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_theoretical&page=10385",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=10383",
"results": [
{
"id": "mp-1208968",
"created_at": "2022-09-04T14:47:58.282944Z",
"structure_string": "Sr2 Zn4 Fe32 O54\n1.0\n3.004891 -5.204624 0.000000\n3.004891 5.204624 0.000000\n0.000000 0.000000 33.285146\nSr Zn Fe O\n2 4 32 54\ndirect\n0.000000 0.000000 0.250000 Sr\n0.000000 0.000000 0.750000 Sr\n0.000000 0.000000 0.057557 Zn\n0.000000 0.000000 0.942443 Zn\n0.000000 0.000000 0.557557 Zn\n0.000000 0.000000 0.442443 Zn\n0.333333 0.666667 0.594638 Fe\n0.666667 0.333333 0.405362 Fe\n0.666667 0.333333 0.094638 Fe\n0.333333 0.666667 0.905362 Fe\n0.163867 0.327734 0.151262 Fe\n0.836133 0.672266 0.848738 Fe\n0.672266 0.836133 0.151262 Fe\n0.836133 0.672266 0.651262 Fe\n0.327734 0.163867 0.848738 Fe\n0.163867 0.327734 0.348738 Fe\n0.163867 0.836133 0.151262 Fe\n0.327734 0.163867 0.651262 Fe\n0.836133 0.163867 0.848738 Fe\n0.672266 0.836133 0.348738 Fe\n0.836133 0.163867 0.651262 Fe\n0.163867 0.836133 0.348738 Fe\n0.333333 0.666667 0.250000 Fe\n0.666667 0.333333 0.750000 Fe\n0.333333 0.666667 0.074010 Fe\n0.666667 0.333333 0.925990 Fe\n0.666667 0.333333 0.574010 Fe\n0.333333 0.666667 0.425990 Fe\n0.333333 0.666667 0.708732 Fe\n0.666667 0.333333 0.291268 Fe\n0.666667 0.333333 0.208732 Fe\n0.333333 0.666667 0.791268 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.180404 0.360808 0.034878 O\n0.819596 0.639192 0.965122 O\n0.639192 0.819596 0.034878 O\n0.819596 0.639192 0.534878 O\n0.360808 0.180404 0.965122 O\n0.180404 0.360808 0.465122 O\n0.180404 0.819596 0.034878 O\n0.360808 0.180404 0.534878 O\n0.819596 0.180404 0.965122 O\n0.639192 0.819596 0.465122 O\n0.819596 0.180404 0.534878 O\n0.180404 0.819596 0.465122 O\n0.515483 0.030967 0.250000 O\n0.484517 0.969033 0.750000 O\n0.969033 0.484517 0.250000 O\n0.030967 0.515483 0.750000 O\n0.515483 0.484517 0.250000 O\n0.484517 0.515483 0.750000 O\n0.162729 0.325458 0.680640 O\n0.837271 0.674542 0.319360 O\n0.674542 0.837271 0.680640 O\n0.837271 0.674542 0.180640 O\n0.325458 0.162729 0.319360 O\n0.162729 0.325458 0.819360 O\n0.162729 0.837271 0.680640 O\n0.325458 0.162729 0.180640 O\n0.837271 0.162729 0.319360 O\n0.674542 0.837271 0.819360 O\n0.837271 0.162729 0.180640 O\n0.162729 0.837271 0.819360 O\n0.333333 0.666667 0.534718 O\n0.666667 0.333333 0.465282 O\n0.666667 0.333333 0.034718 O\n0.333333 0.666667 0.965282 O\n0.488749 0.977497 0.110600 O\n0.511251 0.022503 0.889400 O\n0.022503 0.511251 0.110600 O\n0.511251 0.022503 0.610600 O\n0.977497 0.488749 0.889400 O\n0.488749 0.977497 0.389400 O\n0.488749 0.511251 0.110600 O\n0.977497 0.488749 0.610600 O\n0.511251 0.488749 0.889400 O\n0.022503 0.511251 0.389400 O\n0.511251 0.488749 0.610600 O\n0.488749 0.511251 0.389400 O\n0.000000 0.000000 0.116312 O\n0.000000 0.000000 0.883688 O\n0.000000 0.000000 0.616312 O\n0.000000 0.000000 0.383688 O\n0.333333 0.666667 0.180391 O\n0.666667 0.333333 0.819609 O\n0.666667 0.333333 0.680391 O\n0.333333 0.666667 0.319609 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Sr",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-O-Sr-Zn",
