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=elements&page=11501",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=11499",
"results": [
{
"id": "mp-831190",
"created_at": "2022-09-04T14:43:44.908168Z",
"structure_string": "Li4 V4 P4 H24 O30\n1.0\n2.530844 11.197748 0.000000\n-2.530844 11.197748 0.000000\n0.000000 2.077763 10.311538\nLi V P H O\n4 4 4 24 30\ndirect\n0.922022 0.600410 0.364276 Li\n0.399590 0.077978 0.135724 Li\n0.600410 0.922022 0.864276 Li\n0.077978 0.399590 0.635724 Li\n0.018150 0.732049 0.471460 V\n0.732049 0.018150 0.971460 V\n0.267951 0.981850 0.028540 V\n0.981850 0.267951 0.528540 V\n0.508130 0.176316 0.274079 P\n0.176316 0.508130 0.774079 P\n0.823684 0.491870 0.225921 P\n0.491870 0.823684 0.725921 P\n0.414294 0.541094 0.352800 H\n0.744098 0.179171 0.267886 H\n0.541094 0.414294 0.852800 H\n0.962348 0.851936 0.175051 H\n0.179171 0.744098 0.767886 H\n0.851936 0.962348 0.675051 H\n0.212505 0.581684 0.094815 H\n0.581684 0.212505 0.594815 H\n0.321816 0.121410 0.416061 H\n0.878590 0.678184 0.083939 H\n0.121410 0.321816 0.916061 H\n0.678184 0.878590 0.583939 H\n0.418316 0.787495 0.405185 H\n0.787495 0.418316 0.905185 H\n0.148064 0.037652 0.324949 H\n0.820829 0.255902 0.232114 H\n0.037652 0.148064 0.824949 H\n0.458906 0.585706 0.147200 H\n0.209035 0.793418 0.434232 H\n0.255902 0.820829 0.732114 H\n0.206582 0.790965 0.065768 H\n0.585706 0.458906 0.647200 H\n0.793418 0.209035 0.934232 H\n0.790965 0.206582 0.565768 H\n0.240179 0.688287 0.407792 O\n0.688287 0.240179 0.907792 O\n0.046302 0.785260 0.084553 O\n0.764632 0.011964 0.313988 O\n0.785260 0.046302 0.584553 O\n0.470476 0.266774 0.126333 O\n0.011964 0.764632 0.813988 O\n0.250227 0.436197 0.349471 O\n0.266774 0.470476 0.626333 O\n0.436197 0.250227 0.849471 O\n0.561117 0.995452 0.289345 O\n0.750396 0.835287 0.024487 O\n0.995452 0.561117 0.789345 O\n0.164713 0.249604 0.475513 O\n0.835287 0.750396 0.524487 O\n0.004548 0.438883 0.210655 O\n0.249604 0.164713 0.975513 O\n0.438883 0.004548 0.710655 O\n0.563803 0.749773 0.150529 O\n0.733226 0.529524 0.373667 O\n0.749773 0.563803 0.650529 O\n0.988036 0.235368 0.186012 O\n0.529524 0.733226 0.873667 O\n0.214740 0.953698 0.415447 O\n0.235368 0.988036 0.686012 O\n0.953698 0.214740 0.915447 O\n0.311713 0.759821 0.092208 O\n0.670992 0.329008 0.250000 O\n0.759821 0.311713 0.592208 O\n0.329008 0.670992 0.750000 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.4422762579177983,
"density_atomic": 0.11292612539873445,
"volume": 584.4528869378853,
"volume_molar": 5.332814473830774,
"formula_full": "Li4 V4 P4 H24 O30",
"formula_reduced": "Li2V2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -421.17979112,
"energy_per_atom": -6.381511986666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.76979112,
"band_gap": 2.1731,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999749,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.383000Z",
"spacegroup": 15
},
{
"id": "mp-778672",
