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=109",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-elements&page=107",
"results": [
{
"id": "mp-753680",
"created_at": "2022-09-04T14:39:58.030459Z",
"structure_string": "Li3 V1 Cr1 P2 O8 F2\n1.0\n5.292757 0.054089 0.020347\n-0.704620 5.336740 -0.024783\n2.433157 2.506219 6.698351\nLi V Cr P O F\n3 1 1 2 8 2\ndirect\n0.257572 0.588954 0.865310 Li\n0.506637 0.963949 0.509628 Li\n0.725934 0.399040 0.148666 Li\n0.000098 0.000361 0.999227 V\n0.006030 0.003515 0.500521 Cr\n0.334297 0.643505 0.239387 P\n0.667311 0.359899 0.758178 P\n0.130341 0.671726 0.126816 O\n0.277857 0.790753 0.389849 O\n0.324977 0.346000 0.336284 O\n0.636451 0.754285 0.078542 O\n0.364164 0.248577 0.917568 O\n0.676941 0.658531 0.659457 O\n0.726984 0.210960 0.609103 O\n0.867941 0.332136 0.873820 O\n0.167324 0.906527 0.751783 F\n0.836480 0.087701 0.249141 F\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.0821377614968846,
"density_atomic": 0.08971794984970456,
"volume": 189.48270695527916,
"volume_molar": 6.712303134532483,
"formula_full": "Li3 V1 Cr1 P2 O8 F2",
"formula_reduced": "Li3VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
"energy": -125.27864419,
"energy_per_atom": -7.36933201117647,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.15964419,
"band_gap": 0.5934999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5634006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.492000Z",
"spacegroup": 1
},
{
"id": "mp-759783",
"created_at": "2022-09-04T14:45:27.727457Z",
"structure_string": "Li6 V3 Cr3 P6 O24 F6\n1.0\n5.370812 0.000000 0.000000\n-2.507451 6.971855 0.000000\n-0.686410 -1.388660 14.468167\nLi V Cr P O F\n6 3 3 6 24 6\ndirect\n0.600508 0.215525 0.026805 Li\n0.731796 0.117735 0.306746 Li\n0.934091 0.549346 0.361011 Li\n0.066599 0.450324 0.639194 Li\n0.266793 0.882978 0.693833 Li\n0.400149 0.783865 0.972466 Li\n0.000058 0.999470 0.999330 V\n0.665980 0.666541 0.166909 V\n0.666328 0.666767 0.666445 V\n0.333663 0.333769 0.334007 Cr\n0.000545 0.000206 0.499935 Cr\n0.333496 0.333298 0.833278 Cr\n0.025719 0.383558 0.147084 P\n0.308718 0.950574 0.187260 P\n0.639598 0.280628 0.519978 P\n0.359428 0.718671 0.479286 P\n0.692382 0.052927 0.812885 P\n0.974059 0.613476 0.853438 P\n0.932478 0.179402 0.094163 O\n0.296237 0.510066 0.118898 O\n0.801977 0.459979 0.116559 O\n0.304054 0.968181 0.080242 O\n0.402284 0.155031 0.238869 O\n0.032125 0.365516 0.253850 O\n0.037024 0.823515 0.214543 O\n0.531694 0.873004 0.217739 O\n0.633631 0.300092 0.413038 O\n0.263871 0.513139 0.427789 O\n0.132863 0.793073 0.449581 O\n0.368918 0.156312 0.548038 O\n0.630958 0.843818 0.451860 O\n0.866996 0.207542 0.549822 O\n0.733986 0.486238 0.572479 O\n0.364417 0.698537 0.586436 O\n0.465534 0.125987 0.782544 O\n0.963927 0.177124 0.785477 O\n0.969456 0.635210 0.746703 O\n0.599089 0.847072 0.760842 O\n0.696432 0.032566 0.919737 O\n0.200760 0.540293 0.883824 O\n0.702862 0.489266 0.881194 O\n0.068538 0.819095 0.905807 O\n0.708349 0.781074 0.044143 F\n0.045822 0.115926 0.378906 F\n0.620053 0.548431 0.290017 F\n0.373668 0.445528 0.713087 F\n0.959406 0.888115 0.620031 F\n0.292679 0.221207 0.953897 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.170182900221678,
"density_atomic": 0.08860116403949496,
"volume": 541.7536047111465,
"volume_molar": 6.796909301683175,
"formula_full": "Li6 V3 Cr3 P6 O24 F6",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -364.64629659,
