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=12091",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12089",
"results": [
{
"id": "mp-765988",
"created_at": "2022-09-04T14:41:00.093900Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.318129 -0.005963 -0.041320\n2.570106 5.120938 4.729643\n-1.447091 -4.042338 9.603055\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.436490 0.143165 0.031794 Li\n0.436551 0.143197 0.531711 Li\n0.497262 0.505429 0.248020 V\n0.497377 0.505395 0.748038 V\n0.995361 0.996267 0.500439 Fe\n0.995420 0.995799 0.000584 Fe\n0.118134 0.230715 0.224284 P\n0.118144 0.230752 0.724293 P\n0.877041 0.773348 0.778308 P\n0.876967 0.773473 0.278316 P\n0.703383 0.344830 0.002148 H\n0.703319 0.344916 0.502015 H\n0.326458 0.667380 0.994152 H\n0.326436 0.667405 0.494113 H\n0.320093 0.719341 0.071269 O\n0.320101 0.719275 0.571262 O\n0.803428 0.373408 0.170832 O\n0.803469 0.373502 0.670700 O\n0.708657 0.638821 0.812743 O\n0.708202 0.639315 0.312615 O\n0.178033 0.081648 0.144001 O\n0.178223 0.081620 0.643976 O\n0.196748 0.124186 0.380056 O\n0.196715 0.124140 0.880046 O\n0.782979 0.894793 0.623878 O\n0.782988 0.894807 0.123875 O\n0.824179 0.920077 0.858479 O\n0.824310 0.920228 0.358446 O\n0.300472 0.352985 0.187729 O\n0.300500 0.353025 0.687746 O\n0.192158 0.630096 0.824682 O\n0.192107 0.630171 0.324645 O\n0.663569 0.280680 0.934604 O\n0.663539 0.280732 0.434513 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.085092660836715,
"density_atomic": 0.09353117501206852,
"volume": 363.5151594707637,
"volume_molar": 6.4386454668434885,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.41473885,
"energy_per_atom": -7.3945511426470585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.76273885,
"band_gap": 1.7801,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.166000Z",
"spacegroup": 1
},
{
"id": "mp-760163",
"created_at": "2022-09-04T14:41:54.199314Z",
"structure_string": "Li2 V2 Fe2 P4 H4 O20\n1.0\n5.209476 0.000000 0.000000\n-1.942904 7.161667 0.000000\n-1.796619 -2.967145 9.644068\nLi V Fe P H O\n2 2 2 4 4 20\ndirect\n0.352344 0.126043 0.280641 Li\n0.647656 0.873957 0.719359 Li\n0.744010 0.743791 0.248441 V\n0.255990 0.256209 0.751559 V\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.614223 0.288169 0.064957 P\n0.888789 0.205196 0.436370 P\n0.111211 0.794804 0.563630 P\n0.385777 0.711831 0.935043 P\n0.147392 0.793739 0.143826 H\n0.335098 0.687208 0.346585 H\n0.664902 0.312792 0.653415 H\n0.852608 0.206261 0.856174 H\n0.791254 0.157907 0.084902 O\n0.348020 0.219838 0.110598 O\n0.446624 0.715724 0.091773 O\n0.781798 0.502964 0.153546 O\n0.703898 0.998182 0.341667 O\n0.035482 0.880655 0.165374 O\n0.161815 0.266358 0.395716 O\n0.482109 0.626197 0.342262 O\n0.712849 0.338761 0.414025 O\n0.057247 0.790376 0.407331 O\n0.942753 0.209624 0.592669 O\n0.287151 0.661239 0.585975 O\n0.517891 0.373803 0.657738 O\n0.838185 0.733642 0.604284 O\n0.964518 0.119345 0.834626 O\n0.296102 0.001818 0.658333 O\n0.218202 0.497036 0.846454 O\n0.553376 0.284276 0.908227 O\n0.651980 0.780162 0.889402 O\n0.208746 0.842093 0.915098 O\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.1168959906611957,
"density_atomic": 0.09449536090040205,
"volume": 359.8060230262091,
"volume_molar": 6.372948579293037,
"formula_full": "Li2 V2 Fe2 P4 H4 O20",
"formula_reduced": "LiVFeP2(HO5)2",
"formula_anonymous": "ABCD2E2F10",
"energy": -251.2425694,