"created_at": "2022-09-04T14:44:21.447856Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n-7.746212 0.000000 0.000000\n-0.017983 -7.901126 0.000000\n3.798148 0.059360 8.994261\nLi V P H O\n2 4 8 4 32\ndirect\n0.348525 0.367346 0.223710 Li\n0.649765 0.635543 0.776521 Li\n0.985438 0.503221 0.247247 V\n0.506567 0.989398 0.256922 V\n0.006592 0.496833 0.749672 V\n0.496273 0.008979 0.748406 V\n0.772943 0.855146 0.070217 P\n0.263177 0.653570 0.067626 P\n0.732285 0.344517 0.432687 P\n0.774341 0.854493 0.577465 P\n0.231792 0.152727 0.428477 P\n0.260079 0.654711 0.567390 P\n0.730717 0.352555 0.928349 P\n0.233569 0.150658 0.930986 P\n0.490028 0.509760 0.010029 H\n0.486218 0.506360 0.508433 H\n0.010181 0.007699 0.489225 H\n0.012660 0.007108 0.990699 H\n0.950626 0.947939 0.096528 O\n0.866998 0.342390 0.098283 O\n0.826370 0.671971 0.144753 O\n0.652275 0.938669 0.148986 O\n0.441342 0.546100 0.096614 O\n0.361841 0.167498 0.100489 O\n0.324920 0.829492 0.143196 O\n0.157913 0.555209 0.149790 O\n0.848383 0.438947 0.352617 O\n0.678258 0.167797 0.354922 O\n0.635529 0.839037 0.405302 O\n0.553311 0.441006 0.405208 O\n0.349444 0.057245 0.351881 O\n0.182454 0.327448 0.348253 O\n0.947111 0.946689 0.589804 O\n0.864899 0.326888 0.595904 O\n0.132884 0.661662 0.399276 O\n0.050973 0.056947 0.402464 O\n0.808916 0.674924 0.644470 O\n0.652343 0.947879 0.649379 O\n0.443809 0.556197 0.592786 O\n0.360759 0.175401 0.593740 O\n0.314987 0.828898 0.636751 O\n0.150717 0.556196 0.644545 O\n0.843836 0.448371 0.850041 O\n0.684426 0.173338 0.867704 O\n0.642056 0.827262 0.904861 O\n0.562760 0.462795 0.908512 O\n0.347774 0.057141 0.853746 O\n0.184370 0.328220 0.865416 O\n0.137663 0.672914 0.903024 O\n0.054441 0.050657 0.905112 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.960558962030521,
"density_atomic": 0.09082933866717278,
"volume": 550.4829247212258,
"volume_molar": 6.630171317295411,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -375.38986653,
"energy_per_atom": -7.5077973306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.60586653,
"band_gap": 0.8681000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.096000Z",
"spacegroup": 1
},
{
"id": "mp-774404",
"created_at": "2022-09-04T14:44:21.402574Z",
"structure_string": "Li2 V2 P6 H2 O20\n1.0\n4.122595 6.039691 0.000000\n-4.122595 6.039691 0.000000\n0.000000 3.563658 8.907340\nLi V P H O\n2 2 6 2 20\ndirect\n0.424103 0.575897 0.750000 Li\n0.575897 0.424103 0.250000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.862610 0.717780 0.796368 P\n0.717780 0.862610 0.296368 P\n0.868070 0.131930 0.750000 P\n0.131930 0.868070 0.250000 P\n0.282220 0.137390 0.703632 P\n0.137390 0.282220 0.203632 P\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.902434 0.930064 0.700198 O\n0.930064 0.902434 0.200198 O\n0.658765 0.761042 0.906906 O\n0.854897 0.619758 0.680983 O\n0.395107 0.959073 0.624583 O\n0.761042 0.658765 0.406906 O\n0.619758 0.854897 0.180983 O\n0.841373 0.295177 0.610677 O\n0.959073 0.395107 0.124583 O\n0.704823 0.158627 0.889323 O\n0.295177 0.841373 0.110677 O\n0.040927 0.604893 0.875417 O\n0.158627 0.704823 0.389323 O\n0.380242 0.145103 0.819017 O\n0.238958 0.341235 0.593094 O\n0.604893 0.040927 0.375417 O\n0.145103 0.380242 0.319017 O\n0.341235 0.238958 0.093094 O\n0.069936 0.097566 0.799802 O\n0.097566 0.069936 0.299802 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.3345316252931725,
"density_atomic": 0.07214173128325685,
"volume": 443.5712787977793,
"volume_molar": 8.34765211879197,
"formula_full": "Li2 V2 P6 H2 O20",
"formula_reduced": "LiVP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -240.14668867,
"energy_per_atom": -7.5045840209375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -223.00668867,
"band_gap": 1.7877,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9987834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.857000Z",
"spacegroup": 15
},
{
"id": "mp-780471",
"created_at": "2022-09-04T14:43:05.178513Z",