"energy_per_atom": -7.596797845625001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.28929659,
"band_gap": 1.7907000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.655000Z",
"spacegroup": 1
},
{
"id": "mp-766092",
"created_at": "2022-09-04T14:45:29.657301Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n5.166984 0.000000 0.000000\n-2.380778 6.958157 0.000000\n-1.284901 -3.122746 9.871418\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.048843 0.128378 0.305183 Li\n0.951157 0.871622 0.694817 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.506097 0.067135 0.822700 P\n0.995727 0.560297 0.319058 P\n0.004273 0.439703 0.680942 P\n0.493903 0.932865 0.177300 P\n0.718166 0.957822 0.835801 O\n0.190557 0.441346 0.342177 O\n0.636038 0.291357 0.892498 O\n0.356817 0.006425 0.671460 O\n0.141062 0.787533 0.392355 O\n0.866298 0.510182 0.170584 O\n0.250601 0.971607 0.885511 O\n0.740981 0.478323 0.386778 O\n0.259019 0.521677 0.613222 O\n0.749399 0.028393 0.114489 O\n0.133702 0.489818 0.829416 O\n0.858938 0.212467 0.607645 O\n0.643183 0.993575 0.328540 O\n0.363962 0.708643 0.107502 O\n0.809443 0.558654 0.657823 O\n0.281834 0.042178 0.164199 O\n0.859383 0.713695 0.972950 F\n0.344332 0.202626 0.466768 F\n0.655668 0.797374 0.533232 F\n0.140617 0.286305 0.027050 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.161194113046805,
"density_atomic": 0.08452990327586359,
"volume": 354.90399062796644,
"volume_molar": 7.124272626157782,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.47509429,
"energy_per_atom": -7.715836476333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.23709429,
"band_gap": 0.906,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.791000Z",
"spacegroup": 2
},
{
"id": "mp-861714",
"created_at": "2022-09-04T14:42:05.213084Z",
"structure_string": "Li4 V2 Cr2 P4 O16 F4\n1.0\n5.221804 0.000000 0.000000\n-2.346298 6.972483 0.000000\n-1.406155 -3.173147 9.944207\nLi V Cr P O F\n4 2 2 4 16 4\ndirect\n0.537952 0.620157 0.807936 Li\n0.036824 0.117812 0.307287 Li\n0.963176 0.882188 0.692713 Li\n0.462048 0.379843 0.192064 Li\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.497125 0.057737 0.820467 P\n0.998705 0.559500 0.320704 P\n0.001295 0.440500 0.679296 P\n0.502875 0.942263 0.179533 P\n0.707180 0.946238 0.833160 O\n0.203697 0.444337 0.332754 O\n0.640030 0.284519 0.893147 O\n0.362854 0.012172 0.669971 O\n0.141496 0.784687 0.393209 O\n0.862284 0.514994 0.170523 O\n0.243865 0.960050 0.875931 O\n0.744109 0.461692 0.376171 O\n0.255891 0.538308 0.623829 O\n0.756135 0.039950 0.124069 O\n0.137716 0.485006 0.829477 O\n0.858504 0.215313 0.606791 O\n0.637146 0.987828 0.330029 O\n0.359970 0.715481 0.106853 O\n0.796303 0.555663 0.667246 O\n0.292820 0.053762 0.166840 O\n0.835314 0.705569 0.964113 F\n0.335539 0.196514 0.464320 F\n0.664461 0.803486 0.535680 F\n0.164686 0.294431 0.035887 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.162399138490895,
"density_atomic": 0.08838362127566729,
"volume": 362.0580322251387,
"volume_molar": 6.813638854213754,
"formula_full": "Li4 V2 Cr2 P4 O16 F4",
"formula_reduced": "Li2VCrP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -243.12853459,
"energy_per_atom": -7.5977667059375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -222.89053459,
"band_gap": 2.0338000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0000567,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.128000Z",
