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=12184",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=12182",
"results": [
{
"id": "mp-1206203",
"created_at": "2022-09-04T14:43:01.197399Z",
"structure_string": "Yb2 Se2 I2\n1.0\n10.609857 0.000000 0.000000\n-0.000000 14.156487 0.000000\n0.000000 0.000000 42.735190\nYb Se I\n2 2 2\ndirect\n0.500000 0.500000 0.114592 Yb\n0.500000 0.500000 0.885408 Yb\n0.500000 0.500000 0.670480 Se\n0.500000 0.500000 0.329520 Se\n0.500000 0.500000 0.049016 I\n0.500000 0.500000 0.950984 I\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Yb",
"Se",
"I"
],
"chemical_system": "I-Se-Yb",
"density": 0.19604607768119967,
"density_atomic": 0.0009347610037301024,
"volume": 6418.753003235473,
"volume_molar": 644.2439014859459,
"formula_full": "Yb2 Se2 I2",
"formula_reduced": "YbSeI",
"formula_anonymous": "ABC",
"energy": -10.00202404,
"energy_per_atom": -1.6670040066666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.30002404,
"band_gap": 0.0575000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 5.3696257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.802000Z",
"spacegroup": 47
},
{
"id": "mp-1232399",
"created_at": "2022-09-04T14:43:00.486904Z",
"structure_string": "Mg4 In8 S16\n1.0\n8.326181 0.000000 0.000000\n0.000000 7.284974 0.000000\n0.000000 0.000000 11.081570\nMg In S\n4 8 16\ndirect\n0.191524 0.250000 0.419787 Mg\n0.808476 0.750000 0.580213 Mg\n0.308476 0.750000 0.919787 Mg\n0.691524 0.250000 0.080213 Mg\n0.015353 0.750000 0.289571 In\n0.984647 0.250000 0.710429 In\n0.484647 0.250000 0.789571 In\n0.515353 0.750000 0.210429 In\n0.093323 0.250000 0.016982 In\n0.906677 0.750000 0.983018 In\n0.406677 0.750000 0.516982 In\n0.593323 0.250000 0.483018 In\n0.090230 0.523835 0.854541 S\n0.909770 0.476165 0.145459 S\n0.409770 0.476165 0.354541 S\n0.590230 0.523835 0.645459 S\n0.590230 0.976165 0.645459 S\n0.409770 0.023835 0.354541 S\n0.909770 0.023835 0.145459 S\n0.090230 0.976165 0.854541 S\n0.900899 0.250000 0.492983 S\n0.099101 0.750000 0.507017 S\n0.599101 0.750000 0.992983 S\n0.400899 0.250000 0.007017 S\n0.235669 0.750000 0.133490 S\n0.764331 0.250000 0.866510 S\n0.264331 0.250000 0.633490 S\n0.735669 0.750000 0.366510 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Mg",
"In",
"S"
],
"chemical_system": "In-Mg-S",
"density": 3.776815414320624,
"density_atomic": 0.0416565101614218,
"volume": 672.1638440545812,
"volume_molar": 14.456661723854918,
"formula_full": "Mg4 In8 S16",
"formula_reduced": "Mg(InS2)2",
"formula_anonymous": "AB2C4",
"energy": -117.21654827,
"energy_per_atom": -4.186305295357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.16854827,
"band_gap": 0.5105,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006653,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.693000Z",
"spacegroup": 62
},
{
"id": "mp-1193412",
"created_at": "2022-09-04T14:42:56.319885Z",
