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=volume&page=10249",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=volume&page=10247",
"results": [
{
"id": "mp-1199761",
"created_at": "2022-09-04T14:46:25.410535Z",
"structure_string": "Lu4 H32 S6 O40\n1.0\n0.000000 -6.649160 0.000000\n-6.884483 3.324580 0.000000\n4.205833 0.000000 -17.938449\nLu H S O\n4 32 6 40\ndirect\n0.146852 0.336495 0.393110 Lu\n0.810357 0.663505 0.106890 Lu\n0.853148 0.663505 0.606890 Lu\n0.189643 0.336495 0.893110 Lu\n0.494342 0.705512 0.481678 H\n0.788830 0.294488 0.018322 H\n0.505658 0.294488 0.518322 H\n0.211170 0.705512 0.981678 H\n0.279208 0.744480 0.487747 H\n0.534728 0.255520 0.012253 H\n0.720792 0.255520 0.512253 H\n0.465272 0.744480 0.987747 H\n0.200583 0.440729 0.248399 H\n0.759855 0.559271 0.251601 H\n0.799417 0.559271 0.751601 H\n0.240145 0.440729 0.748399 H\n0.370763 0.642289 0.304845 H\n0.728474 0.357711 0.195155 H\n0.629237 0.357711 0.695155 H\n0.271526 0.642289 0.804845 H\n0.692265 0.017992 0.393462 H\n0.674274 0.982008 0.106538 H\n0.307735 0.982008 0.606538 H\n0.325726 0.017992 0.893462 H\n0.836172 0.994988 0.455862 H\n0.841183 0.005012 0.044138 H\n0.163828 0.005012 0.544138 H\n0.158817 0.994988 0.955862 H\n0.052231 0.905622 0.356629 H\n0.146610 0.094378 0.143371 H\n0.947769 0.094378 0.643371 H\n0.853390 0.905622 0.856629 H\n0.310571 0.029449 0.345642 H\n0.281122 0.970551 0.154358 H\n0.689429 0.970551 0.654358 H\n0.718878 0.029449 0.845642 H\n0.247314 0.441914 0.588145 S\n0.805400 0.558086 0.911855 S\n0.752686 0.558086 0.411855 S\n0.194600 0.441914 0.088145 S\n0.691194 0.000000 0.250000 S\n0.308806 0.000000 0.750000 S\n0.224977 0.305601 0.513007 O\n0.919377 0.694399 0.986993 O\n0.775023 0.694399 0.486993 O\n0.080623 0.305601 0.013007 O\n0.481341 0.601391 0.603548 O\n0.879950 0.398609 0.896452 O\n0.518659 0.398609 0.396452 O\n0.120050 0.601391 0.103548 O\n0.093160 0.532570 0.583113 O\n0.560590 0.467430 0.916887 O\n0.906840 0.467430 0.416887 O\n0.439410 0.532570 0.083113 O\n0.191321 0.323695 0.645484 O\n0.867626 0.676305 0.854516 O\n0.808679 0.676305 0.354516 O\n0.132374 0.323695 0.145484 O\n0.904207 0.165485 0.289936 O\n0.738722 0.834515 0.210064 O\n0.095793 0.834515 0.710064 O\n0.261278 0.165485 0.789936 O\n0.527734 0.928683 0.305442 O\n0.599051 0.071317 0.194558 O\n0.472266 0.071317 0.694558 O\n0.400949 0.928683 0.805442 O\n0.351910 0.676239 0.454246 O\n0.675671 0.323761 0.045754 O\n0.648090 0.323761 0.545754 O\n0.324329 0.676239 0.954246 O\n0.263685 0.502102 0.300886 O\n0.761583 0.497898 0.199114 O\n0.736315 0.497898 0.699114 O\n0.238417 0.502102 0.800886 O\n0.810764 0.094426 0.436477 O\n0.716338 0.905574 0.063523 O\n0.189236 0.905574 0.563523 O\n0.283662 0.094426 0.936477 O\n0.179172 0.040931 0.366269 O\n0.138242 0.959069 0.133731 O\n0.820828 0.959069 0.633731 O\n0.861758 0.040931 0.866269 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Lu",
"H",
"S",
"O"
],
"chemical_system": "H-Lu-O-S",
"density": 3.1637222609795943,
"density_atomic": 0.09985983559525687,
"volume": 821.1509613570286,
"volume_molar": 6.030593505489448,
"formula_full": "Lu4 H32 S6 O40",
"formula_reduced": "Lu2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -500.22548043,
"energy_per_atom": -6.1003107369512195,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -472.74548043,
"band_gap": 5.1921,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0264396,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:33.827000Z",
