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-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-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-766016",
"created_at": "2022-09-04T14:42:04.750597Z",
"structure_string": "Li2 V2 Cr2 P4 O16 F4\n1.0\n6.879506 0.000000 0.000000\n3.413206 6.482563 0.000000\n0.281350 0.271433 7.929864\nLi V Cr P O F\n2 2 2 4 16 4\ndirect\n0.248938 0.819263 0.320431 Li\n0.751062 0.180737 0.679569 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.275105 0.244389 0.839622 P\n0.778197 0.241205 0.338006 P\n0.221803 0.758795 0.661994 P\n0.724895 0.755611 0.160378 P\n0.413052 0.602525 0.765100 O\n0.293068 0.911389 0.563086 O\n0.203727 0.086433 0.929796 O\n0.337806 0.338790 0.981030 O\n0.080481 0.396346 0.734837 O\n0.836154 0.334189 0.486573 O\n0.014634 0.895987 0.768349 O\n0.481375 0.118603 0.724355 O\n0.518625 0.881397 0.275645 O\n0.985366 0.104013 0.231651 O\n0.163846 0.665811 0.513427 O\n0.919519 0.603654 0.265163 O\n0.662194 0.661210 0.018970 O\n0.796273 0.913567 0.070204 O\n0.706932 0.088611 0.436914 O\n0.586948 0.397475 0.234900 O\n0.765678 0.262918 0.905823 F\n0.731126 0.738596 0.584198 F\n0.268874 0.261404 0.415802 F\n0.234322 0.737082 0.094177 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.172431900211978,
"density_atomic": 0.08483040018561876,
"volume": 353.6468050882292,
"volume_molar": 7.099036131885335,
"formula_full": "Li2 V2 Cr2 P4 O16 F4",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -231.45089821,
"energy_per_atom": -7.715029940333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.21289821,
"band_gap": 1.2648,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0002207,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.889000Z",
"spacegroup": 2
},
{
"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-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-760187",
"created_at": "2022-09-04T14:46:59.900056Z",
"structure_string": "Li4 V4 Cr4 P8 O32 F8\n1.0\n-5.164604 0.000000 0.000000\n2.028325 7.042937 0.000000\n-0.152587 -1.266859 -19.466139\nLi V Cr P O F\n4 4 4 8 32 8\ndirect\n0.966366 0.709219 0.109163 Li\n0.716516 0.460154 0.358552 Li\n0.467928 0.211588 0.608246 Li\n0.031056 0.288864 0.889702 Li\n0.000128 0.999791 0.999696 V\n0.750350 0.755598 0.251127 V\n0.500743 0.505707 0.501046 V\n0.250633 0.249872 0.749585 V\n0.870298 0.872005 0.625286 Cr\n0.631239 0.628717 0.873905 Cr\n0.369737 0.371951 0.125150 Cr\n0.121618 0.122837 0.375220 Cr\n0.910766 0.228440 0.528350 P\n0.844668 0.519987 0.719887 P\n0.590124 0.274545 0.972225 P\n0.343924 0.022902 0.220834 P\n0.656286 0.980632 0.779865 P\n0.410680 0.725908 0.027527 P\n0.160141 0.478351 0.278381 P\n0.093843 0.772787 0.470807 P\n0.945012 0.098936 0.805038 O\n0.890928 0.151994 0.453643 O\n0.768057 0.082971 0.579857 O\n0.988312 0.627090 0.286523 O\n0.755641 0.121255 0.965884 O\n0.971935 0.669042 0.670000 O\n0.851981 0.594831 0.794881 O\n0.738815 0.377170 0.536482 O\n0.733744 0.415740 0.919747 O\n0.804644 0.652362 0.446551 O\n0.611316 0.360417 0.045899 O\n0.477057 0.124676 0.784894 O\n0.472343 0.167592 0.169293 O\n0.555672 0.401361 0.695260 O\n0.708068 0.823924 0.050920 O\n0.353446 0.106369 0.294465 O\n0.650171 0.905833 0.705296 O\n0.292439 0.176189 0.949451 O\n0.457428 0.574345 0.301637 O\n0.528749 0.831280 0.830220 O\n0.516825 0.873652 0.217288 O\n0.390646 0.640766 0.954176 O\n0.208026 0.324381 0.551604 O\n0.266782 0.584142 0.080338 O\n0.266906 0.623538 0.467212 O\n0.139389 0.401239 0.203706 O\n0.017783 0.333169 0.330000 O\n0.244032 0.878362 0.034614 O\n0.023122 0.375316 0.715484 O\n0.222662 0.917821 0.419464 O\n0.102256 0.855477 0.544545 O\n0.054652 0.902282 0.196626 O\n0.937499 0.819859 0.920890 F\n0.685294 0.569981 0.168848 F\n0.814358 0.932675 0.330134 F\n0.437277 0.319874 0.418609 F\n0.563004 0.682556 0.580275 F\n0.187696 0.067731 0.667951 F\n0.315172 0.432574 0.831831 F\n0.064409 0.180214 0.079174 F\n",
