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=-is_gap_direct&page=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=12181",
"results": [
{
"id": "mp-779315",
"created_at": "2022-09-04T14:46:52.583534Z",
"structure_string": "V8 O8 F8\n1.0\n3.098341 0.000000 0.000000\n0.000000 4.754187 0.000000\n0.000000 1.261614 18.943044\nV O F\n8 8 8\ndirect\n0.000000 0.992447 0.250385 V\n0.000000 0.954909 0.999369 V\n0.000000 0.001650 0.499734 V\n0.000000 0.015622 0.749782 V\n0.500000 0.482041 0.125243 V\n0.500000 0.550504 0.875560 V\n0.500000 0.498169 0.375118 V\n0.500000 0.506506 0.624552 V\n0.500000 0.798514 0.949986 O\n0.000000 0.715282 0.824011 O\n0.000000 0.684990 0.076939 O\n0.000000 0.703359 0.574680 O\n0.000000 0.696970 0.325614 O\n0.000000 0.287634 0.175232 O\n0.000000 0.299338 0.425146 O\n0.000000 0.308556 0.674872 O\n0.500000 0.794534 0.201606 F\n0.500000 0.804603 0.451099 F\n0.500000 0.813921 0.701301 F\n0.000000 0.302441 0.924391 F\n0.500000 0.188522 0.046057 F\n0.500000 0.192249 0.298952 F\n0.500000 0.197589 0.548996 F\n0.500000 0.209652 0.801376 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.0914351350229285,
"density_atomic": 0.08601139659472756,
"volume": 279.0327904229285,
"volume_molar": 7.001561419093564,
"formula_full": "V8 O8 F8",
"formula_reduced": "VOF",
"formula_anonymous": "ABC",
"energy": -194.79542291,
"energy_per_atom": -8.116475954583334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.00342291,
"band_gap": 0.7536999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002837,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.978000Z",
"spacegroup": 6
},
{
"id": "mp-1096876",
"created_at": "2022-09-04T14:46:52.594268Z",
"structure_string": "Cd2 O4\n1.0\n5.952317 2.714670 0.000000\n-5.952317 2.714670 0.000000\n0.000000 2.443150 2.714908\nCd O\n2 4\ndirect\n0.116613 0.823199 0.061010 Cd\n0.823199 0.116613 0.061010 Cd\n0.046598 0.046598 0.369706 O\n0.668326 0.668326 0.175257 O\n0.222576 0.699690 0.576509 O\n0.699690 0.222576 0.576509 O\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Cd",
"O"
],
"chemical_system": "Cd-O",
"density": 5.466225590319338,
"density_atomic": 0.06838534491882069,
"volume": 87.73809662176185,
"volume_molar": 8.806186131178839,
"formula_full": "Cd2 O4",
"formula_reduced": "CdO2",
"formula_anonymous": "AB2",
"energy": -24.66082006000001,
"energy_per_atom": -4.110136676666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.91282006,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9988313,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.672000Z",
"spacegroup": 8
},
{
"id": "mp-1111675",
"created_at": "2022-09-04T14:46:52.601188Z",
"structure_string": "K2 Li1 Ce1 Cl6\n1.0\n0.000000 5.299915 5.299915\n5.299915 0.000000 5.299915\n5.299915 5.299915 0.000000\nK Li Ce Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ce\n0.742233 0.257767 0.257767 Cl\n0.257767 0.257767 0.742233 Cl\n0.257767 0.742233 0.742233 Cl\n0.257767 0.742233 0.257767 Cl\n0.742233 0.257767 0.742233 Cl\n0.742233 0.742233 0.257767 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Li",
"Ce",
"Cl"
],
"chemical_system": "Ce-Cl-K-Li",
"density": 2.4426336647894655,
"density_atomic": 0.033586387244196284,
"volume": 297.7396743297538,
"volume_molar": 17.930302286503363,
"formula_full": "K2 Li1 Ce1 Cl6",
"formula_reduced": "K2LiCeCl6",
"formula_anonymous": "ABC2D6",
"energy": -45.06097962,
"energy_per_atom": -4.506097962,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.37697962,
"band_gap": 0.3230999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0001389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.109000Z",