"spacegroup": 15
},
{
"id": "mp-18778",
"created_at": "2022-09-04T14:43:18.995613Z",
"structure_string": "Zr4 W8 O32\n1.0\n9.364353 0.000000 0.000000\n0.000000 9.364353 0.000000\n0.000000 0.000000 9.364353\nZr W O\n4 8 32\ndirect\n0.001572 0.001572 0.001572 Zr\n0.498428 0.998428 0.501572 Zr\n0.501572 0.498428 0.998428 Zr\n0.998428 0.501572 0.498428 Zr\n0.654910 0.845090 0.154910 W\n0.845090 0.154910 0.654910 W\n0.154910 0.654910 0.845090 W\n0.345090 0.345090 0.345090 W\n0.599104 0.599104 0.599104 W\n0.900896 0.400896 0.099104 W\n0.099104 0.900896 0.400896 W\n0.400896 0.099104 0.900896 W\n0.762909 0.737091 0.262909 O\n0.737091 0.262909 0.762909 O\n0.262909 0.762909 0.737091 O\n0.237091 0.237091 0.237091 O\n0.510727 0.989273 0.010727 O\n0.989273 0.010727 0.510727 O\n0.010727 0.510727 0.989273 O\n0.489273 0.489273 0.489273 O\n0.714005 0.432555 0.054611 O\n0.214005 0.067445 0.945389 O\n0.285995 0.932555 0.445389 O\n0.067445 0.945389 0.214005 O\n0.204868 0.441255 0.446976 O\n0.446976 0.204868 0.441255 O\n0.441255 0.446976 0.204868 O\n0.058745 0.553024 0.704868 O\n0.946976 0.295132 0.558745 O\n0.558745 0.946976 0.295132 O\n0.053024 0.795132 0.941255 O\n0.553024 0.704868 0.058745 O\n0.941255 0.053024 0.795132 O\n0.704868 0.058745 0.553024 O\n0.795132 0.941255 0.053024 O\n0.295132 0.558745 0.946976 O\n0.785995 0.567445 0.554611 O\n0.554611 0.785995 0.567445 O\n0.567445 0.554611 0.785995 O\n0.932555 0.445389 0.285995 O\n0.054611 0.714005 0.432555 O\n0.432555 0.054611 0.714005 O\n0.945389 0.214005 0.067445 O\n0.445389 0.285995 0.932555 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Zr",
"W",
"O"
],
"chemical_system": "O-W-Zr",
"density": 4.747219103495827,
"density_atomic": 0.053582052653439766,
"volume": 821.1704819258239,
"volume_molar": 11.239100522987155,
"formula_full": "Zr4 W8 O32",
"formula_reduced": "Zr(WO4)2",
"formula_anonymous": "AB2C8",
"energy": -408.6270341,
"energy_per_atom": -9.286978047727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -351.1390341,
"band_gap": 3.6052,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000534,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.153000Z",
"spacegroup": 198
},
{
"id": "mp-1219757",
"created_at": "2022-09-04T14:44:12.783710Z",
"structure_string": "Rb6 Mo4 Cl16\n1.0\n3.645153 -6.401092 0.000000\n3.645153 6.401092 0.000000\n0.000000 0.000000 17.597284\nRb Mo Cl\n6 4 16\ndirect\n0.002438 0.000178 0.250000 Rb\n0.000178 0.002438 0.750000 Rb\n0.336083 0.669625 0.934688 Rb\n0.336083 0.669625 0.565312 Rb\n0.669625 0.336083 0.434688 Rb\n0.669625 0.336083 0.065312 Rb\n0.325929 0.648957 0.325940 Mo\n0.325929 0.648957 0.174060 Mo\n0.648957 0.325929 0.825940 Mo\n0.648957 0.325929 0.674060 Mo\n0.184158 0.351060 0.414947 Cl\n0.184254 0.833457 0.392813 Cl\n0.652639 0.856704 0.393066 Cl\n0.184158 0.351060 0.085053 Cl\n0.184254 0.833457 0.107187 Cl\n0.652639 0.856704 0.106934 Cl\n0.856704 0.652639 0.893066 Cl\n0.351060 0.184158 0.914947 Cl\n0.833457 0.184254 0.892813 Cl\n0.856704 0.652639 0.606934 Cl\n0.351060 0.184158 0.585053 Cl\n0.833457 0.184254 0.607187 Cl\n0.489720 0.481408 0.250000 Cl\n0.992547 0.456915 0.250000 Cl\n0.456915 0.992547 0.750000 Cl\n0.481408 0.489720 0.750000 Cl\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"Cl"
],
"chemical_system": "Cl-Mo-Rb",
"density": 2.9599867120144863,
"density_atomic": 0.03166123695939294,
"volume": 821.1934370519463,
"volume_molar": 19.020547958134692,
"formula_full": "Rb6 Mo4 Cl16",