"structure_string": "K4 Sn4 P4 S16\n1.0\n12.295838 0.000000 0.000000\n0.000000 6.915895 0.000000\n0.000000 6.589804 8.964636\nK Sn P S\n4 4 4 16\ndirect\n0.399201 0.368464 0.870386 K\n0.899201 0.631536 0.629614 K\n0.600799 0.631536 0.129614 K\n0.100799 0.368464 0.370386 K\n0.129646 0.930822 0.885183 Sn\n0.629646 0.069178 0.614817 Sn\n0.870354 0.069178 0.114817 Sn\n0.370354 0.930822 0.385183 Sn\n0.339830 0.095365 0.630027 P\n0.839830 0.904635 0.869973 P\n0.660170 0.904635 0.369973 P\n0.160170 0.095365 0.130027 P\n0.453806 0.925195 0.800407 S\n0.953806 0.074805 0.699593 S\n0.546194 0.074805 0.199593 S\n0.046194 0.925195 0.300407 S\n0.077768 0.280055 0.928000 S\n0.577768 0.719945 0.572000 S\n0.922232 0.719945 0.072000 S\n0.422232 0.280055 0.428000 S\n0.249732 0.329784 0.644470 S\n0.749732 0.670216 0.855530 S\n0.750268 0.670216 0.355530 S\n0.250268 0.329784 0.144470 S\n0.238353 0.852271 0.643752 S\n0.738353 0.147729 0.856248 S\n0.761647 0.147729 0.356248 S\n0.261647 0.852271 0.143752 S\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Sn",
"P",
"S"
],
"chemical_system": "K-P-S-Sn",
"density": 2.7624014221478217,
"density_atomic": 0.03672982401900693,
"volume": 762.3232821782804,
"volume_molar": 16.395778963938586,
"formula_full": "K4 Sn4 P4 S16",
"formula_reduced": "KSnPS4",
"formula_anonymous": "ABCD4",
"energy": -134.03436202999998,
"energy_per_atom": -4.786941501071428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.98636203,
"band_gap": 2.1224000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:58.028000Z",
"spacegroup": 14
},
{
"id": "mp-707284",
"created_at": "2022-09-04T14:42:49.764596Z",
"structure_string": "H48 Pd2 C16 N4 Cl8\n1.0\n8.980622 0.000000 0.000000\n0.000000 8.980622 0.000000\n0.000000 0.000000 11.593539\nH Pd C N Cl\n48 2 16 4 8\ndirect\n0.024584 0.662183 0.118981 H\n0.975416 0.337817 0.118981 H\n0.475416 0.162183 0.618981 H\n0.524584 0.837817 0.618981 H\n0.975416 0.337817 0.881019 H\n0.024584 0.662183 0.881019 H\n0.524584 0.837817 0.381019 H\n0.475416 0.162183 0.381019 H\n0.662183 0.024584 0.118981 H\n0.337817 0.975416 0.118981 H\n0.162183 0.475416 0.618981 H\n0.837817 0.524584 0.618981 H\n0.337817 0.975416 0.881019 H\n0.662183 0.024584 0.881019 H\n0.837817 0.524584 0.381019 H\n0.162183 0.475416 0.381019 H\n0.844486 0.571610 0.124347 H\n0.155514 0.428390 0.124347 H\n0.655514 0.071610 0.624347 H\n0.344486 0.928390 0.624347 H\n0.155514 0.428390 0.875653 H\n0.844486 0.571610 0.875653 H\n0.344486 0.928390 0.375653 H\n0.655514 0.071610 0.375653 H\n0.571610 0.844486 0.124347 H\n0.428390 0.155514 0.124347 H\n0.071610 0.655514 0.624347 H\n0.928390 0.344486 0.624347 H\n0.428390 0.155514 0.875653 H\n0.571610 0.844486 0.875653 H\n0.928390 0.344486 0.375653 H\n0.071610 0.655514 0.375653 H\n0.895055 0.709904 0.230584 H\n0.104945 0.290096 0.230584 H\n0.604945 0.209904 0.730584 H\n0.395055 0.790096 0.730584 H\n0.104945 0.290096 0.769416 H\n0.895055 0.709904 0.769416 H\n0.395055 0.790096 0.269416 H\n0.604945 0.209904 0.269416 H\n0.709904 0.895055 0.230584 H\n0.290096 0.104945 0.230584 H\n0.209904 0.604945 0.730584 H\n0.790096 0.395055 0.730584 