"spacegroup": 225
},
{
"id": "mp-1203741",
"created_at": "2022-09-04T14:46:52.604219Z",
"structure_string": "Tm12 Mn12 Sn24\n1.0\n8.980172 0.000000 0.000000\n0.000000 10.321797 0.000000\n0.000000 0.000000 11.318931\nTm Mn Sn\n12 12 24\ndirect\n0.242877 0.830689 0.454104 Tm\n0.242877 0.169311 0.545896 Tm\n0.757123 0.330689 0.045896 Tm\n0.757123 0.669311 0.954104 Tm\n0.757123 0.169311 0.545896 Tm\n0.757123 0.830689 0.454104 Tm\n0.242877 0.669311 0.954104 Tm\n0.242877 0.330689 0.045896 Tm\n0.000000 0.835777 0.180171 Tm\n0.000000 0.164223 0.819829 Tm\n0.000000 0.335777 0.319829 Tm\n0.000000 0.664223 0.680171 Tm\n0.247259 0.587716 0.257079 Mn\n0.247259 0.412284 0.742921 Mn\n0.752741 0.087716 0.242921 Mn\n0.752741 0.912284 0.757079 Mn\n0.752741 0.412284 0.742921 Mn\n0.752741 0.587716 0.257079 Mn\n0.247259 0.912284 0.757079 Mn\n0.247259 0.087716 0.242921 Mn\n0.243747 0.500000 0.500000 Mn\n0.756253 0.000000 0.000000 Mn\n0.756253 0.500000 0.500000 Mn\n0.243747 0.000000 0.000000 Mn\n0.336641 0.836831 0.182193 Sn\n0.336641 0.163169 0.817807 Sn\n0.663359 0.336831 0.317807 Sn\n0.663359 0.663169 0.682193 Sn\n0.663359 0.163169 0.817807 Sn\n0.663359 0.836831 0.182193 Sn\n0.336641 0.663169 0.682193 Sn\n0.336641 0.336831 0.317807 Sn\n0.500000 0.544838 0.126199 Sn\n0.500000 0.455162 0.873801 Sn\n0.500000 0.044838 0.373801 Sn\n0.500000 0.955162 0.626199 Sn\n0.000000 0.541396 0.123643 Sn\n0.000000 0.458604 0.876357 Sn\n0.000000 0.041396 0.376357 Sn\n0.000000 0.958604 0.623643 Sn\n0.500000 0.627673 0.407649 Sn\n0.500000 0.372327 0.592351 Sn\n0.500000 0.127673 0.092351 Sn\n0.500000 0.872327 0.907649 Sn\n0.000000 0.631376 0.401143 Sn\n0.000000 0.368624 0.598857 Sn\n0.000000 0.131376 0.098857 Sn\n0.000000 0.868624 0.901143 Sn\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Tm",
"Mn",
"Sn"
],
"chemical_system": "Mn-Sn-Tm",
"density": 8.761150193671273,
"density_atomic": 0.045750501233993365,
"volume": 1049.1688332440656,
"volume_molar": 13.163004989168188,
"formula_full": "Tm12 Mn12 Sn24",
"formula_reduced": "TmMnSn2",
"formula_anonymous": "ABC2",
"energy": -276.67798466,
"energy_per_atom": -5.764124680416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.67798466,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 33.9155322,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.850000Z",
"spacegroup": 55
},
{
"id": "mp-1096293",
"created_at": "2022-09-04T14:46:52.707696Z",
"structure_string": "Ti2 Ga1 Cu1\n1.0\n-5.151090 5.304148 7.414726\n5.151090 -5.304148 7.414726\n5.151090 5.304148 -7.414726\nTi Ga Cu\n2 1 1\ndirect\n0.000000 0.242826 0.242826 Ti\n0.000000 0.757174 0.757174 Ti\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ga",
"Cu"
],
"chemical_system": "Cu-Ga-Ti",
"density": 0.4692674157654253,
"density_atomic": 0.004936170151128916,
"volume": 810.3448377048326,
"volume_molar": 122.00026691994643,
"formula_full": "Ti2 Ga1 Cu1",
"formula_reduced": "Ti2GaCu",
"formula_anonymous": "ABC2",
"energy": -12.47705554,
"energy_per_atom": -3.119263885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.47705554,
"band_gap": 0.0215999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:39.241000Z",
"spacegroup": 71
},
{
"id": "mp-1105000",
"created_at": "2022-09-04T14:46:52.619531Z",
"structure_string": "Mn2 Mo2 O10\n1.0\n5.551779 0.000000 0.000000\n-1.478205 5.632446 0.000000\n-0.647553 -1.460570 6.950195\nMn Mo O\n2 2 10\ndirect\n0.849636 0.804023 0.299050 Mn\n0.150364 0.195977 0.700950 Mn\n0.761469 0.620731 0.750227 Mo\n0.238531 0.379269 0.249773 Mo\n0.874625 0.867087 0.621551 O\n0.125375 0.132913 0.378449 O\n0.891623 0.374792 0.673590 O\n0.108377 0.625208 0.326410 O\n0.423607 0.510976 0.708422 O\n0.576393 0.489024 0.291578 O\n0.862066 0.730759 0.998848 O\n0.137934 0.269241 0.001152 O\n0.618519 0.955870 0.267501 O\n0.381481 0.044130 0.732499 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mn",