"formula_reduced": "Rb3(MoCl4)2",
"formula_anonymous": "A2B3C8",
"energy": -121.35975246,
"energy_per_atom": -4.667682786923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.53575245999998,
"band_gap": 0.5133999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9995338,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.540000Z",
"spacegroup": 40
},
{
"id": "mp-732165",
"created_at": "2022-09-04T14:40:08.672360Z",
"structure_string": "K4 Zn4 Cl12 O8\n1.0\n10.631838 0.000000 0.000000\n0.000000 6.441848 0.000000\n0.000000 2.972191 11.990418\nK Zn Cl O\n4 4 12 8\ndirect\n0.352529 0.623653 0.625819 K\n0.852529 0.376347 0.874181 K\n0.647471 0.376347 0.374181 K\n0.147471 0.623653 0.125819 K\n0.384111 0.974002 0.330652 Zn\n0.884111 0.025998 0.169348 Zn\n0.615889 0.025998 0.669348 Zn\n0.115889 0.974002 0.830652 Zn\n0.381644 0.317283 0.249569 Cl\n0.881644 0.682717 0.250431 Cl\n0.618356 0.682717 0.750431 Cl\n0.118356 0.317283 0.749569 Cl\n0.221499 0.757011 0.365339 Cl\n0.721499 0.242989 0.134661 Cl\n0.778501 0.242989 0.634661 Cl\n0.278501 0.757011 0.865339 Cl\n0.564746 0.834689 0.411324 Cl\n0.064746 0.165311 0.088676 Cl\n0.435254 0.165311 0.588676 Cl\n0.935254 0.834689 0.911324 Cl\n0.440278 0.843309 0.135092 O\n0.940278 0.156691 0.364908 O\n0.559722 0.156691 0.864908 O\n0.059722 0.843309 0.635092 O\n0.451366 0.174451 0.896756 O\n0.951366 0.825549 0.603244 O\n0.548634 0.825549 0.103244 O\n0.048634 0.174451 0.396756 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"K",
"Zn",
"Cl",
"O"
],
"chemical_system": "Cl-K-O-Zn",
"density": 1.9643598659450128,
"density_atomic": 0.034096113991152165,
"volume": 821.2079537059828,
"volume_molar": 17.662249608746404,
"formula_full": "K4 Zn4 Cl12 O8",
"formula_reduced": "KZnCl3O2",
"formula_anonymous": "ABC2D3",
"energy": -101.07352631,
"energy_per_atom": -3.6097687967857146,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.78552631,
"band_gap": 1.8267,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.993443,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.530000Z",
"spacegroup": 14
},
{
"id": "mp-683791",
"created_at": "2022-09-04T14:40:03.176840Z",
"structure_string": "Mn4 In2 C20 Cl2 O20\n1.0\n8.834930 0.000000 0.000000\n-0.576427 9.948000 0.000000\n-0.312194 -4.742155 9.344000\nMn In C Cl O\n4 2 20 2 20\ndirect\n0.760050 0.758673 0.594689 Mn\n0.244955 0.722665 0.075327 Mn\n0.239950 0.241327 0.405311 Mn\n0.755045 0.277335 0.924673 Mn\n0.152940 0.004462 0.148331 In\n0.847060 0.995538 0.851669 In\n0.565521 0.821768 0.637989 C\n0.306580 0.396421 0.576862 C\n0.964476 0.720646 0.574778 C\n0.693420 0.603579 0.423138 C\n0.606542 0.213261 0.010516 C\n0.114577 0.672786 0.916920 C\n0.434479 0.178232 0.362011 C\n0.378158 0.786583 0.236045 C\n0.732302 0.640828 0.689558 C\n0.393458 0.786739 0.989484 C\n0.267698 0.359172 0.310442 C\n0.621842 0.213417 0.763955 C\n0.913396 0.279981 0.813326 C\n0.035524 0.279354 0.425222 C\n0.885423 0.327214 0.083080 C\n0.086604 0.720019 0.186674 C\n0.705016 0.471756 0.995540 C\n0.294984 0.528244 0.004460 C\n0.205785 0.101437 0.475672 C\n0.794215 0.898563 0.524328 C\n0.854108 0.955551 0.082491 Cl\n0.145892 0.044449 0.917509 Cl\n0.646775 0.503589 0.315884 O\n0.328751 0.404976 0.952887 O\n0.290438 0.438968 0.259095 O\n0.039396 0.636222 0.812540 O\n0.960604 0.363778 0.187460 O\n0.353225 0.496411 0.684116 O\n0.443319 0.858205 0.660073 O\n0.709562 0.561032 0.740905 O\n0.089916 0.694015 0.556239 O\n0.671249 0.595024 0.047113 O\n0.910084 0.305985 0.443761 O\n0.556681 0.141795 0.339927 O\n0.814378 0.985347 0.480320 O\n0.460561 0.821929 0.335638 O\n0.489094 0.824720 0.936573 O\n0.011919 0.283071 0.743489 O\n0.510906 0.175280 0.063427 O\n0.185622 0.014653 0.519680 O\n0.539439 0.178071 0.664362 O\n0.988081 0.716929 0.256511 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Mn",
