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=-formation_energy_per_atom&page=10401",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formation_energy_per_atom&page=10399",
"results": [
{
"id": "mp-768663",
"created_at": "2022-09-04T14:48:04.447397Z",
"structure_string": "Na6 Si2 Bi2 C2 O14\n1.0\n7.192015 0.000000 0.000000\n0.000000 5.242784 0.000000\n0.000000 0.116182 9.473771\nNa Si Bi C O\n6 2 2 2 14\ndirect\n0.250000 0.768717 0.912855 Na\n0.011766 0.246057 0.746788 Na\n0.488234 0.246057 0.746788 Na\n0.511766 0.753943 0.253212 Na\n0.988234 0.753943 0.253212 Na\n0.750000 0.231283 0.087145 Na\n0.250000 0.708515 0.595252 Si\n0.750000 0.291485 0.404748 Si\n0.750000 0.771014 0.633128 Bi\n0.250000 0.228986 0.366872 Bi\n0.750000 0.730503 0.947578 C\n0.250000 0.269497 0.052422 C\n0.250000 0.278710 0.915931 O\n0.750000 0.951985 0.881986 O\n0.750000 0.519783 0.875388 O\n0.067779 0.805158 0.685109 O\n0.432221 0.805158 0.685109 O\n0.250000 0.392618 0.589874 O\n0.750000 0.189614 0.573114 O\n0.250000 0.810386 0.426886 O\n0.750000 0.607382 0.410126 O\n0.567779 0.194842 0.314891 O\n0.932221 0.194842 0.314891 O\n0.250000 0.480217 0.124612 O\n0.250000 0.048015 0.118014 O\n0.750000 0.721290 0.084069 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Na",
"Si",
"Bi",
"C",
"O"
],
"chemical_system": "Bi-C-Na-O-Si",
"density": 3.9981053944471703,
"density_atomic": 0.07278433448771729,
"volume": 357.2197256868183,
"volume_molar": 8.27395180897926,
"formula_full": "Na6 Si2 Bi2 C2 O14",
"formula_reduced": "Na3SiBiCO7",
"formula_anonymous": "ABCD3E7",
"energy": -173.78114517999998,
"energy_per_atom": -6.683890199230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.16314518,
"band_gap": 3.2499,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0052847,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.426000Z",
"spacegroup": 11
},
{
"id": "mp-1220955",
"created_at": "2022-09-04T14:48:04.450389Z",
"structure_string": "Na1 Sr2 Fe6 As6\n1.0\n2.757951 8.130838 0.000000\n-2.757951 8.130838 0.000000\n0.000000 2.323298 6.089206\nNa Sr Fe As\n1 2 6 6\ndirect\n0.000000 0.000000 0.000000 Na\n0.662985 0.662985 0.674693 Sr\n0.337015 0.337015 0.325307 Sr\n0.083324 0.583227 0.831764 Fe\n0.416773 0.916676 0.168236 Fe\n0.750296 0.249704 0.500000 Fe\n0.249704 0.750296 0.500000 Fe\n0.583227 0.083324 0.831764 Fe\n0.916676 0.416773 0.168236 Fe\n0.880236 0.880236 0.525646 As\n0.214779 0.214779 0.861318 As\n0.549086 0.549086 0.189643 As\n0.450914 0.450914 0.810357 As\n0.785221 0.785221 0.138682 As\n0.119764 0.119764 0.474354 As\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Sr",
"Fe",
"As"
],
"chemical_system": "As-Fe-Na-Sr",
"density": 5.976056665311276,
"density_atomic": 0.05492609739629904,
"volume": 273.09422498694965,
"volume_molar": 10.96407909076347,
"formula_full": "Na1 Sr2 Fe6 As6",
"formula_reduced": "NaSr2(FeAs)6",
"formula_anonymous": "AB2C6D6",
"energy": -89.99297216,
