128379 O\n0.000000 0.534724 0.985486 O\n0.000000 0.214102 0.853999 O\n0.500000 0.714102 0.853999 O\n0.000000 0.785898 0.353999 O\n0.500000 0.285898 0.353999 O\n0.000000 0.465276 0.485486 O\n0.500000 0.965276 0.485486 O\n0.000000 0.553585 0.308966 O\n0.000000 0.642872 0.628379 O\n0.500000 0.946415 0.808966 O\n0.000000 0.233295 0.091100 O\n0.500000 0.053585 0.308966 O\n0.000000 0.446415 0.808966 O\n0.500000 0.266705 0.591100 O\n0.500000 0.857128 0.128379 O\n0.500000 0.733295 0.091100 O\n0.500000 0.034724 0.985486 O\n0.500000 0.142872 0.628379 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 3.283040665146072,
"density_atomic": 0.083765822713135,
"volume": 382.01737849083645,
"volume_molar": 7.189257581368792,
"formula_full": "Li4 V8 O20",
"formula_reduced": "LiV2O5",
"formula_anonymous": "AB2C5",
"energy": -225.74772724,
"energy_per_atom": -7.05461647625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.92772724,
"band_gap": 0.1968999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.615000Z",
"spacegroup": 36
},
{
"id": "mp-1204541",
"created_at": "2022-09-04T14:45:23.736232Z",
"structure_string": "Co4 P4 H32 C12 N12 O28\n1.0\n0.000000 -7.489451 0.000000\n-8.746748 0.000000 1.848902\n-0.122241 0.000000 -15.644806\nCo P H C N O\n4 4 32 12 12 28\ndirect\n0.973442 0.288101 0.605055 Co\n0.526558 0.788101 0.105055 Co\n0.026558 0.711899 0.394945 Co\n0.473442 0.211899 0.894945 Co\n0.622566 0.367953 0.734407 P\n0.877434 0.867953 0.234407 P\n0.377434 0.632047 0.265593 P\n0.122566 0.132047 0.765593 P\n0.557243 0.504065 0.786339 H\n0.942757 0.004065 0.286339 H\n0.442757 0.495935 0.213661 H\n0.057243 0.995935 0.713661 H\n0.353767 0.288220 0.681531 H\n0.146233 0.788220 0.181531 H\n0.646233 0.711780 0.318469 H\n0.853767 0.211780 0.818469 H\n0.627363 0.770230 0.526183 H\n0.872637 0.270230 0.026183 H\n0.372637 0.229770 0.473817 H\n0.127363 0.729770 0.973817 H\n0.421996 0.674078 0.527138 H\n0.078004 0.174078 0.027138 H\n0.578004 0.325922 0.472862 H\n0.921996 0.825922 0.972862 H\n0.685626 0.970061 0.643486 H\n0.814374 0.470061 0.143486 H\n0.314374 0.029939 0.356514 H\n0.185626 0.529939 0.856514 H\n0.569794 0.979179 0.740241 H\n0.930206 0.479179 0.240241 H\n0.430206 0.020821 0.259759 H\n0.069794 0.520821 0.759759 H\n0.334191 0.819921 0.748750 H\n0.165809 0.319921 0.248750 H\n0.665809 0.180079 0.251250 H\n0.834191 0.680079 0.751250 H\n0.284324 0.667553 0.662186 H\n0.215676 0.167553 0.162186 H\n0.715676 0.332447 0.337814 H\n0.784324 0.832447 0.837814 H\n0.086249 0.024537 0.479371 C\n0.413751 0.524537 0.979371 C\n0.913751 0.975463 0.520629 C\n0.586249 0.475463 0.020629 C\n0.074714 0.542032 0.529811 C\n0.425286 0.042032 0.029811 C\n0.925286 0.457968 0.470189 C\n0.574714 0.957968 0.970189 C\n0.497698 0.802819 0.643166 C\n0.002302 0.302819 0.143166 C\n0.502302 0.197181 0.356834 C\n0.997698 0.697181 0.856834 C\n0.525922 0.732454 0.560433 N\n0.974078 0.232454 0.060433 N\n0.474078 0.267546 0.439567 N\n0.025922 0.767546 0.939567 N\n0.606987 0.915200 0.681686 N\n0.893013 0.415200 0.181686 N\n0.393013 0.084800 0.318314 N\n0.106987 0.584800 0.818314 N\n0.365834 0.755925 0.689587 N\n0.134166 0.255925 0.189587 N\n0.634166 0.244075 0.310413 N\n0.865834 0.744075 0.810413 N\n0.475833 0.316203 0.661727 O\n0.024167 0.816203 0.161727 O\n0.524167 0.683797 0.338273 O\n0.975833 0.183797 0.838273 O\n0.645917 0.250981 0.793659 O\n0.854083 0.750981 0.293659 O\n0.354083 0.749019 