"In",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-In-Mn-O",
"density": 2.184744295294929,
"density_atomic": 0.05844798159491411,
"volume": 821.24307273216,
"volume_molar": 10.303419546183303,
"formula_full": "Mn4 In2 C20 Cl2 O20",
"formula_reduced": "Mn2InC10ClO10",
"formula_anonymous": "ABC2D10E10",
"energy": -369.20696767,
"energy_per_atom": -7.691811826458333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -347.56696767,
"band_gap": 2.454,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004429,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.907000Z",
"spacegroup": 2
},
{
"id": "mp-1232255",
"created_at": "2022-09-04T14:43:14.651793Z",
"structure_string": "La8 Mg4 S16\n1.0\n7.738194 -0.059246 0.733768\n-0.125232 8.950727 1.406228\n0.338643 0.463112 11.964285\nLa Mg S\n8 4 16\ndirect\n0.133686 0.703661 0.659909 La\n0.866314 0.296339 0.340091 La\n0.247581 0.866000 0.999331 La\n0.752419 0.134000 0.000669 La\n0.367130 0.550761 0.337346 La\n0.632870 0.449239 0.662654 La\n0.358434 0.030847 0.342563 La\n0.641566 0.969153 0.657437 La\n0.142216 0.205506 0.685865 Mg\n0.857784 0.794494 0.314135 Mg\n0.247201 0.376456 0.989739 Mg\n0.752799 0.623544 0.010261 Mg\n0.094813 0.639231 0.892024 S\n0.905187 0.360769 0.107976 S\n0.118242 0.166640 0.892260 S\n0.881758 0.833360 0.107740 S\n0.146963 0.775960 0.385462 S\n0.853037 0.224040 0.614538 S\n0.198466 0.278944 0.385984 S\n0.801534 0.721056 0.614016 S\n0.296501 0.989130 0.618157 S\n0.703499 0.010870 0.381843 S\n0.299121 0.451370 0.603731 S\n0.700879 0.548630 0.396269 S\n0.389325 0.099666 0.110036 S\n0.610675 0.900334 0.889964 S\n0.408393 0.588499 0.105267 S\n0.591607 0.411501 0.894733 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"La",
"Mg",
"S"
],
"chemical_system": "La-Mg-S",
"density": 3.4808093798531745,
"density_atomic": 0.03409425451621129,
"volume": 821.2527417687467,
"volume_molar": 17.663212894526154,
"formula_full": "La8 Mg4 S16",
"formula_reduced": "La2MgS4",
"formula_anonymous": "AB2C4",
"energy": -168.79178836,
"energy_per_atom": -6.028278155714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.74378836,
"band_gap": 2.1637,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.798000Z",
"spacegroup": 2
},
{
"id": "mp-761078",
"created_at": "2022-09-04T14:45:10.118396Z",
"structure_string": "Na9 Ti20 O40\n1.0\n-6.873053 6.873053 4.346521\n6.873053 -6.873053 4.346521\n6.873053 6.873053 -4.346521\nNa Ti O\n9 20 40\ndirect\n0.850541 0.552033 0.900610 Na\n0.050069 0.149459 0.701491 Na\n0.399914 0.200159 0.600082 Na\n0.200168 0.600086 0.800245 Na\n0.447967 0.348578 0.298509 Na\n0.250000 0.750000 0.500000 Na\n0.799841 0.399923 0.199755 Na\n0.600077 0.799832 0.399918 Na\n0.651422 0.949931 0.099390 Na\n0.531324 0.580360 0.852266 Ti\n0.419640 0.271906 0.950965 Ti\n0.321966 0.975736 0.049050 Ti\n0.124275 0.876783 0.753170 Ti\n0.727084 0.678034 0.653770 Ti\n0.926685 0.272916 0.950950 Ti\n0.525149 0.075726 0.849324 Ti\n0.320941 0.468676 0.049035 Ti\n0.024264 0.073315 0.346230 Ti\n0.825031 0.475583 0.548990 Ti\n0.924274 0.773597 0.449423 Ti\n0.628895 0.875725 