"energy_per_atom": -5.999531477333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.99297216,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.003501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.968000Z",
"spacegroup": 12
},
{
"id": "mp-1194880",
"created_at": "2022-09-04T14:48:04.452601Z",
"structure_string": "W20 I64\n1.0\n10.759334 0.000000 0.000000\n0.000000 10.822715 0.000000\n0.000000 0.000000 30.270087\nW I\n20 64\ndirect\n0.579525 0.324795 0.623482 W\n0.079525 0.675205 0.376518 W\n0.079525 0.824795 0.876518 W\n0.579525 0.175205 0.123482 W\n0.757428 0.167880 0.596079 W\n0.257428 0.832120 0.403921 W\n0.257428 0.667880 0.903921 W\n0.757428 0.332120 0.096079 W\n0.760284 0.256662 0.678595 W\n0.260284 0.743338 0.321405 W\n0.260284 0.756662 0.821405 W\n0.760284 0.243338 0.178595 W\n0.756437 0.485678 0.647639 W\n0.256437 0.514322 0.352361 W\n0.256437 0.985678 0.852361 W\n0.756437 0.014322 0.147639 W\n0.755697 0.399545 0.566073 W\n0.255697 0.600455 0.433927 W\n0.255697 0.899545 0.933927 W\n0.755697 0.100455 0.066073 W\n0.576419 0.079843 0.655703 I\n0.076419 0.920157 0.344297 I\n0.076419 0.579843 0.844297 I\n0.576419 0.420157 0.155703 I\n0.576035 0.422506 0.709992 I\n0.076035 0.577494 0.290008 I\n0.076035 0.922506 0.790008 I\n0.576035 0.077494 0.209992 I\n0.565321 0.568042 0.591012 I\n0.065321 0.431958 0.408988 I\n0.065321 0.068042 0.908988 I\n0.565321 0.931958 0.091012 I\n0.567771 0.236547 0.536395 I\n0.067771 0.763453 0.463605 I\n0.067771 0.736547 0.963605 I\n0.567771 0.263453 0.036395 I\n0.945087 0.093013 0.652823 I\n0.445087 0.906987 0.347177 I\n0.445087 0.593013 0.847177 I\n0.945087 0.406987 0.152823 I\n0.944962 0.419583 0.704978 I\n0.444962 0.580417 0.295022 I\n0.444962 0.919583 0.795022 I\n0.944962 0.080417 0.204978 I\n0.942475 0.562723 0.590834 I\n0.442475 0.437277 0.409166 I\n0.442475 0.062723 0.909166 I\n0.942475 0.937277 0.090834 I\n0.945638 0.243244 0.540592 I\n0.445638 0.756756 0.459408 I\n0.445638 0.743244 0.959408 I\n0.945638 0.256756 0.040592 I\n0.309577 0.313287 0.627424 I\n0.809577 0.686713 0.372576 I\n0.809577 0.813287 0.872576 I\n0.309577 0.186713 0.127424 I\n0.757826 0.936010 0.553364 I\n0.257826 0.063990 0.446636 I\n0.257826 0.436010 0.946636 I\n0.757826 0.563990 0.053364 I\n0.764429 0.150219 0.764518 I\n0.264429 0.849781 0.235482 I\n0.264429 0.650219 0.735482 I\n0.764429 0.349781 0.264518 I\n0.760375 0.733112 0.681009 I\n0.260375 0.266888 0.318991 I\n0.260375 0.233112 0.818991 I\n0.760375 0.766888 0.181009 I\n0.756785 0.509656 0.482413 I\n0.256785 0.490344 0.517587 I\n0.256785 0.009656 0.017587 I\n0.756785 0.990344 0.982413 I\n0.274819 0.245189 0.721473 I\n0.774819 0.754811 0.278527 I\n0.774819 0.745189 0.778527 I\n0.274819 0.254811 0.221473 I\n0.762390 0.321843 0.854997 I\n0.262390 0.678157 0.145003 I\n0.262390 0.821843 0.645003 I\n0.762390 0.178157 0.354997 I\n0.760610 0.057808 0.437731 I\n0.260610 0.942192 0.562269 I\n0.260610 0.557808 0.062269 I\n0.760610 0.442192 0.937731 I\n",
"nsites": 84,