"structure_string": "Li2 V4 P8 H4 O32\n1.0\n7.344550 0.000000 0.000000\n-1.185725 9.159113 0.000000\n-1.226579 -4.320721 8.127023\nLi V P H O\n2 4 8 4 32\ndirect\n0.649132 0.731368 0.363028 Li\n0.350965 0.263077 0.633475 Li\n0.996193 0.499082 0.999646 V\n0.502351 0.499857 0.500670 V\n0.503650 0.000214 0.999645 V\n0.997884 0.000521 0.499847 V\n0.770929 0.885969 0.740793 P\n0.231528 0.611522 0.764233 P\n0.258700 0.734293 0.385820 P\n0.265481 0.238174 0.893583 P\n0.733884 0.261793 0.614066 P\n0.729496 0.758011 0.106857 P\n0.774657 0.388327 0.241203 P\n0.235490 0.112989 0.261272 P\n0.486760 0.979498 0.487193 H\n0.492140 0.484270 0.991498 H\n0.011272 0.511951 0.519964 H\n0.008712 0.010120 0.016222 H\n0.349472 0.790888 0.851724 O\n0.173686 0.567329 0.897392 O\n0.947986 0.910123 0.856149 O\n0.859973 0.662347 0.995934 O\n0.135229 0.837221 0.497021 O\n0.053877 0.598904 0.649661 O\n0.807897 0.920142 0.596336 O\n0.650058 0.704925 0.652207 O\n0.443598 0.849786 0.402323 O\n0.445738 0.351976 0.902984 O\n0.366796 0.002643 0.165483 O\n0.356490 0.492384 0.670358 O\n0.315138 0.605258 0.432124 O\n0.321672 0.104896 0.937569 O\n0.161572 0.157752 0.711749 O\n0.147563 0.653424 0.205962 O\n0.851628 0.346558 0.794589 O\n0.838077 0.841722 0.288341 O\n0.678194 0.893533 0.062278 O\n0.687261 0.394635 0.568317 O\n0.642548 0.504515 0.329062 O\n0.633451 0.994898 0.834211 O\n0.555052 0.146399 0.595597 O\n0.553523 0.643724 0.095461 O\n0.351953 0.294243 0.348592 O\n0.191972 0.078144 0.403252 O\n0.948607 0.404542 0.355370 O\n0.865412 0.163337 0.505948 O\n0.139563 0.336580 0.005186 O\n0.052969 0.092838 0.149298 O\n0.826830 0.432711 0.104106 O\n0.652525 0.208062 0.147629 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.981037706600333,
"density_atomic": 0.09145762232909799,
"volume": 546.7012888229448,
"volume_molar": 6.584624229930377,
"formula_full": "Li2 V4 P8 H4 O32",
"formula_reduced": "LiV2P4(HO8)2",
"formula_anonymous": "AB2C2D4E16",
"energy": -375.35445173,
"energy_per_atom": -7.5070890346,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -346.57045173,
"band_gap": 1.17,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0008765,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.365000Z",
"spacegroup": 1
},
{
"id": "mp-850740",
"created_at": "2022-09-04T14:43:04.502891Z",
"structure_string": "Li4 V6 P8 H8 O38\n1.0\n9.257085 0.000000 0.000000\n0.000000 8.823354 0.000000\n0.000000 4.512424 9.583981\nLi V P H O\n4 6 8 8 38\ndirect\n0.469966 0.240620 0.004628 Li\n0.530034 0.740620 0.004628 Li\n0.219712 0.249410 0.540617 Li\n0.780288 0.749410 0.540617 Li\n0.246745 0.117515 0.210957 V\n0.753255 0.617515 0.210957 V\n0.744351 0.228041 0.504961 V\n0.255649 0.728041 0.504961 V\n0.243724 0.362433 0.821103 V\n0.756276 0.862433 0.821103 V\n0.954644 0.303836 0.237160 P\n0.499149 0.350895 0.261727 P\n0.045356 0.803836 0.237160 P\n0.500851 0.850895 0.261727 P\n0.502743 0.149490 0.736401 P\n0.955350 0.199603 0.754951 P\n0.497257 0.649490 0.736401 P\n0.044650 0.699603 0.754951 P\n0.928519 0.135431 0.140295 H\n0.596594 0.020845 0.349172 H\n0.071481 0.635431 0.140295 H\n0.403406 0.520845 0.349172 H\n0.597654 0.480426 0.647061 H\n0.931420 0.370010 0.852550 H\n0.402346 0.980426 0.647061 H\n0.068580 0.870010 0.852550 H\n0.233776 0.246560 0.997300 O\n0.875947 0.234279 0.139714 O\n0.766224 0.746560 0.997300 O\n0.411451 0.277851 0.178120 O\n0.587007 0.498090 0.155804 O\n0.119268 0.280490 0.233601 O\n0.921594 0.493037 0.178697 O\n0.124053 0.734279 