"density": 4.925059407867244,
"density_atomic": 0.08836683136153635,
"volume": 1041.114619393777,
"volume_molar": 6.814933462264295,
"formula_full": "Sr2 Zn4 Fe32 O54",
"formula_reduced": "SrZn2Fe16O27",
"formula_anonymous": "AB2C16D27",
"energy": -705.86195262,
"energy_per_atom": -7.672412528478261,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -596.57195262,
"band_gap": 0.9206,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 160.0001378,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.857000Z",
"spacegroup": 194
},
{
"id": "mp-1208945",
"created_at": "2022-09-04T14:47:58.325233Z",
"structure_string": "Sm16 Mg4 Ru4\n1.0\n0.000000 6.978803 6.978803\n6.978803 0.000000 6.978803\n6.978803 6.978803 0.000000\nSm Mg Ru\n16 4 4\ndirect\n0.937451 0.562549 0.562549 Sm\n0.562549 0.937451 0.937451 Sm\n0.562549 0.937451 0.562549 Sm\n0.937451 0.562549 0.937451 Sm\n0.562549 0.562549 0.937451 Sm\n0.937451 0.937451 0.562549 Sm\n0.812267 0.187733 0.187733 Sm\n0.187733 0.812267 0.812267 Sm\n0.187733 0.812267 0.187733 Sm\n0.812267 0.187733 0.812267 Sm\n0.187733 0.187733 0.812267 Sm\n0.812267 0.812267 0.187733 Sm\n0.343199 0.343199 0.343199 Sm\n0.343199 0.343199 0.970402 Sm\n0.343199 0.970402 0.343199 Sm\n0.970402 0.343199 0.343199 Sm\n0.578829 0.578829 0.578829 Mg\n0.578829 0.578829 0.263514 Mg\n0.578829 0.263514 0.578829 Mg\n0.263514 0.578829 0.578829 Mg\n0.138301 0.138301 0.138301 Ru\n0.138301 0.138301 0.585096 Ru\n0.138301 0.585096 0.138301 Ru\n0.585096 0.138301 0.138301 Ru\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Sm",
"Mg",
"Ru"
],
"chemical_system": "Mg-Ru-Sm",
"density": 7.101664602052663,
"density_atomic": 0.0353051798974842,
"volume": 679.7869340898108,
"volume_molar": 17.05738584957368,
"formula_full": "Sm16 Mg4 Ru4",
"formula_reduced": "Sm4MgRu",
"formula_anonymous": "ABC4",
"energy": -123.89392965,
"energy_per_atom": -5.16224706875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -123.89392965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.165000Z",
"spacegroup": 216
},
{
"id": "mp-1229177",
"created_at": "2022-09-04T14:47:58.422806Z",
"structure_string": "Ag6 C3 O9\n1.0\n4.580044 -7.932869 0.000000\n4.580044 7.932869 0.000000\n0.000000 0.000000 3.408263\nAg C O\n6 3 9\ndirect\n0.665686 0.007291 0.500000 Ag\n0.341605 0.334314 0.500000 Ag\n0.992709 0.658395 0.500000 Ag\n0.664010 0.697301 0.000000 Ag\n0.033291 0.335990 0.000000 Ag\n0.302699 0.966709 0.000000 Ag\n0.000000 0.000000 0.500000 C\n0.333333 0.666667 0.500000 C\n0.666667 0.333333 0.000000 C\n0.946110 0.107319 0.500000 O\n0.161209 0.053890 0.500000 O\n0.892681 0.838791 0.500000 O\n0.388709 0.828105 0.500000 O\n0.171895 0.560604 0.500000 O\n0.439396 0.611291 0.500000 O\n0.502449 0.261085 0.000000 O\n0.758636 0.497551 0.000000 O\n0.738915 0.241364 0.000000 O\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ag",