"nelements": 2,
"elements": [
"W",
"I"
],
"chemical_system": "I-W",
"density": 5.558370131342875,
"density_atomic": 0.023831095406602325,
"volume": 3524.806500364565,
"volume_molar": 25.27009630590286,
"formula_full": "W20 I64",
"formula_reduced": "W5I16",
"formula_anonymous": "A5B16",
"energy": -393.40886124,
"energy_per_atom": -4.683438824285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -369.15286124,
"band_gap": 0.8664999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.039806,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.300000Z",
"spacegroup": 33
},
{
"id": "mp-1046696",
"created_at": "2022-09-04T14:48:04.466368Z",
"structure_string": "Sr4 Y2 Al2 Cr4 O14\n1.0\n0.000007 0.000001 5.569997\n11.316936 2.868606 2.785013\n0.000000 5.737211 0.000001\nSr Y Al Cr O\n4 2 2 4 14\ndirect\n0.165688 0.687833 0.180828 Sr\n0.853523 0.312155 0.819188 Sr\n0.353532 0.312160 0.368659 Sr\n0.665693 0.687840 0.631338 Sr\n0.509999 0.999994 0.500002 Y\n0.009964 0.999996 0.000007 Y\n0.244131 0.500002 0.824989 Al\n0.744153 0.499995 0.175018 Al\n0.941501 0.152420 0.422023 Cr\n0.093909 0.847645 0.577941 Cr\n0.593916 0.847595 0.074494 Cr\n0.441495 0.152377 0.925530 Cr\n0.431170 0.499994 0.084763 O\n0.931166 0.499997 0.915236 O\n0.295812 0.871217 0.278568 O\n0.167032 0.128773 0.721433 O\n0.667029 0.128780 0.649777 O\n0.795808 0.871216 0.350210 O\n0.880320 0.859885 0.860937 O\n0.740217 0.140113 0.139068 O\n0.240211 0.140113 0.220782 O\n0.380314 0.859884 0.779216 O\n0.229939 0.636781 0.619739 O\n0.866776 0.363220 0.380268 O\n0.366777 0.363224 0.756545 O\n0.729927 0.636779 0.243452 O\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Al",
"Cr",
"O"
],
"chemical_system": "Al-Cr-O-Sr-Y",
"density": 4.656947838062149,
"density_atomic": 0.07189336952261345,
"volume": 361.64670222922183,
"volume_molar": 8.37648979313146,
"formula_full": "Sr4 Y2 Al2 Cr4 O14",
"formula_reduced": "Sr2YAlCr2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -212.76159255,
"energy_per_atom": -8.183138175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.14759255,
"band_gap": 1.3326000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.782000Z",
"spacegroup": 46
},
{
"id": "mp-1114111",
"created_at": "2022-09-04T14:48:04.579487Z",
"structure_string": "Rb2 Sc1 Tl1 Br6\n1.0\n0.000000 5.842244 5.842244\n5.842244 0.000000 5.842244\n5.842244 5.842244 0.000000\nRb Sc Tl Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Tl\n0.772146 0.227854 0.227854 Br\n0.227854 0.227854 0.772146 Br\n0.227854 0.772146 0.772146 Br\n0.227854 0.772146 0.227854 Br\n0.772146 0.227854 0.772146 Br\n0.772146 0.772146 0.227854 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Sc",
"Tl",
"Br"
],
"chemical_system": "Br-Rb-Sc-Tl",
"density": 3.746081098530271,
"density_atomic": 0.025074421996147723,
"volume": 398.81278226618093,
"volume_molar": 24.01706711694174,
"formula_full": "Rb2 Sc1 Tl1 Br6",
"formula_reduced": "Rb2ScTlBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.35839267,