"spacegroup": 2
},
{
"id": "mp-867682",
"created_at": "2022-09-04T14:40:33.070384Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n4.424348 5.312308 0.051949\n-5.884107 5.293871 -0.013372\n-2.063204 -2.792536 6.462034\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.747328 0.821055 0.180224 Li\n0.247350 0.321033 0.180267 Li\n0.496816 0.499666 0.993835 V\n0.997062 0.999768 0.994103 V\n0.002555 0.498246 0.502510 Cr\n0.502753 0.998109 0.502589 Cr\n0.275556 0.841792 0.756008 P\n0.775647 0.341751 0.756092 P\n0.724299 0.162531 0.243698 P\n0.224284 0.662510 0.243689 P\n0.195494 0.932953 0.907291 O\n0.695448 0.432875 0.907260 O\n0.588104 0.235485 0.597412 O\n0.087919 0.735640 0.597232 O\n0.342114 0.982917 0.664509 O\n0.842062 0.482885 0.664520 O\n0.518133 0.276898 0.125325 O\n0.018154 0.776910 0.125306 O\n0.478763 0.732477 0.901964 O\n0.978960 0.232618 0.902082 O\n0.665479 0.013094 0.336111 O\n0.165346 0.513111 0.336055 O\n0.420933 0.763606 0.395382 O\n0.920898 0.263635 0.395370 O\n0.789036 0.063971 0.086352 O\n0.288887 0.563889 0.086331 O\n0.233957 0.090944 0.260050 F\n0.733852 0.591004 0.259906 F\n0.767320 0.911980 0.738449 F\n0.267027 0.412048 0.737965 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1625919341803783,
"density_atomic": 0.08456728082402815,
"volume": 354.74712805801937,
"volume_molar": 7.1211237979037945,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.61999529,
"energy_per_atom": -7.720666509666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.38199529,
"band_gap": 1.4268,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.152000Z",
"spacegroup": 1
},
{
"id": "mp-766001",
"created_at": "2022-09-04T14:45:54.157084Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.883578 0.000000 0.000000\n-0.163712 7.477667 0.000000\n-0.120751 -3.512390 6.866526\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.841680 0.411618 0.228592 Li\n0.158320 0.588382 0.771408 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.746210 0.251832 0.748122 Cr\n0.253790 0.748168 0.251878 Cr\n0.899451 0.783173 0.542399 P\n0.603329 0.718450 0.963303 P\n0.396671 0.281550 0.036697 P\n0.100549 0.216827 0.457601 P\n0.752551 0.887303 0.973622 O\n0.788483 0.965522 0.570237 O\n0.723898 0.538264 0.937088 O\n0.995138 0.319745 0.652162 O\n0.750434 0.607615 0.518734 O\n0.460456 0.663364 0.784992 O\n0.962139 0.182227 0.282625 O\n0.505232 0.188250 0.847423 O\n0.494768 0.811750 0.152577 O\n0.037861 0.817773 0.717375 O\n0.539544 0.336636 0.215008 O\n0.249566 0.392385 0.481266 O\n0.004862 0.680255 0.347838 O\n0.276102 0.461736 0.062912 O\n0.211517 0.034478 0.429763 O\n0.247449 0.112697 0.026378 O\n0.896512 0.224038 0.960157 F\n0.399365 0.717446 0.457387 F\n0.600635 0.282554 0.542613 F\n0.103488 0.775962 0.039843 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1742755171565977,
"density_atomic": 0.0848796982535113,
"volume": 353.4414072773752,
"volume_molar": 7.094913016789472,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.50964409,
"energy_per_atom": -7.716988136333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.27164409,
"band_gap": 1.1311,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.690000Z",
"spacegroup": 2
},
{
"id": "mp-766011",
"created_at": "2022-09-04T14:40:03.897931Z",