"C",
"O"
],
"chemical_system": "Ag-C-O",
"density": 5.5464543455097735,
"density_atomic": 0.07267908928808517,
"volume": 247.6640829751134,
"volume_molar": 8.285933160402513,
"formula_full": "Ag6 C3 O9",
"formula_reduced": "Ag2CO3",
"formula_anonymous": "AB2C3",
"energy": -108.36080144,
"energy_per_atom": -6.020044524444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.17780144,
"band_gap": 0.4558,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020283,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.377000Z",
"spacegroup": 174
},
{
"id": "mp-1217448",
"created_at": "2022-09-04T14:47:58.217798Z",
"structure_string": "Th4 P6 Pb1 O24\n1.0\n6.911754 0.000000 0.000000\n-0.003866 8.228782 0.000000\n-3.408707 -1.777304 8.633250\nTh P Pb O\n4 6 1 24\ndirect\n0.754829 0.466194 0.693683 Th\n0.067121 0.035041 0.310805 Th\n0.248901 0.538986 0.302090 Th\n0.940487 0.957835 0.687202 Th\n0.094364 0.248596 0.999547 P\n0.902161 0.750486 0.997249 P\n0.598367 0.185611 0.375551 P\n0.222923 0.315285 0.624276 P\n0.400964 0.814515 0.625339 P\n0.776790 0.683620 0.374443 P\n0.571777 0.131364 0.952524 Pb\n0.728158 0.156147 0.270935 O\n0.456711 0.336713 0.724011 O\n0.270302 0.849660 0.727665 O\n0.543326 0.657286 0.282453 O\n0.727831 0.167717 0.544933 O\n0.180173 0.329952 0.453494 O\n0.277244 0.831675 0.455056 O\n0.822588 0.670853 0.547808 O\n0.549439 0.372967 0.403300 O\n0.148411 0.126969 0.600179 O\n0.452667 0.629201 0.599823 O\n0.854106 0.871774 0.401325 O\n0.238850 0.407525 0.049396 O\n0.197870 0.092753 0.947073 O\n0.763934 0.587926 0.947341 O\n0.806597 0.913994 0.046546 O\n0.395666 0.074172 0.305635 O\n0.089815 0.426655 0.694939 O\n0.600048 0.933902 0.702642 O\n0.910842 0.572094 0.305494 O\n0.889511 0.245068 0.855571 O\n0.034120 0.239949 0.141863 O\n0.096278 0.752446 0.147114 O\n0.954127 0.757968 0.851293 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Th",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Th",
"density": 5.766619361008712,
"density_atomic": 0.07128036214896344,
"volume": 491.0188296582465,
"volume_molar": 8.44852716574978,
"formula_full": "Th4 P6 Pb1 O24",
"formula_reduced": "Th4P6PbO24",
"formula_anonymous": "AB4C6D24",
"energy": -300.39344014,
"energy_per_atom": -8.582669718285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.90544014,
"band_gap": 4.4866,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.65e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.103000Z",
"spacegroup": 1
},
{
"id": "mp-1205941",
"created_at": "2022-09-04T14:47:58.218613Z",
"structure_string": "Li3 Tm3 Ge3\n1.0\n3.493861 -6.051546 0.000000\n3.493861 6.051546 0.000000\n0.000000 0.000000 4.219494\nLi Tm Ge\n3 3 3\ndirect\n0.237055 0.000000 0.500000 Li\n0.000000 0.237055 0.500000 Li\n0.762945 0.762945 0.500000 Li\n0.579294 0.000000 0.000000 Tm\n0.000000 0.579294 0.000000 Tm\n0.420706 0.420706 0.000000 Tm\n0.333333 0.666667 0.500000 Ge\n0.666667 0.333333 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Li",