0.139714 O\n0.588549 0.777851 0.178120 O\n0.593934 0.210738 0.368338 O\n0.902192 0.210538 0.387938 O\n0.385614 0.410092 0.346432 O\n0.412993 0.998090 0.155804 O\n0.880732 0.780490 0.233601 O\n0.078406 0.993037 0.178697 O\n0.731959 0.479119 0.381839 O\n0.406066 0.710738 0.368338 O\n0.097808 0.710538 0.387938 O\n0.730427 0.017129 0.615026 O\n0.614386 0.910092 0.346432 O\n0.382558 0.085273 0.658852 O\n0.268041 0.979119 0.381839 O\n0.898474 0.286669 0.605647 O\n0.593889 0.285995 0.623108 O\n0.269573 0.517129 0.615026 O\n0.925041 0.009471 0.819309 O\n0.121068 0.229749 0.748419 O\n0.591155 0.004273 0.842851 O\n0.617442 0.585273 0.658852 O\n0.101526 0.786669 0.605647 O\n0.406111 0.785995 0.623108 O\n0.417453 0.227009 0.817253 O\n0.880450 0.269951 0.853215 O\n0.074959 0.509471 0.819309 O\n0.878932 0.729749 0.748419 O\n0.408845 0.504273 0.842851 O\n0.582547 0.727009 0.817253 O\n0.119550 0.769951 0.853215 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.539672992369921,
"density_atomic": 0.08175721226538173,
"volume": 782.8055559460333,
"volume_molar": 7.365883196276669,
"formula_full": "Li4 V6 P8 H8 O38",
"formula_reduced": "Li2V3P4H4O19",
"formula_anonymous": "A2B3C4D4E19",
"energy": -471.62986335,
"energy_per_atom": -7.36921661484375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.32386335,
"band_gap": 1.5511,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0308498,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:01.615000Z",
"spacegroup": 7
},
{
"id": "mp-758721",
"created_at": "2022-09-04T14:44:05.597152Z",
"structure_string": "Li4 V8 P8 H20 O44\n1.0\n9.652784 0.000000 0.000000\n0.000000 9.786683 0.000000\n0.000000 7.545957 9.721617\nLi V P H O\n4 8 8 20 44\ndirect\n0.699342 0.532501 0.967584 Li\n0.800658 0.532501 0.467584 Li\n0.199342 0.467499 0.532416 Li\n0.300658 0.467499 0.032416 Li\n0.731031 0.287268 0.907152 V\n0.944515 0.969505 0.896874 V\n0.231031 0.712732 0.592848 V\n0.444515 0.030495 0.603126 V\n0.555485 0.969505 0.396874 V\n0.768969 0.287268 0.407152 V\n0.055485 0.030495 0.103126 V\n0.268969 0.712732 0.092848 V\n0.029939 0.349755 0.789896 P\n0.171260 0.828943 0.790368 P\n0.529939 0.650245 0.710104 P\n0.671260 0.171057 0.709632 P\n0.328740 0.828943 0.290368 P\n0.470061 0.349755 0.289896 P\n0.828740 0.171057 0.209632 P\n0.970061 0.650245 0.210104 P\n0.467717 0.169148 0.951610 H\n0.356697 0.338493 0.785202 H\n0.203845 0.040428 0.924077 H\n0.476182 0.925321 0.891257 H\n0.856697 0.661507 0.714798 H\n0.911049 0.805241 0.726538 H\n0.411049 0.194759 0.773462 H\n0.976182 0.074679 0.608743 H\n0.703845 0.959572 0.575923 H\n0.967717 0.830852 0.548390 H\n0.032283 0.169148 0.451610 H\n0.296155 0.040428 0.424077 H\n0.023818 0.925321 0.391257 H\n0.588951 0.805241 0.226538 H\n0.088951 0.194759 0.273462 H\n0.143303 0.338493 0.285202 H\n0.523818 0.074679 0.108743 H\n0.796155 0.959572 0.075923 H\n0.643303 0.661507 0.214798 H\n0.532283 0.830852 0.048390 H\n0.103524 0.262882 0.930420 O\n0.455995 0.836679 0.989644 O\n0.354986 0.213020 0.830794 O\n0.226433 0.697018 0.940872 O\n0.143429 0.942395 0.992980 O\n0.656984 0.275863 0.764631 O\n0.623367 0.514089 0.831531 O\n0.891643 0.434182 0.789277 O\n0.391643 0.565818 0.710723 O\n0.123367 0.485911 0.668469 O\n0.020756 0.888059 0.793869 O\n0.156984 0.724137 0.735369 O\n0.761273 0.009651 0.797147 O\n0.496026 0.782558 0.736866 O\n0.854986 0.786980 0.669206 O\n0.996026 0.217442 0.763134 O\n0.261273 0.990349 0.702853 O\n0.520757 0.111941 0.706131 