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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=10362",
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"results": [
{
"id": "mp-1080121",
"created_at": "2022-09-04T14:41:49.427379Z",
"structure_string": "K2 Se6\n1.0\n2.735766 5.858845 0.000000\n-2.735766 5.858845 0.000000\n0.000000 3.060502 7.773640\nK Se\n2 6\ndirect\n0.967095 0.827757 0.752082 K\n0.172243 0.032905 0.247918 K\n0.701691 0.570720 0.478615 Se\n0.429280 0.298309 0.521385 Se\n0.862479 0.813722 0.191152 Se\n0.186278 0.137521 0.808848 Se\n0.709254 0.490320 0.796479 Se\n0.509680 0.290746 0.203521 Se\n",
"nsites": 8,
"nelements": 2,
"elements": [
"K",
"Se"
],
"chemical_system": "K-Se",
"density": 3.6779739734584,
"density_atomic": 0.0321029254654258,
"volume": 249.19847284995373,
"volume_molar": 18.758853508493246,
"formula_full": "K2 Se6",
"formula_reduced": "KSe3",
"formula_anonymous": "AB3",
"energy": -29.53528131,
"energy_per_atom": -3.69191016375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -26.70328131,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.27e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.675000Z",
"spacegroup": 5
},
{
"id": "mp-755582",
"created_at": "2022-09-04T14:41:49.435954Z",
"structure_string": "Li4 Mn2 F8\n1.0\n2.738870 4.744743 0.000000\n-2.738870 4.744743 0.000000\n0.000000 0.048327 6.134133\nLi Mn F\n4 2 8\ndirect\n0.300220 0.378991 0.165569 Li\n0.024249 0.975751 0.500000 Li\n0.022483 0.977517 0.000000 Li\n0.621009 0.699780 0.834431 Li\n0.409363 0.286446 0.674496 Mn\n0.713554 0.590637 0.325504 Mn\n0.352658 0.105483 0.950751 F\n0.150488 0.301534 0.426464 F\n0.265959 0.712381 0.741076 F\n0.794449 0.263868 0.746785 F\n0.736132 0.205551 0.253215 F\n0.287619 0.734041 0.258924 F\n0.698466 0.849512 0.573536 F\n0.894517 0.647342 0.049249 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.0166249587392757,
"density_atomic": 0.08781338917022062,
"volume": 159.42899063902314,
"volume_molar": 6.857884448949427,
"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -83.23384894,
"energy_per_atom": -5.945274924285714,
"energy_above_hull": null,
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"energy_uncorrected": -76.20184894,
"band_gap": 3.6791,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 10.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.341000Z",
"spacegroup": 5
},
{
"id": "mp-1223684",
"created_at": "2022-09-04T14:41:49.931758Z",
"structure_string": "K2 Na2 Mg6 Zn4 Si24 O60\n1.0\n5.147719 8.915392 0.000000\n-5.147719 8.915392 0.000000\n0.000000 0.001197 14.440181\nK Na Mg Zn Si O\n2 2 6 4 24 60\ndirect\n0.000118 0.999882 0.500000 K\n0.000031 0.999969 0.000000 K\n0.333401 0.333280 0.250008 Na\n0.666720 0.666599 0.749992 Na\n0.333281 0.333667 0.503809 Mg\n0.333340 0.333311 0.996437 Mg\n0.666689 0.666660 0.003563 Mg\n0.666333 0.666719 0.496191 Mg\n0.500459 0.000038 0.500013 Mg\n0.999962 0.499541 0.499987 Mg\n0.500222 0.499778 0.500000 Zn\n0.499681 0.999996 0.000006 Zn\n0.000004 0.500319 0.999994 Zn\n0.500289 0.499711 0.000000 Zn\n0.352328 0.885446 0.359826 Si\n0.885366 0.762167 0.359860 Si\n0.762410 0.351407 0.359737 Si\n0.351480 0.886275 0.140288 Si\n0.886288 0.762275 0.140291 Si\n0.762230 0.351496 0.140286 Si\n0.237725 0.113712 0.859709 Si\n0.648504 0.237770 0.859714 Si\n0.113725 0.648520 0.859712 Si\n0.237833 0.114634 0.640140 Si\n0.648593 0.237590 0.640263 Si\n0.114554 0.647672 0.640174 Si\n0.650084 0.113190 0.139409 Si\n0.113234 0.236654 0.139381 Si\n0.236717 0.650059 0.139438 Si\n0.649438 0.113876 0.360547 Si\n0.114035 0.236600 0.360568 Si\n0.236408 0.650164 0.360544 Si\n0.763400 0.885965 0.639432 Si\n0.349836 0.763592 0.639456 Si\n0.886124 0.350562 0.639453 