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=energy_above_hull&page=10270",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_above_hull&page=10268",
"results": [
{
"id": "mp-685315",
"created_at": "2022-09-04T14:44:50.055696Z",
"structure_string": "Ca8 As24 F120\n1.0\n10.317449 0.000300 -0.000012\n0.000301 10.684390 0.001783\n-0.000031 0.003671 22.111279\nCa As F\n8 24 120\ndirect\n0.249840 0.387518 0.434194 Ca\n0.249904 0.379846 0.934609 Ca\n0.249861 0.877965 0.311749 Ca\n0.250061 0.880440 0.814683 Ca\n0.749911 0.619266 0.064350 Ca\n0.749889 0.623237 0.564499 Ca\n0.750088 0.120234 0.185241 Ca\n0.749915 0.118985 0.683717 Ca\n0.006629 0.316613 0.578724 As\n0.006632 0.316732 0.079090 As\n0.005965 0.816468 0.170603 As\n0.007283 0.816322 0.671152 As\n0.249754 0.996982 0.504637 As\n0.269540 0.001688 0.998313 As\n0.269822 0.501429 0.250983 As\n0.269653 0.501970 0.751421 As\n0.492883 0.316122 0.079071 As\n0.493299 0.316366 0.578443 As\n0.493552 0.815928 0.170669 As\n0.492280 0.816016 0.670909 As\n0.505354 0.183083 0.329448 As\n0.506714 0.183302 0.829005 As\n0.506837 0.684995 0.420542 As\n0.506305 0.683413 0.920816 As\n0.749950 0.995538 0.504133 As\n0.769738 0.998146 0.001371 As\n0.769847 0.498289 0.248481 As\n0.769569 0.498114 0.748182 As\n0.994249 0.183402 0.329644 As\n0.993088 0.685288 0.420783 As\n0.992763 0.183839 0.828960 As\n0.993202 0.684024 0.920841 As\n0.087469 0.251086 0.272401 F\n0.087665 0.753181 0.478151 F\n0.085987 0.252002 0.771660 F\n0.085809 0.751969 0.978371 F\n0.097442 0.390987 0.634310 F\n0.095635 0.391784 0.135126 F\n0.095542 0.891690 0.114823 F\n0.098297 0.891699 0.614876 F\n0.100100 0.048176 0.326065 F\n0.098249 0.550669 0.424986 F\n0.097161 0.548975 0.925293 F\n0.097041 0.048896 0.824797 F\n0.101420 0.247589 0.386865 F\n0.101355 0.750781 0.364555 F\n0.098936 0.748687 0.864228 F\n0.098752 0.248471 0.885783 F\n0.103710 0.181785 0.583192 F\n0.101839 0.182292 0.084256 F\n0.101866 0.682432 0.165846 F\n0.103422 0.682566 0.665985 F\n0.110923 0.383649 0.521345 F\n0.108718 0.385075 0.022134 F\n0.108344 0.885480 0.227669 F\n0.109929 0.884981 0.727948 F\n0.250205 0.153068 0.481171 F\n0.249889 0.946617 0.429408 F\n0.242452 0.161804 0.977580 F\n0.240794 0.950381 0.921950 F\n0.240466 0.450513 0.327608 F\n0.242218 0.661359 0.272110 F\n0.240630 0.450398 0.827949 F\n0.242408 0.661730 0.772570 F\n0.390476 0.384118 0.022200 F\n0.388548 0.383753 0.521542 F\n0.390819 0.884463 0.227659 F\n0.389907 0.883958 0.728063 F\n0.394429 0.183842 0.085484 F\n0.395598 0.182161 0.583197 F\n0.394409 0.683976 0.164690 F\n0.393782 0.683541 0.664785 F\n0.399619 0.248299 0.885695 F\n0.397516 0.248205 0.386275 F\n0.398103 0.749887 0.364053 F\n0.399456 0.748357 0.864337 F\n0.400473 0.047169 0.326590 F\n0.402833 0.047617 0.825941 F\n0.401095 0.550281 0.424443 F\n0.402792 0.547598 0.924216 F\n0.405494 0.393336 0.135334 F\n0.403369 0.391242 0.634593 F\n0.405602 0.893276 0.114670 F\n0.401995 0.892996 0.614991 F\n0.410243 0.247662 0.271705 F\n0.411409 0.248203 0.771348 F\n0.411939 0.752827 0.477787 F\n0.411587 0.748112 0.978704 F\n0.437601 0.511009 0.261398 F\n0.437605 0.511093 0.761540 F\n0.437649 0.011123 0.988527 F\n0.564106 0.990479 0.509537 F\n0.585929 0.248065 0.021724 F\n0.587057 0.253064 0.520723 F\n0.585723 0.748033 0.228304 F\n0.585065 0.747954 0.728330 F\n0.593554 0.107748 0.385284 F\n0.595590 0.108198 0.885135 F\n0.593306 0.606784 0.364426 F\n0.595648 0.608190 0.864957 F\n0.597066 0.451041 0.074866 F\n0.595101 0.453085 0.575221 F\n0.597274 0.950958 0.175157 F\n0.595198 0.951004 0.675249 F\n0.598835 0.251410 0.135881 F\n0.597416 