"structure_string": "Li6 V2 Cr2 P4 H4 O20\n1.0\n-0.605841 -1.977738 4.744938\n5.583171 -0.096375 0.080541\n0.384008 12.396596 4.763052\nLi V Cr P H O\n6 2 2 4 4 20\ndirect\n0.363903 0.991564 0.418668 Li\n0.863712 0.491307 0.918774 Li\n0.090638 0.457567 0.157112 Li\n0.590632 0.957772 0.657115 Li\n0.422094 0.759615 0.074026 Li\n0.922183 0.259870 0.573896 Li\n0.251048 0.253452 0.750867 V\n0.751488 0.753418 0.250656 V\n0.504731 0.507203 0.494762 Cr\n0.004875 0.006985 0.994788 Cr\n0.549732 0.244147 0.108600 P\n0.049827 0.744304 0.608489 P\n0.958442 0.257848 0.375973 P\n0.458436 0.757695 0.876039 P\n0.165077 0.914148 0.171568 H\n0.665122 0.414347 0.671601 H\n0.305917 0.619971 0.334120 H\n0.805735 0.119708 0.834149 H\n0.469432 0.690963 0.366289 O\n0.969376 0.190614 0.866332 O\n0.529470 0.024416 0.180892 O\n0.029506 0.524627 0.680694 O\n0.005910 0.017675 0.329740 O\n0.505972 0.517328 0.829911 O\n0.340506 0.200099 0.023402 O\n0.840547 0.700193 0.523346 O\n0.827887 0.278387 0.062819 O\n0.327983 0.778548 0.562766 O\n0.692791 0.242470 0.430643 O\n0.192553 0.742365 0.930549 O\n0.172050 0.299326 0.463578 O\n0.671747 0.799128 0.963800 O\n0.497387 0.482710 0.159704 O\n0.997461 0.982957 0.659563 O\n0.985388 0.466555 0.298038 O\n0.485381 0.966431 0.798168 O\n0.042560 0.812053 0.128325 O\n0.542543 0.312251 0.628369 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.023037621277486,
"density_atomic": 0.09947658724153903,
"volume": 381.9994337736198,
"volume_molar": 6.053827264276411,
"formula_full": "Li6 V2 Cr2 P4 H4 O20",
"formula_reduced": "Li3VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -274.79256469,
"energy_per_atom": -7.2313832813157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.65456469,
"band_gap": 1.1033000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.7e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.238000Z",
"spacegroup": 1
},
{
"id": "mp-753660",
"created_at": "2022-09-04T14:39:35.216307Z",
"structure_string": "Li2 V1 Cr1 P2 H2 O10\n1.0\n5.426762 -0.019400 -0.037131\n-2.093656 7.094174 -0.004046\n-0.683492 -1.955003 4.732628\nLi V Cr P H O\n2 1 1 2 2 10\ndirect\n0.397085 0.823450 0.747320 Li\n0.602915 0.176551 0.252682 Li\n0.999998 0.499998 0.999999 V\n0.999996 0.999992 0.999994 Cr\n0.358211 0.230484 0.674728 P\n0.641789 0.769516 0.325272 P\n0.060399 0.337408 0.360297 H\n0.939600 0.662593 0.639703 H\n0.050243 0.727540 0.837757 O\n0.205121 0.380184 0.724175 O\n0.344658 0.659124 0.304216 O\n0.249964 0.069015 0.366816 O\n0.337056 0.119283 0.885674 O\n0.662946 0.880719 0.114329 O\n0.750038 0.930988 0.633183 O\n0.655343 0.340879 0.695785 O\n0.794879 0.619818 0.275828 O\n0.949759 0.272460 0.162242 O\n",
"nsites": 18,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.115505807216975,
"density_atomic": 0.0991018341397685,
"volume": 181.63135078422118,
"volume_molar": 6.076719782508424,
"formula_full": "Li2 V1 Cr1 P2 H2 O10",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -134.06632756,
"energy_per_atom": -7.4481293088888885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.49732756,
"band_gap": 2.1349,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0110405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.368000Z",
"spacegroup": 2
},
{
"id": "mp-760186",
"created_at": "2022-09-04T14:40:43.258454Z",
