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=-nelements&page=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=54",
"results": [
{
"id": "mp-1173587",
"created_at": "2022-09-04T14:42:55.674296Z",
"structure_string": "Na2 Mn4 Fe2 Ag2 P6 O24\n1.0\n5.497811 6.436640 0.000000\n-5.497811 6.436640 0.000000\n0.000000 4.924411 8.593749\nNa Mn Fe Ag P O\n2 4 2 2 6 24\ndirect\n0.268404 0.438737 0.161453 Na\n0.561263 0.731596 0.838547 Na\n0.324786 0.918868 0.158349 Mn\n0.206666 0.793334 0.000000 Mn\n0.081132 0.675214 0.841651 Mn\n0.702195 0.297805 0.500000 Mn\n0.948493 0.338877 0.655946 Fe\n0.661123 0.051507 0.344054 Fe\n0.945290 0.054710 0.000000 Ag\n0.985357 0.014643 0.500000 Ag\n0.757121 0.625043 0.059844 P\n0.677658 0.322342 0.000000 P\n0.374957 0.242879 0.940156 P\n0.695280 0.698924 0.492458 P\n0.345461 0.654539 0.500000 P\n0.301076 0.304720 0.507542 P\n0.454869 0.089342 0.888601 O\n0.856891 0.347420 0.872902 O\n0.546262 0.363858 0.912514 O\n0.301276 0.174034 0.124808 O\n0.113189 0.919528 0.137161 O\n0.373708 0.725406 0.097623 O\n0.274594 0.626292 0.902377 O\n0.080472 0.886811 0.862839 O\n0.825966 0.698724 0.875192 O\n0.190411 0.305678 0.417254 O\n0.636142 0.453738 0.087486 O\n0.652580 0.143109 0.127098 O\n0.366639 0.824442 0.368122 O\n0.378695 0.500398 0.434832 O\n0.910658 0.545131 0.111399 O\n0.182033 0.277653 0.676161 O\n0.836577 0.181758 0.648407 O\n0.803648 0.530942 0.515481 O\n0.469058 0.196352 0.484519 O\n0.818242 0.163423 0.351593 O\n0.722347 0.817967 0.323839 O\n0.499602 0.621305 0.565168 O\n0.175558 0.633361 0.631878 O\n0.694322 0.809589 0.582746 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Na",
"Mn",
"Fe",
"Ag",
"P",
"O"
],
"chemical_system": "Ag-Fe-Mn-Na-O-P",
"density": 3.175133618764354,
"density_atomic": 0.06576552706019533,
"volume": 608.2213857023896,
"volume_molar": 9.156986994855105,
"formula_full": "Na2 Mn4 Fe2 Ag2 P6 O24",
"formula_reduced": "NaMn2FeAg(PO4)3",
"formula_anonymous": "ABCD2E3F12",
"energy": -289.83107223,
"energy_per_atom": -7.24577680575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.15907223,
"band_gap": 0.0689999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.975000Z",
"spacegroup": 5
},
{
"id": "mp-1223631",
"created_at": "2022-09-04T14:48:21.293767Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n4.662290 2.698246 0.000000\n-4.662290 2.698246 0.000000\n0.000000 1.880391 20.605030\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.084493 0.910154 0.263054 K\n0.910154 0.084493 0.763054 K\n0.335745 0.168993 0.497971 Mg\n0.827013 0.658682 0.999800 Mg\n0.658682 0.827013 0.499800 Mg\n0.168993 0.335745 0.997971 Mg\n0.000397 0.500773 0.499601 Mg\n0.500773 0.000397 0.999601 Mg\n0.725565 0.211556 0.366015 Al\n0.211556 0.725565 0.866015 Al\n0.788940 0.279114 0.133777 Si\n0.279114 0.788940 0.633777 Si\n0.389991 0.548858 0.363232 Si\n0.456777 0.612329 0.133803 Si\n0.612329 0.456777 0.633803 Si\n0.548858 0.389991 0.863232 Si\n0.559419 0.391942 0.335756 O\n0.612863 0.435504 0.163232 O\n0.435504 0.612863 0.663232 O\n0.391942 0.559419 0.835756 O\n0.567494 0.879511 0.333391 O\n0.112799 0.432299 0.162123 O\n0.432299 0.112799 0.662123 O\n0.879511 0.567494 0.833391 O\n0.079927 0.398213 0.333560 O\n0.613461 0.935554 0.162357 O\n0.935554 0.613461 0.662357 O\n0.398213 0.079927 0.833560 O\n0.688786 0.182079 0.451894 O\n0.811389 0.307212 0.055133 O\n0.307212 0.811389 0.555133 O\n0.182079 0.688786 0.951894 O\n0.357258 0.523485 0.444357 O\n0.483843 0.641264 0.055111 O\n0.641264 0.483843 0.555111 O\n0.523485 0.357258 0.944357 O\n0.148110 0.980598 0.044897 O\n0.980598 0.148110 0.544897 O\n0.015642 0.841965 0.450937 F\n0.841965 0.015642 0.950937 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"K",
