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=-id&page=1722",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=1720",
"results": [
{
"id": "mp-757388",
"created_at": "2022-09-04T14:44:58.254935Z",
"structure_string": "P4 H24 N4 O16\n1.0\n7.498656 0.000000 0.000000\n0.000000 7.762495 0.000000\n0.000000 0.000000 8.010872\nP H N O\n4 24 4 16\ndirect\n0.187862 0.229086 0.717081 P\n0.687862 0.270914 0.282919 P\n0.312138 0.770914 0.217081 P\n0.812138 0.729086 0.782919 P\n0.052906 0.443409 0.863199 H\n0.552906 0.056591 0.136801 H\n0.447094 0.556591 0.363199 H\n0.947094 0.943409 0.636801 H\n0.379378 0.350856 0.539755 H\n0.879378 0.149144 0.460245 H\n0.120622 0.649144 0.039755 H\n0.620622 0.850856 0.960245 H\n0.688426 0.225714 0.890179 H\n0.188426 0.274286 0.109821 H\n0.811574 0.774286 0.390179 H\n0.311574 0.725714 0.609821 H\n0.607972 0.192135 0.700351 H\n0.170852 0.723169 0.776709 H\n0.892028 0.807865 0.200351 H\n0.392028 0.692135 0.799649 H\n0.686392 0.394234 0.749814 H\n0.186392 0.105766 0.250186 H\n0.813608 0.605766 0.249814 H\n0.313608 0.894234 0.750186 H\n0.829148 0.223169 0.723291 H\n0.329148 0.276831 0.276709 H\n0.670852 0.776831 0.223291 H\n0.107972 0.307865 0.299649 H\n0.297112 0.759037 0.733878 N\n0.202888 0.240963 0.233878 N\n0.702888 0.259037 0.766122 N\n0.797112 0.740963 0.266122 N\n0.772913 0.118647 0.390967 O\n0.526293 0.347386 0.376198 O\n0.473707 0.847386 0.123802 O\n0.973707 0.652614 0.876198 O\n0.272913 0.381353 0.609033 O\n0.026293 0.152614 0.623802 O\n0.227087 0.618647 0.109033 O\n0.727087 0.881353 0.890967 O\n0.885413 0.829598 0.621964 O\n0.827511 0.396981 0.227377 O\n0.327511 0.103019 0.772623 O\n0.672489 0.603019 0.727377 O\n0.385413 0.670402 0.378036 O\n0.614587 0.170402 0.121964 O\n0.114587 0.329598 0.878036 O\n0.172489 0.896981 0.272623 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-P",
"density": 1.6384735103861112,
"density_atomic": 0.10293822625297795,
"volume": 466.2990780707316,
"volume_molar": 5.8502472591670305,
"formula_full": "P4 H24 N4 O16",
"formula_reduced": "PH6NO4",
"formula_anonymous": "ABC4D6",
"energy": -285.13249446,
"energy_per_atom": -5.9402603012499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.69649446,
"band_gap": 4.9684,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.759000Z",
"spacegroup": 19
},
{
"id": "mp-757387",
"created_at": "2022-09-04T14:43:58.850300Z",
"structure_string": "Na2 Ni6 P8 H16 N2 O32\n1.0\n4.031047 9.598275 0.000000\n-4.031047 9.598275 0.000000\n0.000000 2.932428 8.717434\nNa Ni P H N O\n2 6 8 16 2 32\ndirect\n0.539131 0.460869 0.250000 Na\n0.460869 0.539131 0.750000 Na\n0.203516 0.426457 0.432039 Ni\n0.426457 0.203516 0.932039 Ni\n0.000000 0.500000 0.000000 Ni\n0.573543 0.796484 0.067961 Ni\n0.500000 0.000000 0.500000 Ni\n0.796484 0.573543 0.567961 Ni\n0.214326 0.585008 0.086307 P\n0.847772 0.752907 0.242026 P\n0.585008 0.214326 0.586307 P\n0.752907 0.847772 0.742026 P\n0.247093 0.152228 0.257974 P\n0.414992 0.785674 0.413693 P\n0.152228 0.247093 0.757974 P\n0.785674 0.414992 0.913693 P\n0.886324 0.106461 0.343385 H\n0.993965 0.913243 0.275428 H\n0.106461 0.886324 0.843385 H\n0.646904 0.225421 0.006795 H\n0.913243 0.993965 0.775428 H\n0.639169 0.082471 0.122269 H\n0.225421 0.646904 0.506795 H\n0.082471 0.639169 0.622269 H\n0.917529 0.360831 0.377731 H\n0.774579 0.353096 0.493205 H\n0.360831 0.917529 0.877731 H\n0.086757 0.006035 0.224572 H\n0.353096 0.774579 0.993205 H\n0.893539 0.113676 0.156615 H\n0.006035 0.086757 0.724572 H\n0.113676 0.893539 0.656615 H\n0.967508 0.032492 0.250000 N\n0.032492 0.967508 0.750000 N\n0.673989 0.277486 0.466578 O\n0.277486 0.673989 0.966578 