"Tm",
"Ge"
],
"chemical_system": "Ge-Li-Tm",
"density": 6.93842655000828,
"density_atomic": 0.050440592370395464,
"volume": 178.42772213916882,
"volume_molar": 11.939076202313812,
"formula_full": "Li3 Tm3 Ge3",
"formula_reduced": "LiTmGe",
"formula_anonymous": "ABC",
"energy": -39.36549851,
"energy_per_atom": -4.373944278888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.36549851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.29e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:20.440000Z",
"spacegroup": 189
},
{
"id": "mp-1220558",
"created_at": "2022-09-04T14:47:58.225403Z",
"structure_string": "Nb4 Cr4 Ge4\n1.0\n2.517791 -4.534202 0.000000\n2.517791 4.534202 0.000000\n0.000000 0.000000 7.810502\nNb Cr Ge\n4 4 4\ndirect\n0.334907 0.665093 0.180196 Nb\n0.664345 0.335655 0.306353 Nb\n0.664345 0.335655 0.693647 Nb\n0.334907 0.665093 0.819804 Nb\n0.006448 0.993552 0.244047 Cr\n0.006448 0.993552 0.755953 Cr\n0.835245 0.672145 0.000000 Cr\n0.327855 0.164755 0.000000 Cr\n0.823435 0.176565 0.000000 Ge\n0.170387 0.338485 0.500000 Ge\n0.661515 0.829613 0.500000 Ge\n0.169990 0.830010 0.500000 Ge\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Nb",
"Cr",
"Ge"
],
"chemical_system": "Cr-Ge-Nb",
"density": 8.102586562578823,
"density_atomic": 0.06729019106998785,
"volume": 178.33208390683453,
"volume_molar": 8.94950759425907,
"formula_full": "Nb4 Cr4 Ge4",
"formula_reduced": "NbCrGe",
"formula_anonymous": "ABC",
"energy": -98.80272377,
"energy_per_atom": -8.233560314166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.80272377,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0129073,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:29.610000Z",
"spacegroup": 38
},
{
"id": "mp-757142",
"created_at": "2022-09-04T14:47:58.231919Z",
"structure_string": "Li4 Nb4 P16 O48\n1.0\n4.989804 -5.977120 0.000000\n4.989805 5.977120 0.000000\n0.000000 0.000000 17.115033\nLi Nb P O\n4 4 16 48\ndirect\n0.205741 0.086988 0.639760 Li\n0.913012 0.794259 0.860240 Li\n0.794259 0.913012 0.139760 Li\n0.086988 0.205741 0.360240 Li\n0.586000 0.981102 0.866575 Nb\n0.018898 0.414000 0.633425 Nb\n0.414000 0.018898 0.366575 Nb\n0.981102 0.586000 0.133425 Nb\n0.037324 0.748757 0.340354 P\n0.251243 0.962676 0.159646 P\n0.316279 0.781453 0.014487 P\n0.218547 0.683721 0.485513 P\n0.367760 0.632240 0.750000 P\n0.670750 0.730774 0.309347 P\n0.269226 0.329250 0.190653 P\n0.348337 0.348337 0.500000 P\n0.651663 0.651663 0.000000 P\n0.329250 0.269226 0.809347 P\n0.730774 0.670750 0.690653 P\n0.632240 0.367760 0.250000 P\n0.781453 0.316279 0.985513 P\n0.683721 0.218547 0.514487 P\n0.748757 0.037324 0.659646 P\n0.962676 0.251243 0.840354 P\n0.128954 0.937461 0.352075 O\n0.062539 0.871046 0.147925 O\n0.349415 0.952019 0.233748 O\n0.047981 0.650585 0.266252 O\n0.316679 0.867277 0.478211 O\n0.132723 0.683321 0.021789 O\n0.369729 0.899041 0.091436 O\n0.100959 0.630271 0.408564 O\n0.105102 0.636837 0.556040 O\n0.363163 0.894898 0.943960 