"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.679315453674959,
"density_atomic": 0.07715710406443703,
"volume": 518.422774999362,
"volume_molar": 7.805037310589918,
"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
"energy": -290.19231674,
"energy_per_atom": -7.254807918500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.15431674,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.999628,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:46.970000Z",
"spacegroup": 9
},
{
"id": "mp-766677",
"created_at": "2022-09-04T14:48:26.280407Z",
"structure_string": "Li12 V1 Ni3 P4 C4 O28\n1.0\n6.488303 0.000000 0.000000\n0.000000 8.364129 0.000000\n0.000000 0.902290 9.974572\nLi V Ni P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.901050 0.615292 Li\n0.000000 0.901485 0.116013 Li\n0.227761 0.721516 0.875891 Li\n0.772239 0.721516 0.875891 Li\n0.229338 0.720864 0.376464 Li\n0.770662 0.720864 0.376464 Li\n0.725552 0.279721 0.629218 Li\n0.274448 0.279721 0.629218 Li\n0.727982 0.278595 0.120817 Li\n0.272018 0.278595 0.120817 Li\n0.500000 0.099405 0.884326 Li\n0.500000 0.100235 0.383808 Li\n0.000000 0.328619 0.396050 V\n0.500000 0.667527 0.603922 Ni\n0.500000 0.667852 0.103754 Ni\n0.000000 0.333957 0.896254 Ni\n0.000000 0.587186 0.639832 P\n0.000000 0.586535 0.136817 P\n0.500000 0.415351 0.862605 P\n0.500000 0.415171 0.362008 P\n0.500000 0.960488 0.649467 C\n0.500000 0.960444 0.149342 C\n0.000000 0.041071 0.850082 C\n0.000000 0.034172 0.348628 C\n0.500000 0.925719 0.525644 O\n0.000000 0.893987 0.817725 O\n0.500000 0.925257 0.025826 O\n0.500000 0.840894 0.742641 O\n0.000000 0.885920 0.320239 O\n0.500000 0.840896 0.242832 O\n0.186967 0.691702 0.588315 O\n0.813033 0.691702 0.588315 O\n0.187245 0.690798 0.085225 O\n0.812755 0.690798 0.085225 O\n0.500000 0.582364 0.916979 O\n0.000000 0.562886 0.796461 O\n0.500000 0.581647 0.417602 O\n0.000000 0.566070 0.293083 O\n0.500000 0.439190 0.705593 O\n0.000000 0.419894 0.586813 O\n0.500000 0.440565 0.205430 O\n0.000000 0.418578 0.083589 O\n0.313217 0.310049 0.912643 O\n0.686783 0.310049 0.912643 O\n0.683192 0.308127 0.413492 O\n0.316808 0.308127 0.413492 O\n0.000000 0.160750 0.756823 O\n0.500000 0.107145 0.681573 O\n0.000000 0.150082 0.252780 O\n0.000000 0.075405 0.973508 O\n0.500000 0.107318 0.180823 O\n0.000000 0.072141 0.471710 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Li",
"V",
"Ni",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Ni-O-P-V",
"density": 2.853616061254071,
"density_atomic": 0.09606323965163158,
"volume": 541.3100806153877,
"volume_molar": 6.268933654370794,
"formula_full": "Li12 V1 Ni3 P4 C4 O28",
"formula_reduced": "Li12VNi3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -367.60726048,
"energy_per_atom": -7.069370393846153,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -339.04826048,
"band_gap": 1.5977,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.916327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:44.666000Z",
"spacegroup": 6
},
{
"id": "mp-1218662",
"created_at": "2022-09-04T14:41:08.562472Z",
"structure_string": "Sr6 Ce2 Y4 Fe3 Cu3 O24\n1.0\n-3.862595 3.862595 0.000000\n-7.725831 -3.863236 0.001982\n-0.001922 3.860673 12.643239\nSr Ce Y Fe Cu O\n6 2 4 3 3 24\ndirect\n0.730865 0.645898 0.392372 Sr\n0.412713 0.282361 0.392214 Sr\n0.073824 0.963071 0.389282 Sr\n0.101943 0.686460 0.609654 Sr\n0.752046 0.386058 0.609850 Sr\n0.427395 0.036704 0.608505 Sr\n0.565787 0.464914 0.903510 Ce\n0.896426 0.803540 0.903609 Ce\n0.265540 0.868918 0.100002 Y\n0.602052 0.197481 0.098414 Y\n0.933869 0.532890 0.099374 Y\n0.231598 0.134589 0.902215 Y\n0.993482 0.253526 0.259510 Fe\n0.327356 0.586150 