Si\n0.763346 0.886766 0.860619 Si\n0.349941 0.763283 0.860562 Si\n0.886810 0.349916 0.860591 Si\n0.274514 0.783305 0.383297 O\n0.782235 0.942046 0.383637 O\n0.942181 0.275716 0.383671 O\n0.274932 0.783141 0.116576 O\n0.783162 0.941953 0.116536 O\n0.941905 0.274937 0.116602 O\n0.058047 0.216838 0.883464 O\n0.725063 0.058095 0.883398 O\n0.216859 0.725068 0.883424 O\n0.057954 0.217765 0.616363 O\n0.724284 0.057819 0.616329 O\n0.216695 0.725486 0.616703 O\n0.726063 0.216180 0.116246 O\n0.216163 0.057741 0.116190 O\n0.057809 0.726027 0.116234 O\n0.726348 0.216048 0.383665 O\n0.217002 0.057742 0.383905 O\n0.057567 0.725297 0.383922 O\n0.942258 0.782998 0.616095 O\n0.274703 0.942433 0.616078 O\n0.783952 0.273652 0.616335 O\n0.942259 0.783837 0.883810 O\n0.273973 0.942191 0.883766 O\n0.783820 0.273937 0.883754 O\n0.494729 0.845580 0.423532 O\n0.845413 0.659710 0.423581 O\n0.660395 0.495436 0.423120 O\n0.495631 0.844129 0.076856 O\n0.844162 0.660202 0.076868 O\n0.660196 0.495644 0.076907 O\n0.339798 0.155838 0.923132 O\n0.504356 0.339804 0.923093 O\n0.155871 0.504369 0.923144 O\n0.340290 0.154587 0.576419 O\n0.504564 0.339605 0.576880 O\n0.154420 0.505271 0.576468 O\n0.501407 0.157744 0.079831 O\n0.157739 0.340852 0.079846 O\n0.340891 0.501375 0.079897 O\n0.502262 0.156231 0.420473 O\n0.156185 0.341571 0.420437 O\n0.340753 0.501462 0.420117 O\n0.658429 0.843815 0.579563 O\n0.498538 0.659247 0.579883 O\n0.843769 0.497738 0.579527 O\n0.659148 0.842261 0.920154 O\n0.498625 0.659109 0.920103 O\n0.842256 0.498593 0.920169 O\n0.392509 0.871900 0.249900 O\n0.871879 0.735736 0.249909 O\n0.735603 0.392384 0.249931 O\n0.264264 0.128121 0.750091 O\n0.607616 0.264397 0.750069 O\n0.128100 0.607491 0.750100 O\n0.601069 0.135370 0.249878 O\n0.135321 0.263480 0.249904 O\n0.263582 0.601214 0.249978 O\n0.736520 0.864679 0.750096 O\n0.398786 0.736418 0.750022 O\n0.864630 0.398931 0.750122 O\n",
"nsites": 98,
"nelements": 6,
"elements": [
"K",
"Na",
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "K-Mg-Na-O-Si-Zn",
"density": 2.713195520836915,
"density_atomic": 0.07393807983629604,
"volume": 1325.4333926033607,
"volume_molar": 8.14484332475692,
"formula_full": "K2 Na2 Mg6 Zn4 Si24 O60",
"formula_reduced": "KNaMg3Zn2(Si2O5)6",
"formula_anonymous": "ABC2D3E12F30",
"energy": -748.82120683,
"energy_per_atom": -7.641032722755103,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -707.60120683,
"band_gap": 4.285,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004916,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.568000Z",
"spacegroup": 5
},
{
"id": "mp-752984",
"created_at": "2022-09-04T14:41:50.019307Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n-4.875769 2.381206 0.340543\n-0.974181 -4.761303 6.429449\n3.901196 2.381378 6.089840\nLi Ni P O\n4 4 4 16\ndirect\n0.739365 0.760684 0.739352 Li\n0.239343 0.260719 0.239251 Li\n0.483241 0.516796 0.483252 Li\n0.983251 0.016783 0.983267 Li\n0.917736 0.523014 0.185427 Ni\n0.610843 0.948458 0.343039 Ni\n0.417593 0.023150 0.685382 Ni\n0.110736 0.448652 0.842798 Ni\n0.094034 0.770738 0.453594 P\n0.593995 0.270699 0.953647 P\n0.909108 0.226254 0.549399 P\n0.409193 0.726238 0.049409 P\n0.148486 0.212435 0.477566 O\n0.648659 0.712383 0.977675 O\n0.952001 0.687112 0.622711 O\n0.452025 0.187024 0.122782 O\n0.367491 0.840004 0.536338 O\n0.867464 0.339997 0.036317 O\n0.744434 0.048072 0.575684 O\n0.244294 0.548124 0.075509 O\n0.122540 0.622177 0.382933 O\n0.622489 0.122206 0.882879 O\n0.007933 0.247036 0.747696 O\n0.507876 0.747065 0.247697 O\n0.950991 0.939522 0.285973 O\n0.450888 0.439449 0.786017 O\n0.727855 0.381702 0.393112 O\n0.227961 0.881678 0.893119 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ni",