"energy_per_atom": -7.389487335294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.5905694,
"band_gap": 1.5472,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:36.565000Z",
"spacegroup": 2
},
{
"id": "mp-1177823",
"created_at": "2022-09-04T14:42:19.116055Z",
"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n5.433073 0.000000 0.000000\n-2.056847 7.095623 0.000000\n-1.954744 -3.227232 9.470224\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.475709 0.050552 0.872965 Li\n0.975900 0.549819 0.373345 Li\n0.024100 0.450181 0.626655 Li\n0.524291 0.949448 0.127035 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.476343 0.606137 0.838021 P\n0.023837 0.894220 0.661896 P\n0.976163 0.105780 0.338104 P\n0.523657 0.393863 0.161979 P\n0.621492 0.342582 0.680463 H\n0.121328 0.839374 0.180948 H\n0.878672 0.160626 0.819052 H\n0.378508 0.657418 0.319537 H\n0.869912 0.196507 0.918501 O\n0.369415 0.694175 0.419001 O\n0.658659 0.483866 0.863560 O\n0.308459 0.995919 0.654719 O\n0.159869 0.983353 0.363094 O\n0.809287 0.493676 0.153641 O\n0.434475 0.613756 0.684111 O\n0.602243 0.823875 0.943169 O\n0.933306 0.113952 0.185040 O\n0.101886 0.322974 0.443753 O\n0.898114 0.677026 0.556247 O\n0.066694 0.886048 0.814960 O\n0.397757 0.176125 0.056831 O\n0.565525 0.386244 0.315889 O\n0.190713 0.506324 0.846359 O\n0.840131 0.016647 0.636906 O\n0.691541 0.004081 0.345281 O\n0.341341 0.516134 0.136440 O\n0.630585 0.305825 0.580999 O\n0.130088 0.803493 0.081499 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.134950492483886,
"density_atomic": 0.09860664352790005,
"volume": 365.08696282531974,
"volume_molar": 6.10723633270823,
"formula_full": "Li4 V2 Fe2 P4 H4 O20",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -257.31596616,
"energy_per_atom": -7.147665726666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.66396616,
"band_gap": 0.4264000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1663047,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:42.651000Z",
"spacegroup": 2
},
{
"id": "mp-759083",
"created_at": "2022-09-04T14:45:20.062369Z",
"structure_string": "Li3 V1 Fe1 P2 H2 O10\n1.0\n-0.618746 -1.976889 4.937445\n5.443827 -0.011865 0.097735\n-2.080954 7.239829 0.021593\nLi V Fe P H O\n3 1 1 2 2 10\ndirect\n0.764799 0.405052 0.832809 Li\n0.206502 0.568339 0.192361 Li\n0.536362 0.865506 0.150343 Li\n0.009333 0.002348 0.506913 V\n0.996361 0.997970 0.993201 Fe\n0.673677 0.373231 0.227227 P\n0.322161 0.625089 0.764879 P\n0.332335 0.080316 0.355006 H\n0.656220 0.944099 0.652126 H\n0.838687 0.053543 0.712626 O\n0.745101 0.206144 0.368175 O\n0.311523 0.335973 0.656114 O\n0.375474 0.260961 0.093286 O\n0.862170 0.349249 0.106820 O\n0.140962 0.651692 0.893221 O\n0.619340 0.737642 0.913818 O\n0.690066 0.668158 0.333815 O\n0.255533 0.782290 0.619304 O\n0.167852 0.943638 0.284946 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 2.985424084090009,
"density_atomic": 0.09716336589778818,
"volume": 195.5469515124374,
"volume_molar": 6.1979540378778575,
"formula_full": "Li3 V1 Fe1 P2 H2 O10",
"formula_reduced": "Li3VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -133.39977606,
"energy_per_atom": -7.021040845263157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.57377606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0004818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.032000Z",
"spacegroup": 1
},
{
"id": "mp-1177766",
"created_at": "2022-09-04T14:45:20.040027Z",
