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=-density&page=10238",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-density&page=10236",
"results": [
{
"id": "mp-644445",
"created_at": "2022-09-04T14:43:00.301506Z",
"structure_string": "Rb8 Cd2 Cl12\n1.0\n12.370837 3.864345 0.000000\n-12.370837 3.864345 0.000000\n0.000000 2.429589 8.496108\nRb Cd Cl\n8 2 12\ndirect\n0.526308 0.473692 0.250000 Rb\n0.473692 0.526308 0.750000 Rb\n0.011158 0.652786 0.107140 Rb\n0.357144 0.642856 0.250000 Rb\n0.347214 0.988842 0.392860 Rb\n0.988842 0.347214 0.892860 Rb\n0.642856 0.357144 0.750000 Rb\n0.652786 0.011158 0.607140 Rb\n0.000000 0.000000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.296792 0.174955 0.585107 Cl\n0.755212 0.327709 0.450722 Cl\n0.900574 0.742710 0.450998 Cl\n0.703208 0.825045 0.414893 Cl\n0.244788 0.672291 0.549278 Cl\n0.099426 0.257290 0.549002 Cl\n0.327709 0.755212 0.950722 Cl\n0.742710 0.900574 0.950998 Cl\n0.174955 0.296792 0.085107 Cl\n0.672291 0.244788 0.049278 Cl\n0.257290 0.099426 0.049002 Cl\n0.825045 0.703208 0.914893 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"Cl"
],
"chemical_system": "Cd-Cl-Rb",
"density": 2.7269681168937865,
"density_atomic": 0.02708305700508912,
"volume": 812.3159802774859,
"volume_molar": 22.235823521947292,
"formula_full": "Rb8 Cd2 Cl12",
"formula_reduced": "Rb4CdCl6",
"formula_anonymous": "AB4C6",
"energy": -74.37220724,
"energy_per_atom": -3.3805548745454543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.00420724,
"band_gap": 2.5953,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.272000Z",
"spacegroup": 15
},
{
"id": "mp-31212",
"created_at": "2022-09-04T14:41:55.182158Z",
"structure_string": "K2 Mg1 F4\n1.0\n-2.017601 2.017601 6.675240\n2.017601 -2.017601 6.675240\n2.017601 2.017601 -6.675240\nK Mg F\n2 1 4\ndirect\n0.648165 0.648165 0.000000 K\n0.351835 0.351835 0.000000 K\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n0.847887 0.847887 0.000000 F\n0.152113 0.152113 0.000000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"K",
"Mg",
"F"
],
"chemical_system": "F-K-Mg",
"density": 2.7269565945971626,
"density_atomic": 0.06440218392974544,
"volume": 108.69196621711008,
"volume_molar": 9.350833143437166,
"formula_full": "K2 Mg1 F4",
"formula_reduced": "K2MgF4",
"formula_anonymous": "AB2C4",
"energy": -35.12325085,
"energy_per_atom": -5.017607264285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.27525085,
"band_gap": 6.2149,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000186,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.345000Z",
"spacegroup": 139
},
{
"id": "mp-26297",
"created_at": "2022-09-04T14:43:40.187428Z",
"structure_string": "Li4 V4 P12 O36\n1.0\n9.790460 0.000000 0.000000\n-3.231282 8.913684 0.000000\n-2.350370 -4.055057 8.228156\nLi V P O\n4 4 12 36\ndirect\n0.501788 0.931512 0.345942 Li\n0.332089 0.150506 0.358939 Li\n0.667911 0.849494 0.641061 Li\n0.498212 0.068488 0.654058 Li\n0.274402 0.229189 0.747808 V\n0.213404 0.298460 0.097757 V\n0.786596 0.701540 0.902243 V\n0.725598 0.770811 0.252192 V\n0.077569 0.908845 0.810701 P\n0.105536 0.848558 0.488621 P\n0.163253 0.788823 0.056251 P\n0.353292 0.610729 0.001758 