H\n0.290096 0.104945 0.769416 H\n0.709904 0.895055 0.769416 H\n0.790096 0.395055 0.269416 H\n0.209904 0.604945 0.269416 H\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.935531 0.619996 0.175018 C\n0.064469 0.380004 0.175018 C\n0.564469 0.119996 0.675018 C\n0.435531 0.880004 0.675018 C\n0.064469 0.380004 0.824982 C\n0.935531 0.619996 0.824982 C\n0.435531 0.880004 0.324982 C\n0.564469 0.119996 0.324982 C\n0.619996 0.935531 0.175018 C\n0.380004 0.064469 0.175018 C\n0.119996 0.564469 0.675018 C\n0.880004 0.435531 0.675018 C\n0.380004 0.064469 0.824982 C\n0.619996 0.935531 0.824982 C\n0.880004 0.435531 0.324982 C\n0.119996 0.564469 0.324982 C\n0.000000 0.500000 0.250000 N\n0.500000 0.000000 0.750000 N\n0.000000 0.500000 0.750000 N\n0.500000 0.000000 0.250000 N\n0.500000 0.500000 0.799543 Cl\n0.000000 0.000000 0.299543 Cl\n0.500000 0.500000 0.200457 Cl\n0.000000 0.000000 0.700457 Cl\n0.315615 0.684385 0.000000 Cl\n0.684385 0.315615 0.000000 Cl\n0.184385 0.184385 0.500000 Cl\n0.815615 0.815615 0.500000 Cl\n",
"nsites": 78,
"nelements": 5,
"elements": [
"H",
"Pd",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd",
"density": 1.4083708832294868,
"density_atomic": 0.08341914635283763,
"volume": 935.0371396763485,
"volume_molar": 7.21913496276763,
"formula_full": "H48 Pd2 C16 N4 Cl8",
"formula_reduced": "H24PdC8(NCl2)2",
"formula_anonymous": "AB2C4D8E24",
"energy": -395.37165998,
"energy_per_atom": -5.0688674356410255,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -389.01565998,
"band_gap": 1.8282,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008074,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:53.548000Z",
"spacegroup": 136
},
{
"id": "mp-1043451",
"created_at": "2022-09-04T14:42:57.866959Z",
"structure_string": "Ti4 Zn2 P4 O20\n1.0\n0.000000 5.618462 8.446539\n3.584887 0.000000 8.446539\n3.584887 5.618462 0.000000\nTi Zn P O\n4 2 4 20\ndirect\n0.888224 0.382196 0.374489 Ti\n0.355091 0.374489 0.382196 Ti\n0.867804 0.361776 0.894909 Ti\n0.875511 0.894909 0.361776 Ti\n0.516131 0.983869 0.983869 Zn\n0.266131 0.733869 0.733869 Zn\n0.030049 0.551396 0.963796 P\n0.698604 0.219951 0.795241 P\n0.454759 0.963796 0.551396 P\n0.286204 0.795241 0.219951 P\n0.593513 0.722797 0.440344 O\n0.656716 0.180831 0.337354 O\n0.301811 0.668499 0.422307 O\n0.809656 0.006654 0.656487 O\n0.216114 0.089034 0.757457 O\n0.429333 0.098188 0.351643 O\n0.069169 0.593284 0.424901 O\n0.825099 0.337354 0.180831 O\n0.912646 0.424901 0.593284 O\n0.160966 0.033886 0.312606 O\n0.243346 0.440344 0.722797 O\n0.492543 0.312606 0.033886 O\n0.937394 0.757457 0.089034 O\n0.151812 0.820667 0.129165 O\n0.120835 0.351643 0.098188 O\n0.898357 0.129165 0.820667 O\n0.827693 0.642616 0.948189 O\n0.607384 0.422307 0.668499 O\n0.527203 0.656487 0.006654 O\n0.581501 0.948189 0.642616 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Ti",
"Zn",
"P",
"O"
],
"chemical_system": "O-P-Ti-Zn",
"density": 3.7391423117760563,
"density_atomic": 0.08816973769593796,
"volume": 340.25279856744,