"structure_string": "Li4 V2 Fe2 P4 H4 O20\n1.0\n6.948869 0.000000 0.000000\n-0.114685 7.527058 0.000000\n-0.279098 -3.626885 6.981360\nLi V Fe P H O\n4 2 2 4 4 20\ndirect\n0.161160 0.585923 0.763176 Li\n0.338634 0.913948 0.735964 Li\n0.660938 0.085911 0.263807 Li\n0.839371 0.414199 0.237146 Li\n0.000035 0.000429 0.999927 V\n0.750514 0.250015 0.750426 V\n0.249680 0.749751 0.249793 Fe\n0.499825 0.499305 0.499746 Fe\n0.596267 0.726682 0.958902 P\n0.096774 0.226768 0.458779 P\n0.903390 0.772649 0.540603 P\n0.403472 0.273691 0.041444 P\n0.041277 0.322558 0.983373 H\n0.539889 0.820036 0.480726 H\n0.458725 0.179732 0.517412 H\n0.960240 0.677910 0.018774 H\n0.055103 0.831876 0.710896 O\n0.003748 0.688817 0.347382 O\n0.445872 0.667665 0.787955 O\n0.725317 0.905236 0.977887 O\n0.082323 0.754236 0.031932 O\n0.225311 0.405723 0.476442 O\n0.417737 0.744106 0.468442 O\n0.724565 0.549364 0.929847 O\n0.503883 0.189986 0.847383 O\n0.775620 0.950281 0.570249 O\n0.223772 0.048802 0.428823 O\n0.495070 0.810659 0.151808 O\n0.275966 0.451372 0.070821 O\n0.580144 0.256088 0.528850 O\n0.773922 0.594573 0.523798 O\n0.919806 0.246199 0.971331 O\n0.275348 0.094586 0.022019 O\n0.554369 0.332579 0.211588 O\n0.997285 0.310360 0.653217 O\n0.944645 0.167986 0.289334 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O-P-V",
"density": 3.134350724680368,
"density_atomic": 0.09858777844848562,
"volume": 365.1568233562624,
"volume_molar": 6.108404971460745,
"formula_full": "Li4 V2 Fe2 P4 H4 O20",
"formula_reduced": "Li2VFeP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -262.24913973,
"energy_per_atom": -7.284698325833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.59713973000004,
"band_gap": 1.7845,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:01.543000Z",
"spacegroup": 1
},
{
"id": "mp-761208",
"created_at": "2022-09-04T14:47:18.405270Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n6.964431 0.000000 0.000000\n-0.065313 7.569316 0.000000\n-0.161613 -3.572176 6.920889\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.348195 0.920677 0.732665 Li\n0.847977 0.421508 0.232957 Li\n0.152700 0.578857 0.767128 Li\n0.651212 0.079006 0.267314 Li\n0.000028 0.000356 0.999777 V\n0.749911 0.249990 0.750243 V\n0.500153 0.499157 0.500301 Fe\n0.249896 0.749998 0.249355 Fe\n0.899445 0.777384 0.539914 P\n0.600327 0.722324 0.960172 P\n0.399389 0.278243 0.040259 P\n0.100823 0.222034 0.459603 P\n0.735235 0.896065 0.981882 O\n0.785798 0.962342 0.572092 O\n0.714012 0.537455 0.927817 O\n0.996461 0.311023 0.654911 O\n0.763546 0.603828 0.519017 O\n0.452591 0.674890 0.788371 O\n0.953237 0.175422 0.288213 O\n0.503082 0.188476 0.844344 O\n0.496260 0.812704 0.155778 O\n0.046892 0.824666 0.711606 O\n0.547126 0.324873 0.211801 O\n0.235742 0.397064 0.482360 O\n0.004486 0.687858 0.345101 O\n0.286355 0.463637 0.073404 O\n0.213772 0.036479 0.426416 O\n0.265295 0.103120 0.016810 O\n0.896981 0.233110 0.969859 F\n0.397347 0.732417 0.469381 F\n0.602393 0.268215 0.530137 F\n0.103333 0.766818 0.031014 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.173308682868411,
"density_atomic": 0.08770933497012327,
"volume": 364.84143917976655,
"volume_molar": 6.866020318192291,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.08752411,
"energy_per_atom": -7.4089851284375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.33552411,
"band_gap": 1.6052,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0015032,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.668000Z",
"spacegroup": 1