0.752508 Ti\n0.723959 0.174969 0.650552 Ti\n0.123217 0.876387 0.247492 Ti\n0.728094 0.679059 0.147734 Ti\n0.524417 0.073407 0.349448 Ti\n0.324174 0.474851 0.550577 Ti\n0.926593 0.276041 0.451010 Ti\n0.226403 0.675826 0.150676 Ti\n0.123613 0.371105 0.246830 Ti\n0.562923 0.691128 0.042851 O\n0.308872 0.351723 0.871795 O\n0.648277 0.520072 0.957149 O\n0.541548 0.199308 0.027978 O\n0.199283 0.028578 0.943035 O\n0.743752 0.800717 0.829296 O\n0.571800 0.714406 0.572387 O\n0.171330 0.513570 0.972022 O\n0.285594 0.857981 0.857393 O\n0.370873 0.114029 0.772086 O\n0.486430 0.458452 0.657760 O\n0.878333 0.635063 0.727451 O\n0.677987 0.036217 0.927894 O\n0.764196 0.292435 0.842857 O\n0.963783 0.891677 0.641770 O\n0.049283 0.721474 0.557426 O\n0.508143 0.950717 0.672191 O\n0.849117 0.121667 0.756729 O\n0.707565 0.550422 0.471761 O\n0.249907 0.322013 0.358230 O\n0.600523 0.228611 0.542663 O\n0.401212 0.629127 0.743155 O\n0.800692 0.828670 0.342240 O\n0.142019 0.999413 0.427613 O\n0.942140 0.399477 0.628087 O\n0.971422 0.914456 0.170704 O\n0.885971 0.658057 0.256845 O\n0.685947 0.057860 0.457337 O\n0.771389 0.314053 0.371913 O\n0.364937 0.092388 0.243271 O\n0.479928 0.437077 0.128205 O\n0.164048 0.491857 0.442574 O\n0.278526 0.835952 0.327809 O\n0.078661 0.235804 0.528239 O\n0.907612 0.150883 0.272549 O\n0.108323 0.750093 0.072106 O\n0.449578 0.921339 0.157143 O\n0.000587 0.428200 0.142607 O\n0.341943 0.598788 0.227914 O\n0.085544 0.256248 0.056965 O\n",
"nsites": 69,
"nelements": 3,
"elements": [
"Na",
"Ti",
"O"
],
"chemical_system": "Na-O-Ti",
"density": 3.647861788611035,
"density_atomic": 0.08401327823463213,
"volume": 821.2987452685387,
"volume_molar": 7.168082101476122,
"formula_full": "Na9 Ti20 O40",
"formula_reduced": "Na9Ti20O40",
"formula_anonymous": "A9B20C40",
"energy": -585.35948075,
"energy_per_atom": -8.483470735507247,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -557.87948075,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.4672973,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.740000Z",
"spacegroup": 82
},
{
"id": "mp-1097630",
"created_at": "2022-09-04T14:43:56.203463Z",
"structure_string": "Ta1 Cr1 Re2\n1.0\n-4.930513 5.364169 7.763506\n4.930513 -5.364169 7.763506\n4.930513 5.364169 -7.763506\nTa Cr Re\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ta\n0.000000 0.000000 0.000000 Cr\n0.000000 0.267165 0.267165 Re\n0.000000 0.732835 0.732835 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Cr",
"Re"
],
"chemical_system": "Cr-Re-Ta",
"density": 1.2239084260678552,
"density_atomic": 0.004870208415640466,
"volume": 821.3200870735164,
"volume_molar": 123.65262933430431,
"formula_full": "Ta1 Cr1 Re2",
"formula_reduced": "TaCrRe2",
"formula_anonymous": "ABC2",
"energy": -27.48340305,
"energy_per_atom": -6.8708507625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.48340305,
"band_gap": 0.2778999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9992191,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.528000Z",
"spacegroup": 71
},
{
"id": "mp-758619",
"created_at": "2022-09-04T14:39:24.770951Z",