P\n0.294472 0.662752 0.431294 P\n0.408881 0.569110 0.693048 P\n0.591119 0.430890 0.306952 P\n0.705528 0.337248 0.568706 P\n0.646708 0.389271 0.998242 P\n0.836747 0.211177 0.943749 P\n0.894464 0.151442 0.511379 P\n0.922431 0.091155 0.189299 P\n0.072655 0.811383 0.635865 O\n0.001363 0.272113 0.952516 O\n0.172932 0.839286 0.909305 O\n0.196691 0.628039 0.998374 O\n0.141869 0.697088 0.405771 O\n0.042219 0.176901 0.629239 O\n0.184662 0.095080 0.878000 O\n0.319113 0.431753 0.968449 O\n0.372826 0.641906 0.850370 O\n0.289575 0.601076 0.571792 O\n0.297944 0.924876 0.212556 O\n0.088398 0.144657 0.195523 O\n0.256682 0.521735 0.277901 O\n0.444152 0.824396 0.497865 O\n0.357086 0.384988 0.635167 O\n0.253745 0.013733 0.559131 O\n0.577742 0.683660 0.729165 O\n0.506845 0.252110 0.845819 O\n0.493155 0.747890 0.154181 O\n0.422258 0.316340 0.270835 O\n0.746255 0.986267 0.440869 O\n0.642914 0.615012 0.364833 O\n0.555848 0.175604 0.502135 O\n0.743318 0.478265 0.722099 O\n0.911602 0.855343 0.804477 O\n0.702056 0.075124 0.787444 O\n0.710425 0.398924 0.428208 O\n0.627174 0.358094 0.149630 O\n0.680887 0.568247 0.031551 O\n0.815338 0.904920 0.122000 O\n0.957781 0.823099 0.370761 O\n0.858131 0.302912 0.594229 O\n0.803309 0.371961 0.001626 O\n0.827068 0.160714 0.090695 O\n0.998637 0.727887 0.047484 O\n0.927345 0.188617 0.364135 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"V",
"P",
"O"
],
"chemical_system": "Li-O-P-V",
"density": 2.726913374849563,
"density_atomic": 0.0779875323506149,
"volume": 718.063494408776,
"volume_molar": 7.721927567762718,
"formula_full": "Li4 V4 P12 O36",
"formula_reduced": "LiV(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -434.85765776,
"energy_per_atom": -7.765315317142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -403.32565776,
"band_gap": 2.4931,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9971348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.539000Z",
"spacegroup": 2
},
{
"id": "mp-1202699",
"created_at": "2022-09-04T14:46:58.822692Z",
"structure_string": "Na8 Ti4 Si8 O32\n1.0\n4.385194 14.566866 0.000000\n-4.385194 14.566866 0.000000\n0.000000 0.254488 5.300582\nNa Ti Si O\n8 4 8 32\ndirect\n0.961011 0.359970 0.605967 Na\n0.359970 0.961011 0.105967 Na\n0.038989 0.640030 0.394033 Na\n0.640030 0.038989 0.894033 Na\n0.667472 0.332528 0.250000 Na\n0.332528 0.667472 0.750000 Na\n0.928306 0.071694 0.750000 Na\n0.071694 0.928306 0.250000 Na\n0.760722 0.570940 0.127653 Ti\n0.570940 0.760722 0.627653 Ti\n0.239278 0.429060 0.872347 Ti\n0.429060 0.239278 0.372347 Ti\n0.855069 0.672049 0.768842 Si\n0.672049 0.855069 0.268842 Si\n0.144931 0.327951 0.231158 Si\n0.327951 0.144931 0.731158 Si\n0.996002 0.195140 0.070959 Si\n0.195140 0.996002 0.570959 Si\n0.003998 0.804860 0.929041 Si\n0.804860 0.003998 0.429041 Si\n0.224993 0.207629 0.995748 O\n0.207629 0.224993 0.495748 O\n0.775007 0.792371 0.004252 O\n0.792371 0.775007 0.504252 O\n0.952985 0.474492 0.238053 O\n0.474492 0.952985 0.738053 O\n0.047015 0.525508 0.761947 O\n0.525508 0.047015 0.261947 O\n0.883408 0.375263 0.013687 O\n0.375263 0.883408 0.513687 O\n0.116592 0.624737 0.986313 O\n0.624737 0.116592 0.486313 O\n0.908077 0.176096 0.071667 O\n0.176096 0.908077 