O\n0.309643 0.490037 0.229635 O\n0.001626 0.759346 0.139657 O\n0.631876 0.139932 0.013113 O\n0.695418 0.939473 0.294749 O\n0.490037 0.309643 0.729635 O\n0.215700 0.464429 0.019698 O\n0.942533 0.597239 0.371691 O\n0.759346 0.001626 0.639657 O\n0.139932 0.631876 0.513113 O\n0.290218 0.199775 0.368246 O\n0.939473 0.695418 0.794749 O\n0.800225 0.709782 0.131754 O\n0.464429 0.215700 0.519698 O\n0.597239 0.942533 0.871691 O\n0.402761 0.057467 0.128309 O\n0.535571 0.784300 0.480302 O\n0.199775 0.290218 0.868246 O\n0.060527 0.304582 0.205251 O\n0.709782 0.800225 0.631754 O\n0.860068 0.368124 0.486887 O\n0.240654 0.998374 0.360343 O\n0.057467 0.402761 0.628309 O\n0.784300 0.535571 0.980302 O\n0.509963 0.690357 0.270365 O\n0.304582 0.060527 0.705251 O\n0.368124 0.860068 0.986887 O\n0.998374 0.240654 0.860343 O\n0.690357 0.509963 0.770365 O\n0.722514 0.326011 0.033422 O\n0.326011 0.722514 0.533422 O\n",
"nsites": 66,
"nelements": 6,
"elements": [
"Na",
"Ni",
"P",
"H",
"N",
"O"
],
"chemical_system": "H-N-Na-Ni-O-P",
"density": 2.958982362592725,
"density_atomic": 0.09783949925378281,
"volume": 674.5741801969434,
"volume_molar": 6.155122221526664,
"formula_full": "Na2 Ni6 P8 H16 N2 O32",
"formula_reduced": "NaNi3P4H8NO16",
"formula_anonymous": "ABC3D4E8F16",
"energy": -435.30756567,
"energy_per_atom": -6.595569176818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.35556567,
"band_gap": 1.0008000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0004918,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.153000Z",
"spacegroup": 15
},
{
"id": "mp-757386",
"created_at": "2022-09-04T14:45:57.945006Z",
"structure_string": "Li8 Cr8 P8 O32\n1.0\n4.941108 0.000000 0.000000\n0.000000 7.548989 0.000000\n0.000000 0.946623 18.342219\nLi Cr P O\n8 8 8 32\ndirect\n0.758565 0.019441 0.594025 Li\n0.741435 0.019441 0.094025 Li\n0.338197 0.499428 0.827293 Li\n0.161803 0.499428 0.327293 Li\n0.838197 0.500572 0.672707 Li\n0.661803 0.500572 0.172707 Li\n0.258565 0.980559 0.905975 Li\n0.241435 0.980559 0.405975 Li\n0.779983 0.182171 0.774901 Cr\n0.720017 0.182171 0.274901 Cr\n0.237291 0.361636 0.510837 Cr\n0.262709 0.361636 0.010837 Cr\n0.737291 0.638364 0.989163 Cr\n0.762709 0.638364 0.489163 Cr\n0.279983 0.817829 0.725099 Cr\n0.220017 0.817829 0.225099 Cr\n0.345689 0.242287 0.678994 P\n0.154311 0.242287 0.178994 P\n0.704676 0.243330 0.935947 P\n0.795324 0.243330 0.435947 P\n0.204676 0.756670 0.564053 P\n0.295324 0.756670 0.064053 P\n0.845689 0.757713 0.821006 P\n0.654311 0.757713 0.321006 P\n0.459203 0.056388 0.704822 O\n0.040797 0.056388 0.204822 O\n0.619455 0.164757 0.010331 O\n0.579973 0.142533 0.872485 O\n0.437793 0.271497 0.599462 O\n0.036200 0.261114 0.688692 O\n0.880545 0.164757 0.510331 O\n0.920027 0.142533 0.372485 O\n0.062207 0.271497 0.099462 O\n0.463800 0.261114 0.188692 O\n0.016651 0.259237 0.927400 O\n0.483349 0.259237 0.427400 O\n0.499416 0.375879 0.728448 O\n0.000584 0.375879 0.228448 O\n0.559724 0.435344 0.929636 O\n0.940276 0.435344 0.429636 O\n0.059724 0.564656 0.570364 O\n0.440276 0.564656 0.070364 O\n0.999416 0.624121 0.771552 O\n0.500584 0.624121 0.271552 O\n0.516651 0.740763 0.572600 O\n0.983349 0.740763 0.072600 O\n0.536200 0.738886 0.811308 O\n0.937793 0.728503 0.900538 O\n0.079973 0.857467 0.627515 O\n0.119455 0.835243 0.489669 O\n0.963800 0.738886 0.311308 O\n0.562207 0.728503 0.400538 O\n0.420027 0.857467 0.127515 O\n0.380545 0.835243 0.989669 O\n0.959203 0.943612 0.795178 O\n0.540797 0.943612 0.295178 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.988385147041568,
"density_atomic": 0.08185081600489108,
"volume": 684.1715542170485,
"volume_molar": 7.357459649076853,