},
{
"id": "mp-764581",
"created_at": "2022-09-04T14:39:08.064228Z",
"structure_string": "Li6 V3 Fe3 P6 O24 F6\n1.0\n5.224733 0.000000 0.000000\n-2.378356 7.019857 0.000000\n-0.638746 -1.373719 14.941114\nLi V Fe P O F\n6 3 3 6 24 6\ndirect\n0.935707 0.016538 0.204782 Li\n0.731073 0.649220 0.461548 Li\n0.396879 0.315738 0.128195 Li\n0.603121 0.684262 0.871805 Li\n0.268927 0.350780 0.538452 Li\n0.064293 0.983462 0.795218 Li\n0.000000 0.500000 0.000000 V\n0.666503 0.666755 0.666688 V\n0.333497 0.333245 0.333312 V\n0.000000 0.000000 0.000000 Fe\n0.666867 0.166807 0.666651 Fe\n0.333133 0.833193 0.333349 Fe\n0.891040 0.451728 0.213733 P\n0.775753 0.214894 0.453212 P\n0.557191 0.117399 0.880035 P\n0.442809 0.882601 0.119965 P\n0.224247 0.785106 0.546788 P\n0.108960 0.548272 0.786267 P\n0.987600 0.347722 0.737342 O\n0.861312 0.210803 0.553268 O\n0.761570 0.001782 0.887958 O\n0.654040 0.014237 0.403994 O\n0.805487 0.457597 0.113857 O\n0.952248 0.670266 0.583963 O\n0.907589 0.665672 0.778535 O\n0.618539 0.336670 0.250344 O\n0.677220 0.318264 0.928802 O\n0.574401 0.332197 0.445178 O\n0.472207 0.123192 0.780354 O\n0.714043 0.996358 0.081546 O\n0.285957 0.003642 0.918454 O\n0.527793 0.876808 0.219646 O\n0.425599 0.667803 0.554822 O\n0.322780 0.681736 0.071198 O\n0.381461 0.663330 0.749656 O\n0.092411 0.334328 0.221465 O\n0.047752 0.329734 0.416037 O\n0.194513 0.542403 0.886143 O\n0.345960 0.985763 0.596006 O\n0.238430 0.998218 0.112042 O\n0.138688 0.789197 0.446732 O\n0.012400 0.652278 0.262658 O\n0.846292 0.714070 0.975794 F\n0.820709 0.955180 0.690732 F\n0.512830 0.378275 0.642478 F\n0.487170 0.621725 0.357522 F\n0.179291 0.044820 0.309268 F\n0.153708 0.285930 0.024206 F\n",
"nsites": 48,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.169074092449063,
"density_atomic": 0.08759229211464656,
"volume": 547.9934231789989,
"volume_molar": 6.875194854037871,
"formula_full": "Li6 V3 Fe3 P6 O24 F6",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -356.13751223,
"energy_per_atom": -7.419531504791667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -325.00951223,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 21.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.331000Z",
"spacegroup": 2
},
{
"id": "mp-764571",
"created_at": "2022-09-04T14:41:00.361011Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.243053 0.002196 -0.009234\n-1.443060 10.674101 0.071534\n2.410597 2.473659 6.576483\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.272571 0.808854 0.811019 Li\n0.272200 0.307793 0.808277 Li\n0.727800 0.692207 0.191723 Li\n0.727429 0.191146 0.188981 Li\n0.000000 0.500000 0.000000 V\n0.000000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.322808 0.820728 0.236690 P\n0.323233 0.321077 0.238095 P\n0.676767 0.678923 0.761905 P\n0.677192 0.179272 0.763310 P\n0.130416 0.834061 0.110950 O\n0.134308 0.334906 0.110115 O\n0.248924 0.893110 0.389365 O\n0.305378 0.670701 0.341206 O\n0.248430 0.393645 0.389828 O\n0.306195 0.170962 0.343146 O\n0.633335 0.877484 0.088188 O\n0.633193 0.375419 0.089458 O\n0.366807 0.624581 0.910542 O\n0.366665 0.122516 0.911812 O\n0.693805 0.829038 0.656854 O\n0.751570 0.606355 0.610172 O\n0.694622 0.329299 0.658794 O\n0.751076 0.106890 0.610635 O\n0.865692 0.665094 0.889885 O\n0.869584 0.165939 0.889050 O\n0.126958 0.963068 0.740419 F\n0.127331 0.463030 0.734341 F\n0.872669 0.536970 0.265659 F\n0.873042 0.036932 0.259581 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.151071933525825,