0.571667 O\n0.091923 0.823904 0.928333 O\n0.823904 0.091923 0.428333 O\n0.700297 0.572249 0.439779 O\n0.572249 0.700297 0.939779 O\n0.299703 0.427751 0.560221 O\n0.427751 0.299703 0.060221 O\n0.086308 0.137605 0.343338 O\n0.137605 0.086308 0.843338 O\n0.913692 0.862395 0.656662 O\n0.862395 0.913692 0.156662 O\n0.790060 0.624467 0.783082 O\n0.624467 0.790060 0.283082 O\n0.209940 0.375533 0.216918 O\n0.375533 0.209940 0.716918 O\n0.608810 0.488181 0.578626 O\n0.488181 0.608810 0.078626 O\n0.391190 0.511819 0.421374 O\n0.511819 0.391190 0.921374 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Na",
"Ti",
"Si",
"O"
],
"chemical_system": "Na-O-Si-Ti",
"density": 2.7268754064465504,
"density_atomic": 0.07678826484835513,
"volume": 677.1868084620991,
"volume_molar": 7.842527464180614,
"formula_full": "Na8 Ti4 Si8 O32",
"formula_reduced": "Na2Ti(SiO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -382.18120063,
"energy_per_atom": -7.349638473653846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -360.19720063,
"band_gap": 0.0211999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0070948,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.034000Z",
"spacegroup": 15
},
{
"id": "mp-1360824",
"created_at": "2022-09-04T14:42:06.246772Z",
"structure_string": "Mg4 Cu4 P4 H24 O30\n1.0\n2.522958 11.339148 0.000000\n-2.522958 11.339148 0.000000\n0.000000 1.878035 10.424526\nMg Cu P H O\n4 4 4 24 30\ndirect\n0.044605 0.714793 0.465008 Mg\n0.714793 0.044605 0.965008 Mg\n0.285207 0.955395 0.034992 Mg\n0.955395 0.285207 0.534992 Mg\n0.901809 0.604650 0.367416 Cu\n0.395350 0.098191 0.132584 Cu\n0.604650 0.901809 0.867416 Cu\n0.098191 0.395350 0.632584 Cu\n0.521471 0.170220 0.272041 P\n0.170220 0.521471 0.772041 P\n0.829780 0.478529 0.227959 P\n0.478529 0.829780 0.727959 P\n0.439396 0.520583 0.356652 H\n0.770885 0.151381 0.267199 H\n0.520583 0.439396 0.856652 H\n0.962925 0.854722 0.167045 H\n0.151381 0.770885 0.767199 H\n0.854722 0.962925 0.667045 H\n0.205404 0.592190 0.087843 H\n0.592190 0.205404 0.587843 H\n0.328798 0.126561 0.430672 H\n0.873439 0.671202 0.069328 H\n0.126561 0.328798 0.930672 H\n0.671202 0.873439 0.569328 H\n0.407810 0.794596 0.412157 H\n0.794596 0.407810 0.912157 H\n0.145278 0.037075 0.332955 H\n0.848689 0.220648 0.230814 H\n0.037075 0.145278 0.832955 H\n0.479417 0.560604 0.143348 H\n0.223025 0.782057 0.430576 H\n0.220648 0.848689 0.730814 H\n0.217943 0.776975 0.069424 H\n0.560604 0.479417 0.643348 H\n0.782057 0.223025 0.930576 H\n0.776975 0.217943 0.569424 H\n0.268360 0.663312 0.410723 O\n0.663312 0.268360 0.910723 O\n0.041962 0.792242 0.077286 O\n0.784270 0.989258 0.310266 O\n0.792242 0.041962 0.577286 O\n0.464208 0.267792 0.130026 O\n0.989258 0.784270 0.810266 O\n0.278564 0.404991 0.360614 O\n0.267792 0.464208 0.630026 O\n0.404991 0.278564 0.860614 O\n0.576471 0.982005 0.281998 O\n0.727175 0.845542 0.021414 O\n0.982005 0.576471 0.781998 O\n0.154458 0.272825 0.478586 O\n0.845542 0.727175 0.521414 O\n0.017995 0.423529 0.218002 O\n0.272825 0.154458 0.978586 O\n0.423529 0.017995 0.718002 O\n0.595009 0.721436 0.139386 O\n0.732208 0.535792 0.369974 O\n0.721436 0.595009 0.639386 O\n0.010742 0.215730 0.189734 O\n0.535792 0.732208 0.869974 O\n0.207758 0.958038 0.422714 O\n0.215730 0.010742 0.689734 O\n0.958038 0.207758 0.922714 O\n0.336688 0.731640 0.089277 O\n0.700408 0.296146 0.247144 O\n0.731640 0.336688 0.589277 O\n0.299592 0.703854 0.752856 O\n",