"structure_string": "K8 P8 H8 O24 F8\n1.0\n14.266862 0.000000 0.000000\n0.000000 7.416713 0.000000\n0.000000 0.039525 7.762072\nK P H O F\n8 8 8 24 8\ndirect\n0.174381 0.122942 0.073629 K\n0.641972 0.196193 0.407309 K\n0.402070 0.194608 0.719129 K\n0.906459 0.491422 0.810090 K\n0.406459 0.508578 0.189910 K\n0.902070 0.805392 0.280871 K\n0.141972 0.803807 0.592691 K\n0.674381 0.877058 0.926371 K\n0.416198 0.054208 0.216692 P\n0.159654 0.301977 0.596725 P\n0.896062 0.297046 0.286785 P\n0.644263 0.352962 0.879647 P\n0.144263 0.647038 0.120353 P\n0.396062 0.702954 0.713215 P\n0.659654 0.698023 0.403275 P\n0.916198 0.945792 0.783308 P\n0.850964 0.128494 0.589791 H\n0.756584 0.312235 0.077627 H\n0.997760 0.423930 0.483116 H\n0.220150 0.456991 0.376480 H\n0.720150 0.543009 0.623520 H\n0.497760 0.576070 0.516884 H\n0.256584 0.687765 0.922373 H\n0.350964 0.871506 0.410209 H\n0.851288 0.108631 0.720494 O\n0.371666 0.148702 0.065986 O\n0.453213 0.164431 0.363801 O\n0.839645 0.163507 0.391743 O\n0.202468 0.199665 0.742981 O\n0.602271 0.217232 0.760758 O\n0.691576 0.258254 0.040660 O\n0.848271 0.380814 0.132459 O\n0.069385 0.406702 0.621735 O\n0.236517 0.420293 0.502785 O\n0.943798 0.449691 0.394921 O\n0.206024 0.497137 0.191239 O\n0.706024 0.502863 0.808761 O\n0.443798 0.550309 0.605079 O\n0.736517 0.579707 0.497215 O\n0.569385 0.593298 0.378265 O\n0.348271 0.619186 0.867541 O\n0.191576 0.741746 0.959340 O\n0.102271 0.782768 0.239242 O\n0.702468 0.800335 0.257019 O\n0.339645 0.836493 0.608257 O\n0.953213 0.835569 0.636199 O\n0.871666 0.851298 0.934014 O\n0.351288 0.891369 0.279506 O\n0.004831 0.055815 0.859603 F\n0.134717 0.154265 0.449098 F\n0.983746 0.185755 0.212325 F\n0.558003 0.456789 0.970414 F\n0.058003 0.543211 0.029586 F\n0.483746 0.814245 0.787675 F\n0.634717 0.845735 0.550902 F\n0.504831 0.944185 0.140397 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-K-O-P",
"density": 2.2332718112309116,
"density_atomic": 0.06818210826821725,
"volume": 821.329838902974,
"volume_molar": 8.832435536181846,
"formula_full": "K8 P8 H8 O24 F8",
"formula_reduced": "KPHO3F",
"formula_anonymous": "ABCDE3",
"energy": -352.95739284,
"energy_per_atom": -6.3028105864285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.77339284,
"band_gap": 5.1767,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001431,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.990000Z",
"spacegroup": 4
},
{
"id": "mp-772150",
"created_at": "2022-09-04T14:46:13.982204Z",
"structure_string": "Li4 Ti26 O44\n1.0\n5.046488 -5.789175 0.000000\n5.046488 5.789175 0.000000\n0.000000 0.000000 14.056681\nLi Ti O\n4 26 44\ndirect\n0.665889 0.665889 0.912819 Li\n0.165889 0.165889 0.587181 Li\n0.834111 0.834111 0.412819 Li\n0.334111 0.334111 0.087181 Li\n0.056525 0.798892 0.177648 Ti\n0.201108 0.943475 0.822352 Ti\n0.238382 0.761618 0.500000 Ti\n0.074022 0.567394 0.651411 Ti\n0.432606 0.925978 0.348589 Ti\n0.067394 0.574022 0.848589 Ti\n0.425978 0.932606 0.151411 Ti\n0.261618 0.738382 0.000000 Ti\n0.298892 0.556525 0.322352 Ti\n0.443475 0.701108 0.677648 Ti\n0.000000 0.000000 0.000000 Ti\n0.337536 0.337536 0.838645 Ti\n0.837536 0.837536 0.661355 Ti\n0.500000 0.500000 0.500000 Ti\n0.662464 0.662464 0.161355 Ti\n0.162464 0.162464 0.338645 Ti\n0.701108 0.443475 0.677648 Ti\n0.556525 0.298892 0.322352 Ti\n0.738382 0.261618 0.000000 Ti\n0.574022 0.067394 0.848589 Ti\n0.932606 0.425978 0.151411 Ti\n0.925978 0.432606 0.348589 Ti\n0.567394 0.074022 0.651411 Ti\n0.761618 0.238382 0.500000 Ti\n0.943475 0.201108 0.822352 Ti\n0.798892 0.056525 0.177648 Ti\n0.025066 0.782104 0.578668 O\n0.217896 0.974934 0.421331 O\n0.037057 0.788717 0.919680 O\n0.211283 0.962943 0.080320 O\n0.101784 0.599075 0.090687 O\n0.400925 0.898216 0.909313 O\n0.224808 0.724808 0.750000 O\n0.275192 0.775192 0.250000 O\n0.099075 0.601784 