0.259137 Fe\n0.841761 0.078724 0.737754 Fe\n0.667274 0.916244 0.249209 Cu\n0.166309 0.415976 0.751407 Cu\n0.498174 0.752172 0.751480 Cu\n0.225872 0.639083 0.409174 O\n0.894922 0.300624 0.409533 O\n0.556936 0.971396 0.414731 O\n0.612080 0.693258 0.582580 O\n0.277814 0.362040 0.582332 O\n0.940789 0.029723 0.588700 O\n0.830494 0.334938 0.999615 O\n0.503458 0.997981 0.999208 O\n0.167330 0.666492 0.999369 O\n0.666810 0.666492 0.999369 O\n0.334953 0.334938 0.999615 O\n0.999353 0.997981 0.999208 O\n0.684498 0.407891 0.223518 O\n0.345544 0.077239 0.225243 O\n0.020743 0.739232 0.224983 O\n0.146382 0.927618 0.775443 O\n0.816672 0.591656 0.774530 O\n0.486429 0.256052 0.775816 O\n0.317142 0.591656 0.774530 O\n0.981704 0.256052 0.775816 O\n0.650556 0.927618 0.775443 O\n0.515040 0.739232 0.224983 O\n0.184092 0.407891 0.223518 O\n0.851975 0.077239 0.225243 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Y",
"Fe",
"Cu",
"O"
],
"chemical_system": "Ce-Cu-Fe-O-Sr-Y",
"density": 5.585302510729184,
"density_atomic": 0.0742062742259939,
"volume": 565.9898767062436,
"volume_molar": 8.115406443476296,
"formula_full": "Sr6 Ce2 Y4 Fe3 Cu3 O24",
"formula_reduced": "Sr6Ce2Y4Fe3(CuO8)3",
"formula_anonymous": "A2B3C3D4E6F24",
"energy": -324.00244239000006,
"energy_per_atom": -7.714343866428573,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.74644239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9992478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.419000Z",
"spacegroup": 8
},
{
"id": "mp-1216341",
"created_at": "2022-09-04T14:42:57.489911Z",
"structure_string": "Zn9 Si2 Te3 P4 Pb9 O42\n1.0\n-4.278911 7.411290 0.000000\n-4.283573 -7.413982 -5.263790\n-4.278530 -7.411071 10.519402\nZn Si Te P Pb O\n9 2 3 4 9 42\ndirect\n0.999778 0.666592 0.082104 Zn\n0.000451 0.331564 0.417320 Zn\n0.999709 0.998920 0.749169 Zn\n0.748293 0.167370 0.832420 Zn\n0.749129 0.833333 0.166667 Zn\n0.748503 0.499297 0.500913 Zn\n0.251567 0.335102 0.916014 Zn\n0.251081 0.000075 0.251229 Zn\n0.251620 0.667747 0.584164 Zn\n0.666973 0.404755 0.929383 Si\n0.332835 0.261912 0.403950 Si\n0.999966 0.333333 0.666667 Te\n0.000194 0.000311 0.000110 Te\n0.999773 0.666356 0.333223 Te\n0.666391 0.070501 0.262722 P\n0.666675 0.736934 0.595870 P\n0.333167 0.596166 0.070611 P\n0.333872 0.929732 0.737464 P\n0.592330 0.068884 0.530297 Pb\n0.598586 0.725125 0.866600 Pb\n0.596427 0.397025 0.198707 Pb\n0.006861 0.941541 0.466734 Pb\n0.993149 0.597783 0.803036 Pb\n0.000695 0.269642 0.134626 Pb\n0.406365 0.004395 0.000425 Pb\n0.401545 0.662272 0.332908 Pb\n0.404144 0.333333 0.666667 Pb\n0.666365 0.639325 0.693557 O\n0.667089 0.299678 0.034158 O\n0.666133 0.972970 0.359979 O\n0.333483 0.027342 0.639776 O\n0.333185 0.693697 0.973354 O\n0.333252 0.366988 0.299176 O\n0.475675 0.736126 0.538724 O\n0.466820 0.404164 0.869118 O\n0.475524 0.069734 0.204679 O\n0.800077 0.901439 0.622044 O\n0.806140 0.578534 0.955364 O\n0.798663 0.235906 0.288159 O\n0.723426 0.685917 0.513400 O\n0.727453 0.351441 0.842615 O\n0.725381 0.020249 0.180595 O\n0.200825 0.930541 0.794609 O\n0.201110 0.596932 0.128655 O\n0.193538 0.262503 0.464215 O\n0.524109 0.980749 0.819934 O\n0.524537 0.646418 0.152738 O\n0.533397 0.315226 0.490718 O\n0.276593 0.765227 0.711290 O\n0.274597 0.430761 0.045174 O\n0.272242 0.088133 0.377969 O\n0.122596 0.200504 0.705362 O\n0.126391 0.870237 0.041266 O\n0.122088 0.533503 0.372394 O\n0.784866 0.178878 0.695653 O\n0.784690 0.848055 0.029698 O\n0.783171 0.514058 0.362503 O\n0.092631 0.739643 0.475564 O\n0.090248 0.405613 0.809026 O\n0.092867 0.074329 0.142504 O\n0.216731 0.466163 0.627971 O\n0.216191 0.133163 0.960940 O\n0.214888 0.796430 0.292067 O\n0.877423 0.927024 0.857769 O\n0.876034 0.592338 0.190829 O\n0.875609 0.261053 0.524308 O\n0.910335 0.487789 0.637680 O\n0.906610 0.152609 0.970830 O\n0.906937 0.818611 0.303636 O\n",