0.251477 0.635457 F\n0.599037 0.751194 0.114092 F\n0.597295 0.751909 0.614228 F\n0.600517 0.317697 0.334417 F\n0.601814 0.317759 0.834207 F\n0.603984 0.816580 0.413508 F\n0.601846 0.817643 0.915877 F\n0.607344 0.114711 0.272284 F\n0.608689 0.115002 0.772093 F\n0.606530 0.615485 0.477689 F\n0.608634 0.614862 0.977963 F\n0.749986 0.050610 0.582297 F\n0.740645 0.049700 0.077921 F\n0.742457 0.338195 0.227679 F\n0.740738 0.549758 0.172043 F\n0.742442 0.838182 0.022506 F\n0.742415 0.338033 0.727258 F\n0.750090 0.829915 0.523496 F\n0.740911 0.549819 0.671792 F\n0.892832 0.615378 0.477509 F\n0.892483 0.115722 0.272130 F\n0.890466 0.115961 0.772123 F\n0.890591 0.615859 0.977912 F\n0.896523 0.316541 0.335667 F\n0.895253 0.816202 0.413559 F\n0.894409 0.316164 0.835407 F\n0.894396 0.816136 0.914680 F\n0.899551 0.251679 0.135750 F\n0.902064 0.252310 0.635925 F\n0.899323 0.751429 0.114163 F\n0.901591 0.751326 0.614867 F\n0.902854 0.452418 0.075925 F\n0.904275 0.453465 0.575743 F\n0.902614 0.952261 0.174005 F\n0.905391 0.952043 0.674702 F\n0.906687 0.106448 0.385205 F\n0.907526 0.606622 0.364137 F\n0.905491 0.106612 0.885285 F\n0.905533 0.606675 0.864764 F\n0.911490 0.251922 0.021387 F\n0.912544 0.253422 0.521076 F\n0.911680 0.751871 0.228622 F\n0.912757 0.751433 0.729028 F\n0.936001 0.990430 0.509487 F\n0.937688 0.988861 0.011594 F\n0.937842 0.488864 0.238337 F\n0.937701 0.488765 0.738372 F\n",
"nsites": 152,
"nelements": 3,
"elements": [
"Ca",
"As",
"F"
],
"chemical_system": "As-Ca-F",
"density": 2.9965587226748016,
"density_atomic": 0.06236022490193054,
"volume": 2437.4511195083005,
"volume_molar": 9.657022195591162,
"formula_full": "Ca8 As24 F120",
"formula_reduced": "CaAs3F15",
"formula_anonymous": "AB3C15",
"energy": -772.9825928099999,
"energy_per_atom": -5.085411794802631,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -717.54259281,
"band_gap": 0.9261,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.615000Z",
"spacegroup": 1
},
{
"id": "mp-1216111",
"created_at": "2022-09-04T14:42:57.961350Z",
"structure_string": "Y4 Er8 Al36\n1.0\n3.050495 -5.283613 0.000000\n3.050495 5.283613 0.000000\n0.000000 0.000000 28.680701\nY Er Al\n4 8 36\ndirect\n0.666667 0.333333 0.833153 Y\n0.666667 0.333333 0.500000 Y\n0.666667 0.333333 0.166847 Y\n0.333333 0.666667 0.000000 Y\n0.333333 0.666667 0.666689 Er\n0.333333 0.666667 0.333311 Er\n0.000000 0.000000 0.916907 Er\n0.000000 0.000000 0.583265 Er\n0.000000 0.000000 0.249816 Er\n0.000000 0.000000 0.083093 Er\n0.000000 0.000000 0.750184 Er\n0.000000 0.000000 0.416735 Er\n0.183016 0.816984 0.833368 Al\n0.183099 0.816901 0.500000 Al\n0.183016 0.816984 0.166632 Al\n0.183016 0.366033 0.833368 Al\n0.183099 0.366197 0.500000 Al\n0.183016 0.366033 0.166632 Al\n0.633967 0.816984 0.833368 Al\n0.633803 0.816901 0.500000 Al\n0.633967 0.816984 0.166632 Al\n0.816768 0.183232 0.000000 Al\n0.817032 0.182968 0.666669 Al\n0.817032 0.182968 0.333331 Al\n0.816768 0.633535 0.000000 Al\n0.817032 0.634065 0.666669 Al\n0.817032 0.634065 0.333331 Al\n0.366465 0.183232 0.000000 Al\n0.365935 0.182968 0.666669 Al\n0.365935 0.182968 0.333331 Al\n0.999866 0.499933 0.916663 Al\n0.000973 0.500487 0.583614 Al\n0.001134 0.500567 0.250320 Al\n0.500067 0.499933 0.916663 Al\n0.499513 0.500487 0.583614 Al\n0.499433 0.500567 0.250320 Al\n0.500067 0.000134 0.916663 Al\n0.499513 0.999027 0.583614 Al\n0.499433 0.998866 0.250320 Al\n0.001134 0.500567 0.749680 Al\n0.000973 0.500487 0.416386 Al\n0.999866 0.499933 0.083337 Al\n0.500067 0.499933 0.083337 Al\n0.499433 0.500567 0.749680 Al\n0.499513 0.500487 0.416386 Al\n0.499433 0.998866 0.749680 Al\n0.499513 0.999027 0.416386 Al\n0.500067 0.000134 0.083337 Al\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Y",