0.206341 O\n0.145917 0.249019 0.706341 O\n0.791641 0.408202 0.690617 O\n0.708359 0.908202 0.190617 O\n0.208359 0.591798 0.309383 O\n0.291641 0.091798 0.809383 O\n0.146689 0.156404 0.510543 O\n0.353311 0.656404 0.010543 O\n0.853311 0.843596 0.489457 O\n0.646689 0.343596 0.989457 O\n0.154115 0.929522 0.416490 O\n0.345885 0.429522 0.916490 O\n0.845885 0.070478 0.583510 O\n0.654115 0.570478 0.083510 O\n0.109965 0.495979 0.599781 O\n0.390035 0.995979 0.099781 O\n0.890035 0.504021 0.400219 O\n0.609965 0.004021 0.900219 O\n0.151835 0.651885 0.504732 O\n0.348165 0.151885 0.004732 O\n0.848165 0.348115 0.495268 O\n0.651835 0.848115 0.995268 O\n",
"nsites": 92,
"nelements": 6,
"elements": [
"Co",
"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Co-H-N-O-P",
"density": 1.8635710448454874,
"density_atomic": 0.08961987688746677,
"volume": 1026.5579823940384,
"volume_molar": 6.719648552476632,
"formula_full": "Co4 P4 H32 C12 N12 O28",
"formula_reduced": "CoPH8C3N3O7",
"formula_anonymous": "ABC3D3E7F8",
"energy": -612.73795401,
"energy_per_atom": -6.660195152282609,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -582.61795401,
"band_gap": 2.6717,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9983244,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:05.999000Z",
"spacegroup": 14
},
{
"id": "mp-780606",
"created_at": "2022-09-04T14:43:09.628757Z",
"structure_string": "Li6 Cr4 P6 O24\n1.0\n-5.101918 7.410700 -0.116404\n0.132759 4.740273 -6.907125\n-3.769633 -2.660914 -7.002675\nLi Cr P O\n6 4 6 24\ndirect\n0.848369 0.814399 0.917862 Li\n0.856536 0.408292 0.671510 Li\n0.626572 0.187505 0.254390 Li\n0.137826 0.942199 0.730815 Li\n0.135071 0.601974 0.328130 Li\n0.134415 0.187387 0.078790 Li\n0.955176 0.697147 0.647750 Cr\n0.563909 0.294324 0.853265 Cr\n0.432041 0.712801 0.143549 Cr\n0.041285 0.306756 0.345519 Cr\n0.751764 0.497778 0.961776 P\n0.747014 0.209393 0.539465 P\n0.747392 0.791651 0.250480 P\n0.249752 0.212812 0.747357 P\n0.250953 0.788368 0.463334 P\n0.243639 0.506104 0.038668 P\n0.800852 0.665557 0.826522 O\n0.736866 0.384589 0.867482 O\n0.899778 0.254370 0.536395 O\n0.730527 0.134092 0.745943 O\n0.580243 0.609085 0.000293 O\n0.798678 0.024453 0.508797 O\n0.802970 0.700784 0.467964 O\n0.905453 0.642232 0.206124 O\n0.908528 0.309754 0.154233 O\n0.418075 0.197387 0.802417 O\n0.266965 0.988028 0.875237 O\n0.575453 0.406779 0.379752 O\n0.427323 0.589042 0.613478 O\n0.718663 0.022081 0.127556 O\n0.582467 0.798270 0.200103 O\n0.093009 0.698206 0.840548 O\n0.092232 0.366156 0.789660 O\n0.193533 0.300528 0.530979 O\n0.190439 0.976132 0.492967 O\n0.421092 0.383083 0.012769 O\n0.266565 0.868538 0.255292 O\n0.107926 0.728509 0.475942 O\n0.258535 0.618968 0.132704 O\n0.192747 0.340239 0.167557 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.952162093335476,
"density_atomic": 0.08678088819136208,
"volume": 460.93098185161796,
"volume_molar": 6.939478133388622,
"formula_full": "Li6 Cr4 P6 O24",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -308.01173606,
"energy_per_atom": -7.7002934015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.52773606,
"band_gap": 2.9721,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983301,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.088000Z",
"spacegroup": 1
},
{
"id": "mp-26984",
"created_at": "2022-09-04T14:45:09.456124Z",