"formula_full": "Li8 Cr8 P8 O32",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -434.82960453,
"energy_per_atom": -7.764814366607142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -396.85360453,
"band_gap": 0.4737999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0110817,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.564000Z",
"spacegroup": 14
},
{
"id": "mp-757383",
"created_at": "2022-09-04T14:40:19.604167Z",
"structure_string": "Li8 Si8 Bi8 O32\n1.0\n5.355390 0.000000 0.000000\n0.000000 10.575098 0.000000\n0.000000 0.000000 14.877356\nLi Si Bi O\n8 8 8 32\ndirect\n0.051958 0.028412 0.248019 Li\n0.548724 0.212332 0.996963 Li\n0.548724 0.287668 0.496963 Li\n0.051958 0.471588 0.748019 Li\n0.948042 0.528412 0.248019 Li\n0.451276 0.712332 0.996963 Li\n0.451276 0.787668 0.496963 Li\n0.948042 0.971588 0.748019 Li\n0.443769 0.034207 0.625178 Si\n0.068958 0.215569 0.871675 Si\n0.068958 0.284431 0.371675 Si\n0.443769 0.465793 0.125178 Si\n0.556231 0.534207 0.625178 Si\n0.931042 0.715569 0.871675 Si\n0.931042 0.784431 0.371675 Si\n0.556231 0.965793 0.125178 Si\n0.940772 0.032108 0.498612 Bi\n0.556480 0.212228 0.248444 Bi\n0.556480 0.287772 0.748444 Bi\n0.940772 0.467892 0.998612 Bi\n0.059228 0.532108 0.498612 Bi\n0.443520 0.712228 0.248444 Bi\n0.443520 0.787772 0.748444 Bi\n0.059228 0.967892 0.998612 Bi\n0.847442 0.009557 0.136153 O\n0.559429 0.966294 0.532617 O\n0.408909 0.016504 0.216655 O\n0.032983 0.061240 0.862681 O\n0.491943 0.186868 0.612814 O\n0.904226 0.238874 0.460682 O\n0.971921 0.288876 0.779792 O\n0.365933 0.252193 0.884115 O\n0.365933 0.247807 0.384115 O\n0.971921 0.211124 0.279792 O\n0.904226 0.261126 0.960682 O\n0.491943 0.313132 0.112814 O\n0.032983 0.438760 0.362681 O\n0.408909 0.483496 0.716655 O\n0.559429 0.533706 0.032617 O\n0.847442 0.490443 0.636153 O\n0.152558 0.509557 0.136153 O\n0.440571 0.466294 0.532617 O\n0.591091 0.516504 0.216655 O\n0.967017 0.561240 0.862681 O\n0.508057 0.686868 0.612814 O\n0.095774 0.738874 0.460682 O\n0.028079 0.788876 0.779792 O\n0.634067 0.752193 0.884115 O\n0.634067 0.747807 0.384115 O\n0.028079 0.711124 0.279792 O\n0.095774 0.761126 0.960682 O\n0.508057 0.813132 0.112814 O\n0.967017 0.938760 0.362681 O\n0.591091 0.983496 0.716655 O\n0.440571 0.033706 0.032617 O\n0.152558 0.990443 0.636153 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Si",
"Bi",
"O"
],
"chemical_system": "Bi-Li-O-Si",
"density": 4.8561812384998815,
"density_atomic": 0.06646404480810057,
"volume": 842.5608185852508,
"volume_molar": 9.06074972925215,
"formula_full": "Li8 Si8 Bi8 O32",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
"energy": -386.25863632,
"energy_per_atom": -6.897475648571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -364.27463632,
"band_gap": 3.0935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.830000Z",
"spacegroup": 29
},
{
"id": "mp-757382",
"created_at": "2022-09-04T14:43:56.524745Z",
"structure_string": "Li6 Nb2 Ni6 O16\n1.0\n1.676649 -2.561511 -5.010252\n5.104369 -1.531751 2.491028\n-3.563790 -7.412821 2.597477\nLi Nb Ni O\n6 2 6 16\ndirect\n0.500002 0.499992 0.000010 Li\n0.000002 0.999985 0.500014 Li\n0.249968 0.250036 0.750015 Li\n0.749982 0.750033 0.250014 Li\n0.750035 0.250037 0.750015 Li\n0.250023 0.750034 0.250013 Li\n0.999999 0.000163 0.000004 Nb\n0.500000 0.500164 0.499999 Nb\n0.000000 0.499920 0.499976 Ni\n0.749983 0.750013 0.750082 Ni\n0.250022 0.750011 0.750084 Ni\n0.500000 0.999929 0.999989 Ni\n0.249981 0.250014 0.250083 Ni\n0.750025 0.250012 0.250085 Ni\n0.500006 0.500506 0.267782 O\n0.000006 0.000509 0.767783 O\n0.499998 0.499331 0.732201 O\n0.999966 0.999397 0.232219 O\n0.000002 0.487275 0.280190 O\n0.500001 0.987462 0.780243 O\n0.000002 0.512617 0.719717 O\n0.500002 0.012619 0.219716 O\n0.264561 0.225000 0.001395 O\n0.764566 0.724998 0.501391 O\n0.735439 0.224999 0.001392 O\n0.235433 0.724996 0.501388 O\n0.264594 0.774989 0.998602 O\n0.764612 0.274982 0.498549 O\n0.735396 0.774979 0.998550 O\n0.235394 0.274980 0.498546 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Ni",