"nsites": 69,
"nelements": 6,
"elements": [
"Zn",
"Si",
"Te",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-Si-Te-Zn",
"density": 6.115393309632211,
"density_atomic": 0.06889624870666948,
"volume": 1001.5059062761493,
"volume_molar": 8.740883390675853,
"formula_full": "Zn9 Si2 Te3 P4 Pb9 O42",
"formula_reduced": "Zn9Si2Te3P4(Pb3O14)3",
"formula_anonymous": "A2B3C4D9E9F42",
"energy": -435.82253263,
"energy_per_atom": -6.31626858884058,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.96853263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0039568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.342000Z",
"spacegroup": 5
},
{
"id": "mp-1217748",
"created_at": "2022-09-04T14:42:59.812056Z",
"structure_string": "Te4 H4 Pb12 C2 Cl3 O29\n1.0\n7.746926 0.000000 0.000000\n-0.004003 11.177287 0.000000\n-2.025535 -5.567177 10.634340\nTe H Pb C Cl O\n4 4 12 2 3 29\ndirect\n0.862333 0.086966 0.576144 Te\n0.637160 0.510169 0.423127 Te\n0.138977 0.914267 0.422857 Te\n0.362381 0.490350 0.577109 Te\n0.321103 0.971250 0.058544 H\n0.171692 0.906735 0.942808 H\n0.672337 0.031755 0.943267 H\n0.829801 0.087299 0.057333 H\n0.493902 0.094764 0.367872 Pb\n0.024007 0.715767 0.609403 Pb\n0.521446 0.894880 0.609563 Pb\n0.977826 0.284342 0.390543 Pb\n0.661344 0.734114 0.276396 Pb\n0.838516 0.455660 0.721514 Pb\n0.340149 0.263292 0.717944 Pb\n0.160925 0.543560 0.277269 Pb\n0.021080 0.798088 0.107441 Pb\n0.478519 0.690388 0.893512 Pb\n0.977761 0.202742 0.892579 Pb\n0.521647 0.310877 0.106237 Pb\n0.750276 0.485189 0.999760 C\n0.248881 0.515808 0.999672 C\n0.843204 0.806391 0.827590 Cl\n0.343180 0.021045 0.827088 Cl\n0.159416 0.193068 0.171978 Cl\n0.750562 0.601054 0.999562 O\n0.248516 0.400458 0.000706 O\n0.956616 0.781181 0.286908 O\n0.542395 0.492534 0.713253 O\n0.042761 0.220081 0.712356 O\n0.456866 0.508323 0.287270 O\n0.713737 0.476292 0.096739 O\n0.786511 0.379185 0.903228 O\n0.288777 0.525087 0.903922 O\n0.209155 0.621657 0.095413 O\n0.666569 0.960320 0.453335 O\n0.834447 0.505437 0.544286 O\n0.333373 0.037488 0.545658 O\n0.165766 0.495995 0.455956 O\n0.992438 0.068448 0.439940 O\n0.507131 0.627303 0.558632 O\n0.005991 0.931646 0.557481 O\n0.492869 0.373507 0.441895 O\n0.235158 0.920169 0.289462 O\n0.267170 0.631489 0.710019 O\n0.764560 0.079050 0.708225 O\n0.733125 0.369731 0.290620 O\n0.746014 0.231846 0.559803 O\n0.755022 0.670104 0.437409 O\n0.253498 0.767185 0.437029 O\n0.240531 0.332951 0.563731 O\n0.252669 0.885114 0.001035 O\n0.746016 0.114313 0.005177 O\n0.653892 0.983291 0.203402 O\n",
"nsites": 54,
"nelements": 6,
"elements": [
"Te",
"H",
"Pb",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Pb-Te",
"density": 6.483285819038932,
"density_atomic": 0.05864316595090582,
"volume": 920.8234092478409,
"volume_molar": 10.269126269617747,
"formula_full": "Te4 H4 Pb12 C2 Cl3 O29",
"formula_reduced": "Te4H4Pb12C2Cl3O29",
"formula_anonymous": "A2B3C4D4E12F29",
"energy": -321.92878624,
"energy_per_atom": -5.96164418962963,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.16378624,
"band_gap": 0.5747,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9991671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.017000Z",
"spacegroup": 1
},
{
"id": "mp-772717",
"created_at": "2022-09-04T14:42:53.045590Z",