"Mo",
"O"
],
"chemical_system": "Mn-Mo-O",
"density": 3.5280106710809824,
"density_atomic": 0.06441719939875605,
"volume": 217.33326084757346,
"volume_molar": 9.348653490384887,
"formula_full": "Mn2 Mo2 O10",
"formula_reduced": "MnMoO5",
"formula_anonymous": "ABC5",
"energy": -112.72468856999998,
"energy_per_atom": -8.051763469285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.11468857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9935912,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.530000Z",
"spacegroup": 2
},
{
"id": "mp-770473",
"created_at": "2022-09-04T14:46:52.621012Z",
"structure_string": "Ca4 La4 I20\n1.0\n4.497177 0.000000 0.000000\n0.000000 15.199990 0.000000\n0.000000 0.000000 18.297526\nCa La I\n4 4 20\ndirect\n0.750000 0.238965 0.091942 Ca\n0.250000 0.738965 0.408058 Ca\n0.750000 0.261035 0.591942 Ca\n0.250000 0.761035 0.908058 Ca\n0.750000 0.742583 0.156789 La\n0.250000 0.242583 0.343211 La\n0.750000 0.757417 0.656789 La\n0.250000 0.257417 0.843211 La\n0.250000 0.349626 0.017051 I\n0.250000 0.861468 0.059170 I\n0.250000 0.596129 0.154404 I\n0.250000 0.132826 0.169965 I\n0.750000 0.349249 0.238598 I\n0.250000 0.849249 0.261402 I\n0.750000 0.632826 0.330035 I\n0.750000 0.096129 0.345596 I\n0.750000 0.361468 0.440830 I\n0.750000 0.849626 0.482949 I\n0.250000 0.150374 0.517051 I\n0.250000 0.638532 0.559170 I\n0.250000 0.903871 0.654404 I\n0.250000 0.367174 0.669965 I\n0.750000 0.150751 0.738598 I\n0.250000 0.650751 0.761402 I\n0.750000 0.867174 0.830035 I\n0.750000 0.403871 0.845596 I\n0.750000 0.138532 0.940830 I\n0.750000 0.650374 0.982949 I\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ca",
"La",
"I"
],
"chemical_system": "Ca-I-La",
"density": 4.320102956940708,
"density_atomic": 0.02238630287779119,
"volume": 1250.7648160062195,
"volume_molar": 26.901006355874838,
"formula_full": "Ca4 La4 I20",
"formula_reduced": "CaLaI5",
"formula_anonymous": "ABC5",
"energy": -109.58883626,
"energy_per_atom": -3.913887009285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.00883626,
"band_gap": 2.0888000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.147000Z",
"spacegroup": 62
},
{
"id": "mp-504836",
"created_at": "2022-09-04T14:46:52.632982Z",
"structure_string": "Y2 Mn8 Cu6 O24\n1.0\n5.969585 0.001103 4.221951\n-3.039791 5.266873 4.301242\n-3.059177 -5.298117 4.325715\nY Mn Cu O\n2 8 6 24\ndirect\n0.000017 0.000027 0.000014 Y\n0.499992 0.499999 0.499992 Y\n0.249206 0.750166 0.749685 Mn\n0.750647 0.249888 0.250304 Mn\n0.750846 0.750151 0.749703 Mn\n0.249356 0.249893 0.250256 Mn\n0.750864 0.249855 0.749643 Mn\n0.249066 0.750137 0.250216 Mn\n0.249105 0.249846 0.749824 Mn\n0.750896 0.750178 0.250208 Mn\n0.000039 0.500190 0.500002 Cu\n0.000327 0.999671 0.500287 Cu\n0.999809 0.499843 0.999937 Cu\n0.500052 0.000218 0.999943 Cu\n0.500093 0.500271 0.000260 Cu\n0.499845 0.999886 0.499803 Cu\n0.328433 0.805978 0.499795 O\n0.827592 0.307171 0.000024 O\n0.172262 0.692634 0.000065 O\n0.671485 0.193913 0.499949 O\n0.328523 0.193973 0.499934 O\n0.827676 0.692630 0.000041 O\n0.000008 0.170578 0.703923 O\n0.499973 0.669468 0.200063 O\n0.303396 0.000038 0.832877 O\n0.802860 0.500042 0.333216 O\n0.802888 0.499974 0.666834 O\n0.303456 0.999958 0.167026 O\n0.999985 0.170550 0.296157 O\n0.499942 0.669440 0.799981 O\n0.197093 0.499984 0.666854 O\n0.696571 0.999998 0.167100 O\n0.172306 0.307362 0.000082 O\n0.671507 0.806053 0.499847 O\n0.500014 0.330697 0.800156 O\n0.000032 0.829347 0.296145 O\n0.696667 0.000038 0.832806 O\n0.197089 0.500012 0.333161 O\n0.500034 0.330658 0.199927 O\n0.000048 0.829282 0.703960 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Y",