O\n0.402304 0.799266 0.795329 O\n0.200734 0.597696 0.704671 O\n0.529195 0.792228 0.354830 O\n0.207772 0.470805 0.145170 O\n0.354782 0.549539 0.479690 O\n0.450461 0.645218 0.020310 O\n0.753882 0.839982 0.633604 O\n0.160018 0.246118 0.866396 O\n0.520918 0.617723 0.689235 O\n0.382277 0.479082 0.810765 O\n0.239346 0.296741 0.572205 O\n0.703259 0.760654 0.927795 O\n0.195935 0.281125 0.269063 O\n0.718875 0.804065 0.230937 O\n0.281125 0.195935 0.730937 O\n0.804065 0.718875 0.769063 O\n0.296741 0.239346 0.427795 O\n0.760654 0.703259 0.072205 O\n0.617723 0.520918 0.310765 O\n0.479082 0.382277 0.189235 O\n0.246118 0.160018 0.133604 O\n0.839982 0.753882 0.366396 O\n0.645218 0.450461 0.979690 O\n0.549539 0.354782 0.520310 O\n0.792228 0.529195 0.645170 O\n0.470805 0.207772 0.854830 O\n0.799266 0.402304 0.204671 O\n0.597696 0.200734 0.295329 O\n0.636837 0.105102 0.443960 O\n0.894898 0.363163 0.056040 O\n0.630271 0.100959 0.591436 O\n0.899041 0.369729 0.908564 O\n0.867277 0.316679 0.521789 O\n0.683321 0.132723 0.978211 O\n0.650585 0.047981 0.733748 O\n0.952019 0.349415 0.766252 O\n0.937461 0.128953 0.647925 O\n0.871047 0.062539 0.852075 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Li",
"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 2.7048468092273437,
"density_atomic": 0.07052600027693465,
"volume": 1020.9000895737373,
"volume_molar": 8.538894501818962,
"formula_full": "Li4 Nb4 P16 O48",
"formula_reduced": "LiNb(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -556.29295731,
"energy_per_atom": -7.726291073750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -523.31695731,
"band_gap": 0.0030999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0005826,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.397000Z",
"spacegroup": 20
},
{
"id": "mp-26439",
"created_at": "2022-09-04T14:47:58.245378Z",
"structure_string": "Li6 Mo4 P6 O24\n1.0\n4.457066 7.514961 0.000000\n-4.457066 7.514961 0.000000\n0.000000 4.655019 7.422411\nLi Mo P O\n6 4 6 24\ndirect\n0.307042 0.061389 0.201536 Li\n0.061389 0.307042 0.701536 Li\n0.625847 0.368025 0.747518 Li\n0.368025 0.625847 0.247518 Li\n0.939204 0.696577 0.283066 Li\n0.696577 0.939204 0.783066 Li\n0.640989 0.149518 0.131824 Mo\n0.149518 0.640989 0.631824 Mo\n0.852299 0.361013 0.354795 Mo\n0.361013 0.852299 0.854795 Mo\n0.755974 0.525453 0.945697 P\n0.052141 0.949924 0.243179 P\n0.525453 0.755974 0.445697 P\n0.476361 0.245908 0.540454 P\n0.245908 0.476361 0.040454 P\n0.949924 0.052141 0.743179 P\n0.898713 0.980511 0.180162 O\n0.980511 0.898713 0.680162 O\n0.944757 0.518281 0.800825 O\n0.618386 0.724454 0.900628 O\n0.102394 0.021309 0.807536 O\n0.021309 0.102394 0.307536 O\n0.057071 0.483618 0.184674 O\n0.384049 0.277453 0.084898 O\n0.300524 0.614254 0.054686 O\n0.756266 0.070824 0.890226 O\n0.250193 0.525336 0.847800 O\n0.483618 0.057071 0.684674 O\n0.277453 0.384049 0.584898 O\n0.614254 0.300524 0.554686 O\n0.475742 0.753464 0.637707 O\n0.932563 0.244794 0.595217 O\n0.070824 0.756266 0.390226 O\n0.525336 0.250193 0.347800 O\n0.387683 0.700695 0.432026 O\n0.724454 0.618386 0.400628 O\n0.518281 0.944757 0.300825 O\n0.753464 0.475742 0.137707 O\n0.244794 0.932563 0.095217 O\n0.700695 0.387683 0.932026 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.323713538788299,