"density_atomic": 0.08709471764428134,
"volume": 367.4160829213174,
"volume_molar": 6.914473027625017,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.07135163,
"energy_per_atom": -7.4084797384375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.31935163,
"band_gap": 1.3746000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.9995731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.294000Z",
"spacegroup": 2
},
{
"id": "mp-1446650",
"created_at": "2022-09-04T14:45:55.912930Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n5.161550 0.000000 0.000000\n-0.700498 5.301826 0.000000\n-2.004871 -2.757036 6.553743\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.744714 0.387205 0.180076 Li\n0.003982 0.003856 0.995077 V\n0.000561 0.994332 0.505732 Fe\n0.676196 0.357323 0.759339 P\n0.320102 0.644809 0.239701 P\n0.356337 0.221000 0.911530 O\n0.751846 0.217536 0.604355 O\n0.696647 0.657407 0.663737 O\n0.118701 0.670794 0.122844 O\n0.847100 0.311852 0.899858 O\n0.315022 0.344451 0.335170 O\n0.259379 0.794955 0.388334 O\n0.640145 0.767583 0.084796 O\n0.878425 0.066817 0.256729 F\n0.120644 0.944654 0.741316 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163422172948655,
"density_atomic": 0.08363657561463679,
"volume": 179.34737152694868,
"volume_molar": 7.200367441808674,
"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -77.17682926,
"energy_per_atom": -5.145121950666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.80082926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9075827,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.146000Z",
"spacegroup": 1
},
{
"id": "mp-777388",
"created_at": "2022-09-04T14:46:04.471956Z",
"structure_string": "Li2 V2 Fe2 P4 O16 F4\n1.0\n5.156975 0.015113 0.037720\n2.405853 2.521943 6.583961\n-1.346285 -8.109254 6.492070\nLi V Fe P O F\n2 2 2 4 16 4\ndirect\n0.553688 0.370274 0.804512 Li\n0.053747 0.870302 0.304499 Li\n0.501336 0.496691 0.498597 V\n0.001408 0.996604 0.998563 V\n0.004002 0.502659 0.002378 Fe\n0.504098 0.002778 0.502324 Fe\n0.996323 0.437654 0.320623 P\n0.496373 0.937618 0.820600 P\n0.997789 0.563720 0.678205 P\n0.497826 0.063712 0.178183 P\n0.743226 0.519342 0.389087 O\n0.243257 0.019337 0.889057 O\n0.643923 0.712963 0.888870 O\n0.143977 0.212993 0.388862 O\n0.868304 0.494241 0.170550 O\n0.368428 0.994220 0.670525 O\n0.781297 0.461210 0.664502 O\n0.281400 0.961155 0.164478 O\n0.187889 0.556325 0.345697 O\n0.687930 0.056285 0.845699 O\n0.143722 0.507075 0.828424 O\n0.643735 0.007109 0.328406 O\n0.364911 0.287113 0.103941 O\n0.864919 0.787113 0.603946 O\n0.256463 0.468083 0.617083 O\n0.756539 0.968111 0.117081 O\n0.846865 0.290425 0.966377 F\n0.346887 0.790461 0.466380 F\n0.147352 0.713056 0.028975 F\n0.647419 0.213135 0.529003 F\n",
"nsites": 30,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.162568942943041,
"density_atomic": 0.08361401737486358,
"volume": 358.7915153687943,
"volume_molar": 7.20231003014861,
"formula_full": "Li2 V2 Fe2 P4 O16 F4",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy": -226.08257946,
"energy_per_atom": -7.536085982,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.33057946,
"band_gap": 1.7351,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.458000Z",
"spacegroup": 1
},
{
"id": "mp-756057",
"created_at": "2022-09-04T14:45:13.869155Z",