0.409313 O\n0.398216 0.900925 0.590687 O\n0.118099 0.375835 0.754323 O\n0.124165 0.381901 0.254323 O\n0.618099 0.875835 0.745677 O\n0.624165 0.881901 0.245677 O\n0.288717 0.537057 0.580320 O\n0.462943 0.711283 0.419680 O\n0.282104 0.525066 0.921331 O\n0.474934 0.717896 0.078669 O\n0.155502 0.155502 0.904394 O\n0.496550 0.496550 0.755045 O\n0.996550 0.996550 0.744955 O\n0.655502 0.655502 0.595606 O\n0.344498 0.344498 0.404394 O\n0.503450 0.503450 0.244955 O\n0.844498 0.844498 0.095606 O\n0.003450 0.003450 0.255045 O\n0.525066 0.282104 0.921331 O\n0.717896 0.474934 0.078669 O\n0.537057 0.288717 0.580320 O\n0.711283 0.462943 0.419680 O\n0.875835 0.618099 0.745677 O\n0.881901 0.624165 0.245677 O\n0.375835 0.118099 0.754323 O\n0.381901 0.124165 0.254323 O\n0.900925 0.398216 0.590687 O\n0.601784 0.099075 0.409313 O\n0.724808 0.224808 0.750000 O\n0.775192 0.275192 0.250000 O\n0.898216 0.400925 0.909313 O\n0.599075 0.101784 0.090687 O\n0.788717 0.037057 0.919680 O\n0.962943 0.211283 0.080320 O\n0.782104 0.025066 0.578668 O\n0.974934 0.217896 0.421331 O\n",
"nsites": 74,
"nelements": 3,
"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.9955703113609946,
"density_atomic": 0.090097556345054,
"volume": 821.3319317629008,
"volume_molar": 6.684022302376897,
"formula_full": "Li4 Ti26 O44",
"formula_reduced": "Li2Ti13O22",
"formula_anonymous": "A2B13C22",
"energy": -670.30467345,
"energy_per_atom": -9.058171262837838,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -640.07667345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.814000Z",
"spacegroup": 64
},
{
"id": "mp-1200874",
"created_at": "2022-09-04T14:46:58.850670Z",
"structure_string": "Ce16 Mg8 Ni16\n1.0\n7.569322 0.000000 0.000000\n0.000000 10.421412 0.000000\n0.000000 0.501206 10.412134\nCe Mg Ni\n16 8 16\ndirect\n0.665890 0.168159 0.672255 Ce\n0.165890 0.831841 0.827745 Ce\n0.334110 0.831841 0.327745 Ce\n0.834110 0.168159 0.172255 Ce\n0.670978 0.415906 0.417899 Ce\n0.170978 0.584094 0.082101 Ce\n0.329022 0.584094 0.582101 Ce\n0.829022 0.415906 0.917899 Ce\n0.168649 0.084961 0.586860 Ce\n0.668649 0.915039 0.913140 Ce\n0.831351 0.915039 0.413140 Ce\n0.331351 0.084961 0.086860 Ce\n0.332740 0.332764 0.836551 Ce\n0.832740 0.667236 0.663449 Ce\n0.667260 0.667236 0.163449 Ce\n0.167260 0.332764 0.336551 Ce\n0.500617 0.122941 0.379434 Mg\n0.000617 0.877059 0.120566 Mg\n0.499383 0.877059 0.620566 Mg\n0.999383 0.122941 0.879434 Mg\n0.500493 0.374114 0.128761 Mg\n0.000493 0.625886 0.371239 Mg\n0.499507 0.625886 0.871239 Mg\n0.999507 0.374114 0.628761 Mg\n0.872460 0.188572 0.449723 Ni\n0.372460 0.811428 0.050277 Ni\n0.127540 0.811428 0.550277 Ni\n0.627540 0.188572 0.949723 Ni\n0.625904 0.687037 0.438671 Ni\n0.125904 0.312963 0.061329 Ni\n0.374096 0.312963 0.561329 Ni\n0.874096 0.687037 0.938671 Ni\n0.630408 0.942395 0.184797 Ni\n0.130408 0.057605 0.315203 Ni\n0.369592 0.057605 0.815203 Ni\n0.869592 0.942395 0.684797 Ni\n0.870276 0.443380 0.189467 Ni\n0.370276 0.556620 0.310533 Ni\n0.129724 0.556620 0.810533 Ni\n0.629724 0.443380 0.689467 Ni\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Ce",
"Mg",
"Ni"
],
"chemical_system": "Ce-Mg-Ni",
"density": 6.824169626977218,
"density_atomic": 0.048700867405412344,
"volume": 821.340607078276,
"volume_molar": 12.365571869323077,
"formula_full": "Ce16 Mg8 Ni16",
"formula_reduced": "Ce2MgNi2",
"formula_anonymous": "AB2C2",
"energy": -212.75548872,