"structure_string": "Mn4 P16 O48\n1.0\n8.386358 0.000000 0.000000\n0.000000 9.014296 0.000000\n0.000000 0.000000 12.737854\nMn P O\n4 16 48\ndirect\n0.362073 0.750000 0.000000 Mn\n0.637927 0.250000 0.000000 Mn\n0.137927 0.250000 0.500000 Mn\n0.862073 0.750000 0.500000 Mn\n0.186729 0.505371 0.144058 P\n0.813271 0.005371 0.144058 P\n0.460668 0.015480 0.149754 P\n0.539332 0.515480 0.149754 P\n0.039332 0.515480 0.350246 P\n0.960668 0.015480 0.350246 P\n0.313271 0.005371 0.355942 P\n0.686729 0.505371 0.355942 P\n0.313271 0.494629 0.644058 P\n0.686729 0.994629 0.644058 P\n0.039332 0.984520 0.649754 P\n0.960668 0.484520 0.649754 P\n0.460668 0.484520 0.850246 P\n0.539332 0.984520 0.850246 P\n0.186729 0.994629 0.855942 P\n0.813271 0.494629 0.855942 P\n0.202166 0.629939 0.063061 O\n0.797834 0.129939 0.063061 O\n0.469270 0.133931 0.064793 O\n0.530730 0.633931 0.064793 O\n0.093992 0.372715 0.118146 O\n0.906008 0.872715 0.118146 O\n0.360683 0.880286 0.121521 O\n0.639317 0.380286 0.121521 O\n0.366665 0.464779 0.184516 O\n0.633335 0.964779 0.184516 O\n0.119123 0.588451 0.250163 O\n0.880877 0.088451 0.250163 O\n0.380877 0.088451 0.249837 O\n0.619123 0.588451 0.249837 O\n0.133335 0.964779 0.315484 O\n0.866665 0.464779 0.315484 O\n0.139317 0.380286 0.378479 O\n0.860683 0.880286 0.378479 O\n0.406008 0.872715 0.381854 O\n0.593992 0.372715 0.381854 O\n0.030730 0.633931 0.435207 O\n0.969270 0.133931 0.435207 O\n0.297834 0.129939 0.436939 O\n0.702166 0.629939 0.436939 O\n0.297834 0.370061 0.563061 O\n0.702166 0.870061 0.563061 O\n0.030730 0.866069 0.564793 O\n0.969270 0.366069 0.564793 O\n0.406008 0.627285 0.618146 O\n0.593992 0.127285 0.618146 O\n0.139317 0.119714 0.621521 O\n0.860683 0.619714 0.621521 O\n0.133335 0.535221 0.684516 O\n0.866665 0.035221 0.684516 O\n0.380877 0.411549 0.750163 O\n0.619123 0.911549 0.750163 O\n0.119123 0.911549 0.749837 O\n0.880877 0.411549 0.749837 O\n0.366665 0.035221 0.815484 O\n0.633335 0.535221 0.815484 O\n0.360683 0.619714 0.878479 O\n0.639317 0.119714 0.878479 O\n0.093992 0.127285 0.881854 O\n0.906008 0.627285 0.881854 O\n0.469270 0.366069 0.935207 O\n0.530730 0.866069 0.935207 O\n0.202166 0.870061 0.936939 O\n0.797834 0.370061 0.936939 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.5578652434894673,
"density_atomic": 0.07061670240335244,
"volume": 962.9449929790518,
"volume_molar": 8.527926899789797,
"formula_full": "Mn4 P16 O48",
"formula_reduced": "Mn(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -524.35604611,
"energy_per_atom": -7.7111183251470585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -484.70804611,
"band_gap": 1.2741,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983321,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.492000Z",
"spacegroup": 60
},
{
"id": "mp-8829",
"created_at": "2022-09-04T14:39:38.957351Z",
"structure_string": "Cr4 Ga4 Se12\n1.0\n3.796335 0.000000 0.000000\n0.000000 10.389217 0.000000\n0.000000 0.000000 12.572385\nCr Ga Se\n4 4 12\ndirect\n0.250000 0.404773 0.610426 Cr\n0.750000 0.595227 0.389574 Cr\n0.250000 0.904773 0.889574 Cr\n0.750000 0.095227 0.110426 Cr\n0.750000 0.266656 0.794070 Ga\n0.250000 0.733344 0.205930 Ga\n0.750000 0.766656 0.705930 Ga\n0.250000 0.233344 0.294070 Ga\n0.250000 0.928421 0.094221 Se\n0.750000 0.071579 0.905779 Se\n0.250000 0.428421 0.405779 Se\n0.750000 0.571579 0.594221 Se\n0.750000 0.088528 0.317544 Se\n0.250000 0.911472 0.682456 Se\n0.750000 0.588528 0.182456 Se\n0.250000 0.411472 0.817544 Se\n0.250000 0.260755 0.103555 Se\n0.750000 0.739245 0.896445 Se\n0.250000 0.760755 0.396445 Se\n0.750000 0.239245 0.603555 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"Se"