"O"
],
"chemical_system": "Li-Nb-Ni-O",
"density": 4.6575329572951505,
"density_atomic": 0.10069889245713047,
"volume": 297.9178744470462,
"volume_molar": 5.980344582800398,
"formula_full": "Li6 Nb2 Ni6 O16",
"formula_reduced": "Li3NbNi3O8",
"formula_anonymous": "AB3C3D8",
"energy": -201.55382396,
"energy_per_atom": -6.7184607986666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -175.31582396,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.94e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:20.787000Z",
"spacegroup": 12
},
{
"id": "mp-757381",
"created_at": "2022-09-04T14:41:03.422249Z",
"structure_string": "Li4 Cr4 P4 O16\n1.0\n10.132707 0.000000 0.000000\n0.000000 4.788633 0.000000\n0.000000 0.730611 7.235161\nLi Cr P O\n4 4 4 16\ndirect\n0.309735 0.735416 0.247028 Li\n0.731434 0.342236 0.250710 Li\n0.231434 0.657764 0.749290 Li\n0.809735 0.264584 0.752972 Li\n0.008954 0.825736 0.065567 Cr\n0.082551 0.262641 0.446993 Cr\n0.582551 0.737359 0.553007 Cr\n0.508954 0.174264 0.934433 Cr\n0.206494 0.203363 0.051123 P\n0.901586 0.724731 0.480056 P\n0.401586 0.275269 0.519944 P\n0.706494 0.796637 0.948877 P\n0.347994 0.091338 0.086590 O\n0.200577 0.525273 0.032891 O\n0.634813 0.919349 0.111806 O\n0.131021 0.054592 0.227019 O\n0.903681 0.626405 0.280229 O\n0.274256 0.408387 0.430451 O\n0.900769 0.048585 0.475663 O\n0.525055 0.402266 0.412754 O\n0.025055 0.597734 0.587246 O\n0.400769 0.951415 0.524337 O\n0.774256 0.591613 0.569549 O\n0.403681 0.373595 0.719771 O\n0.631021 0.945408 0.772981 O\n0.134813 0.080651 0.888194 O\n0.700577 0.474727 0.967109 O\n0.847994 0.908662 0.913410 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9119663275007768,
"density_atomic": 0.07975773146933966,
"volume": 351.063144402041,
"volume_molar": 7.550541682990346,
"formula_full": "Li4 Cr4 P4 O16",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
"energy": -217.04739608,
"energy_per_atom": -7.751692717142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.05939608,
"band_gap": 0.7959000000000005,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.000657,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.334000Z",
"spacegroup": 4
},
{
"id": "mp-757380",
"created_at": "2022-09-04T14:46:03.660540Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n4.919920 8.541065 0.000000\n-4.919920 8.541065 0.000000\n0.000000 0.167245 13.900912\nLi V P O\n14 6 16 58\ndirect\n0.089003 0.678978 0.437377 Li\n0.347586 0.333976 0.611752 Li\n0.333976 0.347586 0.111752 Li\n0.678978 0.089003 0.937377 Li\n0.092181 0.233874 0.937702 Li\n0.763386 0.896295 0.559643 Li\n0.233874 0.092181 0.437702 Li\n0.896295 0.763386 0.059643 Li\n0.335900 0.898618 0.057288 Li\n0.329967 0.768296 0.563526 Li\n0.898618 0.335900 0.557288 Li\n0.768296 0.329967 0.063526 Li\n0.042454 0.941371 0.989680 Li\n0.941371 0.042454 0.489680 Li\n0.564254 0.000216 0.750731 V\n0.437541 0.997796 0.251656 V\n0.000216 0.564254 0.250731 V\n0.997796 0.437540 0.751656 V\n0.437050 0.562568 0.752421 V\n0.562568 0.437050 0.252421 V\n0.218228 0.694432 0.159560 P\n0.090168 0.684711 0.658356 P\n0.694432 0.218228 0.659560 P\n0.330993 0.330116 0.870928 P\n0.330116 0.330993 0.370928 P\n0.684711 0.090168 0.158356 P\n0.774304 0.913815 0.344192 P\n0.094861 