"structure_string": "Li4 V2 Fe2 P4 O16 F4\n1.0\n5.225180 -0.007204 -0.018452\n2.387815 2.454760 6.561311\n-1.381011 -8.192270 6.521885\nLi V Fe P O F\n4 2 2 4 16 4\ndirect\n0.461858 0.620717 0.191886 Li\n0.961874 0.120742 0.691895 Li\n0.538143 0.379285 0.808113 Li\n0.038127 0.879259 0.308104 Li\n0.499995 0.500003 0.499999 V\n0.000006 0.000001 0.999999 V\n0.999991 0.499979 0.000013 Fe\n0.499998 0.000002 0.499998 Fe\n0.998716 0.441032 0.320752 P\n0.498749 0.940937 0.820759 P\n0.001284 0.558969 0.679248 P\n0.501252 0.059063 0.179240 P\n0.745936 0.536848 0.377278 O\n0.246075 0.036895 0.877276 O\n0.254064 0.463153 0.622721 O\n0.753925 0.963107 0.122723 O\n0.645031 0.716033 0.894211 O\n0.144945 0.216052 0.394209 O\n0.354970 0.283968 0.105789 O\n0.855056 0.783949 0.605790 O\n0.862840 0.486715 0.170919 O\n0.362917 0.986761 0.670900 O\n0.137161 0.513286 0.829081 O\n0.637083 0.013240 0.329100 O\n0.796223 0.444890 0.667079 O\n0.296026 0.944970 0.166886 O\n0.203778 0.555111 0.332921 O\n0.703975 0.055032 0.833113 O\n0.834847 0.301065 0.963847 F\n0.334905 0.800834 0.463844 F\n0.165153 0.698936 0.036153 F\n0.665095 0.199167 0.536155 F\n",
"nsites": 32,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.171988641909832,
"density_atomic": 0.08767284941949426,
"volume": 364.99327000183854,
"volume_molar": 6.868877651261742,
"formula_full": "Li4 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li2VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E2F8",
"energy": -237.46884779,
"energy_per_atom": -7.4209014934375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.71684779,
"band_gap": 1.368,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.584000Z",
"spacegroup": 2
},
{
"id": "mp-1177545",
"created_at": "2022-09-04T14:44:12.888254Z",
"structure_string": "Li6 V2 Fe2 P4 O16 F4\n1.0\n-0.699258 5.371156 -0.018898\n-2.219488 -2.915335 6.686280\n7.537622 2.509887 6.526919\nLi V Fe P O F\n6 2 2 4 16 4\ndirect\n0.888372 0.305606 0.549011 Li\n0.389791 0.806174 0.048657 Li\n0.968673 0.000679 0.508319 Li\n0.474075 0.501103 0.007926 Li\n0.112967 0.706972 0.450899 Li\n0.614284 0.207440 0.950857 Li\n0.499425 0.499813 0.499301 V\n0.000154 0.999754 0.999811 V\n0.249243 0.245836 0.253256 Fe\n0.749658 0.745928 0.752920 Fe\n0.590928 0.951287 0.288591 P\n0.092185 0.451035 0.788523 P\n0.408102 0.047813 0.710906 P\n0.909044 0.547289 0.210783 P\n0.662505 0.995018 0.126042 O\n0.162066 0.494744 0.625941 O\n0.841658 0.056937 0.334608 O\n0.344624 0.557116 0.833424 O\n0.347130 0.002924 0.334291 O\n0.849253 0.502728 0.835238 O\n0.476081 0.721187 0.358458 O\n0.977884 0.221068 0.858478 O\n0.522174 0.277799 0.640120 O\n0.024093 0.777410 0.139943 O\n0.650996 0.995278 0.663807 O\n0.152535 0.494325 0.164968 O\n0.152991 0.940956 0.668149 O\n0.655584 0.441054 0.166946 O\n0.341125 0.006875 0.873361 O\n0.840291 0.506559 0.373259 O\n0.207136 0.294591 0.448217 F\n0.707649 0.794888 0.948306 F\n0.785598 0.703551 0.554002 F\n0.286353 0.203891 0.054185 F\n",
"nsites": 34,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.163679423807041,
"density_atomic": 0.09109463398399327,
"volume": 373.2382305413766,
"volume_molar": 6.610862239216179,
"formula_full": "Li6 V2 Fe2 P4 O16 F4",
"formula_reduced": "Li3VFeP2(O4F)2",
"formula_anonymous": "ABC2D2E3F8",
"energy": -252.00377239,
"energy_per_atom": -7.411875658529412,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.25177239,
"band_gap": 2.446400000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.8177874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.889000Z",
"spacegroup": 1
}
]
}