],
"chemical_system": "Cr-Ga-Se",
"density": 4.803449905337064,
"density_atomic": 0.04033341337658829,
"volume": 495.86678452583163,
"volume_molar": 14.930897873115741,
"formula_full": "Cr4 Ga4 Se12",
"formula_reduced": "CrGaSe3",
"formula_anonymous": "ABC3",
"energy": -109.91077807,
"energy_per_atom": -5.4955389035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -104.24677807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983407,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.229000Z",
"spacegroup": 62
},
{
"id": "mp-19395",
"created_at": "2022-09-04T14:43:15.001124Z",
"structure_string": "Mn4 O8\n1.0\n2.865569 -0.000728 0.587157\n1.430411 7.014927 0.296261\n0.022098 0.002584 7.164070\nMn O\n4 8\ndirect\n0.651720 0.183104 0.516697 Mn\n0.167060 0.486470 0.183322 Mn\n0.834099 0.516327 0.819773 Mn\n0.349420 0.819682 0.486093 Mn\n0.836051 0.709259 0.623567 O\n0.457531 0.378522 0.710109 O\n0.543632 0.623959 0.293333 O\n0.164293 0.294330 0.380077 O\n0.156647 0.049469 0.640820 O\n0.795471 0.361934 0.050233 O\n0.844601 0.953264 0.361624 O\n0.205655 0.640841 0.953012 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.012095517999587,
"density_atomic": 0.08337571012719046,
"volume": 143.92681011884497,
"volume_molar": 7.222895913945639,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -97.90170849,
"energy_per_atom": -8.158475707500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.73370849,
"band_gap": 0.7973,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:01.152000Z",
"spacegroup": 87
},
{
"id": "mp-777682",
"created_at": "2022-09-04T14:40:14.583541Z",
"structure_string": "Li4 Nb2 V6 O16\n1.0\n3.005799 -5.206196 0.000000\n3.005799 5.206196 0.000000\n0.000000 0.000000 9.766519\nLi Nb V O\n4 2 6 16\ndirect\n0.333333 0.666667 0.898942 Li\n0.000000 0.000000 0.992870 Li\n0.000000 0.000000 0.492870 Li\n0.666667 0.333333 0.398942 Li\n0.333333 0.666667 0.490885 Nb\n0.666667 0.333333 0.990885 Nb\n0.170527 0.829473 0.215025 V\n0.170527 0.341054 0.215025 V\n0.658946 0.829473 0.215025 V\n0.341054 0.170527 0.715025 V\n0.829473 0.658946 0.715025 V\n0.829473 0.170527 0.715025 V\n0.167908 0.832092 0.592482 O\n0.037949 0.518974 0.344108 O\n0.333333 0.666667 0.107804 O\n0.000000 0.000000 0.308569 O\n0.000000 0.000000 0.808569 O\n0.167908 0.335816 0.592482 O\n0.481026 0.962051 0.344108 O\n0.481026 0.518974 0.344108 O\n0.335816 0.167908 0.092482 O\n0.664184 0.832092 0.592482 O\n0.518974 0.481026 0.844108 O\n0.518974 0.037949 0.844108 O\n0.666667 0.333333 0.607804 O\n0.832092 0.664184 0.092482 O\n0.962051 0.481026 0.844108 O\n0.832092 0.167908 0.092482 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Nb",
"V",
"O"
],
"chemical_system": "Li-Nb-O-V",
"density": 4.211353233814025,
"density_atomic": 0.09160259704086413,
"volume": 305.6681895984798,
"volume_molar": 6.574203084344333,
"formula_full": "Li4 Nb2 V6 O16",
"formula_reduced": "Li2NbV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -235.71900736,
"energy_per_atom": -8.418535977142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.52700736,
"band_gap": 1.1001999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9983537,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.224000Z",
"spacegroup": 186
}
]
}