"density_atomic": 0.08044687912270727,
"volume": 497.22252045336876,
"volume_molar": 7.485860018030413,
"formula_full": "Li6 Mo4 P6 O24",
"formula_reduced": "Li3Mo2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -307.82539204,
"energy_per_atom": -7.695634801,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -278.52939204,
"band_gap": 3.8694,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.999196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.812000Z",
"spacegroup": 9
},
{
"id": "mp-1521920",
"created_at": "2022-09-04T14:47:58.249553Z",
"structure_string": "Sr2 Cr1 Sn1 O6\n1.0\n0.000000 -4.001273 -4.001273\n4.001273 -0.000000 -4.001273\n4.001273 -4.001273 -0.000000\nSr Cr Sn O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n-0.000000 -0.000000 0.000000 Cr\n0.500000 0.500000 0.500000 Sn\n0.756406 0.243594 0.243594 O\n0.243594 0.756406 0.756406 O\n0.756406 0.243594 0.756406 O\n0.243594 0.756406 0.243594 O\n0.756406 0.756406 0.243594 O\n0.243594 0.243594 0.756406 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Sr",
"Cr",
"Sn",
"O"
],
"chemical_system": "Cr-O-Sn-Sr",
"density": 5.7278326302836176,
"density_atomic": 0.07805045760751525,
"volume": 128.1222468968219,
"volume_molar": 7.715702053001348,
"formula_full": "Sr2 Cr1 Sn1 O6",
"formula_reduced": "Sr2CrSnO6",
"formula_anonymous": "ABC2D6",
"energy": -72.17492921,
"energy_per_atom": -7.217492921,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.05392921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:18.359000Z",
"spacegroup": 225
},
{
"id": "mp-1073578",
"created_at": "2022-09-04T14:47:58.252209Z",
"structure_string": "Mg2 Si4\n1.0\n1.956467 4.572201 0.000000\n-1.956467 4.572201 0.000000\n0.000000 1.407739 5.558383\nMg Si\n2 4\ndirect\n0.835518 0.835518 0.823763 Mg\n0.164482 0.164482 0.176237 Mg\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.844828 0.844828 0.334195 Si\n0.155172 0.155172 0.665805 Si\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.6876280783431508,
"density_atomic": 0.06033578186255796,
"volume": 99.44347806195194,
"volume_molar": 9.981043709217444,
"formula_full": "Mg2 Si4",
"formula_reduced": "MgSi2",
"formula_anonymous": "AB2",
"energy": -23.11783759,
"energy_per_atom": -3.8529729316666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.40183759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.380000Z",
"spacegroup": 12
},
{
"id": "mp-1519247",
"created_at": "2022-09-04T14:47:58.252856Z",
"structure_string": "Ba2 Ce1 Zr1 O6\n1.0\n0.000000 -4.368624 -4.368624\n4.368624 0.000000 -4.368624\n4.368624 -4.368624 0.000000\nBa Ce Zr O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ce\n0.500000 0.500000 0.500000 Zr\n0.743145 0.256855 0.256855 O\n0.256855 0.743145 0.743145 O\n0.743145 0.256855 0.743145 O\n0.256855 0.743145 0.256855 O\n0.743145 0.743145 0.256855 O\n0.256855 0.256855 0.743145 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ba",