"structure_string": "Na4 Li8 Fe4 P4 C4 O28\n1.0\n6.591002 0.000000 0.000000\n-0.105878 8.628307 0.000000\n-0.003275 -0.428389 10.130730\nNa Li Fe P C O\n4 8 4 4 4 28\ndirect\n0.256083 0.083619 0.620956 Na\n0.999722 0.255761 0.373188 Na\n0.999793 0.258213 0.875401 Na\n0.502850 0.743599 0.626704 Na\n0.263876 0.078679 0.124929 Li\n0.480829 0.274028 0.378249 Li\n0.481096 0.274961 0.881646 Li\n0.511376 0.733093 0.121121 Li\n0.983519 0.731758 0.119612 Li\n0.981921 0.726578 0.621090 Li\n0.743556 0.912799 0.371923 Li\n0.749276 0.910077 0.878748 Li\n0.746342 0.345238 0.109215 Fe\n0.743440 0.351042 0.607334 Fe\n0.246050 0.651897 0.388488 Fe\n0.250712 0.655773 0.895767 Fe\n0.254798 0.409803 0.147964 P\n0.246648 0.417372 0.647481 P\n0.745108 0.592054 0.349779 P\n0.750223 0.591928 0.857127 P\n0.747039 0.038757 0.137259 C\n0.756137 0.045491 0.639489 C\n0.258125 0.948582 0.352690 C\n0.258376 0.955605 0.867798 C\n0.276546 0.097052 0.337804 O\n0.277124 0.102795 0.850786 O\n0.752743 0.086090 0.016788 O\n0.751182 0.086941 0.517113 O\n0.739638 0.141012 0.235841 O\n0.732770 0.150766 0.734687 O\n0.059639 0.313520 0.111470 O\n0.432508 0.308514 0.092206 O\n0.056115 0.313950 0.613196 O\n0.430334 0.325443 0.587534 O\n0.273379 0.427337 0.301550 O\n0.731686 0.429226 0.408089 O\n0.271871 0.433450 0.800353 O\n0.729626 0.428462 0.913212 O\n0.254672 0.574167 0.091901 O\n0.754919 0.573686 0.195755 O\n0.228829 0.579310 0.589963 O\n0.768314 0.574366 0.703636 O\n0.561028 0.695819 0.389922 O\n0.932384 0.687169 0.403230 O\n0.566388 0.697978 0.895010 O\n0.936813 0.684868 0.914460 O\n0.242299 0.854648 0.249146 O\n0.244075 0.857942 0.765899 O\n0.254459 0.891462 0.469414 O\n0.253139 0.902671 0.986224 O\n0.747949 0.892184 0.161653 O\n0.782673 0.902462 0.669202 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Li-Na-O-P",
"density": 2.855696944250436,
"density_atomic": 0.09025797179815667,
"volume": 576.1263959740561,
"volume_molar": 6.6721427925139665,
"formula_full": "Na4 Li8 Fe4 P4 C4 O28",
"formula_reduced": "NaLi2FePCO7",
"formula_anonymous": "ABCDE2F7",
"energy": -371.67680911,
"energy_per_atom": -7.147630944423077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.41680911,
"band_gap": 3.8388,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000734,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.653000Z",
"spacegroup": 1
},
{
"id": "mp-1235974",
"created_at": "2022-09-04T14:42:50.638197Z",
"structure_string": "Rb1 Li1 Cu2 H3 S2 O10\n1.0\n-4.609523 -3.216733 1.703007\n4.596171 -3.190794 -1.686723\n5.153922 -3.210664 5.986991\nRb Li Cu H S O\n1 1 2 3 2 10\ndirect\n0.465627 0.003177 0.532619 Rb\n0.133752 0.557193 0.310913 Li\n0.018954 0.484606 0.989098 Cu\n0.530754 0.989119 0.989729 Cu\n0.744015 0.535563 0.720853 H\n0.381389 0.447168 0.159261 H\n0.598569 0.526611 0.874091 H\n0.078501 0.175482 0.745729 S\n0.875745 0.819700 0.307536 S\n0.798933 0.022507 0.794788 O\n0.181882 0.405894 0.795455 O\n0.156261 0.945773 0.275886 O\n0.783536 0.570222 0.275675 O\n0.701652 0.441582 0.856133 O\n0.303876 0.581812 0.112439 O\n0.189245 0.958513 0.849460 O\n0.786546 0.044275 0.172821 O\n0.153746 0.298084 0.549810 O\n0.775664 0.733640 0.491704 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Li",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Li-O-Rb-S",
"density": 3.191734186100622,
"density_atomic": 0.08176458226447515,
"volume": 232.37445204016,
"volume_molar": 7.3652192590195416,
"formula_full": "Rb1 Li1 Cu2 H3 S2 O10",
"formula_reduced": "RbLiCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.09965688,
"energy_per_atom": -5.794718783157895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -103.22965687999998,
"band_gap": 0.2804999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9913477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.288000Z",
"spacegroup": 8
},
{
"id": "mp-1574878",
"created_at": "2022-09-04T14:42:51.319674Z",