"structure_string": "Li3 V3 Cr3 P6 H6 O30\n1.0\n-6.885951 0.000000 0.000000\n-0.080342 -7.440174 0.000000\n3.258781 1.626136 10.400803\nLi V Cr P H O\n3 3 3 6 6 30\ndirect\n0.249917 0.311668 0.159502 Li\n0.084199 0.352338 0.506380 Li\n0.750281 0.689094 0.839976 Li\n0.169837 0.332271 0.834592 V\n0.828274 0.665299 0.166868 V\n0.503160 0.999133 0.501225 V\n0.666019 0.331763 0.332976 Cr\n0.331770 0.669098 0.665292 Cr\n0.999633 0.998610 0.999694 Cr\n0.052875 0.072941 0.300358 P\n0.616382 0.257376 0.032448 P\n0.280368 0.593124 0.365104 P\n0.719324 0.405966 0.634777 P\n0.383776 0.741590 0.966415 P\n0.949092 0.924306 0.700041 P\n0.044207 0.671620 0.017239 H\n0.690579 0.000824 0.338890 H\n0.376534 0.337601 0.682308 H\n0.641786 0.665347 0.328708 H\n0.307359 0.998928 0.660207 H\n0.955161 0.328324 0.983421 H\n0.140099 0.076648 0.187659 O\n0.227748 0.088466 0.429565 O\n0.104959 0.579818 0.235587 O\n0.086212 0.100191 0.718157 O\n0.522979 0.270512 0.144027 O\n0.737467 0.087484 0.021439 O\n0.193120 0.588147 0.477546 O\n0.598976 0.086812 0.369152 O\n0.400336 0.420737 0.345860 O\n0.758793 0.429019 0.048009 O\n0.069542 0.252030 0.971701 O\n0.261722 0.413438 0.693864 O\n0.073079 0.756397 0.686391 O\n0.563002 0.745415 0.092908 O\n0.420552 0.764601 0.383978 O\n0.573739 0.238110 0.617920 O\n0.436970 0.255254 0.905496 O\n0.931565 0.244776 0.319396 O\n0.732826 0.579183 0.297496 O\n0.928927 0.747058 0.027521 O\n0.241955 0.569138 0.951148 O\n0.601634 0.580058 0.651537 O\n0.398159 0.912606 0.629396 O\n0.810244 0.395822 0.522732 O\n0.262163 0.911221 0.977881 O\n0.476022 0.726999 0.854118 O\n0.913912 0.900302 0.281595 O\n0.895003 0.419116 0.764437 O\n0.770942 0.920949 0.573624 O\n0.859220 0.924054 0.812462 O\n",
"nsites": 51,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1209702912673003,
"density_atomic": 0.09570977279635934,
"volume": 532.8609452298268,
"volume_molar": 6.2920855248640555,
"formula_full": "Li3 V3 Cr3 P6 H6 O30",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -385.68476876,
"energy_per_atom": -7.562446446274509,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -353.97776876,
"band_gap": 1.1159,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9992652,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.900000Z",
"spacegroup": 1
},
{
"id": "mp-759013",
"created_at": "2022-09-04T14:39:11.859641Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.208198 0.000000 0.000000\n-2.492084 6.933405 0.000000\n-1.209491 -3.289736 9.867195\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.575619 0.647651 0.792404 Li\n0.424381 0.352349 0.207596 Li\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.498755 0.046423 0.823475 P\n0.997221 0.445902 0.675277 P\n0.002779 0.554098 0.324723 P\n0.501245 0.953577 0.176525 P\n0.323232 0.314835 0.968091 H\n0.164322 0.175573 0.513222 H\n0.835678 0.824427 0.486778 H\n0.676768 0.685165 0.031909 H\n0.822878 0.696395 0.978354 O\n0.637917 0.282081 0.903934 O\n0.116707 0.482189 0.828395 O\n0.247084 0.950542 0.878782 O\n0.711256 0.945325 0.837043 O\n0.775802 0.539509 0.666250 O\n0.256714 0.555194 0.626350 O\n0.399656 0.020464 0.672468 O\n0.877425 0.215225 0.594092 O\n0.344186 0.203546 0.484699 O\n0.655814 0.796454 0.515301 O\n0.122575 0.784775 0.405908 O\n0.600344 0.979536 0.327532 O\n0.743286 0.444806 0.373650 O\n0.224198 0.460491 0.333750 O\n0.288744 0.054675 0.162957 O\n0.752916 0.049458 0.121218 O\n0.883293 0.517811 0.171605 O\n0.362083 0.717919 0.096066 O\n0.177122 0.303605 0.021646 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.11160527888524,
"density_atomic": 0.09542257903170544,