"energy_per_atom": -3.935839267,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.15439267,
"band_gap": 3.0758,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0154584,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.860000Z",
"spacegroup": 225
},
{
"id": "mp-1239185",
"created_at": "2022-09-04T14:48:04.466036Z",
"structure_string": "K8 V8 P8 O32 F8\n1.0\n6.498200 0.000000 0.000000\n0.000000 10.838002 0.000000\n0.000000 0.000000 13.041204\nK V P O F\n8 8 8 32 8\ndirect\n0.224445 0.800925 0.621644 K\n0.724445 0.300925 0.878356 K\n0.275555 0.800925 0.121644 K\n0.775555 0.300925 0.378356 K\n0.701472 0.060011 0.103252 K\n0.298528 0.560011 0.896748 K\n0.798528 0.060011 0.603252 K\n0.201472 0.560011 0.396748 K\n0.494700 0.003153 0.384466 V\n0.505300 0.503153 0.615534 V\n0.005300 0.003153 0.884466 V\n0.994700 0.503153 0.115534 V\n0.249535 0.252143 0.246663 V\n0.750465 0.752143 0.753337 V\n0.250465 0.252143 0.746663 V\n0.749535 0.752143 0.253337 V\n0.333933 0.254162 0.498761 P\n0.666067 0.754162 0.501239 P\n0.166067 0.254162 0.998761 P\n0.833933 0.754162 0.001239 P\n0.497625 0.504189 0.180450 P\n0.502375 0.004189 0.819550 P\n0.002375 0.504189 0.680450 P\n0.997625 0.004189 0.319550 P\n0.485390 0.144010 0.483663 O\n0.514610 0.644010 0.516337 O\n0.014610 0.144010 0.983663 O\n0.985390 0.644010 0.016337 O\n0.472785 0.370566 0.510186 O\n0.527215 0.870566 0.489814 O\n0.027215 0.370566 0.010186 O\n0.972785 0.870566 0.989814 O\n0.196714 0.272837 0.402411 O\n0.803286 0.772837 0.597589 O\n0.303286 0.272837 0.902411 O\n0.696714 0.772837 0.097589 O\n0.197857 0.231675 0.594146 O\n0.802143 0.731675 0.405854 O\n0.302143 0.231675 0.094146 O\n0.697857 0.731675 0.905854 O\n0.308360 0.530286 0.111154 O\n0.691640 0.030286 0.888846 O\n0.191640 0.530286 0.611154 O\n0.808360 0.030286 0.388846 O\n0.686346 0.478163 0.112181 O\n0.313654 0.978163 0.887819 O\n0.813654 0.478163 0.612181 O\n0.186346 0.978163 0.387819 O\n0.533401 0.619315 0.250929 O\n0.466599 0.119315 0.749071 O\n0.966599 0.619315 0.750929 O\n0.033401 0.119315 0.249071 O\n0.453820 0.392791 0.253270 O\n0.546180 0.892791 0.746730 O\n0.046180 0.392791 0.753270 O\n0.953820 0.892791 0.246730 O\n0.523623 0.881009 0.269005 F\n0.476377 0.381009 0.730995 F\n0.976377 0.881009 0.769005 F\n0.023623 0.381009 0.230995 F\n0.480033 0.129936 0.269697 F\n0.519967 0.629936 0.730303 F\n0.019967 0.129936 0.769697 F\n0.980033 0.629936 0.230303 F\n",
"nsites": 64,
"nelements": 5,
"elements": [
"K",
"V",
"P",
"O",
"F"
],
"chemical_system": "F-K-O-P-V",
"density": 2.9507310421476927,
"density_atomic": 0.06968190013810482,
"volume": 918.4594546525901,
"volume_molar": 8.642331434798024,
"formula_full": "K8 V8 P8 O32 F8",
"formula_reduced": "KVPO4F",
"formula_anonymous": "ABCDE4",
"energy": -480.93055096,
"energy_per_atom": -7.51453985875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -441.65055096,
"band_gap": 2.3034,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.864000Z",