"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.216727 5.196159 6.743773\n-0.216073 -5.199244 6.745890\n8.835480 0.022434 0.000355\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.487751 0.261987 0.914371 Na\n0.986537 0.763832 0.915700 Na\n0.132843 0.874665 0.264833 Na\n0.633842 0.374675 0.265458 Na\n0.375463 0.115436 0.266137 Na\n0.875545 0.615981 0.264704 Na\n0.861916 0.130278 0.728338 Na\n0.366611 0.626110 0.730137 Na\n0.619738 0.887925 0.728385 Na\n0.123713 0.383339 0.730553 Na\n0.512933 0.737695 0.105999 Li\n0.013045 0.236206 0.105478 Li\n0.263593 0.486357 0.343175 Co\n0.763041 0.987653 0.344302 Co\n0.229578 0.013121 0.646422 Co\n0.736980 0.520204 0.646056 Co\n0.484887 0.764450 0.410535 P\n0.985643 0.265100 0.410475 P\n0.511890 0.238148 0.582509 P\n0.012936 0.736801 0.583300 P\n0.731549 0.018846 0.059409 C\n0.230663 0.519401 0.058940 C\n0.273184 0.976801 0.948863 C\n0.772842 0.477145 0.949506 C\n0.320629 0.928825 0.081946 O\n0.821564 0.428383 0.082075 O\n0.845848 0.907179 0.117331 O\n0.344192 0.405862 0.115158 O\n0.630513 0.117875 0.153986 O\n0.131480 0.618771 0.154787 O\n0.445417 0.304361 0.429270 O\n0.945257 0.804286 0.431199 O\n0.336958 0.913377 0.444519 O\n0.836137 0.412623 0.443880 O\n0.662097 0.089070 0.550430 O\n0.162092 0.587857 0.551456 O\n0.552645 0.696422 0.563141 O\n0.053510 0.198022 0.563329 O\n0.353746 0.899373 0.828728 O\n0.849180 0.396802 0.828757 O\n0.148890 0.099037 0.931093 O\n0.651196 0.602181 0.932968 O\n0.718334 0.031557 0.914989 O\n0.215961 0.533881 0.914810 O\n0.431070 0.635965 0.309115 O\n0.932889 0.135315 0.309851 O\n0.614080 0.818093 0.309738 O\n0.113982 0.319167 0.309002 O\n0.381226 0.183293 0.680149 O\n0.882068 0.683076 0.682380 O\n0.565961 0.369196 0.680219 O\n0.066356 0.867991 0.682106 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.94728017045546,
"density_atomic": 0.0839472926039793,
"volume": 619.4362961210625,
"volume_molar": 7.173716475180924,
"formula_full": "Na10 Li2 Co4 P4 C4 O28",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -355.76400101,
"energy_per_atom": -6.841615404038462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.97600101,
"band_gap": 0.0490000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.90355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.242000Z",
"spacegroup": 8
},
{
"id": "mp-684968",
"created_at": "2022-09-04T14:42:48.704664Z",
"structure_string": "Ba2 Yb2 Al4 Si2 N10 O4\n1.0\n5.739763 3.159573 0.000000\n-5.739763 3.159573 0.000000\n0.000000 1.616534 8.774737\nBa Yb Al Si N O\n2 2 4 2 10 4\ndirect\n0.667898 0.397380 0.820219 Ba\n0.397380 0.667898 0.320219 Ba\n0.711584 0.290077 0.206916 Yb\n0.290077 0.711584 0.706916 Yb\n0.348609 0.164880 0.525439 Al\n0.801323 0.141566 0.566895 Al\n0.164880 0.348609 0.025439 Al\n0.141566 0.801323 0.066895 Al\n0.871302 0.635085 0.456392 Si\n0.635085 0.871302 0.956392 Si\n0.998178 0.007705 0.965096 N\n0.489232 0.989402 0.052285 N\n0.495870 0.564016 0.008544 N\n0.025198 0.519346 0.984566 N\n0.989402 0.489232 0.552285 N\n0.014462 0.913809 0.831658 N\n0.564016 0.495870 0.508544 N\n0.007705 0.998178 0.465096 N\n0.519346 0.025198 0.484566 N\n0.913809 0.014462 0.331658 N\n0.240643 0.054477 0.737216 O\n0.678604 0.979339 0.766273 O\n0.054477 0.240643 0.237216 O\n0.979339 0.678604 0.266273 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Ba",
"Yb",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-Ba-N-O-Si-Yb",
"density": 5.159565752501327,
"density_atomic": 0.07540927810323948,
"volume": 318.2632244157366,
"volume_molar": 7.985941400679311,
"formula_full": "Ba2 Yb2 Al4 Si2 N10 O4",
"formula_reduced": "BaYbAl2SiN5O2",
"formula_anonymous": "ABCD2E2F5",
"energy": -168.01955962,
"energy_per_atom": -7.0008149841666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -161.66155962,