0.224698 0.155783 P\n0.913815 0.774304 0.844192 P\n0.224698 0.094861 0.655783 P\n0.310247 0.914438 0.840977 P\n0.670188 0.667875 0.627561 P\n0.667875 0.670188 0.127561 P\n0.309715 0.773044 0.346859 P\n0.914438 0.310247 0.340977 P\n0.773044 0.309715 0.846859 P\n0.220987 0.778163 0.438164 O\n0.253555 0.666766 0.654703 O\n0.987788 0.789648 0.934603 O\n0.076572 0.665144 0.157026 O\n0.368923 0.533109 0.162490 O\n0.324443 0.477909 0.829586 O\n0.533109 0.368923 0.662490 O\n0.778163 0.220987 0.938164 O\n0.666766 0.253555 0.154703 O\n0.183435 0.487639 0.333185 O\n0.108609 0.519462 0.673069 O\n0.477909 0.324443 0.329586 O\n0.326513 0.319263 0.978984 O\n0.319263 0.326513 0.478984 O\n0.487639 0.183435 0.833185 O\n0.112970 0.370975 0.169933 O\n0.185312 0.321347 0.829562 O\n0.665144 0.076572 0.657026 O\n0.791588 0.003690 0.251032 O\n0.789648 0.987788 0.434603 O\n0.767222 0.994829 0.070015 O\n0.519462 0.108609 0.173069 O\n0.321347 0.185312 0.329562 O\n0.745312 0.917778 0.837862 O\n0.370975 0.112970 0.669933 O\n0.077905 0.259254 0.652809 O\n0.003690 0.791588 0.751032 O\n0.994829 0.767222 0.570015 O\n0.002012 0.222601 0.431338 O\n0.917778 0.745312 0.337862 O\n0.618250 0.915376 0.335624 O\n0.259254 0.077905 0.152809 O\n0.671837 0.814959 0.668261 O\n0.465302 0.918074 0.826880 O\n0.222601 0.002012 0.931338 O\n0.236225 0.999935 0.568171 O\n0.202528 0.010363 0.749644 O\n0.326641 0.920502 0.340843 O\n0.814959 0.671837 0.168261 O\n0.915376 0.618250 0.835624 O\n0.517956 0.816572 0.177279 O\n0.655903 0.697496 0.021293 O\n0.697496 0.655903 0.521293 O\n0.518920 0.670639 0.662008 O\n0.918074 0.465302 0.326880 O\n0.816572 0.517956 0.677279 O\n0.336214 0.750702 0.839195 O\n0.196294 0.786109 0.259000 O\n0.205601 0.804180 0.079597 O\n0.467103 0.624912 0.334290 O\n0.670639 0.518920 0.162008 O\n0.624912 0.467103 0.834290 O\n0.920502 0.326641 0.840843 O\n0.999935 0.236225 0.068171 O\n0.010363 0.202528 0.249644 O\n0.750702 0.336214 0.339195 O\n0.804180 0.205601 0.579597 O\n0.786109 0.196294 0.759000 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.5959368428560348,
"density_atomic": 0.08046082771083359,
"volume": 1168.270358065723,
"volume_molar": 7.484562278731261,
"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
"formula_anonymous": "A3B7C8D29",
"energy": -707.5211996300001,
"energy_per_atom": -7.526821272659575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -657.47519963,
"band_gap": 0.8511,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:18.436000Z",
"spacegroup": 9
},
{
"id": "mp-757379",
"created_at": "2022-09-04T14:45:00.602634Z",
"structure_string": "La9 Mn9 O30\n1.0\n-5.457280 0.021233 -0.006573\n-2.652316 -4.767080 -0.024851\n-0.215959 3.175094 22.635895\nLa Mn O\n9 9 30\ndirect\n0.747720 0.498634 0.748384 La\n0.953095 0.096681 0.142882 La\n0.547479 0.904271 0.359420 La\n0.651762 0.699146 0.043717 La\n0.346046 0.301635 0.958139 La\n0.043643 0.906192 0.859535 La\n0.445480 0.100363 0.644932 La\n0.156890 0.692423 0.539728 La\n0.247288 0.508609 0.253350 La\n0.694104 0.603683 0.899466 Mn\n0.803808 0.393405 0.596279 Mn\n0.902005 0.199300 0.302446 Mn\n0.600095 0.801444 0.200870 Mn\n0.397834 0.202628 0.800091 Mn\n0.499376 0.001500 0.497288 Mn\n0.096683 0.801780 0.699974 Mn\n0.195198 0.604438 0.401769 Mn\n0.305873 0.396296 0.101280 Mn\n0.877112 0.789827 0.457769 O\n0.811506 0.943858 0.247373 O\n0.785418 0.848033 0.944596 O\n0.005391 0.458076 0.343243 O\n0.900297 0.621785 0.137940 O\n0.816680 0.355217 0.954804 O\n0.576243 0.845986 0.835399 O\n0.965370 0.057446 0.637506 O\n0.634645 0.740554 0.560958 O\n0.771947 0.455627 0.235407 O\n0.617400 0.334795 0.846274 O\n0.476762 0.593599 0.662017 