"Er",
"Al"
],
"chemical_system": "Al-Er-Y",
"density": 4.786634351109561,
"density_atomic": 0.051918263971704987,
"volume": 924.5301427289555,
"volume_molar": 11.599272200784709,
"formula_full": "Y4 Er8 Al36",
"formula_reduced": "YEr2Al9",
"formula_anonymous": "AB2C9",
"energy": -217.54161576,
"energy_per_atom": -4.532116995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -217.54161576,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1055606,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.943000Z",
"spacegroup": 187
},
{
"id": "mp-729050",
"created_at": "2022-09-04T14:42:57.966760Z",
"structure_string": "Rb4 V4 H96 S8 O80\n1.0\n12.403146 0.000000 0.000000\n0.000000 12.403146 0.000000\n0.000000 0.000000 12.403146\nRb V H S O\n4 4 96 8 80\ndirect\n0.000000 0.000000 0.500000 Rb\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.220207 0.517211 0.220745 H\n0.779793 0.017211 0.279255 H\n0.279793 0.482789 0.720745 H\n0.720207 0.982789 0.779255 H\n0.220745 0.220207 0.517211 H\n0.279255 0.779793 0.017211 H\n0.720745 0.279793 0.482789 H\n0.779255 0.720207 0.982789 H\n0.517211 0.220745 0.220207 H\n0.017211 0.279255 0.779793 H\n0.482789 0.720745 0.279793 H\n0.982789 0.779255 0.720207 H\n0.779793 0.482789 0.779255 H\n0.220207 0.982789 0.720745 H\n0.720207 0.517211 0.279255 H\n0.279793 0.017211 0.220745 H\n0.779255 0.779793 0.482789 H\n0.720745 0.220207 0.982789 H\n0.279255 0.720207 0.517211 H\n0.220745 0.279793 0.017211 H\n0.482789 0.779255 0.779793 H\n0.982789 0.720745 0.220207 H\n0.517211 0.279255 0.720207 H\n0.017211 0.220745 0.279793 H\n0.163002 0.627556 0.205471 H\n0.836998 0.127556 0.294529 H\n0.336998 0.372444 0.705471 H\n0.663002 0.872444 0.794529 H\n0.205471 0.163002 0.627556 H\n0.294529 0.836998 0.127556 H\n0.705471 0.336998 0.372444 H\n0.794529 0.663002 0.872444 H\n0.627556 0.205471 0.163002 H\n0.127556 0.294529 0.836998 H\n0.372444 0.705471 0.336998 H\n0.872444 0.794529 0.663002 H\n0.836998 0.372444 0.794529 H\n0.163002 0.872444 0.705471 H\n0.663002 0.627556 0.294529 H\n0.336998 0.127556 0.205471 H\n0.794529 0.836998 0.372444 H\n0.705471 0.163002 0.872444 H\n0.294529 0.663002 0.627556 H\n0.205471 0.336998 0.127556 H\n0.372444 0.794529 0.836998 H\n0.872444 0.705471 0.163002 H\n0.627556 0.294529 0.663002 H\n0.127556 0.205471 0.336998 H\n0.482625 0.711654 0.937908 H\n0.517375 0.211654 0.562092 H\n0.017375 0.288346 0.437908 H\n0.982625 0.788346 0.062092 H\n0.937908 0.482625 0.711654 H\n0.562092 0.517375 0.211654 H\n0.437908 0.017375 0.288346 H\n0.062092 0.982625 0.788346 H\n0.711654 0.937908 0.482625 H\n0.211654 0.562092 0.517375 H\n0.288346 0.437908 0.017375 H\n0.788346 0.062092 0.982625 H\n0.517375 0.288346 0.062092 H\n0.482625 0.788346 0.437908 H\n0.982625 0.711654 0.562092 H\n0.017375 0.211654 0.937908 H\n0.062092 0.517375 0.288346 H\n0.437908 0.482625 0.788346 H\n0.562092 0.982625 0.711654 H\n0.937908 0.017375 0.211654 H\n0.288346 0.062092 0.517375 H\n0.788346 0.437908 0.482625 H\n0.711654 0.562092 0.982625 H\n0.211654 0.937908 0.017375 H\n0.525168 0.706820 0.063758 H\n0.474832 0.206819 0.436242 H\n0.974832 0.293181 0.563758 H\n0.025168 0.793180 0.936242 H\n0.063758 0.525168 0.706820 H\n0.436242 0.474832 0.206819 H\n0.563758 0.974832 0.293181 H\n0.936242 0.025168 0.793180 H\n0.706820 0.063758 0.525168 H\n0.206819 0.436242 0.474832 H\n0.293181 0.563758 0.974832 H\n0.793180 0.936242 0.025168 H\n0.474832 0.293181 0.936242 H\n0.525168 0.793180 0.563758 H\n0.025168 0.706820 