"band_gap": 0.9192,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.000105,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:50.254000Z",
"spacegroup": 9
},
{
"id": "mp-722880",
"created_at": "2022-09-04T14:42:46.843454Z",
"structure_string": "Ba4 Re8 H48 C12 N24 O44\n1.0\n7.992264 0.000000 0.000000\n0.000000 13.945452 0.000000\n0.000000 1.289991 15.054503\nBa Re H C N O\n4 8 48 12 24 44\ndirect\n0.614841 0.624308 0.583615 Ba\n0.114841 0.375692 0.916385 Ba\n0.385159 0.375692 0.416385 Ba\n0.885159 0.624308 0.083615 Ba\n0.871393 0.514520 0.368276 Re\n0.371393 0.485480 0.131724 Re\n0.128607 0.485480 0.631724 Re\n0.628607 0.514520 0.868276 Re\n0.933914 0.870039 0.589144 Re\n0.433914 0.129961 0.910856 Re\n0.066086 0.129961 0.410856 Re\n0.566086 0.870039 0.089144 Re\n0.647007 0.274722 0.746222 H\n0.147007 0.725278 0.753778 H\n0.352993 0.725278 0.253778 H\n0.852993 0.274722 0.246222 H\n0.483615 0.357655 0.738854 H\n0.983615 0.642345 0.761146 H\n0.516385 0.642345 0.261146 H\n0.016385 0.357655 0.238854 H\n0.816494 0.255426 0.620976 H\n0.316494 0.744574 0.879024 H\n0.183506 0.744574 0.379024 H\n0.683506 0.255426 0.120976 H\n0.788637 0.333472 0.525632 H\n0.288637 0.666528 0.974368 H\n0.211363 0.666528 0.474368 H\n0.711363 0.333472 0.025632 H\n0.656594 0.823797 0.863524 H\n0.156594 0.176203 0.636476 H\n0.343406 0.176203 0.136476 H\n0.843406 0.823797 0.363524 H\n0.720639 0.742062 0.791328 H\n0.220639 0.257938 0.708672 H\n0.279361 0.257938 0.208672 H\n0.779361 0.742062 0.291328 H\n0.419368 0.916584 0.832149 H\n0.919368 0.083416 0.667851 H\n0.580632 0.083416 0.167851 H\n0.080632 0.916584 0.332149 H\n0.296851 0.895964 0.738521 H\n0.796851 0.104036 0.761479 H\n0.703149 0.104036 0.261479 H\n0.203149 0.895964 0.238521 H\n0.440253 0.969261 0.360306 H\n0.940253 0.030739 0.139694 H\n0.559747 0.030739 0.639694 H\n0.059747 0.969261 0.860306 H\n0.596874 0.892517 0.324823 H\n0.096874 0.107483 0.175177 H\n0.403126 0.107483 0.675177 H\n0.903126 0.892517 0.824823 H\n0.324051 0.941546 0.497974 H\n0.824051 0.058454 0.002026 H\n0.675949 0.058454 0.502026 H\n0.175949 0.941546 0.997974 H\n0.401371 0.849791 0.574178 H\n0.901371 0.150209 0.925822 H\n0.598629 0.150209 0.425822 H\n0.098629 0.849791 0.074178 H\n0.624943 0.356453 0.625526 C\n0.124943 0.643547 0.874474 C\n0.375057 0.643547 0.374474 C\n0.875057 0.356453 0.125526 C\n0.509160 0.814150 0.751720 C\n0.009160 0.185850 0.748280 C\n0.490840 0.185850 0.248280 C\n0.990840 0.814150 0.251720 C\n0.514457 0.858842 0.451870 C\n0.014457 0.141158 0.048130 C\n0.485543 0.141158 0.548130 C\n0.985543 0.858842 0.951870 C\n0.582348 0.326757 0.710034 N\n0.082348 0.673243 0.789966 N\n0.417652 0.673243 0.289966 N\n0.917652 0.326757 0.210034 N\n0.755955 0.312493 0.589221 N\n0.255955 0.687507 0.910779 N\n0.244045 0.687507 0.410779 N\n0.744045 0.312493 0.089221 N\n0.652256 0.801473 0.800852 N\n0.152256 0.198527 0.699148 N\n0.347744 0.198527 0.199148 N\n0.847744 0.801473 0.300852 N\n0.396954 0.878768 0.778701 N\n0.896954 0.121232 0.721299 N\n0.603046 0.121232 0.221299 N\n0.103046 0.878768 0.278701 N\n0.516644 0.911586 0.372173 N\n0.016644 0.088414 0.127827 N\n0.483356 0.088414 0.627827 N\n0.983356 0.911586 0.872173 N\n0.401898 0.884767 0.512254 N\n0.901898 0.115233 0.987746 N\n0.598102 0.115233 0.487746 N\n0.098102 0.884767 0.012254 N\n0.860108 0.590888 0.454205 O\n0.360108 0.409112 0.045795 O\n0.139892 0.409112 0.545795 O\n0.639892 0.590888 0.954205 O\n0.742535 0.413235 0.392585 O\n0.242535 0.586765 0.107415 O\n0.257465 0.586765 0.607415 O\n0.757465 0.413235 0.892585 O\n0.078504 0.476776 0.358652 O\n0.578504 0.523224 0.141348 O\n0.921496 0.523224 0.641348 O\n0.421496 0.476776 0.858652 