"nsites": 60,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"O",
"F"
],
"chemical_system": "Cr-F-Li-O-P-V",
"density": 3.1689938168531104,
"density_atomic": 0.08473846630133751,
"volume": 708.0609623808233,
"volume_molar": 7.106737970197305,
"formula_full": "Li4 V4 Cr4 P8 O32 F8",
"formula_reduced": "LiVCrP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -463.13738718,
"energy_per_atom": -7.7189564530000006,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -422.66138718,
"band_gap": 0.9590999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.999858,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.995000Z",
"spacegroup": 1
},
{
"id": "mp-758399",
"created_at": "2022-09-04T14:41:49.857381Z",
"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.165857 0.000000 0.000000\n-2.397411 6.988614 0.000000\n-0.549003 -1.338275 15.089494\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.614553 0.689860 0.867420 Li\n0.052073 0.975397 0.798985 Li\n0.281931 0.357482 0.533962 Li\n0.718069 0.642518 0.466038 Li\n0.947927 0.024603 0.201015 Li\n0.385447 0.310140 0.132580 Li\n0.000000 0.000000 0.000000 V\n0.667128 0.167094 0.666397 V\n0.332872 0.832906 0.333603 V\n0.000000 0.500000 0.000000 Cr\n0.666435 0.666554 0.666829 Cr\n0.333565 0.333446 0.333171 Cr\n0.558208 0.113371 0.879814 P\n0.110362 0.554975 0.786708 P\n0.222760 0.778177 0.547329 P\n0.777240 0.221823 0.452671 P\n0.889638 0.445025 0.213292 P\n0.441792 0.886629 0.120186 P\n0.340355 0.322030 0.980385 H\n0.006061 0.984279 0.646857 H\n0.327076 0.349059 0.686458 H\n0.672924 0.650941 0.313542 H\n0.993939 0.015721 0.353143 H\n0.659645 0.677970 0.019615 H\n0.823697 0.706720 0.984326 O\n0.286907 0.988541 0.915585 O\n0.659367 0.313339 0.932172 O\n0.190777 0.545259 0.885462 O\n0.774209 0.007155 0.886685 O\n0.892777 0.659907 0.779713 O\n0.381855 0.679194 0.750423 O\n0.844975 0.956433 0.683435 O\n0.478053 0.125057 0.781393 O\n0.008820 0.354724 0.735101 O\n0.324287 0.978867 0.598469 O\n0.488115 0.377056 0.649859 O\n0.951213 0.653792 0.583288 O\n0.440200 0.673394 0.553985 O\n0.856082 0.209896 0.551470 O\n0.143918 0.790104 0.448530 O\n0.559800 0.326606 0.446015 O\n0.048787 0.346208 0.416712 O\n0.511885 0.622944 0.350141 O\n0.675713 0.021133 0.401531 O\n0.991180 0.645276 0.264899 O\n0.521947 0.874943 0.218607 O\n0.155025 0.043567 0.316565 O\n0.618145 0.320806 0.249577 O\n0.107223 0.340093 0.220287 O\n0.225791 0.992845 0.113315 O\n0.809223 0.454741 0.114538 O\n0.340633 0.686661 0.067828 O\n0.713093 0.011459 0.084415 O\n0.176303 0.293280 0.015674 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.116251654209863,
"density_atomic": 0.0991255589567185,
"volume": 544.7636368293084,
"volume_molar": 6.075265373917806,
"formula_full": "Li6 V3 Cr3 P6 H6 O30",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -402.13096646,
"energy_per_atom": -7.4468697492592595,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.42396646,
"band_gap": 1.9209,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9999994,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.291000Z",
"spacegroup": 2
},
{
"id": "mp-1374975",
"created_at": "2022-09-04T14:43:23.473664Z",