O\n0.603524 0.737118 0.569580 O\n0.044005 0.836679 0.489644 O\n0.273567 0.697018 0.440872 O\n0.356571 0.942395 0.492980 O\n0.643429 0.057605 0.507020 O\n0.726433 0.302982 0.559128 O\n0.955995 0.163321 0.510356 O\n0.396476 0.262882 0.430420 O\n0.479244 0.888059 0.293869 O\n0.738727 0.009651 0.297147 O\n0.003974 0.782558 0.236866 O\n0.145014 0.213020 0.330794 O\n0.503974 0.217442 0.263134 O\n0.238727 0.990349 0.202853 O\n0.843016 0.275863 0.264631 O\n0.979244 0.111941 0.206131 O\n0.876633 0.514089 0.331531 O\n0.608357 0.434182 0.289277 O\n0.108357 0.565818 0.210723 O\n0.376633 0.485911 0.168469 O\n0.343016 0.724137 0.235369 O\n0.856571 0.057605 0.007020 O\n0.773567 0.302982 0.059128 O\n0.645014 0.786980 0.169206 O\n0.544005 0.163321 0.010356 O\n0.896476 0.737118 0.069580 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.544391965016202,
"density_atomic": 0.09146452205584168,
"volume": 918.3888803214389,
"volume_molar": 6.58412751156488,
"formula_full": "Li4 V8 P8 H20 O44",
"formula_reduced": "LiV2P2H5O11",
"formula_anonymous": "AB2C2D5E11",
"energy": -591.21463254,
"energy_per_atom": -7.038269435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -547.38663254,
"band_gap": 2.0013,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000442,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:27.707000Z",
"spacegroup": 14
},
{
"id": "mp-775948",
"created_at": "2022-09-04T14:43:13.287228Z",
"structure_string": "Li2 V2 P4 H2 O16\n1.0\n4.860699 0.000000 0.000000\n2.005270 7.199517 0.000000\n0.009197 0.016846 7.992320\nLi V P H O\n2 2 4 2 16\ndirect\n0.396838 0.148896 0.869492 Li\n0.907676 0.647152 0.632557 Li\n0.491644 0.001685 0.490913 V\n0.989192 0.507496 0.010210 V\n0.135120 0.732594 0.349241 P\n0.368539 0.768648 0.847690 P\n0.627784 0.238343 0.155501 P\n0.870219 0.263885 0.654486 P\n0.513559 0.494990 0.504238 H\n0.964771 0.010436 0.010042 H\n0.132910 0.142997 0.555392 O\n0.045100 0.682922 0.174842 O\n0.157464 0.646260 0.829529 O\n0.260745 0.560343 0.455789 O\n0.359587 0.344703 0.052165 O\n0.541355 0.184151 0.328252 O\n0.239346 0.948825 0.940181 O\n0.331023 0.863827 0.328859 O\n0.653177 0.146949 0.673459 O\n0.747989 0.060725 0.048187 O\n0.489119 0.809374 0.676652 O\n0.634281 0.645706 0.946449 O\n0.742024 0.446669 0.559734 O\n0.832260 0.362157 0.171941 O\n0.986988 0.312590 0.822892 O\n0.861477 0.843814 0.449155 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9546932583102463,
"density_atomic": 0.09296048786893756,
"volume": 279.6887214776313,
"volume_molar": 6.4781724989335805,
"formula_full": "Li2 V2 P4 H2 O16",
"formula_reduced": "LiVP2HO8",
"formula_anonymous": "ABCD2E8",
"energy": -194.13447501,
"energy_per_atom": -7.466710577307692,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -179.74247501,
"band_gap": 1.079,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.424000Z",
"spacegroup": 1
},
{
"id": "mp-849441",
"created_at": "2022-09-04T14:43:17.063852Z",
"structure_string": "Li2 V2 P6 H2 O20\n1.0\n6.511993 0.000000 0.000000\n-2.766835 7.408624 0.000000\n-1.089003 -1.389256 8.368965\nLi V P H O\n2 2 6 2 20\ndirect\n0.706699 0.968635 0.699695 Li\n0.293301 0.031365 0.300305 Li\n0.129511 0.337558 0.664285 V\n0.870489 0.662442 0.335715 V\n0.734002 0.902671 0.078471 P\n0.371564 0.669836 0.228564 P\n0.808427 0.214061 0.329659 P\n0.191573 0.785939 0.670341 P\n0.628436 0.330164 0.771436 P\n0.265998 0.097329 0.921529 P\n0.119186 0.399139 0.128920 H\n0.880814 0.600861 0.871080 H\n0.730150 