0.436242 H\n0.974832 0.206819 0.063758 H\n0.936242 0.474832 0.293181 H\n0.563758 0.525168 0.793180 H\n0.436242 0.025168 0.706820 H\n0.063758 0.974832 0.206819 H\n0.293181 0.936242 0.474832 H\n0.793180 0.563758 0.525168 H\n0.706820 0.436242 0.025168 H\n0.206819 0.063758 0.974832 H\n0.172077 0.827923 0.327923 S\n0.827923 0.327923 0.172077 S\n0.327923 0.172077 0.827923 S\n0.672077 0.672077 0.672077 S\n0.827923 0.172077 0.672077 S\n0.172077 0.672077 0.827923 S\n0.672077 0.827923 0.172077 S\n0.327923 0.327923 0.327923 S\n0.241294 0.758706 0.258706 O\n0.758706 0.258706 0.241294 O\n0.258706 0.241294 0.758706 O\n0.741294 0.741294 0.741294 O\n0.758706 0.241294 0.741294 O\n0.241294 0.741294 0.758706 O\n0.741294 0.758706 0.241294 O\n0.258706 0.258706 0.258706 O\n0.060399 0.781904 0.334821 O\n0.939601 0.281904 0.165179 O\n0.439601 0.218096 0.834821 O\n0.560399 0.718096 0.665179 O\n0.334821 0.060399 0.781904 O\n0.165179 0.939601 0.281904 O\n0.834821 0.439601 0.218096 O\n0.665179 0.560399 0.718096 O\n0.781904 0.334821 0.060399 O\n0.281904 0.165179 0.939601 O\n0.218096 0.834821 0.439601 O\n0.718096 0.665179 0.560399 O\n0.939601 0.218096 0.665179 O\n0.060399 0.718096 0.834821 O\n0.560399 0.781904 0.165179 O\n0.439601 0.281904 0.334821 O\n0.665179 0.939601 0.218096 O\n0.834821 0.060399 0.718096 O\n0.165179 0.560399 0.781904 O\n0.334821 0.439601 0.281904 O\n0.218096 0.665179 0.939601 O\n0.718096 0.834821 0.060399 O\n0.781904 0.165179 0.560399 O\n0.281904 0.334821 0.439601 O\n0.150981 0.549779 0.198542 O\n0.849019 0.049779 0.301458 O\n0.349019 0.450221 0.698542 O\n0.650981 0.950221 0.801458 O\n0.198542 0.150981 0.549779 O\n0.301458 0.849019 0.049779 O\n0.698542 0.349019 0.450221 O\n0.801458 0.650981 0.950221 O\n0.549779 0.198542 0.150981 O\n0.049779 0.301458 0.849019 O\n0.450221 0.698542 0.349019 O\n0.950221 0.801458 0.650981 O\n0.849019 0.450221 0.801458 O\n0.150981 0.950221 0.698542 O\n0.650981 0.549779 0.301458 O\n0.349019 0.049779 0.198542 O\n0.801458 0.849019 0.450221 O\n0.698542 0.150981 0.950221 O\n0.301458 0.650981 0.549779 O\n0.198542 0.349019 0.049779 O\n0.450221 0.801458 0.849019 O\n0.950221 0.698542 0.150981 O\n0.549779 0.301458 0.650981 O\n0.049779 0.198542 0.349019 O\n0.500846 0.662567 0.000708 O\n0.499154 0.162567 0.499292 O\n0.999154 0.337433 0.500708 O\n0.000846 0.837433 0.999292 O\n0.000708 0.500846 0.662567 O\n0.499292 0.499154 0.162567 O\n0.500708 0.999154 0.337433 O\n0.999292 0.000846 0.837433 O\n0.662567 0.000708 0.500846 O\n0.162567 0.499292 0.499154 O\n0.337433 0.500708 0.999154 O\n0.837433 0.999292 0.000846 O\n0.499154 0.337433 0.999292 O\n0.500846 0.837433 0.500708 O\n0.000846 0.662567 0.499292 O\n0.999154 0.162567 0.000708 O\n0.999292 0.499154 0.337433 O\n0.500708 0.500846 0.837433 O\n0.499292 0.000846 0.662567 O\n0.000708 0.999154 0.162567 O\n0.337433 0.999292 0.499154 O\n0.837433 0.500708 0.500846 O\n0.662567 0.499292 0.000846 O\n0.162567 0.000708 0.999154 O\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Rb",
"V",
"H",
"S",
"O"
],
"chemical_system": "H-O-Rb-S-V",
"density": 1.8962043392699348,
"density_atomic": 0.10062494615985673,
"volume": 1908.075555091292,
"volume_molar": 5.9847393611848405,
"formula_full": "Rb4 V4 H96 S8 O80",
"formula_reduced": "RbVH24(SO10)2",
"formula_anonymous": "ABC2D20E24",
"energy": -1081.27990574,
"energy_per_atom": -5.631666175729166,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1019.51990574,
"band_gap": 5.444599999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0025603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.014000Z",
"spacegroup": 205
},
{
"id": "mp-757644",