"Mn",
"Cu",
"O"
],
"chemical_system": "Cu-Mn-O-Y",
"density": 5.626146678524939,
"density_atomic": 0.09802399742577168,
"volume": 408.0633421452727,
"volume_molar": 6.143537213487181,
"formula_full": "Y2 Mn8 Cu6 O24",
"formula_reduced": "YMn4(CuO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -303.22091288,
"energy_per_atom": -7.580522822000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.38891288,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.9955509,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.596000Z",
"spacegroup": 204
},
{
"id": "mp-1009",
"created_at": "2022-09-04T14:46:52.660771Z",
"structure_string": "Sr2 Si12\n1.0\n2.244513 -5.165820 0.000000\n2.244513 5.165820 0.000000\n0.000000 0.000000 11.709165\nSr Si\n2 12\ndirect\n0.275629 0.724371 0.250000 Sr\n0.724371 0.275629 0.750000 Sr\n0.977530 0.022470 0.100708 Si\n0.022470 0.977530 0.899292 Si\n0.753934 0.246066 0.462241 Si\n0.246066 0.753934 0.537759 Si\n0.246066 0.753934 0.962241 Si\n0.753934 0.246066 0.037759 Si\n0.440607 0.559393 0.647324 Si\n0.559393 0.440607 0.352676 Si\n0.559393 0.440607 0.147324 Si\n0.440607 0.559393 0.852676 Si\n0.977530 0.022470 0.399292 Si\n0.022470 0.977530 0.600708 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sr",
"Si"
],
"chemical_system": "Si-Sr",
"density": 3.132761358786096,
"density_atomic": 0.05155974011014931,
"volume": 271.529685178614,
"volume_molar": 11.679928461886425,
"formula_full": "Sr2 Si12",
"formula_reduced": "SrSi6",
"formula_anonymous": "AB6",
"energy": -68.80253230999999,
"energy_per_atom": -4.914466593571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.65453231,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:38.457000Z",
"spacegroup": 63
},
{
"id": "mp-1100516",
"created_at": "2022-09-04T14:46:52.673413Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.102156 0.000000 0.000000\n0.192787 6.064991 0.000000\n2.032858 0.679280 9.620960\nLi Mn O\n9 7 16\ndirect\n0.491589 0.260881 0.999132 Li\n0.253053 0.502085 0.248024 Li\n0.508411 0.739119 0.000868 Li\n0.244426 0.999069 0.248118 Li\n0.755574 0.000931 0.751882 Li\n0.746947 0.497915 0.751976 Li\n0.996122 0.748496 0.498944 Li\n0.003878 0.251504 0.501056 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.750398 0.248751 0.244904 Mn\n0.500000 0.500000 0.500000 Mn\n0.249602 0.751249 0.755096 Mn\n0.750752 0.741866 0.244465 Mn\n0.500000 0.000000 0.500000 Mn\n0.249248 0.258134 0.755535 Mn\n0.352947 0.018696 0.880341 O\n0.093016 0.221707 0.117630 O\n0.367190 0.503766 0.863181 O\n0.100884 0.764204 0.126123 O\n0.606077 0.766606 0.626968 O\n0.602188 0.264813 0.626539 O\n0.859474 0.513208 0.375356 O\n0.849780 0.002397 0.371765 O\n0.632810 0.496234 0.136819 O\n0.397812 0.735187 0.373461 O\n0.647053 0.981304 0.119659 O\n0.393923 0.233394 0.373032 O\n0.899116 0.235796 0.873877 O\n0.906984 0.778293 0.882370 O\n0.150220 0.997603 0.628235 O\n0.140526 0.486792 0.624644 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.9211910733411144,
"density_atomic": 0.10748495411119308,
"volume": 297.71608747114533,
"volume_molar": 5.602775578961592,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.77779472,