"spacegroup": 33
},
{
"id": "mp-510529",
"created_at": "2022-09-04T14:48:04.467868Z",
"structure_string": "Li4 Cr4 Si8 O24\n1.0\n8.738086 0.000000 0.000000\n0.000000 5.332476 0.000000\n0.000000 1.967308 9.102391\nLi Cr Si O\n4 4 8 24\ndirect\n0.008222 0.489699 0.747853 Li\n0.508222 0.010301 0.252147 Li\n0.991778 0.510301 0.252147 Li\n0.491778 0.989699 0.747853 Li\n0.656330 0.486384 0.750280 Cr\n0.843670 0.986384 0.750280 Cr\n0.343670 0.513616 0.249720 Cr\n0.156330 0.013616 0.249720 Cr\n0.659943 0.275860 0.450591 Si\n0.659595 0.703757 0.049369 Si\n0.159595 0.796243 0.950631 Si\n0.340405 0.296243 0.950631 Si\n0.840405 0.203757 0.049369 Si\n0.159943 0.224140 0.549409 Si\n0.340057 0.724140 0.549409 Si\n0.840057 0.775860 0.450591 Si\n0.267510 0.969881 0.608410 O\n0.166395 0.294655 0.366707 O\n0.666395 0.205345 0.633293 O\n0.833605 0.705345 0.633293 O\n0.333605 0.794655 0.366707 O\n0.664391 0.770340 0.866230 O\n0.164391 0.729660 0.133770 O\n0.335609 0.229660 0.133770 O\n0.835609 0.270340 0.866230 O\n0.990378 0.195051 0.617706 O\n0.490378 0.304949 0.382294 O\n0.009622 0.804949 0.382294 O\n0.727726 0.412173 0.104690 O\n0.227726 0.087827 0.895310 O\n0.272274 0.587827 0.895310 O\n0.772274 0.912173 0.104690 O\n0.509622 0.695051 0.617706 O\n0.767510 0.530119 0.391590 O\n0.494806 0.728697 0.123182 O\n0.232490 0.469881 0.608410 O\n0.005194 0.228697 0.123182 O\n0.505194 0.271303 0.876818 O\n0.994806 0.771303 0.876818 O\n0.732490 0.030119 0.391590 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.306022984595002,
"density_atomic": 0.09431033339368253,
"volume": 424.13167847712685,
"volume_molar": 6.3854516714108005,
"formula_full": "Li4 Cr4 Si8 O24",
"formula_reduced": "LiCr(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -325.40006993,
"energy_per_atom": -8.13500174825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.91606993,
"band_gap": 1.3167,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0001246,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.849000Z",
"spacegroup": 14
},
{
"id": "mp-1185816",
"created_at": "2022-09-04T14:48:04.502735Z",
"structure_string": "Mg5 Pd1\n1.0\n2.671538 -4.627239 0.000000\n2.671538 4.627239 0.000000\n0.000000 0.000000 4.816268\nMg Pd\n5 1\ndirect\n0.315007 0.000000 0.500000 Mg\n0.684993 0.684993 0.500000 Mg\n0.000000 0.315007 0.500000 Mg\n0.333333 0.666667 0.000000 Mg\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 3.1787417011717056,
"density_atomic": 0.050388023349720035,
"volume": 119.07591528956726,
"volume_molar": 11.951532049993505,
"formula_full": "Mg5 Pd1",
"formula_reduced": "Mg5Pd",
"formula_anonymous": "AB5",
"energy": -14.63060058,
"energy_per_atom": -2.43843343,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.63060058,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.465000Z",
"spacegroup": 189
},
{
"id": "mp-1044938",
"created_at": "2022-09-04T14:48:04.506949Z",