"structure_string": "Li3 V1 Cr1 P2 H2 O10\n1.0\n5.228243 0.000000 0.000000\n-0.477975 5.555699 0.000000\n-2.201985 -2.886469 6.599769\nLi V Cr P H O\n3 1 1 2 2 10\ndirect\n0.234889 0.603683 0.828434 Li\n0.774594 0.407751 0.260543 Li\n0.480144 0.149343 0.156326 Li\n0.989439 0.996098 0.507179 V\n0.002830 0.000199 0.991530 Cr\n0.343285 0.638123 0.222443 P\n0.662301 0.366764 0.755268 P\n0.664884 0.910920 0.348030 H\n0.353334 0.061843 0.663159 H\n0.163458 0.951035 0.730011 O\n0.280150 0.787979 0.366026 O\n0.662016 0.654775 0.666205 O\n0.649037 0.752125 0.066942 O\n0.134844 0.665940 0.111967 O\n0.864056 0.324122 0.871826 O\n0.360417 0.239815 0.928398 O\n0.330938 0.345973 0.324449 O\n0.716369 0.239324 0.597753 O\n0.828930 0.055112 0.261642 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.0119868232031677,
"density_atomic": 0.09911294781112266,
"volume": 191.70048333349823,
"volume_molar": 6.076038391549265,
"formula_full": "Li3 V1 Cr1 P2 H2 O10",
"formula_reduced": "Li3VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -90.15986819,
"energy_per_atom": -4.745256220526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.23286819,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1183585,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.559000Z",
"spacegroup": 1
},
{
"id": "mp-760167",
"created_at": "2022-09-04T14:40:37.098601Z",
"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.413423 0.000000 0.000000\n-2.069070 7.066395 0.000000\n-1.208232 -1.277995 14.207792\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.684737 0.259710 0.082007 Li\n0.648780 0.073614 0.251149 Li\n0.351220 0.926386 0.748851 Li\n0.315263 0.740290 0.917993 Li\n0.017985 0.592565 0.415584 Li\n0.982015 0.407435 0.584416 Li\n0.833128 0.833163 0.833389 V\n0.500000 0.000000 0.500000 V\n0.166872 0.166837 0.166611 V\n0.833744 0.333460 0.833277 Cr\n0.500000 0.500000 0.500000 Cr\n0.166256 0.666540 0.166723 Cr\n0.635445 0.507928 0.274498 P\n0.696968 0.825232 0.059707 P\n0.303032 0.174768 0.940293 P\n0.364555 0.492072 0.725502 P\n0.967865 0.839365 0.607489 P\n0.032135 0.160635 0.392511 P\n0.771974 0.053994 0.713254 H\n0.562159 0.282798 0.619983 H\n0.228026 0.946006 0.286746 H\n0.437841 0.717202 0.380017 H\n0.104742 0.387185 0.046474 H\n0.895258 0.612815 0.953526 H\n0.702484 0.883102 0.957539 O\n0.788630 0.008998 0.129504 O\n0.796713 0.972645 0.591632 O\n0.742539 0.056499 0.398910 O\n0.732555 0.056787 0.779670 O\n0.592572 0.277237 0.934682 O\n0.544701 0.324294 0.204458 O\n0.628368 0.449287 0.376720 O\n0.603303 0.280499 0.553855 O\n0.211370 0.991002 0.870496 O\n0.297516 0.116898 0.042461 O\n0.267445 0.943213 0.220330 O\n0.538798 0.360566 0.742322 O\n0.461202 0.639434 0.257678 O\n0.257461 0.943501 0.601090 O\n0.407428 0.722763 0.065318 O\n0.203287 0.027355 0.408368 O\n0.128087 0.306071 0.924180 O\n0.396697 0.719501 0.446145 O\n0.371632 0.550713 0.623280 O\n0.455299 0.675706 0.795542 O\n0.065931 0.390069 0.112931 O\n0.036104 0.217885 0.290414 O\n0.123379 0.343131 0.462791 O\n0.074990 0.389941 0.731353 O\n0.934069 0.609931 0.887069 O\n0.925010 0.610059 0.268647 O\n0.871913 0.693929 0.075820 O\n0.876621 0.656869 0.537209 O\n0.963896 0.782115 0.709586 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1235191161653457,
"density_atomic": 0.09935673131006832,
"volume": 543.4961405028419,
"volume_molar": 6.061130112268242,
"formula_full": "Li6 V3 Cr3 P6 H6 O30",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -402.07764401,
"energy_per_atom": -7.445882296481481,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.37064401,
"band_gap": 1.6957000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.119000Z",
"spacegroup": 2
},
{
"id": "mp-759811",