"energy_per_atom": -7.149306085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.10979472,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0012063,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.483000Z",
"spacegroup": 2
},
{
"id": "mp-1201977",
"created_at": "2022-09-04T14:46:52.788315Z",
"structure_string": "Fe4 P4 O24\n1.0\n9.962749 0.000000 0.000000\n0.000000 5.453083 0.000000\n0.000000 5.417221 8.511192\nFe P O\n4 4 24\ndirect\n0.676029 0.707011 0.714427 Fe\n0.823971 0.707011 0.214427 Fe\n0.323971 0.292989 0.285573 Fe\n0.176029 0.292989 0.785573 Fe\n0.849520 0.091644 0.813377 P\n0.650480 0.091644 0.313377 P\n0.150480 0.908356 0.186623 P\n0.349520 0.908356 0.686623 P\n0.807280 0.866164 0.985640 O\n0.692720 0.866164 0.485640 O\n0.192720 0.133836 0.014360 O\n0.307280 0.133836 0.514360 O\n0.803652 0.394435 0.772191 O\n0.696348 0.394435 0.272191 O\n0.196348 0.605565 0.227809 O\n0.303652 0.605565 0.727809 O\n0.505890 0.915104 0.695615 O\n0.994110 0.915104 0.195615 O\n0.494110 0.084896 0.304385 O\n0.005890 0.084896 0.804385 O\n0.791153 0.003715 0.705147 O\n0.708847 0.003715 0.205147 O\n0.208847 0.996285 0.294853 O\n0.291153 0.996285 0.794853 O\n0.558864 0.481159 0.647813 O\n0.941136 0.481159 0.147813 O\n0.441136 0.518841 0.352187 O\n0.058864 0.518841 0.852187 O\n0.576196 0.539318 0.934134 O\n0.923804 0.539318 0.434134 O\n0.423804 0.460682 0.065866 O\n0.076196 0.460682 0.565866 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.626090059886997,
"density_atomic": 0.06920513078468422,
"volume": 462.39346183103976,
"volume_molar": 8.701870355156903,
"formula_full": "Fe4 P4 O24",
"formula_reduced": "FePO6",
"formula_anonymous": "ABC6",
"energy": -214.91633682,
"energy_per_atom": -6.716135525625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -189.40433682,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9995194,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:41.188000Z",
"spacegroup": 14
},
{
"id": "mp-778661",
"created_at": "2022-09-04T14:46:52.623460Z",
"structure_string": "Li2 Cu10 P4 O16\n1.0\n6.205273 0.000000 0.000000\n0.000000 5.662166 0.000000\n0.000000 0.136100 10.340679\nLi Cu P O\n2 10 4 16\ndirect\n0.000000 0.141486 0.246362 Li\n0.500000 0.854130 0.495621 Li\n0.000000 0.250082 0.733507 Cu\n0.799955 0.350229 0.489008 Cu\n0.714000 0.358103 0.000062 Cu\n0.715027 0.637042 0.236505 Cu\n0.743359 0.650271 0.751526 Cu\n0.500000 0.740830 0.989065 Cu\n0.256641 0.650271 0.751526 Cu\n0.284973 0.637042 0.236505 Cu\n0.200045 0.350229 0.489008 Cu\n0.286000 0.358103 0.000062 Cu\n0.000000 0.856635 0.005793 P\n0.000000 0.824469 0.499735 P\n0.500000 0.164997 0.259276 P\n0.500000 0.159327 0.747953 P\n0.000000 0.840241 0.649508 O\n0.000000 0.076930 0.434782 O\n0.000000 0.835390 0.156297 O\n0.000000 0.115403 0.957595 O\n0.788855 0.698865 0.451541 O\n0.803026 0.715090 0.950143 O\n0.710756 0.288282 0.206057 O\n0.699135 0.305022 0.697834 O\n0.500000 0.143383 0.898079 O\n0.500000 0.911364 0.686146 O\n0.500000 0.171124 0.409515 O\n0.500000 0.908398 0.208005 O\n0.300865 0.305022 0.697834 O\n0.289244 0.288282 0.206057 O\n0.211145 0.698865 0.451541 O\n0.196974 0.715090 0.950143 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 4.704006463572832,
"density_atomic": 0.08807596921181225,
"volume": 363.3227120446872,
"volume_molar": 6.837439103868919,
"formula_full": "Li2 Cu10 P4 O16",
"formula_reduced": "LiCu5(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -197.88233513,
"energy_per_atom": -6.1838229728125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.89033513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006057,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:38.089000Z",
"spacegroup": 6
}
]
}