"volume_molar": 6.830167489856833,
"formula_full": "Ti4 Zn2 P4 O20",
"formula_reduced": "Ti2Zn(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -238.91349185,
"energy_per_atom": -7.963783061666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -225.17349185,
"band_gap": 2.4001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0018933,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.834000Z",
"spacegroup": 43
},
{
"id": "mp-1520987",
"created_at": "2022-09-04T14:43:04.200568Z",
"structure_string": "Ba4 Sr4 Pr4 V4 O24\n1.0\n8.440778 0.000000 0.000000\n0.000000 8.445706 0.000000\n0.000000 0.000000 8.462124\nBa Sr Pr V O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.748407 0.747228 0.750381 Pr\n0.251593 0.252772 0.750381 Pr\n0.251593 0.747228 0.249619 Pr\n0.748407 0.252772 0.249619 Pr\n0.249190 0.253603 0.251719 V\n0.750810 0.746397 0.251719 V\n0.750810 0.253603 0.748281 V\n0.249190 0.746397 0.748281 V\n0.025049 0.230034 0.273220 O\n0.974951 0.769966 0.273220 O\n0.974951 0.230034 0.726780 O\n0.025049 0.769966 0.726780 O\n0.270003 0.027026 0.227381 O\n0.270003 0.972974 0.772619 O\n0.729997 0.972974 0.227381 O\n0.729997 0.027026 0.772619 O\n0.220961 0.281565 0.025196 O\n0.779039 0.281565 0.974804 O\n0.220961 0.718435 0.974804 O\n0.779039 0.718435 0.025196 O\n0.472478 0.285986 0.217236 O\n0.527522 0.714014 0.217236 O\n0.527522 0.285986 0.782764 O\n0.472478 0.714014 0.782764 O\n0.219159 0.474837 0.287954 O\n0.219159 0.525163 0.712046 O\n0.780841 0.525163 0.287954 O\n0.780841 0.474837 0.712046 O\n0.286246 0.222205 0.473881 O\n0.713754 0.222205 0.526119 O\n0.286246 0.777795 0.526119 O\n0.713754 0.777795 0.473881 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Pr",
"V",
"O"
],
"chemical_system": "Ba-O-Pr-Sr-V",
"density": 5.646157301764435,
"density_atomic": 0.06630742594851968,
"volume": 603.2506831294512,
"volume_molar": 9.08215131842928,
"formula_full": "Ba4 Sr4 Pr4 V4 O24",
"formula_reduced": "BaSrPrVO6",
"formula_anonymous": "ABCDE6",
"energy": -310.59033501,
"energy_per_atom": -7.76475837525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -287.30233501,
"band_gap": 1.6718000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.556000Z",
"spacegroup": 16
},
{
"id": "mp-559426",
"created_at": "2022-09-04T14:42:53.377218Z",
"structure_string": "Pr4 Zr4 O14\n1.0\n0.000000 5.420165 5.420165\n5.420165 0.000000 5.420165\n5.420165 5.420165 0.000000\nPr Zr O\n4 4 14\ndirect\n0.625000 0.125000 0.625000 Pr\n0.625000 0.625000 0.125000 Pr\n0.125000 0.625000 0.625000 Pr\n0.625000 0.625000 0.625000 Pr\n0.625000 0.125000 0.125000 Zr\n0.125000 0.625000 0.125000 Zr\n0.125000 0.125000 0.625000 Zr\n0.125000 0.125000 0.125000 Zr\n0.790672 0.790672 0.209328 O\n0.459328 0.040672 0.459328 O\n0.209328 0.790672 0.790672 O\n0.459328 0.459328 0.040672 O\n0.790672 0.209328 0.790672 O\n0.040672 0.040672 0.459328 O\n0.500000 0.500000 0.500000 O\n0.209328 0.790672 0.209328 O\n0.040672 0.459328 0.040672 O\n0.459328 0.040672 0.040672 O\n0.790672 0.209328 0.209328 O\n0.209328 0.209328 0.790672 O\n0.040672 0.459328 0.459328 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Zr",