"Ce",
"Zr",
"O"
],
"chemical_system": "Ba-Ce-O-Zr",
"density": 5.994799540858031,
"density_atomic": 0.05997026975098998,
"volume": 166.7492916327081,
"volume_molar": 10.041877058424584,
"formula_full": "Ba2 Ce1 Zr1 O6",
"formula_reduced": "Ba2CeZrO6",
"formula_anonymous": "ABC2D6",
"energy": -83.91131402,
"energy_per_atom": -8.391131402000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.78931402,
"band_gap": 2.2933,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.898000Z",
"spacegroup": 225
},
{
"id": "mp-39647",
"created_at": "2022-09-04T14:47:58.269880Z",
"structure_string": "Na6 Al4 Fe1 Si8 O26\n1.0\n4.051737 7.590440 0.000000\n-4.051737 7.590440 0.000000\n0.000000 4.310085 9.673312\nNa Al Fe Si O\n6 4 1 8 26\ndirect\n0.848161 0.848161 0.885205 Na\n0.730385 0.730385 0.561401 Na\n0.532994 0.532994 0.163340 Na\n0.467006 0.467006 0.836660 Na\n0.269615 0.269615 0.438599 Na\n0.151839 0.151839 0.114795 Na\n0.255635 0.861223 0.657227 Al\n0.138777 0.744365 0.342773 Al\n0.861223 0.255635 0.657227 Al\n0.744365 0.138777 0.342773 Al\n0.000000 0.000000 0.000000 Fe\n0.452596 0.838044 0.345861 Si\n0.459647 0.846221 0.866506 Si\n0.846221 0.459647 0.866506 Si\n0.838044 0.452596 0.345861 Si\n0.161956 0.547404 0.654139 Si\n0.153779 0.540353 0.133494 Si\n0.540353 0.153779 0.133494 Si\n0.547404 0.161956 0.654139 Si\n0.278017 0.921781 0.988029 O\n0.347755 0.935738 0.480884 O\n0.551544 0.992514 0.792365 O\n0.354186 0.739257 0.322538 O\n0.431686 0.795700 0.743972 O\n0.968240 0.968240 0.274930 O\n0.678041 0.678041 0.360120 O\n0.642657 0.642657 0.932831 O\n0.078219 0.721983 0.011971 O\n0.064262 0.652245 0.519116 O\n0.795700 0.431686 0.743972 O\n0.992514 0.551544 0.792365 O\n0.739257 0.354186 0.322538 O\n0.260743 0.645814 0.677462 O\n0.007486 0.448456 0.207635 O\n0.204300 0.568314 0.256028 O\n0.935738 0.347755 0.480884 O\n0.921781 0.278017 0.988029 O\n0.357343 0.357343 0.067169 O\n0.321959 0.321959 0.639880 O\n0.031760 0.031760 0.725070 O\n0.568314 0.204300 0.256028 O\n0.645814 0.260743 0.677462 O\n0.448456 0.007486 0.207635 O\n0.652245 0.064262 0.519116 O\n0.721983 0.078219 0.011971 O\n",
"nsites": 45,
"nelements": 5,
"elements": [
"Na",
"Al",
"Fe",
"Si",
"O"
],
"chemical_system": "Al-Fe-Na-O-Si",
"density": 2.6300313446799137,
"density_atomic": 0.07563087475011783,
"volume": 594.9951015200957,
"volume_molar": 7.962542784143345,
"formula_full": "Na6 Al4 Fe1 Si8 O26",
"formula_reduced": "Na6Al4Fe(Si4O13)2",
"formula_anonymous": "AB4C6D8E26",
"energy": -340.27239094,
"energy_per_atom": -7.561608687555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.15439094,
"band_gap": 2.9163,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9998907,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.446000Z",
"spacegroup": 12
}
]
}