"created_at": "2022-09-04T14:42:58.001744Z",
"structure_string": "Li8 Fe8 C8 O28\n1.0\n6.047779 0.000000 0.000000\n0.000000 9.612503 0.000000\n0.000000 4.744268 9.553034\nLi Fe C O\n8 8 8 28\ndirect\n0.302260 0.066431 0.356425 Li\n0.957762 0.253635 0.506022 Li\n0.457762 0.246365 0.493978 Li\n0.197740 0.566431 0.356425 Li\n0.802260 0.433569 0.643575 Li\n0.542238 0.753635 0.506022 Li\n0.042238 0.746365 0.493978 Li\n0.697740 0.933569 0.643575 Li\n0.397502 0.236016 0.974009 Fe\n0.102498 0.736016 0.974009 Fe\n0.600114 0.411900 0.158245 Fe\n0.899886 0.911900 0.158245 Fe\n0.100114 0.088100 0.841755 Fe\n0.399886 0.588100 0.841755 Fe\n0.897502 0.263984 0.025991 Fe\n0.602498 0.763984 0.025991 Fe\n0.768895 0.060594 0.360646 C\n0.136165 0.353759 0.226008 C\n0.731105 0.560594 0.360646 C\n0.363835 0.853759 0.226008 C\n0.636165 0.146241 0.773992 C\n0.268895 0.439406 0.639354 C\n0.863835 0.646241 0.773992 C\n0.231105 0.939406 0.639354 C\n0.117265 0.119783 0.017960 O\n0.836468 0.072920 0.239757 O\n0.294930 0.275057 0.203155 O\n0.382735 0.619783 0.017960 O\n0.966783 0.394699 0.143726 O\n0.684503 0.179572 0.369871 O\n0.663532 0.572920 0.239757 O\n0.154999 0.386505 0.330663 O\n0.205070 0.775057 0.203155 O\n0.533217 0.894699 0.143726 O\n0.709930 0.427683 0.470251 O\n0.209930 0.072317 0.529749 O\n0.815497 0.679572 0.369871 O\n0.345001 0.886505 0.330663 O\n0.654999 0.113495 0.669337 O\n0.184503 0.320428 0.630129 O\n0.790070 0.927683 0.470251 O\n0.290070 0.572317 0.529749 O\n0.466783 0.105301 0.856274 O\n0.794930 0.224943 0.796845 O\n0.845001 0.613495 0.669337 O\n0.336468 0.427080 0.760243 O\n0.315497 0.820428 0.630129 O\n0.033217 0.605301 0.856274 O\n0.617265 0.380217 0.982040 O\n0.705070 0.724943 0.796845 O\n0.163532 0.927080 0.760243 O\n0.882735 0.880217 0.982040 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Li",
"Fe",
"C",
"O"
],
"chemical_system": "C-Fe-Li-O",
"density": 3.1286369782894554,
"density_atomic": 0.0936331467802364,
"volume": 555.3588850543244,
"volume_molar": 6.431633419449619,
"formula_full": "Li8 Fe8 C8 O28",
"formula_reduced": "Li2Fe2C2O7",
"formula_anonymous": "A2B2C2D7",
"energy": -391.83180191,
"energy_per_atom": -7.535226959807693,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.54780191,
"band_gap": 2.6587999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9999883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.577000Z",
"spacegroup": 14
},
{
"id": "mp-1590",
"created_at": "2022-09-04T14:42:58.031125Z",
"structure_string": "Be12 Cr1\n1.0\n-3.596975 3.596975 2.061287\n3.596975 -3.596975 2.061287\n3.596975 3.596975 -2.061287\nBe Cr\n12 1\ndirect\n0.288714 0.500000 0.788714 Be\n0.500000 0.000000 0.000000 Be\n0.000000 0.000000 0.500000 Be\n0.500000 0.500000 0.500000 Be\n0.000000 0.500000 0.000000 Be\n0.651848 0.000000 0.651848 Be\n0.000000 0.348152 0.348152 Be\n0.000000 0.651848 0.651848 Be\n0.348152 0.000000 0.348152 Be\n0.711286 0.500000 0.211286 Be\n0.500000 0.288714 0.788714 Be\n0.500000 0.711286 0.211286 Be\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 13,
"nelements": 2,
"elements": [
"Be",
"Cr"
],
"chemical_system": "Be-Cr",
"density": 2.4927677730586453,
"density_atomic": 0.12186249286603314,
"volume": 106.67761420481743,
"volume_molar": 4.941750836018354,
"formula_full": "Be12 Cr1",
"formula_reduced": "Be12Cr",
"formula_anonymous": "AB12",
"energy": -55.1839951,
"energy_per_atom": -4.2449227,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.1839951,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:55.992000Z",
"spacegroup": 139
},
{
"id": "mp-776050",