"nsites": 66,
"nelements": 5,
"elements": [
"Mg",
"Cu",
"P",
"H",
"O"
],
"chemical_system": "Cu-H-Mg-O-P",
"density": 2.7268684799423286,
"density_atomic": 0.11065401545657286,
"volume": 596.4537276634329,
"volume_molar": 5.442315613357422,
"formula_full": "Mg4 Cu4 P4 H24 O30",
"formula_reduced": "Mg2Cu2P2(H4O5)3",
"formula_anonymous": "A2B2C2D12E15",
"energy": -391.65983594,
"energy_per_atom": -5.934239938484849,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.04983594,
"band_gap": 0.2294,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0001111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.284000Z",
"spacegroup": 1
},
{
"id": "mp-1023367",
"created_at": "2022-09-04T14:41:57.302506Z",
"structure_string": "Ce2 Mg12 Al2\n1.0\n5.031333 0.000000 0.000000\n0.000000 6.614057 0.000000\n0.000000 0.000000 11.452724\nCe Mg Al\n2 12 2\ndirect\n0.500000 0.500000 0.174391 Ce\n0.500000 0.000000 0.674391 Ce\n0.000000 0.242082 0.080021 Mg\n0.000000 0.757918 0.080021 Mg\n0.000000 0.500000 0.832506 Mg\n0.500000 0.241819 0.919430 Mg\n0.500000 0.758181 0.919430 Mg\n0.500000 0.500000 0.663554 Mg\n0.000000 0.742082 0.580021 Mg\n0.000000 0.257918 0.580021 Mg\n0.000000 0.000000 0.332506 Mg\n0.500000 0.741819 0.419430 Mg\n0.500000 0.258181 0.419430 Mg\n0.500000 0.000000 0.163554 Mg\n0.000000 0.500000 0.330647 Al\n0.000000 0.000000 0.830647 Al\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Al"
],
"chemical_system": "Al-Ce-Mg",
"density": 2.7268615421310085,
"density_atomic": 0.04198171658240509,
"volume": 381.11828916270997,
"volume_molar": 14.34467489717639,
"formula_full": "Ce2 Mg12 Al2",
"formula_reduced": "CeMg6Al",
"formula_anonymous": "ABC6",
"energy": -37.77688446,
"energy_per_atom": -2.36105527875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.77688446,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0207024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:29.199000Z",
"spacegroup": 38
},
{
"id": "mp-562140",
"created_at": "2022-09-04T14:40:19.512183Z",
"structure_string": "Rb12 Co4 N4 Cl16 O12\n1.0\n9.615659 0.000000 0.000000\n0.000000 10.277884 0.000000\n0.000000 0.000000 12.795628\nRb Co N Cl O\n12 4 4 16 12\ndirect\n0.881861 0.504796 0.680831 Rb\n0.381861 0.995204 0.819169 Rb\n0.915141 0.250000 0.966792 Rb\n0.881861 0.995204 0.680831 Rb\n0.618139 0.495204 0.180831 Rb\n0.118139 0.495204 0.319169 Rb\n0.084859 0.750000 0.033208 Rb\n0.618139 0.004796 0.180831 Rb\n0.584859 0.750000 0.466792 Rb\n0.415141 0.250000 0.533208 Rb\n0.118139 0.004796 0.319169 Rb\n0.381861 0.504796 0.819169 Rb\n0.679511 0.750000 0.908463 Co\n0.179511 0.750000 0.591537 Co\n0.820489 0.250000 0.408463 Co\n0.320489 0.250000 0.091537 Co\n0.659436 0.250000 0.725502 N\n0.840564 0.750000 0.225502 N\n0.159436 0.250000 0.774498 N\n0.340564 0.750000 0.274498 N\n0.198360 0.434213 0.054276 Cl\n0.873442 0.250000 0.233074 Cl\n0.801640 0.565787 0.945724 Cl\n0.301640 0.934213 0.554276 Cl\n0.301640 0.565787 0.554276 Cl\n0.698360 0.434213 0.445724 