"O"
],
"chemical_system": "O-Pr-Zr",
"density": 6.009375909448226,
"density_atomic": 0.06908045075705031,
"volume": 318.469259521366,
"volume_molar": 8.717575948048346,
"formula_full": "Pr4 Zr4 O14",
"formula_reduced": "Pr2Zr2O7",
"formula_anonymous": "A2B2C7",
"energy": -206.89117623,
"energy_per_atom": -9.40414437409091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -197.27317623,
"band_gap": 3.4620999999999995,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.53e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.400000Z",
"spacegroup": 227
},
{
"id": "mp-1193404",
"created_at": "2022-09-04T14:42:57.071645Z",
"structure_string": "Al4 H12 O12\n1.0\n5.019237 0.000000 0.000000\n0.000000 5.033902 0.000000\n0.000000 0.000000 7.048355\nAl H O\n4 12 12\ndirect\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.263438 0.293787 0.750000 H\n0.763438 0.206213 0.750000 H\n0.736562 0.706213 0.250000 H\n0.236562 0.793787 0.250000 H\n0.000000 0.500000 0.000000 H\n0.500000 0.000000 0.500000 H\n0.000000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.348628 0.852743 0.750000 H\n0.848628 0.647257 0.750000 H\n0.651372 0.147257 0.250000 H\n0.151372 0.352743 0.250000 H\n0.442615 0.376167 0.750000 O\n0.942615 0.123833 0.750000 O\n0.557385 0.623833 0.250000 O\n0.057385 0.876167 0.250000 O\n0.338309 0.848646 0.926560 O\n0.838309 0.651354 0.573440 O\n0.661691 0.151354 0.426560 O\n0.161691 0.348646 0.073440 O\n0.661691 0.151354 0.073440 O\n0.161691 0.348646 0.426560 O\n0.338309 0.848646 0.573440 O\n0.838309 0.651354 0.926560 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 2.9093319463475527,
"density_atomic": 0.15722724415764136,
"volume": 178.08618442695752,
"volume_molar": 3.830214535823065,
"formula_full": "Al4 H12 O12",
"formula_reduced": "Al(HO)3",
"formula_anonymous": "AB3C3",
"energy": -170.50129884,
"energy_per_atom": -6.089332101428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.25729884,
"band_gap": 5.7601,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.32e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.744000Z",
"spacegroup": 62
},
{
"id": "mp-850213",
"created_at": "2022-09-04T14:42:57.352657Z",
"structure_string": "Yb8 Br12 O2\n1.0\n4.733997 -8.199524 0.000000\n4.733997 8.199524 0.000000\n0.000000 0.000000 7.186689\nYb Br O\n8 12 2\ndirect\n0.203565 0.796435 0.002857 Yb\n0.333333 0.666667 0.409930 Yb\n0.203565 0.407129 0.002857 Yb\n0.592871 0.796435 0.002857 Yb\n0.407129 0.203565 0.502857 Yb\n0.666667 0.333333 0.909930 Yb\n0.796435 0.592871 0.502857 Yb\n0.796435 0.203565 0.502857 Yb\n0.137870 0.862130 0.384348 Br\n0.070645 0.535322 0.705707 Br\n0.137870 0.275739 0.384348 Br\n0.464678 0.929355 0.705707 Br\n0.464678 0.535322 0.705707 Br\n0.275739 0.137870 0.884348 Br\n0.724261 0.862130 0.384348 Br\n0.535322 0.464678 0.205707 Br\n0.862130 0.724261 0.884348 Br\n0.535322 0.070645 0.205707 Br\n0.929355 0.464678 0.205707 Br\n0.862130 0.137870 0.884348 Br\n0.333333 0.666667 0.100648 O\n0.666667 0.333333 0.600648 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Yb",