O\n0.398111 0.751377 0.449796 O\n0.297402 0.985003 0.263371 O\n0.659528 0.207148 0.063338 O\n0.340150 0.793215 0.937379 O\n0.705481 0.018936 0.737216 O\n0.583452 0.250902 0.555546 O\n0.524156 0.402823 0.337986 O\n0.384430 0.668264 0.153586 O\n0.225183 0.548359 0.764316 O\n0.367790 0.264740 0.442341 O\n0.422833 0.152981 0.164772 O\n0.047764 0.912983 0.353865 O\n0.183383 0.644722 0.045834 O\n0.097911 0.381365 0.862859 O\n0.995383 0.544195 0.652720 O\n0.213462 0.154297 0.055646 O\n0.188137 0.065123 0.750563 O\n0.142147 0.196183 0.546026 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.263276418347165,
"density_atomic": 0.0813854807152417,
"volume": 589.7857895310148,
"volume_molar": 7.3995271725073035,
"formula_full": "La9 Mn9 O30",
"formula_reduced": "La3Mn3O10",
"formula_anonymous": "A3B3C10",
"energy": -412.3006377100001,
"energy_per_atom": -8.589596618958335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.67863771,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9981839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.049000Z",
"spacegroup": 1
},
{
"id": "mp-757376",
"created_at": "2022-09-04T14:45:07.691657Z",
"structure_string": "K2 Al22 O34\n1.0\n2.837528 -4.886808 0.000000\n2.837528 4.886808 0.000000\n0.000000 0.000000 22.955696\nK Al O\n2 22 34\ndirect\n0.394834 0.605166 0.250000 K\n0.605166 0.394834 0.750000 K\n0.832916 0.670389 0.106362 Al\n0.832916 0.670389 0.393638 Al\n0.165269 0.834731 0.525334 Al\n0.167444 0.832556 0.674758 Al\n0.500000 0.500000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.167444 0.832556 0.825242 Al\n0.165269 0.834731 0.974666 Al\n0.329041 0.670959 0.104314 Al\n0.329041 0.670959 0.395686 Al\n0.329611 0.167084 0.106362 Al\n0.329611 0.167084 0.393638 Al\n0.670389 0.832916 0.893638 Al\n0.670389 0.832916 0.606362 Al\n0.670959 0.329041 0.895686 Al\n0.832556 0.167444 0.174758 Al\n0.834731 0.165269 0.025334 Al\n0.832556 0.167444 0.325242 Al\n0.834731 0.165269 0.474666 Al\n0.670959 0.329041 0.604314 Al\n0.167084 0.329611 0.606362 Al\n0.167084 0.329611 0.893638 Al\n0.810159 0.654652 0.549080 O\n0.810159 0.654652 0.950920 O\n0.001275 0.506815 0.355600 O\n0.001275 0.506815 0.144400 O\n0.163029 0.836971 0.750000 O\n0.341940 0.658060 0.950050 O\n0.496794 0.503206 0.140778 O\n0.503206 0.496794 0.859222 O\n0.503206 0.496794 0.640778 O\n0.496794 0.503206 0.359222 O\n0.164313 0.835687 0.054565 O\n0.164313 0.835687 0.445435 O\n0.341940 0.658060 0.549950 O\n0.997216 0.002784 0.143118 O\n0.997216 0.002784 0.356882 O\n0.654652 0.810159 0.049080 O\n0.654652 0.810159 0.450920 O\n0.493185 0.998725 0.144400 O\n0.493185 0.998725 0.355600 O\n0.506815 0.001275 0.644400 O\n0.506815 0.001275 0.855600 O\n0.345348 0.189841 0.549080 O\n0.345348 0.189841 0.950920 O\n0.002784 0.997216 0.856882 O\n0.835687 0.164313 0.945435 O\n0.658060 0.341940 0.049950 O\n0.658060 0.341940 0.450050 O\n0.002784 0.997216 0.643118 O\n0.835687 0.164313 0.554565 O\n0.836971 0.163029 0.250000 O\n0.998725 0.493185 0.644400 O\n0.998725 0.493185 0.855600 O\n0.189841 0.345348 0.049080 O\n0.189841 0.345348 0.450920 O\n",
"nsites": 58,
"nelements": 3,
"elements": [
"K",
"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 3.1711343745302134,
"density_atomic": 0.09110497666106772,
"volume": 636.6282296056544,
"volume_molar": 6.610111742198018,
"formula_full": "K2 Al22 O34",
"formula_reduced": "KAl11O17",
"formula_anonymous": "AB11C17",
"energy": -448.14824854,
"energy_per_atom": -7.726693940344828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -424.79024854,
"band_gap": 4.587400000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.011599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.533000Z",