Cl\n0.198360 0.065787 0.054276 Cl\n0.525078 0.250000 0.999452 Cl\n0.801640 0.934213 0.945724 Cl\n0.698360 0.065787 0.445724 Cl\n0.474922 0.750000 0.000548 Cl\n0.373442 0.250000 0.266926 Cl\n0.025078 0.250000 0.500548 Cl\n0.974922 0.750000 0.499452 Cl\n0.626558 0.750000 0.733074 Cl\n0.126558 0.750000 0.766926 Cl\n0.599005 0.142854 0.706753 O\n0.599005 0.357146 0.706753 O\n0.900995 0.642854 0.206753 O\n0.283296 0.250000 0.739603 O\n0.716704 0.750000 0.260397 O\n0.099005 0.142854 0.793247 O\n0.216704 0.750000 0.239603 O\n0.783296 0.250000 0.760397 O\n0.400995 0.642854 0.293247 O\n0.900995 0.857146 0.206753 O\n0.400995 0.857146 0.293247 O\n0.099005 0.357146 0.793247 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Rb",
"Co",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-N-O-Rb",
"density": 2.7268452987660576,
"density_atomic": 0.037957435826770324,
"volume": 1264.5743568944386,
"volume_molar": 15.86550995563497,
"formula_full": "Rb12 Co4 N4 Cl16 O12",
"formula_reduced": "Rb3CoNCl4O3",
"formula_anonymous": "ABC3D3E4",
"energy": -243.03291007,
"energy_per_atom": -5.063185626458334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.41291007,
"band_gap": 2.7376,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9962586,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.636000Z",
"spacegroup": 62
},
{
"id": "mp-769493",
"created_at": "2022-09-04T14:47:02.189048Z",
"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n8.874466 -5.171484 0.000000\n9.173048 5.145769 0.000000\n0.000000 0.000000 6.492561\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.002673 0.248116 0.038648 Na\n0.496650 0.256959 0.987104 Na\n0.496348 0.255984 0.515445 Na\n0.502673 0.748116 0.461352 Na\n0.996348 0.755984 0.984555 Na\n0.996650 0.756959 0.512896 Na\n0.278202 0.068290 0.745600 Ni\n0.215085 0.432259 0.249916 Ni\n0.778202 0.568290 0.754400 Ni\n0.715085 0.932259 0.250084 Ni\n0.352652 0.070321 0.251553 P\n0.143353 0.428108 0.750185 P\n0.852652 0.570321 0.248447 P\n0.643353 0.928108 0.749815 P\n0.817756 0.099824 0.252414 C\n0.317756 0.599824 0.247586 C\n0.684687 0.394449 0.746465 C\n0.184687 0.894449 0.753535 C\n0.098302 0.037167 0.760786 O\n0.267615 0.063638 0.060229 O\n0.276035 0.049920 0.444268 O\n0.141915 0.282183 0.756808 O\n0.020059 0.440733 0.246081 O\n0.477822 0.062518 0.750017 O\n0.357870 0.215417 0.255568 O\n0.230806 0.440516 0.936836 O\n0.229296 0.439545 0.561912 O\n0.672474 0.146373 0.252069 O\n0.172474 0.646373 0.247931 O\n0.402647 0.456174 0.248819 O\n0.634592 0.306771 0.748718 O\n0.134592 0.806771 0.751282 O\n0.868165 0.185398 0.253244 O\n0.368165 0.685398 0.246756 O\n0.598302 0.537167 0.739214 O\n0.828148 0.351473 0.753007 O\n0.328148 0.851473 0.746993 O\n0.776035 0.549920 0.055732 O\n0.767615 0.563638 0.439771 O\n0.641915 0.782183 0.743192 O\n0.520059 0.940733 0.253919 O\n0.977822 0.562518 0.749983 O\n0.857870 0.715417 0.244432 O\n0.730806 0.940516 0.563164 O\n0.729296 0.939545 0.938088 O\n0.902647 0.956174 0.251181 O\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Na",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Na-Ni-O-P",
"density": 2.726795089844986,
"density_atomic": 0.07609785458709231,
"volume": 604.4848471694299,