"Br",
"O"
],
"chemical_system": "Br-O-Yb",
"density": 7.069158914625808,
"density_atomic": 0.03943185553009327,
"volume": 557.9245436018152,
"volume_molar": 15.272273341040403,
"formula_full": "Yb8 Br12 O2",
"formula_reduced": "Yb4Br6O",
"formula_anonymous": "AB4C6",
"energy": -100.50490589,
"energy_per_atom": -4.568404813181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.72290589,
"band_gap": 4.251799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011735,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.569000Z",
"spacegroup": 186
},
{
"id": "mp-777672",
"created_at": "2022-09-04T14:42:53.389869Z",
"structure_string": "Li2 Fe2 F6\n1.0\n-3.235396 0.000000 0.000000\n-0.020415 -6.303720 0.000000\n-0.021831 -2.114396 5.939617\nLi Fe F\n2 2 6\ndirect\n0.498882 0.000120 0.995017 Li\n0.499685 0.498996 0.501589 Li\n0.997580 0.497678 0.000703 Fe\n0.997531 0.000146 0.500705 Fe\n0.498451 0.553258 0.186631 F\n0.496366 0.813658 0.447366 F\n0.988444 0.857382 0.862255 F\n0.988690 0.137288 0.142164 F\n0.495999 0.436217 0.818682 F\n0.497960 0.181402 0.564356 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.283862674991411,
"density_atomic": 0.0825500232389644,
"volume": 121.13866971366161,
"volume_molar": 7.295141204948191,
"formula_full": "Li2 Fe2 F6",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -59.75201605000001,
"energy_per_atom": -5.9752016050000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.46801605,
"band_gap": 3.2845,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999212,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.849000Z",
"spacegroup": 38
},
{
"id": "mp-766382",
"created_at": "2022-09-04T14:42:52.781432Z",
"structure_string": "La8 Ti8 Cr4 O36\n1.0\n5.452212 0.000000 0.000000\n0.000000 5.463542 0.000000\n0.000000 0.012667 23.705541\nLa Ti Cr O\n8 8 4 36\ndirect\n0.990214 0.242623 0.333268 La\n0.490214 0.757377 0.666732 La\n0.502999 0.750533 0.163908 La\n0.508991 0.750115 0.498562 La\n0.504338 0.754269 0.836132 La\n0.004338 0.245731 0.163868 La\n0.002999 0.249467 0.836092 La\n0.008991 0.249885 0.501438 La\n0.501856 0.249073 0.923733 Ti\n0.502286 0.248703 0.076017 Ti\n0.498844 0.250713 0.412330 Ti\n0.498945 0.250600 0.747189 Ti\n0.002286 0.751297 0.923983 Ti\n0.998844 0.749287 0.587670 Ti\n0.998945 0.749400 0.252811 Ti\n0.001856 0.750927 0.076267 Ti\n0.497463 0.250369 0.252783 Cr\n0.499747 0.249597 0.584906 Cr\n0.999747 0.750403 0.415094 Cr\n0.997463 0.749631 0.747217 Cr\n0.501768 0.274447 0.000023 O\n0.503144 0.291421 0.335302 O\n0.504583 0.295863 0.661778 O\n0.249866 0.001185 0.910040 O\n0.251116 0.999458 0.090118 O\n0.224097 0.031890 0.258566 O\n0.221649 0.033329 0.413129 O\n0.244319 0.004797 0.586168 O\n0.243769 0.001553 0.739944 O\n0.751116 0.000542 0.909882 O\n0.749866 0.998815 0.089960 O\n0.743769 0.998447 0.260056 O\n0.744319 0.995203 