"spacegroup": 63
},
{
"id": "mp-757375",
"created_at": "2022-09-04T14:47:05.097753Z",
"structure_string": "Ti4 Sn6 O20\n1.0\n3.363517 -3.368695 0.000000\n3.363517 3.368695 0.000000\n0.000000 0.000000 15.722667\nTi Sn O\n4 6 20\ndirect\n0.000000 0.000000 0.995940 Ti\n0.000000 0.000000 0.597008 Ti\n0.000000 0.000000 0.403490 Ti\n0.500000 0.500000 0.903127 Ti\n0.000000 0.000000 0.801263 Sn\n0.000000 0.000000 0.199961 Sn\n0.500000 0.500000 0.301956 Sn\n0.500000 0.500000 0.500783 Sn\n0.500000 0.500000 0.700504 Sn\n0.500000 0.500000 0.095606 Sn\n0.814343 0.185657 0.500404 O\n0.801655 0.198345 0.905381 O\n0.809939 0.190061 0.695662 O\n0.809951 0.190049 0.305778 O\n0.809948 0.190052 0.094057 O\n0.301300 0.301300 0.993221 O\n0.309609 0.309609 0.805233 O\n0.306091 0.306091 0.199081 O\n0.296812 0.296812 0.599433 O\n0.296765 0.296765 0.401931 O\n0.698700 0.698700 0.993221 O\n0.690391 0.690391 0.805233 O\n0.703188 0.703188 0.599433 O\n0.703235 0.703235 0.401931 O\n0.693909 0.693909 0.199081 O\n0.185657 0.814343 0.500404 O\n0.198345 0.801655 0.905381 O\n0.190061 0.809939 0.695662 O\n0.190049 0.809951 0.305778 O\n0.190052 0.809948 0.094057 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Ti",
"Sn",
"O"
],
"chemical_system": "O-Sn-Ti",
"density": 5.703194789286858,
"density_atomic": 0.0841995409424729,
"volume": 356.29647934181384,
"volume_molar": 7.1522251696294505,
"formula_full": "Ti4 Sn6 O20",
"formula_reduced": "Ti2Sn3O10",
"formula_anonymous": "A2B3C10",
"energy": -233.31377595,
"energy_per_atom": -7.777125865,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -219.57377595,
"band_gap": 1.7265999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.162000Z",
"spacegroup": 35
},
{
"id": "mp-757374",
"created_at": "2022-09-04T14:40:04.607200Z",
"structure_string": "Li1 Ti3 V1 P6 O24\n1.0\n7.645311 -4.301579 0.000000\n7.645311 4.301579 0.000000\n5.225059 0.000000 7.046498\nLi Ti V P O\n1 3 1 6 24\ndirect\n0.001324 0.001324 0.001324 Li\n0.144694 0.144694 0.144694 Ti\n0.360852 0.360852 0.360852 Ti\n0.638978 0.638978 0.638978 Ti\n0.855206 0.855206 0.855206 V\n0.750747 0.032542 0.463142 P\n0.032542 0.463142 0.750747 P\n0.463142 0.750747 0.032542 P\n0.538762 0.246465 0.966808 P\n0.966808 0.538762 0.246465 P\n0.246465 0.966808 0.538762 P\n0.273734 0.139523 0.510089 O\n0.510089 0.273734 0.139523 O\n0.923226 0.059007 0.279859 O\n0.139523 0.510089 0.273734 O\n0.577019 0.213295 0.445175 O\n0.789196 0.997013 0.637402 O\n0.059007 0.279859 0.923226 O\n0.213295 0.445175 0.577019 O\n0.445175 0.577019 0.213295 O\n0.368909 0.211361 0.996688 O\n0.724598 0.071148 0.937250 O\n0.996688 0.368909 0.211361 O\n0.997013 0.637402 0.789196 O\n0.279859 0.923226 0.059007 O\n0.637402 0.789196 0.997013 O\n0.566214 0.417592 0.784963 O\n0.784963 0.566214 0.417592 O\n0.937250 0.724598 0.071148 O\n0.211361 0.996688 0.368909 O\n0.417592 0.784963 0.566214 O\n0.860813 0.496859 0.719547 O\n0.071148 0.937250 0.724598 O\n0.496859 0.719547 0.860813 O\n0.719547 0.860813 0.496859 O\n",
"nsites": 35,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti-V",
"density": 2.763456370981318,
"density_atomic": 0.07551646566515045,
"volume": 463.47508045721344,
"volume_molar": 7.97460620933047,
"formula_full": "Li1 Ti3 V1 P6 O24",
"formula_reduced": "LiTi3V(PO4)6",
"formula_anonymous": "ABC3D6E24",
"energy": -286.86927295999993,
"energy_per_atom": -8.196264941714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.68127296,
"band_gap": 1.2412999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006472,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.683000Z",
"spacegroup": 146
},
{
"id": "mp-757373",