"volume": 356.30979947317337,
"volume_molar": 6.311022842925953,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.07662721,
"energy_per_atom": -7.561077270882354,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.93862721,
"band_gap": 1.1987,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9993935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.084000Z",
"spacegroup": 2
},
{
"id": "mp-759948",
"created_at": "2022-09-04T14:44:58.303860Z",
"structure_string": "Li4 V2 Cr2 P4 H4 O20\n1.0\n5.168016 0.000000 0.000000\n-2.397499 6.981658 0.000000\n-1.306378 -3.266870 10.056243\nLi V Cr P H O\n4 2 2 4 4 20\ndirect\n0.548210 0.623316 0.800944 Li\n0.951341 0.874519 0.697986 Li\n0.048659 0.125481 0.302014 Li\n0.451790 0.376684 0.199056 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.497822 0.052886 0.819704 P\n0.004442 0.448992 0.680270 P\n0.995558 0.551008 0.319730 P\n0.502178 0.947114 0.180296 P\n0.330934 0.312290 0.970708 H\n0.170369 0.192674 0.529761 H\n0.829631 0.807326 0.470239 H\n0.669066 0.687710 0.029292 H\n0.815407 0.698752 0.976537 O\n0.625500 0.279540 0.898205 O\n0.134154 0.488577 0.828262 O\n0.244609 0.946318 0.873162 O\n0.717387 0.950121 0.829981 O\n0.783493 0.550102 0.669533 O\n0.257255 0.554663 0.625836 O\n0.368597 0.015670 0.672073 O\n0.876380 0.221549 0.602295 O\n0.311787 0.202499 0.474475 O\n0.688213 0.797501 0.525525 O\n0.123620 0.778451 0.397705 O\n0.631403 0.984330 0.327927 O\n0.742745 0.445337 0.374164 O\n0.216507 0.449898 0.330467 O\n0.282613 0.049879 0.170019 O\n0.755391 0.053682 0.126838 O\n0.865846 0.511423 0.171738 O\n0.374500 0.720460 0.101795 O\n0.184593 0.301248 0.023463 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1191136121012635,
"density_atomic": 0.0992165956274291,
"volume": 362.84252420013047,
"volume_molar": 6.0696909845747,
"formula_full": "Li4 V2 Cr2 P4 H4 O20",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -268.18596475,
"energy_per_atom": -7.449610131944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.04796475,
"band_gap": 1.7900999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.052000Z",
"spacegroup": 2
},
{
"id": "mp-801332",
"created_at": "2022-09-04T14:46:28.951535Z",
"structure_string": "Li1 V1 Cr1 P2 H2 O10\n1.0\n5.205968 0.000000 0.000000\n-0.757669 5.260343 0.000000\n-1.962541 -2.847476 6.502105\nLi V Cr P H O\n1 1 1 2 2 10\ndirect\n0.625593 0.259802 0.151123 Li\n0.492281 0.490502 0.505958 V\n0.000733 0.005828 0.998775 Cr\n0.090731 0.419243 0.228515 P\n0.898051 0.575895 0.775409 P\n0.298890 0.594244 0.346240 H\n0.689607 0.368922 0.662247 H\n0.425488 0.256563 0.717838 O\n0.898988 0.428916 0.380248 O\n0.074526 0.006883 0.650055 O\n0.557001 0.677594 0.071605 O\n0.976167 0.541677 0.128204 O\n0.983982 0.440416 0.889394 O\n0.438126 0.311452 0.930136 O\n0.945609 0.000505 0.342080 O\n0.109743 0.576126 0.619090 O\n0.565239 0.766562 0.280525 O\n",
"nsites": 17,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1132409534599677,
"density_atomic": 0.09547273972767681,
"volume": 178.0612984239294,
"volume_molar": 6.307707076572171,
"formula_full": "Li1 V1 Cr1 P2 H2 O10",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -73.85693364000001,
"energy_per_atom": -4.344525508235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.18993364,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9997901,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.572000Z",
"spacegroup": 1
}
]
}