"energy_per_atom": -5.3188872179999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.75548872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.4205897,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.887000Z",
"spacegroup": 14
},
{
"id": "mp-542222",
"created_at": "2022-09-04T14:42:48.431173Z",
"structure_string": "Tb4 H32 S6 O40\n1.0\n3.382851 6.761669 0.000000\n-3.382851 6.761669 0.000000\n0.000000 3.988270 17.954100\nTb H S O\n4 32 6 40\ndirect\n0.811520 0.853487 0.392536 Tb\n0.146513 0.188480 0.107464 Tb\n0.188480 0.146513 0.607464 Tb\n0.853487 0.811520 0.892536 Tb\n0.289244 0.698512 0.339085 H\n0.301488 0.710756 0.160915 H\n0.710756 0.301488 0.660915 H\n0.698512 0.289244 0.839085 H\n0.151228 0.957029 0.350266 H\n0.042971 0.848772 0.149734 H\n0.848772 0.042971 0.649734 H\n0.957029 0.151228 0.850266 H\n0.718008 0.625019 0.302540 H\n0.374981 0.281992 0.197460 H\n0.281992 0.374981 0.697460 H\n0.625019 0.718008 0.802540 H\n0.761009 0.786845 0.244844 H\n0.213155 0.238991 0.255156 H\n0.238991 0.213155 0.755156 H\n0.786845 0.761009 0.744844 H\n0.536745 0.709311 0.491550 H\n0.290689 0.463255 0.008450 H\n0.463255 0.290689 0.508450 H\n0.709311 0.536745 0.991550 H\n0.788201 0.498623 0.482771 H\n0.501377 0.211799 0.017229 H\n0.211799 0.501377 0.517229 H\n0.498623 0.788201 0.982771 H\n0.665848 0.318169 0.393617 H\n0.681831 0.334152 0.106383 H\n0.334152 0.681831 0.606383 H\n0.318169 0.665848 0.893617 H\n0.837168 0.188419 0.454365 H\n0.811581 0.162832 0.045635 H\n0.162832 0.811581 0.545635 H\n0.188419 0.837168 0.954365 H\n0.674305 0.325695 0.250000 S\n0.325695 0.674305 0.750000 S\n0.810680 0.754127 0.590278 S\n0.245873 0.189320 0.909722 S\n0.189320 0.245873 0.409722 S\n0.754127 0.810680 0.090278 S\n0.143568 0.827720 0.357506 O\n0.172280 0.856432 0.142494 O\n0.856432 0.172280 0.642494 O\n0.827720 0.143568 0.857506 O\n0.758497 0.729129 0.297993 O\n0.270871 0.241503 0.202007 O\n0.241503 0.270871 0.702007 O\n0.729129 0.758497 0.797993 O\n0.674321 0.641166 0.457190 O\n0.358834 0.325679 0.042810 O\n0.325679 0.358834 0.542810 O\n0.641166 0.674321 0.957190 O\n0.717233 0.198612 0.435935 O\n0.801388 0.282767 0.064065 O\n0.282767 0.801388 0.564065 O\n0.198612 0.717233 0.935935 O\n0.715780 0.113328 0.287370 O\n0.886672 0.284220 0.212630 O\n0.284220 0.886672 0.712630 O\n0.113328 0.715780 0.787370 O\n0.582470 0.485197 0.307053 O\n0.514803 0.417530 0.192947 O\n0.417530 0.514803 0.692947 O\n0.485197 0.582470 0.807053 O\n0.934303 0.778196 0.517745 O\n0.221804 0.065697 0.982255 O\n0.065697 0.221804 0.482255 O\n0.778196 0.934303 0.017745 O\n0.570547 0.910415 0.581713 O\n0.089585 0.429453 0.918287 O\n0.429453 0.089585 0.418287 O\n0.910415 0.570547 0.081713 O\n0.876152 0.523121 0.603157 O\n0.476879 0.123848 0.896843 O\n0.123848 0.476879 0.396843 O\n0.523121 0.876152 0.103157 O\n0.870049 0.804996 0.651415 O\n0.195004 0.129951 0.848585 O\n0.129951 0.195004 0.348585 O\n0.804996 0.870049 0.151415 O\n",
"nsites": 82,
"nelements": 4,
"elements": [
"Tb",
"H",
"S",
"O"
],
"chemical_system": "H-O-S-Tb",
"density": 3.0332137253477454,
"density_atomic": 0.09983514208386116,
"volume": 821.3540671993064,
"volume_molar": 6.032085129844784,
"formula_full": "Tb4 H32 S6 O40",
"formula_reduced": "Tb2H16S3O20",
"formula_anonymous": "A2B3C16D20",
"energy": -500.91379824,
"energy_per_atom": -6.108704856585366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -473.43379824,
"band_gap": 5.373399999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.822000Z",
"spacegroup": 15
}
]
}