"created_at": "2022-09-04T14:42:58.034274Z",
"structure_string": "Li2 Fe4 F18\n1.0\n5.007046 -0.120949 -0.525906\n-1.240344 9.504907 -1.466848\n-1.849604 -4.702756 8.552990\nLi Fe F\n2 4 18\ndirect\n0.292239 0.240845 0.409845 Li\n0.707761 0.759155 0.590155 Li\n0.016982 0.547493 0.762691 Fe\n0.422217 0.097475 0.763386 Fe\n0.577783 0.902525 0.236614 Fe\n0.983018 0.452507 0.237309 Fe\n0.050905 0.944196 0.659638 F\n0.105333 0.296285 0.264330 F\n0.284547 0.659365 0.429394 F\n0.287325 0.253356 0.757091 F\n0.238395 0.488923 0.637700 F\n0.144093 0.435723 0.094468 F\n0.317724 0.871824 0.314923 F\n0.377332 0.717739 0.969534 F\n0.563859 0.947912 0.784916 F\n0.436141 0.052088 0.215084 F\n0.622668 0.282261 0.030466 F\n0.682276 0.128176 0.685077 F\n0.855907 0.564277 0.905532 F\n0.761605 0.511077 0.362300 F\n0.712675 0.746644 0.242909 F\n0.715453 0.340635 0.570606 F\n0.894667 0.703715 0.735670 F\n0.949095 0.055804 0.340362 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.6823158066859007,
"density_atomic": 0.06692965147677049,
"volume": 358.5854620553308,
"volume_molar": 8.997717195778504,
"formula_full": "Li2 Fe4 F18",
"formula_reduced": "LiFe2F9",
"formula_anonymous": "AB2C9",
"energy": -126.22919524,
"energy_per_atom": -5.259549801666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.88919524,
"band_gap": 1.1771000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0038477,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.396000Z",
"spacegroup": 2
},
{
"id": "mp-1232236",
"created_at": "2022-09-04T14:42:58.069798Z",
"structure_string": "Pm2 Se2\n1.0\n2.341783 -4.056087 0.000000\n2.341783 4.056087 0.000000\n0.000000 0.000000 7.496437\nPm Se\n2 2\ndirect\n0.666667 0.333333 0.498607 Pm\n0.333333 0.666667 0.998607 Pm\n0.666667 0.333333 0.876393 Se\n0.333333 0.666667 0.376393 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pm",
"Se"
],
"chemical_system": "Pm-Se",
"density": 5.222888447326839,
"density_atomic": 0.028088024124352164,
"volume": 142.4094476098097,
"volume_molar": 21.44024347650299,
"formula_full": "Pm2 Se2",
"formula_reduced": "PmSe",
"formula_anonymous": "AB",
"energy": -22.5944514,
"energy_per_atom": -5.64861285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.6504514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2003242,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:02.502000Z",
"spacegroup": 186
},
{
"id": "mp-1182863",
"created_at": "2022-09-04T14:42:58.091791Z",
"structure_string": "Al2 Tl4 O2 F10\n1.0\n4.576189 -4.680934 0.000000\n4.576189 4.680934 0.000000\n0.000000 0.000000 7.413156\nAl Tl O F\n2 4 2 10\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.523841 0.148536 0.250000 Tl\n0.851464 0.476159 0.750000 Tl\n0.476159 0.851464 0.750000 Tl\n0.148536 0.523841 0.250000 Tl\n0.485755 0.485755 0.250000 O\n0.514245 0.514245 0.750000 O\n0.195937 0.804063 0.500000 F\n0.195937 0.804063 0.000000 F\n0.804063 0.195937 0.500000 F\n0.804063 0.195937 0.000000 F\n0.196416 0.196416 0.469670 F\n0.803584 0.803584 0.530330 F\n0.196416 0.196416 0.030330 F\n0.803584 0.803584 0.969670 F\n0.972295 0.972295 0.250000 F\n0.027705 0.027705 0.750000 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
"Al",
"Tl",
"O",
"F"
],
"chemical_system": "Al-F-O-Tl",
"density": 5.717286847549075,
"density_atomic": 0.05667648388544451,
"volume": 317.5920375791468,
"volume_molar": 10.625466414204622,
"formula_full": "Al2 Tl4 O2 F10",
"formula_reduced": "AlTl2OF5",
"formula_anonymous": "ABC2D5",
"energy": -90.3336226,
"energy_per_atom": -5.018534588888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.33962259999998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9935836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.204000Z",