"volume_molar": 7.91368008030738,
"formula_full": "Na6 Ni4 P4 C4 O28",
"formula_reduced": "Na3Ni2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E14",
"energy": -318.38118638,
"energy_per_atom": -6.921330138695652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -288.98118638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0002347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:51.703000Z",
"spacegroup": 7
},
{
"id": "mp-1251148",
"created_at": "2022-09-04T14:43:17.090462Z",
"structure_string": "Al2 F6\n1.0\n7.031410 1.440388 6.169268\n-2.126060 2.138362 2.035009\n-4.696197 -3.120493 -1.739855\nAl F\n2 6\ndirect\n0.555116 0.305898 0.035186 Al\n0.830414 0.305516 0.847128 Al\n0.193221 0.305753 0.440719 F\n0.694026 0.305827 0.943259 F\n0.835988 0.805479 0.859500 F\n0.548853 0.805971 0.022160 F\n0.911727 0.293666 0.654656 F\n0.473518 0.317619 0.227391 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.726775486958584,
"density_atomic": 0.07821701202312996,
"volume": 102.27953987342649,
"volume_molar": 7.699272324822585,
"formula_full": "Al2 F6",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -49.63377671,
"energy_per_atom": -6.20422208875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.86177671,
"band_gap": 7.4507,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.631000Z",
"spacegroup": 10
},
{
"id": "mp-1183144",
"created_at": "2022-09-04T14:42:52.372727Z",
"structure_string": "Al4\n1.0\n1.428573 -2.474362 0.000000\n1.428573 2.474362 0.000000\n0.000000 0.000000 9.296985\nAl\n4\ndirect\n0.000000 0.000000 0.000000 Al\n0.333333 0.666667 0.250000 Al\n0.000000 0.000000 0.500000 Al\n0.666667 0.333333 0.750000 Al\n",
"nsites": 4,
"nelements": 1,
"elements": [
"Al"
],
"chemical_system": "Al",
"density": 2.726704024337018,
"density_atomic": 0.060858632617380067,
"volume": 65.7260905802487,
"volume_molar": 9.895294226969193,
"formula_full": "Al4",
"formula_reduced": "Al",
"formula_anonymous": "A",
"energy": -14.93651943,
"energy_per_atom": -3.7341298575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.93651943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.115000Z",
"spacegroup": 194
},
{
"id": "mp-778480",
"created_at": "2022-09-04T14:48:14.175871Z",
"structure_string": "Na12 V4 P2 C8 O32\n1.0\n0.000000 7.047769 7.047769\n7.047769 0.000000 7.047769\n7.047769 7.047769 0.000000\nNa V P C O\n12 4 2 8 32\ndirect\n0.544252 0.955748 0.544252 Na\n0.544252 0.544252 0.955748 Na\n0.955748 0.544252 0.544252 Na\n0.294252 0.705748 0.294252 Na\n0.955748 0.955748 0.544252 Na\n0.544252 0.955748 0.955748 Na\n0.705748 0.294252 0.294252 Na\n0.294252 0.294252 0.705748 Na\n0.955748 0.544252 0.955748 Na\n0.705748 0.705748 0.294252 Na\n0.294252 0.705748 0.705748 Na\n0.705748 0.294252 0.705748 Na\n0.125000 0.125000 0.625000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.125000 V\n0.500000 0.500000 0.500000 P\n0.750000 0.750000 0.750000 P\n0.340611 0.340611 0.340611 C\n0.909389 0.909389 0.271832 C\n0.271832 0.909389 0.909389 C\n0.909389 0.271832 0.909389 C\n0.340611 0.978168 0.340611 C\n0.340611 0.340611 0.978168 C\n0.978168 0.340611 0.340611 C\n0.909389 0.909389 0.909389 C\n0.481458 0.224299 0.317143 O\n0.224299 0.317143 