O\n0.812253 0.579207 0.268056 O\n0.312253 0.420793 0.231944 O\n0.187747 0.420793 0.731944 O\n0.687747 0.579207 0.768056 O\n0.881623 0.749466 0.621483 O\n0.381623 0.250534 0.878517 O\n0.118377 0.250534 0.378517 O\n0.618377 0.749466 0.121483 O\n0.987284 0.883124 0.476252 O\n0.487284 0.116876 0.023748 O\n0.012716 0.116876 0.523748 O\n0.512716 0.883124 0.976252 O\n0.105229 0.902476 0.653214 O\n0.605229 0.097524 0.846786 O\n0.894771 0.097524 0.346786 O\n0.394771 0.902476 0.153214 O\n0.765796 0.946060 0.609360 O\n0.265796 0.053940 0.890640 O\n0.234204 0.053940 0.390640 O\n0.734204 0.946060 0.109360 O\n0.544618 0.423828 0.582071 O\n0.044618 0.576172 0.917929 O\n0.455382 0.576172 0.417929 O\n0.955382 0.423828 0.082071 O\n0.479479 0.768692 0.684760 O\n0.979479 0.231308 0.815240 O\n0.520521 0.231308 0.315240 O\n0.020521 0.768692 0.184760 O\n0.613004 0.788334 0.467810 O\n0.113004 0.211666 0.032190 O\n0.386996 0.211666 0.532190 O\n0.886996 0.788334 0.967810 O\n",
"nsites": 140,
"nelements": 6,
"elements": [
"Ba",
"Re",
"H",
"C",
"N",
"O"
],
"chemical_system": "Ba-C-H-N-O-Re",
"density": 3.237736562065021,
"density_atomic": 0.08343709920536267,
"volume": 1677.9106816192132,
"volume_molar": 7.217581648156033,
"formula_full": "Ba4 Re8 H48 C12 N24 O44",
"formula_reduced": "BaRe2H12C3N6O11",
"formula_anonymous": "AB2C3D6E11F12",
"energy": -977.95975621,
"energy_per_atom": -6.985426830071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -939.06775621,
"band_gap": 2.9466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001996,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.585000Z",
"spacegroup": 14
},
{
"id": "mp-1228289",
"created_at": "2022-09-04T14:42:50.571536Z",
"structure_string": "Ba4 Nd4 Ti3 Mn1 Cu4 O22\n1.0\n3.929529 3.929529 0.000000\n-3.929529 3.929529 0.000000\n0.000000 0.000000 15.978147\nBa Nd Ti Mn Cu O\n4 4 3 1 4 22\ndirect\n0.500000 0.000000 0.764084 Ba\n0.000000 0.500000 0.764084 Ba\n0.500000 0.000000 0.233604 Ba\n0.000000 0.500000 0.233604 Ba\n0.500000 0.000000 0.999538 Nd\n0.000000 0.500000 0.999538 Nd\n0.500000 0.000000 0.501577 Nd\n0.000000 0.500000 0.501577 Nd\n0.500000 0.500000 0.626058 Ti\n0.000000 0.000000 0.374804 Ti\n0.500000 0.500000 0.374537 Ti\n0.000000 0.000000 0.623143 Mn\n0.000000 0.000000 0.890708 Cu\n0.500000 0.500000 0.892071 Cu\n0.000000 0.000000 0.107428 Cu\n0.500000 0.500000 0.107649 Cu\n0.249966 0.249966 0.903898 O\n0.750034 0.750034 0.903898 O\n0.249966 0.750034 0.903898 O\n0.750034 0.249966 0.903898 O\n0.249886 0.249886 0.096353 O\n0.750114 0.750114 0.096353 O\n0.249886 0.750114 0.096353 O\n0.750114 0.249886 0.096353 O\n0.000000 0.000000 0.740352 O\n0.500000 0.500000 0.741654 O\n0.000000 0.000000 0.259100 O\n0.500000 0.500000 0.258295 O\n0.247358 0.247358 0.612288 O\n0.752642 0.752642 0.612288 O\n0.247358 0.752642 0.612288 O\n0.752642 0.247358 0.612288 O\n0.250044 0.250044 0.388230 O\n0.749956 0.749956 0.388230 O\n0.250044 0.749956 0.388230 O\n0.749956 0.250044 0.388230 O\n0.000000 0.000000 0.502138 O\n0.500000 0.500000 0.501377 O\n",
"nsites": 38,
"nelements": 6,
"elements": [
"Ba",
"Nd",
"Ti",
"Mn",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Mn-Nd-O-Ti",
"density": 6.498165726161966,
"density_atomic": 0.07700983486673779,
"volume": 493.4434681720506,
"volume_molar": 7.819963216933338,
"formula_full": "Ba4 Nd4 Ti3 Mn1 Cu4 O22",
"formula_reduced": "Ba4Nd4Ti3Mn(Cu2O11)2",
"formula_anonymous": "AB3C4D4E4F22",
"energy": -294.59505456,
"energy_per_atom": -7.7525014357894735,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.81305456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9870835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.970000Z",
"spacegroup": 99
}
]
}