"structure_string": "La2 Mg2 Cr2 W2 O12\n1.0\n5.652789 0.000000 0.000000\n0.000000 5.456142 0.000000\n0.000000 5.294038 7.819109\nLa Mg Cr W O\n2 2 2 2 12\ndirect\n0.292021 0.766854 0.246052 La\n0.707979 0.766854 0.746052 La\n0.801596 0.224482 0.250244 Mg\n0.198404 0.224482 0.750244 Mg\n0.250428 0.999816 0.500659 Cr\n0.749572 0.999816 0.000659 Cr\n0.247021 0.500801 0.997692 W\n0.752979 0.500801 0.497692 W\n0.802039 0.338560 0.752247 O\n0.024267 0.142726 0.065214 O\n0.035080 0.771413 0.443807 O\n0.558359 0.253330 0.060553 O\n0.557229 0.887475 0.434384 O\n0.275929 0.614541 0.749148 O\n0.197961 0.338560 0.252247 O\n0.975733 0.142726 0.565214 O\n0.964920 0.771413 0.943807 O\n0.441641 0.253330 0.560553 O\n0.442771 0.887475 0.934384 O\n0.724071 0.614541 0.249148 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Mg",
"Cr",
"W",
"O"
],
"chemical_system": "Cr-La-Mg-O-W",
"density": 6.817360873610734,
"density_atomic": 0.08293241050729026,
"volume": 241.16023973814046,
"volume_molar": 7.261504547092136,
"formula_full": "La2 Mg2 Cr2 W2 O12",
"formula_reduced": "LaMgCrWO6",
"formula_anonymous": "ABCDE6",
"energy": -172.05445106,
"energy_per_atom": -8.602722553,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.93645106,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.000111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.032000Z",
"spacegroup": 7
},
{
"id": "mp-582080",
"created_at": "2022-09-04T14:48:04.514947Z",
"structure_string": "Cs12 La4 Cl24\n1.0\n4.200891 13.860541 0.000000\n-4.200891 13.860541 0.000000\n0.000000 2.367552 13.545522\nCs La Cl\n12 4 24\ndirect\n0.649443 0.024381 0.803119 Cs\n0.533250 0.162214 0.144830 Cs\n0.466750 0.837786 0.855170 Cs\n0.975619 0.350557 0.696881 Cs\n0.309220 0.787092 0.570531 Cs\n0.350557 0.975619 0.196881 Cs\n0.837786 0.466750 0.355170 Cs\n0.024381 0.649443 0.303119 Cs\n0.690780 0.212908 0.429469 Cs\n0.212908 0.690780 0.929469 Cs\n0.787092 0.309220 0.070531 Cs\n0.162214 0.533250 0.644830 Cs\n0.207773 0.792227 0.250000 La\n0.500000 0.000000 0.500000 La\n0.792227 0.207773 0.750000 La\n0.000000 0.500000 0.000000 La\n0.273232 0.387463 0.920671 Cl\n0.387463 0.273232 0.420671 Cl\n0.020866 0.099508 0.297391 Cl\n0.861426 0.635354 0.813701 Cl\n0.612537 0.726768 0.579329 Cl\n0.099508 0.020866 0.797391 Cl\n0.154372 0.206391 0.969787 Cl\n0.845628 0.793609 0.030213 Cl\n0.732846 0.151607 0.935278 Cl\n0.635354 0.861426 0.313701 Cl\n0.848393 0.267154 0.564722 Cl\n0.615411 0.496600 0.825078 Cl\n0.384589 0.503400 0.174922 Cl\n0.979134 0.900492 0.702609 Cl\n0.793609 0.845628 0.530213 Cl\n0.900492 0.979134 0.202609 Cl\n0.496600 0.615411 0.325078 Cl\n0.267154 0.848393 0.064722 Cl\n0.726768 0.612537 0.079329 Cl\n0.151607 0.732846 0.435278 Cl\n0.503400 0.384589 0.674922 Cl\n0.138574 0.364646 0.186299 Cl\n0.364646 0.138574 0.686299 Cl\n0.206391 0.154372 0.469787 Cl\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cs",
"La",
"Cl"
],
"chemical_system": "Cl-Cs-La",
"density": 3.1595101164320365,