"created_at": "2022-09-04T14:43:12.777398Z",
"structure_string": "Li14 V6 P16 O58\n1.0\n9.821759 0.000000 0.000000\n4.905429 8.516107 0.000000\n0.021784 0.037023 13.900829\nLi V P O\n14 6 16 58\ndirect\n0.672007 0.231685 0.935888 Li\n0.665085 0.096324 0.436241 Li\n0.235385 0.666748 0.438058 Li\n0.340022 0.334036 0.115072 Li\n0.092045 0.673222 0.937329 Li\n0.235575 0.095106 0.937863 Li\n0.894090 0.762244 0.559738 Li\n0.099519 0.239740 0.441096 Li\n0.900586 0.331694 0.058447 Li\n0.764035 0.334831 0.563153 Li\n0.335472 0.900430 0.561396 Li\n0.333200 0.765405 0.062301 Li\n0.963238 0.982134 0.005830 Li\n0.001293 0.999713 0.499471 Li\n0.999482 0.566337 0.751898 V\n0.999527 0.438314 0.249672 V\n0.566583 0.995640 0.246649 V\n0.437278 0.998640 0.749696 V\n0.565113 0.434205 0.750123 V\n0.438158 0.563466 0.253715 V\n0.685895 0.221819 0.157260 P\n0.689299 0.082488 0.654404 P\n0.222680 0.689840 0.657636 P\n0.330782 0.332351 0.873595 P\n0.332242 0.328747 0.370988 P\n0.090688 0.688085 0.154827 P\n0.913839 0.775477 0.340832 P\n0.223859 0.090193 0.157503 P\n0.778220 0.914118 0.841259 P\n0.088956 0.226839 0.658116 P\n0.916246 0.311812 0.843535 P\n0.667719 0.668751 0.628853 P\n0.669361 0.665843 0.128344 P\n0.777125 0.310359 0.343966 P\n0.310160 0.917715 0.344905 P\n0.311860 0.775456 0.842222 P\n0.785392 0.212987 0.431989 O\n0.666879 0.247748 0.655579 O\n0.795081 0.006665 0.921567 O\n0.665146 0.077683 0.159804 O\n0.523640 0.370623 0.164739 O\n0.486303 0.322150 0.840094 O\n0.375491 0.536140 0.665393 O\n0.217336 0.786762 0.931588 O\n0.255319 0.668405 0.158587 O\n0.485750 0.186876 0.327421 O\n0.531527 0.086231 0.671599 O\n0.322971 0.484696 0.337425 O\n0.318163 0.333561 0.982128 O\n0.323368 0.315031 0.477570 O\n0.188063 0.489689 0.833207 O\n0.371836 0.107524 0.170053 O\n0.319985 0.190213 0.831743 O\n0.077444 0.665647 0.660537 O\n0.998315 0.794904 0.246637 O\n0.002451 0.778412 0.429726 O\n0.006354 0.771586 0.064349 O\n0.105190 0.523682 0.168645 O\n0.186360 0.324755 0.323264 O\n0.918677 0.743464 0.842750 O\n0.089113 0.381130 0.669934 O\n0.256722 0.082477 0.656997 O\n0.802654 0.987102 0.742151 O\n0.771236 0.995615 0.563009 O\n0.218928 0.009039 0.433440 O\n0.747168 0.918526 0.341247 O\n0.913337 0.619905 0.331245 O\n0.077625 0.255206 0.154483 O\n0.809243 0.680652 0.673097 O\n0.912224 0.469605 0.827755 O\n0.006382 0.228162 0.933377 O\n0.999713 0.222850 0.569717 O\n0.005029 0.202995 0.751547 O\n0.923234 0.330526 0.342203 O\n0.667518 0.812466 0.176061 O\n0.620069 0.920403 0.834291 O\n0.818104 0.515687 0.174502 O\n0.687077 0.657284 0.021925 O\n0.666527 0.685049 0.521699 O\n0.678782 0.512749 0.663291 O\n0.464630 0.918580 0.331840 O\n0.510334 0.811475 0.671699 O\n0.751378 0.333244 0.843957 O\n0.792162 0.208068 0.249357 O\n0.779681 0.218190 0.068581 O\n0.625298 0.466587 0.336938 O\n0.519137 0.668710 0.164845 O\n0.466148 0.624019 0.833154 O\n0.335576 0.921091 0.838212 O\n0.233125 0.996533 0.069170 O\n0.203431 0.004918 0.250697 O\n0.331808 0.752975 0.346719 O\n0.209526 0.787274 0.568663 O\n0.201180 0.798109 0.750192 O\n",
"nsites": 94,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.6083531800999897,
"density_atomic": 0.08084567096098227,
"volume": 1162.7091331255851,
"volume_molar": 7.448934109170056,
"formula_full": "Li14 V6 P16 O58",
"formula_reduced": "Li7V3P8O29",
"formula_anonymous": "A3B7C8D29",
"energy": -706.8914040100001,
"energy_per_atom": -7.5201213192553205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -656.84540401,
"band_gap": 1.0528,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996823,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.397000Z",
"spacegroup": 1
}
]
}