0.884501 0.904193 O\n0.552073 0.645446 0.344236 O\n0.483662 0.812003 0.113107 O\n0.244441 0.492416 0.097483 O\n0.119089 0.176258 0.822722 O\n0.026925 0.225272 0.439540 O\n0.819122 0.115719 0.153435 O\n0.400882 0.895908 0.619866 O\n0.208782 0.736702 0.301500 O\n0.838450 0.407958 0.296489 O\n0.161550 0.592042 0.703511 O\n0.791218 0.263298 0.698500 O\n0.599118 0.104092 0.380134 O\n0.180878 0.884281 0.846565 O\n0.973075 0.774728 0.560460 O\n0.880911 0.823742 0.177278 O\n0.755559 0.507584 0.902517 O\n0.516338 0.187997 0.886893 O\n0.447927 0.354554 0.655764 O\n0.269850 0.115499 0.095807 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.5647199417498605,
"density_atomic": 0.07925501408930076,
"volume": 403.7599433638852,
"volume_molar": 7.598435038084201,
"formula_full": "Li2 V2 P6 H2 O20",
"formula_reduced": "LiVP3HO10",
"formula_anonymous": "ABCD3E10",
"energy": -239.72494401,
"energy_per_atom": -7.4914045003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.58494401,
"band_gap": 2.3312,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0007057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.430000Z",
"spacegroup": 2
},
{
"id": "mp-781078",
"created_at": "2022-09-04T14:43:24.792187Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n8.081388 0.000000 0.000000\n0.000000 7.554838 0.000000\n0.000000 2.477566 9.429205\nLi V P H O\n6 4 8 4 32\ndirect\n0.370517 0.903742 0.822467 Li\n0.136438 0.402539 0.574959 Li\n0.636438 0.597461 0.425041 Li\n0.870517 0.096258 0.177533 Li\n0.131378 0.402507 0.074934 Li\n0.631378 0.597493 0.925066 Li\n0.504628 0.251001 0.625654 V\n0.004628 0.748999 0.374346 V\n0.496969 0.241957 0.127348 V\n0.996969 0.758043 0.872652 V\n0.346903 0.516983 0.811990 P\n0.850363 0.484355 0.692591 P\n0.151941 0.009980 0.562564 P\n0.651941 0.990020 0.437436 P\n0.350363 0.515645 0.307409 P\n0.846903 0.483017 0.188010 P\n0.155773 0.017951 0.058123 P\n0.655773 0.982049 0.941877 P\n0.509708 0.768363 0.602953 H\n0.009708 0.231637 0.397047 H\n0.494119 0.741212 0.133222 H\n0.994119 0.258788 0.866778 H\n0.552310 0.089504 0.814827 O\n0.177587 0.562358 0.869491 O\n0.827238 0.606944 0.798917 O\n0.445261 0.693340 0.751686 O\n0.049018 0.896509 0.692648 O\n0.315710 0.059966 0.621191 O\n0.946608 0.306320 0.759695 O\n0.326582 0.398492 0.704588 O\n0.667986 0.103787 0.544978 O\n0.058507 0.195485 0.499247 O\n0.682084 0.442874 0.635527 O\n0.959032 0.586993 0.566660 O\n0.558507 0.804515 0.500753 O\n0.167986 0.896213 0.455022 O\n0.815710 0.940034 0.378809 O\n0.549018 0.103491 0.307352 O\n0.459032 0.413007 0.433340 O\n0.182084 0.557126 0.364473 O\n0.826582 0.601508 0.295412 O\n0.446608 0.693680 0.240305 O\n0.052310 0.910496 0.185173 O\n0.330675 0.067102 0.101302 O\n0.945261 0.306660 0.248314 O\n0.327238 0.393056 0.201083 O\n0.674094 0.102635 0.049988 O\n0.059654 0.196789 0.998251 O\n0.677587 0.437642 0.130509 O\n0.951883 0.597934 0.058613 O\n0.559654 0.803211 0.001749 O\n0.174094 0.897365 0.950012 O\n0.830675 0.932898 0.898698 O\n0.451883 0.402066 0.941387 O\n",
"nsites": 54,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9110284769286143,
"density_atomic": 0.0938010214079273,
"volume": 575.6866949791696,
"volume_molar": 6.420122797821749,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
"formula_anonymous": "A2B2C3D4E16",
"energy": -399.87415558,
"energy_per_atom": -7.4050769551851845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.09015558,