"created_at": "2022-09-04T14:40:36.198669Z",
"structure_string": "Li4 V2 Cr2 P4 H4 O20\n1.0\n6.949215 0.000000 0.000000\n-3.376907 6.563734 0.000000\n-0.376817 -0.354800 7.957110\nLi V Cr P H O\n4 2 2 4 4 20\ndirect\n0.073059 0.822246 0.674371 Li\n0.428601 0.177179 0.825262 Li\n0.571399 0.822821 0.174738 Li\n0.926941 0.177754 0.325629 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.479116 0.767018 0.841705 P\n0.017846 0.232572 0.658387 P\n0.982154 0.767428 0.341613 P\n0.520884 0.232982 0.158295 P\n0.790505 0.659188 0.849222 H\n0.290904 0.663047 0.349326 H\n0.709096 0.336953 0.650674 H\n0.209495 0.340812 0.150778 H\n0.323123 0.658158 0.980497 O\n0.113295 0.119733 0.773228 O\n0.385334 0.879528 0.725587 O\n0.686791 0.926039 0.941072 O\n0.189089 0.927938 0.441035 O\n0.534296 0.618859 0.738716 O\n0.175114 0.342822 0.519671 O\n0.034398 0.618713 0.238128 O\n0.943203 0.722595 0.895396 O\n0.444425 0.728203 0.392931 O\n0.555575 0.271797 0.607069 O\n0.056797 0.277405 0.104604 O\n0.965602 0.381287 0.761872 O\n0.824886 0.657178 0.480329 O\n0.465704 0.381141 0.261284 O\n0.810911 0.072062 0.558965 O\n0.313209 0.073961 0.058928 O\n0.614666 0.120472 0.274413 O\n0.886705 0.880267 0.226772 O\n0.676877 0.341842 0.019503 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1182238621839407,
"density_atomic": 0.09918829336956518,
"volume": 362.94605721128573,
"volume_molar": 6.071422902259377,
"formula_full": "Li4 V2 Cr2 P4 H4 O20",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -268.17979966,
"energy_per_atom": -7.449438879444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.04179966000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.641000Z",
"spacegroup": 2
},
{
"id": "mp-759502",
"created_at": "2022-09-04T14:39:06.815519Z",
"structure_string": "Li2 V2 Cr2 P4 H4 O20\n1.0\n5.198991 0.000000 0.000000\n-1.966875 7.097018 0.000000\n-1.724824 -2.875271 9.630246\nLi V Cr P H O\n2 2 2 4 4 20\ndirect\n0.351937 0.128903 0.279266 Li\n0.648063 0.871097 0.720734 Li\n0.744578 0.743201 0.248848 V\n0.255422 0.256799 0.751152 V\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Cr\n0.613764 0.286047 0.063029 P\n0.888858 0.207513 0.437384 P\n0.111142 0.792487 0.562616 P\n0.386236 0.713953 0.936971 P\n0.148754 0.794992 0.142304 H\n0.329991 0.682738 0.345508 H\n0.670009 0.317262 0.654492 H\n0.851246 0.205008 0.857696 H\n0.790669 0.157429 0.088018 O\n0.344771 0.219164 0.108408 O\n0.439468 0.715962 0.093434 O\n0.777369 0.502432 0.152984 O\n0.709536 0.998939 0.342052 O\n0.034842 0.881296 0.162520 O\n0.163832 0.269306 0.396920 O\n0.481010 0.625189 0.343777 O\n0.711997 0.339547 0.411728 O\n0.063052 0.789359 0.406143 O\n0.936948 0.210641 0.593857 O\n0.288003 0.660453 0.588272 O\n0.518990 0.374811 0.656223 O\n0.836168 0.730694 0.603080 O\n0.965158 0.118704 0.837480 O\n0.290464 0.001061 0.657948 O\n0.222631 0.497568 0.847016 O\n0.560532 0.284038 0.906566 O\n0.655229 0.780836 0.891592 O\n0.209331 0.842571 0.911982 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.120181897984214,
"density_atomic": 0.09568559539800041,
"volume": 355.3303907299564,
"volume_molar": 6.29367538023999,
"formula_full": "Li2 V2 Cr2 P4 H4 O20",
"formula_reduced": "LiVCrP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -257.14288188,
"energy_per_atom": -7.563025937647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.00488188,
"band_gap": 1.3166,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0053931,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.402000Z",
"spacegroup": 2
},
{
"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
}
]
}