"density_atomic": 0.025357863209010047,
"volume": 1577.4199770029272,
"volume_molar": 23.74861284786898,
"formula_full": "Cs12 La4 Cl24",
"formula_reduced": "Cs3LaCl6",
"formula_anonymous": "AB3C6",
"energy": -176.90810711,
"energy_per_atom": -4.42270267775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.17210711,
"band_gap": 4.5468,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:25.143000Z",
"spacegroup": 15
},
{
"id": "mp-759549",
"created_at": "2022-09-04T14:48:04.527362Z",
"structure_string": "Mn2 P8 O24\n1.0\n8.773979 0.000000 0.000000\n0.000000 7.132297 0.000000\n0.000000 4.560215 7.115811\nMn P O\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.570873 0.466340 0.726575 P\n0.209431 0.777000 0.382452 P\n0.070873 0.533660 0.773425 P\n0.709431 0.223000 0.117548 P\n0.290569 0.777000 0.882452 P\n0.929127 0.466340 0.226575 P\n0.790569 0.223000 0.617548 P\n0.429127 0.533660 0.273425 P\n0.721640 0.380756 0.675637 O\n0.428708 0.365626 0.716169 O\n0.094189 0.281920 0.882084 O\n0.111132 0.609349 0.559556 O\n0.611132 0.390651 0.940444 O\n0.594189 0.718080 0.617916 O\n0.097865 0.932041 0.229630 O\n0.928708 0.634374 0.783831 O\n0.823975 0.103759 0.070604 O\n0.221640 0.619244 0.824363 O\n0.323975 0.896241 0.429396 O\n0.597865 0.067959 0.270370 O\n0.402135 0.932041 0.729630 O\n0.676025 0.103759 0.570604 O\n0.778360 0.380756 0.175637 O\n0.176025 0.896241 0.929396 O\n0.071292 0.365626 0.216169 O\n0.902135 0.067959 0.770370 O\n0.405811 0.281920 0.382084 O\n0.388868 0.609349 0.059556 O\n0.888868 0.390651 0.440444 O\n0.905811 0.718080 0.117916 O\n0.571292 0.634374 0.283831 O\n0.278360 0.619244 0.324363 O\n",
"nsites": 34,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.7656596256785253,
"density_atomic": 0.07635342136674673,
"volume": 445.2976617339587,
"volume_molar": 7.887191761943427,
"formula_full": "Mn2 P8 O24",
"formula_reduced": "Mn(PO3)4",
"formula_anonymous": "AB4C12",
"energy": -260.74700481,
"energy_per_atom": -7.669029553235295,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.92300481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0024014,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.630000Z",
"spacegroup": 14
},
{
"id": "mp-1185224",
"created_at": "2022-09-04T14:48:04.529530Z",
"structure_string": "Li1 Ce2 Os1\n1.0\n0.000000 3.512668 3.512668\n3.512668 0.000000 3.512668\n3.512668 3.512668 0.000000\nLi Ce Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ce",
"Os"
],
"chemical_system": "Ce-Li-Os",
"density": 9.145194205244186,
"density_atomic": 0.0461443659135356,
"volume": 86.6844721085803,
"volume_molar": 13.050652318604113,
"formula_full": "Li1 Ce2 Os1",
"formula_reduced": "LiCe2Os",
"formula_anonymous": "ABC2",
"energy": -25.25085282,
"energy_per_atom": -6.312713205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.25085282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5754634,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.372000Z",
"spacegroup": 225
}
]
}