"band_gap": 0.9395000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0001438,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.687000Z",
"spacegroup": 4
},
{
"id": "mp-777547",
"created_at": "2022-09-04T14:46:42.689127Z",
"structure_string": "Li4 V2 P2 H2 O10\n1.0\n5.395417 0.000000 0.000000\n-0.402390 5.583522 0.000000\n-2.496006 -2.624689 6.826045\nLi V P H O\n4 2 2 2 10\ndirect\n0.465874 0.130393 0.832386 Li\n0.793655 0.425823 0.800883 Li\n0.206345 0.574177 0.199117 Li\n0.534126 0.869607 0.167614 Li\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.668931 0.374797 0.228838 P\n0.331069 0.625203 0.771162 P\n0.339491 0.076876 0.358708 H\n0.660509 0.923124 0.641292 H\n0.816275 0.061411 0.724150 O\n0.730254 0.221618 0.367517 O\n0.332896 0.338057 0.668771 O\n0.379391 0.253146 0.072764 O\n0.861548 0.351159 0.113509 O\n0.138452 0.648841 0.886491 O\n0.620609 0.746854 0.927236 O\n0.667104 0.661943 0.331229 O\n0.269746 0.778382 0.632483 O\n0.183725 0.938589 0.275850 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.8553829908268993,
"density_atomic": 0.0972585075632247,
"volume": 205.6375375387971,
"volume_molar": 6.1918909829921,
"formula_full": "Li4 V2 P2 H2 O10",
"formula_reduced": "Li2VPHO5",
"formula_anonymous": "ABCD2E5",
"energy": -140.37149802000002,
"energy_per_atom": -7.018574901000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.10149802,
"band_gap": 1.4109999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.9995587,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.132000Z",
"spacegroup": 2
},
{
"id": "mp-1275571",
"created_at": "2022-09-04T14:45:07.186610Z",
"structure_string": "Li8 V4 P4 H4 O20\n1.0\n-0.595968 -2.028319 4.954019\n2.703322 5.222294 4.947159\n-7.848886 7.478698 -0.121066\nLi V P H O\n8 4 4 4 20\ndirect\n0.018099 0.499174 0.345718 Li\n0.518283 0.998308 0.846049 Li\n0.981904 0.500589 0.654386 Li\n0.481832 0.001600 0.154039 Li\n0.224013 0.536480 0.147942 Li\n0.724069 0.036734 0.648196 Li\n0.775998 0.463376 0.852121 Li\n0.275817 0.963337 0.351836 Li\n0.499773 0.500139 0.499909 V\n0.749756 0.250045 0.250265 V\n0.249948 0.750203 0.749613 V\n0.000284 0.999774 0.000043 V\n0.366338 0.306532 0.934759 P\n0.866006 0.806709 0.434545 P\n0.633643 0.693433 0.065308 P\n0.133931 0.193424 0.565381 P\n0.109879 0.223307 0.137904 H\n0.611639 0.723014 0.638190 H\n0.890204 0.776549 0.862109 H\n0.388432 0.276918 0.361875 H\n0.422355 0.394231 0.329381 O\n0.923930 0.893868 0.829603 O\n0.577643 0.605781 0.670610 O\n0.076101 0.106109 0.170405 O\n0.404691 0.319139 0.078893 O\n0.904476 0.820250 0.578412 O\n0.595304 0.680846 0.921106 O\n0.095369 0.180289 0.421400 O\n0.841245 0.503692 0.163026 O\n0.342173 0.003946 0.663157 O\n0.158803 0.496278 0.836996 O\n0.657904 0.996113 0.336719 O\n0.247820 0.147773 0.922461 O\n0.747875 0.647686 0.422562 O\n0.752215 0.852179 0.077558 O\n0.252112 0.352279 0.577484 O\n0.639811 0.254332 0.899776 O\n0.139575 0.754408 0.399688 O\n0.360353 0.745552 0.100265 O\n0.860397 0.245612 0.600311 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.9086733549637342,
"density_atomic": 0.0990736550583593,
"volume": 403.74002530176176,
"volume_molar": 6.078448157032927,
"formula_full": "Li8 V4 P4 H4 O20",
"formula_reduced": "Li2VPHO5",
"formula_anonymous": "ABCD2E5",
"energy": -281.34301828,
"energy_per_atom": -7.033575457,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.80301828,
"band_gap": 2.6224,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0034454,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.527000Z",