"spacegroup": 63
},
{
"id": "mp-753090",
"created_at": "2022-09-04T14:42:58.126396Z",
"structure_string": "Li4 Cu4 F14\n1.0\n5.333766 0.000000 0.000000\n0.595040 6.418165 0.000000\n2.374749 2.420030 8.017689\nLi Cu F\n4 4 14\ndirect\n0.093151 0.411237 0.266307 Li\n0.544920 0.240875 0.358511 Li\n0.455080 0.759125 0.641489 Li\n0.906849 0.588763 0.733693 Li\n0.303766 0.006895 0.170855 Cu\n0.787567 0.790005 0.303660 Cu\n0.212433 0.209995 0.696340 Cu\n0.696234 0.993105 0.829145 Cu\n0.403725 0.280787 0.159770 F\n0.152375 0.732142 0.200753 F\n0.673762 0.908258 0.088074 F\n0.934519 0.085040 0.261308 F\n0.735317 0.501367 0.302492 F\n0.182435 0.299072 0.470846 F\n0.445287 0.888710 0.394614 F\n0.554713 0.111290 0.605386 F\n0.817565 0.700928 0.529154 F\n0.264683 0.498633 0.697508 F\n0.065481 0.914960 0.738692 F\n0.326238 0.091742 0.911926 F\n0.847625 0.267858 0.799247 F\n0.596275 0.719213 0.840230 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 3.314947708535189,
"density_atomic": 0.08015463448412369,
"volume": 274.4694694398184,
"volume_molar": 7.513153542223204,
"formula_full": "Li4 Cu4 F14",
"formula_reduced": "Li2Cu2F7",
"formula_anonymous": "A2B2C7",
"energy": -100.17712863,
"energy_per_atom": -4.553505846818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.70912863,
"band_gap": 0.0054,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8454136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.755000Z",
"spacegroup": 2
},
{
"id": "mp-1190889",
"created_at": "2022-09-04T14:42:57.962349Z",
"structure_string": "Sr4 Gd4 Cu4 Se12\n1.0\n4.140522 0.000000 0.000000\n0.000000 10.779811 0.000000\n0.000000 0.000000 13.608029\nSr Gd Cu Se\n4 4 4 12\ndirect\n0.250000 0.269167 0.999511 Sr\n0.250000 0.769167 0.500489 Sr\n0.750000 0.730833 0.000489 Sr\n0.750000 0.230833 0.499511 Sr\n0.250000 0.012568 0.756036 Gd\n0.250000 0.512568 0.743964 Gd\n0.750000 0.987432 0.243964 Gd\n0.750000 0.487432 0.256036 Gd\n0.250000 0.239972 0.278402 Cu\n0.250000 0.739972 0.221598 Cu\n0.750000 0.760028 0.721598 Cu\n0.750000 0.260028 0.778402 Cu\n0.250000 0.259772 0.671034 Se\n0.250000 0.759772 0.828966 Se\n0.750000 0.740228 0.328966 Se\n0.750000 0.240228 0.171034 Se\n0.250000 0.053952 0.386348 Se\n0.250000 0.553952 0.113652 Se\n0.750000 0.946048 0.613652 Se\n0.750000 0.446048 0.886348 Se\n0.250000 0.416399 0.393904 Se\n0.250000 0.916399 0.106096 Se\n0.750000 0.583601 0.606096 Se\n0.750000 0.083601 0.893904 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Sr",
"Gd",
"Cu",
"Se"
],
"chemical_system": "Cu-Gd-Se-Sr",
"density": 5.963207636136353,
"density_atomic": 0.039513888726486326,
"volume": 607.3813733223553,
"volume_molar": 15.24056718812222,
"formula_full": "Sr4 Gd4 Cu4 Se12",
"formula_reduced": "SrGdCuSe3",
"formula_anonymous": "ABCD3",
"energy": -164.46684094999998,
"energy_per_atom": -6.852785039583332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -158.80284095,
"band_gap": 1.0135,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 27.9999988,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:03.769000Z",
"spacegroup": 62
},
{
"id": "mp-1095953",
"created_at": "2022-09-04T14:42:58.030804Z",
"structure_string": "Zn2 Pt1 Au1\n1.0\n-4.850810 5.351265 7.576466\n4.850810 -5.351265 7.576466\n4.850810 5.351265 -7.576466\nZn Pt Au\n2 1 1\ndirect\n0.000000 0.245714 0.245714 Zn\n0.000000 0.754286 0.754286 Zn\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Zn",
"Pt",
"Au"
],
"chemical_system": "Au-Pt-Zn",
"density": 1.1036827152408393,