0.481458 O\n0.317143 0.481458 0.224299 O\n0.272901 0.768542 0.932857 O\n0.564008 0.307975 0.564008 O\n0.025701 0.768542 0.272901 O\n0.768542 0.932857 0.272901 O\n0.564008 0.564008 0.307975 O\n0.307975 0.564008 0.564008 O\n0.272901 0.025701 0.768542 O\n0.272901 0.932857 0.025701 O\n0.564008 0.564008 0.564008 O\n0.932857 0.272901 0.768542 O\n0.932857 0.025701 0.272901 O\n0.768542 0.272901 0.025701 O\n0.224299 0.977099 0.317143 O\n0.025701 0.272901 0.932857 O\n0.481458 0.977099 0.224299 O\n0.317143 0.224299 0.977099 O\n0.317143 0.977099 0.481458 O\n0.685992 0.685992 0.685992 O\n0.977099 0.317143 0.224299 O\n0.977099 0.224299 0.481458 O\n0.942025 0.685992 0.685992 O\n0.685992 0.685992 0.942025 O\n0.481458 0.317143 0.977099 O\n0.224299 0.481458 0.977099 O\n0.685992 0.942025 0.685992 O\n0.977099 0.481458 0.317143 O\n0.932857 0.768542 0.025701 O\n0.025701 0.932857 0.768542 O\n0.768542 0.025701 0.932857 O\n",
"nsites": 58,
"nelements": 5,
"elements": [
"Na",
"V",
"P",
"C",
"O"
],
"chemical_system": "C-Na-O-P-V",
"density": 2.7266692806477644,
"density_atomic": 0.08284055783957316,
"volume": 700.1401428551612,
"volume_molar": 7.269556020690153,
"formula_full": "Na12 V4 P2 C8 O32",
"formula_reduced": "Na6V2P(CO4)4",
"formula_anonymous": "AB2C4D6E16",
"energy": -422.4334217,
"energy_per_atom": -7.283334856896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.6494217,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0004864,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:40.840000Z",
"spacegroup": 203
},
{
"id": "mp-1211527",
"created_at": "2022-09-04T14:48:23.019058Z",
"structure_string": "K2 Mn2 P6 O18\n1.0\n3.380223 -5.854718 0.000000\n3.380223 5.854718 0.000000\n0.000000 0.000000 10.184388\nK Mn P O\n2 2 6 18\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.666667 0.333333 0.000000 Mn\n0.666667 0.333333 0.500000 Mn\n0.384830 0.439493 0.250000 P\n0.560507 0.945338 0.250000 P\n0.384830 0.945338 0.750000 P\n0.054662 0.615170 0.250000 P\n0.560507 0.615170 0.750000 P\n0.054662 0.439493 0.750000 P\n0.934240 0.599257 0.123471 O\n0.400743 0.334983 0.123471 O\n0.934240 0.599257 0.376529 O\n0.934240 0.334983 0.623471 O\n0.665017 0.065760 0.123471 O\n0.400743 0.334983 0.376529 O\n0.400743 0.065760 0.623471 O\n0.934240 0.334983 0.876529 O\n0.665017 0.065760 0.376529 O\n0.400743 0.065760 0.876529 O\n0.665017 0.599257 0.623471 O\n0.665017 0.599257 0.876529 O\n0.141364 0.431659 0.250000 O\n0.568341 0.709705 0.250000 O\n0.141364 0.709705 0.750000 O\n0.290295 0.858636 0.250000 O\n0.568341 0.858636 0.750000 O\n0.290295 0.431659 0.750000 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Mn",
"P",
"O"
],
"chemical_system": "K-Mn-O-P",
"density": 2.7266421248075274,
"density_atomic": 0.06946111735616387,
"volume": 403.10321897687305,
"volume_molar": 8.669801162456546,
"formula_full": "K2 Mn2 P6 O18",
"formula_reduced": "KMn(PO3)3",
"formula_anonymous": "ABC3D9",
"energy": -216.0958871,
"energy_per_atom": -7.717710253571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.3938871,
"band_gap": 4.0551,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.00177,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:35.239000Z",
"spacegroup": 188
}
]
}