"spacegroup": 2
},
{
"id": "mp-997534",
"created_at": "2022-09-04T14:48:25.896797Z",
"structure_string": "Li6 V6 P12 H12 O48\n1.0\n4.027778 6.981053 0.000000\n-4.027778 6.981053 0.000000\n0.000000 4.612680 17.954726\nLi V P H O\n6 6 12 12 48\ndirect\n0.744558 0.255442 0.750000 Li\n0.804493 0.302016 0.584182 Li\n0.302016 0.804493 0.084182 Li\n0.697984 0.195507 0.915818 Li\n0.195507 0.697984 0.415818 Li\n0.255442 0.744558 0.250000 Li\n0.000000 0.500000 0.000000 V\n0.913116 0.410609 0.260334 V\n0.589391 0.086884 0.239666 V\n0.500000 0.000000 0.500000 V\n0.410609 0.913116 0.760334 V\n0.086884 0.589391 0.739666 V\n0.078980 0.241099 0.860474 P\n0.184917 0.252747 0.638141 P\n0.252747 0.184917 0.138141 P\n0.241099 0.078980 0.360474 P\n0.684691 0.418041 0.138479 P\n0.581959 0.315309 0.361521 P\n0.418041 0.684691 0.638479 P\n0.315309 0.581959 0.861521 P\n0.758901 0.921020 0.639526 P\n0.747253 0.815083 0.861859 P\n0.815083 0.747253 0.361859 P\n0.921020 0.758901 0.139526 P\n0.432289 0.400911 0.640012 H\n0.905484 0.520602 0.638445 H\n0.400911 0.432289 0.140012 H\n0.067687 0.973981 0.859059 H\n0.026019 0.932313 0.640941 H\n0.479398 0.094516 0.861555 H\n0.520602 0.905484 0.138445 H\n0.932313 0.026019 0.140941 H\n0.973981 0.067687 0.359059 H\n0.599089 0.567711 0.859988 H\n0.094516 0.479398 0.361555 H\n0.567711 0.599089 0.359988 H\n0.303563 0.472099 0.803642 O\n0.546963 0.464847 0.869495 O\n0.535153 0.453037 0.630505 O\n0.975803 0.414294 0.802508 O\n0.953789 0.381516 0.629572 O\n0.618484 0.046211 0.870428 O\n0.055454 0.291848 0.936928 O\n0.113555 0.290771 0.333664 O\n0.241008 0.382975 0.666274 O\n0.967777 0.113231 0.867725 O\n0.886769 0.032223 0.632275 O\n0.205566 0.285481 0.061304 O\n0.285481 0.205566 0.561304 O\n0.197721 0.079175 0.695494 O\n0.920825 0.802279 0.804506 O\n0.382975 0.241008 0.166274 O\n0.290771 0.113555 0.833664 O\n0.472099 0.303563 0.303642 O\n0.291848 0.055454 0.436928 O\n0.789310 0.438933 0.061884 O\n0.561067 0.210690 0.438116 O\n0.414294 0.975803 0.302508 O\n0.259465 0.790333 0.832923 O\n0.209667 0.740535 0.667077 O\n0.790333 0.259465 0.332923 O\n0.740535 0.209667 0.167077 O\n0.585706 0.024197 0.697492 O\n0.438933 0.789310 0.561884 O\n0.210690 0.561067 0.938116 O\n0.708152 0.944546 0.563072 O\n0.527901 0.696437 0.696358 O\n0.709229 0.886445 0.166336 O\n0.617025 0.758992 0.833726 O\n0.802279 0.920825 0.304506 O\n0.079175 0.197721 0.195494 O\n0.714519 0.794434 0.438696 O\n0.794434 0.714519 0.938696 O\n0.113231 0.967777 0.367725 O\n0.032223 0.886769 0.132275 O\n0.758992 0.617025 0.333726 O\n0.886445 0.709229 0.666336 O\n0.944546 0.708152 0.063072 O\n0.046211 0.618484 0.370428 O\n0.381516 0.953789 0.129572 O\n0.024197 0.585706 0.197492 O\n0.453037 0.535153 0.130505 O\n0.464847 0.546963 0.369495 O\n0.696437 0.527901 0.196358 O\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Li",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Li-O-P-V",
"density": 2.4652955963999514,
"density_atomic": 0.08319247557568805,
"volume": 1009.7067002601367,
"volume_molar": 7.238804613430563,
"formula_full": "Li6 V6 P12 H12 O48",
"formula_reduced": "LiVP2(HO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -607.47844537,
"energy_per_atom": -7.231886254404762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.30244537,
"band_gap": 2.1903,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0031406,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.913000Z",
"spacegroup": 15
}
]
}