"density_atomic": 0.005084667973496973,
"volume": 786.6787017066536,
"volume_molar": 118.43724686428801,
"formula_full": "Zn2 Pt1 Au1",
"formula_reduced": "Zn2PtAu",
"formula_anonymous": "ABC2",
"energy": -7.16681561,
"energy_per_atom": -1.7917039025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.16681561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998951,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:08.326000Z",
"spacegroup": 71
},
{
"id": "mp-1100937",
"created_at": "2022-09-04T14:42:58.633503Z",
"structure_string": "Y20 Ta8 O50\n1.0\n3.757939 0.000000 0.000000\n0.000000 6.145921 -2.174902\n0.000000 -0.039374 45.332789\nY Ta O\n20 8 50\ndirect\n0.000000 0.516647 0.428476 Y\n0.000000 0.001419 0.497702 Y\n0.000000 0.518063 0.571471 Y\n0.000000 0.012077 0.789847 Y\n0.500000 0.491917 0.501362 Y\n0.500000 0.491975 0.215627 Y\n0.500000 0.492058 0.358489 Y\n0.500000 0.490725 0.072586 Y\n0.500000 0.503588 0.786003 Y\n0.500000 0.487103 0.927825 Y\n0.500000 0.490536 0.644133 Y\n0.000000 0.998859 0.068069 Y\n0.000000 0.509669 0.998581 Y\n0.000000 0.001296 0.354751 Y\n0.000000 0.001332 0.211846 Y\n0.000000 0.516583 0.285620 Y\n0.000000 0.516057 0.142685 Y\n0.000000 0.003763 0.641696 Y\n0.000000 0.993112 0.922338 Y\n0.000000 0.528540 0.714703 Y\n0.000000 0.469576 0.857478 Ta\n0.500000 0.989568 0.998870 Ta\n0.500000 0.994831 0.143428 Ta\n0.500000 0.994891 0.286473 Ta\n0.500000 0.994938 0.429350 Ta\n0.500000 0.004649 0.717108 Ta\n0.500000 0.995170 0.572371 Ta\n0.500000 0.967770 0.856415 Ta\n0.000000 0.359707 0.090803 O\n0.000000 0.361802 0.233908 O\n0.000000 0.361746 0.376775 O\n0.000000 0.361940 0.519716 O\n0.000000 0.365257 0.662826 O\n0.000000 0.401484 0.810856 O\n0.000000 0.358239 0.946345 O\n0.000000 0.869681 0.867666 O\n0.500000 0.307791 0.150914 O\n0.500000 0.301474 0.006193 O\n0.500000 0.307671 0.436621 O\n0.500000 0.307631 0.293747 O\n0.500000 0.091446 0.047604 O\n0.500000 0.095557 0.191683 O\n0.500000 0.095866 0.334636 O\n0.500000 0.658164 0.272222 O\n0.500000 0.657541 0.129145 O\n0.500000 0.095810 0.477521 O\n0.500000 0.094237 0.620686 O\n0.500000 0.317616 0.724627 O\n0.500000 0.308544 0.579927 O\n0.500000 0.658185 0.415073 O\n0.500000 0.107272 0.766595 O\n0.500000 0.361355 0.869291 O\n0.500000 0.664913 0.701330 O\n0.500000 0.658009 0.557943 O\n0.500000 0.106457 0.903582 O\n0.500000 0.643969 0.848022 O\n0.500000 0.655160 0.985809 O\n0.500000 0.941879 0.098410 O\n0.500000 0.941681 0.241481 O\n0.500000 0.941765 0.384355 O\n0.500000 0.942617 0.527377 O\n0.500000 0.953962 0.672027 O\n0.500000 0.885852 0.810595 O\n0.500000 0.929348 0.953100 O\n0.000000 0.629184 0.051821 O\n0.000000 0.940271 0.006873 O\n0.000000 0.632726 0.338413 O\n0.000000 0.632689 0.195506 O\n0.000000 0.940100 0.294199 O\n0.000000 0.939923 0.151252 O\n0.000000 0.635469 0.624415 O\n0.000000 0.632799 0.481296 O\n0.000000 0.940430 0.579823 O\n0.000000 0.940095 0.437054 O\n0.000000 0.143987 0.844753 O\n0.000000 0.616099 0.905157 O\n0.000000 0.637226 0.766960 O\n0.000000 0.948659 0.723763 O\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Y",
"Ta",
"O"
],
"chemical_system": "O-Ta-Y",
"density": 6.386628289612703,
"density_atomic": 0.07452105079383739,
"volume": 1046.6841136712783,
"volume_molar": 8.08112700485164,
"formula_full": "Y20 Ta8 O50",
"formula_reduced": "Y10Ta4O25",
"formula_anonymous": "A4B10C25",
"energy": -765.78603135,
"energy_per_atom": -9.817769632692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -731.4360313499999,
"band_gap": 3.0184,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.481000Z",
"spacegroup": 6
}
]
}