0.413832 O\n0.721649 0.966671 0.586871 O\n0.724097 0.968110 0.741434 O\n0.001768 0.725553 0.999977 O\n0.004583 0.704137 0.338222 O\n0.003144 0.708579 0.664698 O\n0.997677 0.787010 0.172846 O\n0.997921 0.792004 0.826301 O\n0.997084 0.798346 0.498406 O\n0.252354 0.500633 0.098254 O\n0.270788 0.522557 0.754939 O\n0.255751 0.513790 0.430408 O\n0.267232 0.516891 0.570931 O\n0.262652 0.510203 0.243774 O\n0.251423 0.501198 0.901720 O\n0.751423 0.498802 0.098280 O\n0.762652 0.489797 0.756226 O\n0.767232 0.483109 0.429069 O\n0.770788 0.477443 0.245061 O\n0.755751 0.486210 0.569592 O\n0.752354 0.499367 0.901746 O\n0.497921 0.207996 0.173699 O\n0.497084 0.201654 0.501594 O\n0.497677 0.212990 0.827154 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"La",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-La-O-Ti",
"density": 5.357141326897248,
"density_atomic": 0.07930327734031217,
"volume": 706.1498828060863,
"volume_molar": 7.5938106998495645,
"formula_full": "La8 Ti8 Cr4 O36",
"formula_reduced": "La2Ti2CrO9",
"formula_anonymous": "AB2C2D9",
"energy": -507.52168189,
"energy_per_atom": -9.062887176607143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -474.79368189,
"band_gap": 0.5782999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0021055,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.899000Z",
"spacegroup": 4
},
{
"id": "mp-1211176",
"created_at": "2022-09-04T14:42:53.605977Z",
"structure_string": "Li12 As2 S10 I2\n1.0\n3.655197 6.320814 0.000000\n-3.655197 6.320814 0.000000\n0.000000 4.164830 12.033385\nLi As S I\n12 2 10 2\ndirect\n0.480059 0.526027 0.507481 Li\n0.526027 0.480059 0.007481 Li\n0.043161 0.536414 0.490244 Li\n0.536414 0.043161 0.990244 Li\n0.346362 0.658979 0.729721 Li\n0.658979 0.346362 0.229721 Li\n0.139994 0.308125 0.727354 Li\n0.308125 0.139994 0.227354 Li\n0.975736 0.028670 0.999641 Li\n0.028670 0.975736 0.499641 Li\n0.799429 0.856785 0.729540 Li\n0.856785 0.799429 0.229540 Li\n0.015760 0.514614 0.990102 As\n0.514614 0.015760 0.490102 As\n0.202621 0.695488 0.927220 S\n0.695488 0.202621 0.427220 S\n0.195113 0.212563 0.924483 S\n0.212563 0.195113 0.424483 S\n0.450860 0.960014 0.671332 S\n0.960014 0.450860 0.171332 S\n0.135403 0.642041 0.619267 S\n0.642041 0.135403 0.119267 S\n0.711261 0.701622 0.926937 S\n0.701622 0.711261 0.426937 S\n0.756065 0.266834 0.742679 I\n0.266834 0.756065 0.242679 I\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Li",
"As",
"S",
"I"
],
"chemical_system": "As-I-Li-S",
"density": 2.411796439037139,
"density_atomic": 0.046759702686742996,
"volume": 556.0343309747209,
"volume_molar": 12.87891157123922,
"formula_full": "Li12 As2 S10 I2",
"formula_reduced": "Li6AsS5I",
"formula_anonymous": "ABC5D6",
"energy": -108.18279834999998,
"energy_per_atom": -4.160876859615384,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.39479835,
"band_gap": 1.5997999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0059555,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.596000Z",
"spacegroup": 9
}
]
}