"P",
"O"
],
"chemical_system": "Li-Ni-O-P",
"density": 3.61105643989258,
"density_atomic": 0.09478117682102126,
"volume": 295.41730688650784,
"volume_molar": 6.3537307321809555,
"formula_full": "Li4 Ni4 P4 O16",
"formula_reduced": "LiNiPO4",
"formula_anonymous": "ABCD4",
"energy": -195.46036565,
"energy_per_atom": -6.980727344642857,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -174.30436565,
"band_gap": 2.7322999999999995,
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"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:38.971000Z",
"spacegroup": 5
},
{
"id": "mp-769460",
"created_at": "2022-09-04T14:41:50.127348Z",
"structure_string": "Li9 Mn12 Ni3 O32\n1.0\n5.872973 5.861058 0.000000\n-5.872973 5.861058 0.000000\n0.000000 0.040505 8.263548\nLi Mn Ni O\n9 12 3 32\ndirect\n0.007439 0.248163 0.872076 Li\n0.245476 0.000917 0.629684 Li\n0.745213 0.497282 0.622296 Li\n0.502718 0.254787 0.377704 Li\n0.999083 0.754524 0.370316 Li\n0.751837 0.992561 0.127924 Li\n0.252325 0.504048 0.119511 Li\n0.125837 0.874163 0.000000 Li\n0.495952 0.747675 0.880489 Li\n0.623202 0.122301 0.752154 Mn\n0.874245 0.869510 0.750098 Mn\n0.121827 0.626672 0.748426 Mn\n0.621239 0.875014 0.502459 Mn\n0.371226 0.628774 0.500000 Mn\n0.124986 0.378761 0.497541 Mn\n0.373328 0.878173 0.251574 Mn\n0.130490 0.125755 0.249902 Mn\n0.877699 0.376798 0.247846 Mn\n0.376801 0.123306 0.004010 Mn\n0.628028 0.371972 0.000000 Mn\n0.876694 0.623199 0.995990 Mn\n0.374344 0.375789 0.750764 Ni\n0.876291 0.123709 0.500000 Ni\n0.624211 0.625656 0.249236 Ni\n0.393368 0.125039 0.772165 O\n0.624525 0.351714 0.766169 O\n0.884417 0.636250 0.758907 O\n0.099324 0.855555 0.745580 O\n0.861381 0.105619 0.732532 O\n0.635713 0.887301 0.739038 O\n0.351355 0.624788 0.733151 O\n0.125524 0.392147 0.726929 O\n0.629008 0.108790 0.519898 O\n0.852137 0.879783 0.512961 O\n0.135733 0.613565 0.508728 O\n0.357003 0.397912 0.499791 O\n0.602088 0.642997 0.500209 O\n0.386435 0.864267 0.491272 O\n0.120217 0.147863 0.487039 O\n0.891210 0.370992 0.480102 O\n0.607853 0.874476 0.273071 O\n0.375212 0.648645 0.266849 O\n0.112699 0.364287 0.260962 O\n0.894381 0.138619 0.267468 O\n0.144445 0.900676 0.254420 O\n0.363750 0.115583 0.241093 O\n0.648286 0.375475 0.233831 O\n0.874961 0.606632 0.227835 O\n0.378384 0.894996 0.025121 O\n0.149144 0.128390 0.020605 O\n0.864520 0.382826 0.012168 O\n0.642203 0.600838 0.000049 O\n0.399162 0.357797 0.999951 O\n0.617174 0.135480 0.987832 O\n0.871610 0.850856 0.979395 O\n0.105004 0.621616 0.974879 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Ni",
"O"
],
"chemical_system": "Li-Mn-Ni-O",
"density": 4.115019372944326,
"density_atomic": 0.09843679246245646,
"volume": 568.8929779112648,
"volume_molar": 6.117774268495013,
"formula_full": "Li9 Mn12 Ni3 O32",
"formula_reduced": "Li9Mn12Ni3O32",
"formula_anonymous": "A3B9C12D32",
"energy": -413.03546877,
"energy_per_atom": -7.375633370892857,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -363.41246877,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:29.893000Z",
"spacegroup": 5
},
{
"id": "mp-1223687",
"created_at": "2022-09-04T14:41:50.439649Z",
"structure_string": "Li3 Ce4 B12 H48 Cl4\n1.0\n5.788387 8.135574 0.000000\n-5.788387 8.135574 0.000000\n0.000000 8.034513 8.263159\nLi Ce B H Cl\n3 4 12 48 4\ndirect\n0.239716 0.760284 0.500000 Li\n0.504860 0.493612 0.245637 Li\n0.506388 0.495140 0.754363 Li\n0.288371 0.000858 0.712786 Ce\n0.997709 0.282477 0.005628 Ce\n0.717523 0.002291 0.994372 Ce\n0.999142 0.711629 0.287214 Ce\n0.482701 0.248168 0.509822 B\n0.484111 0.752764 0.756932 B\n0.243151 0.993870 0.515369 B\n0.243368 0.488762 0.755561 B\n0.753886 0.482350 0.006721 B\n0.000230 0.242336 0.241525 B\n0.511238 0.756632 0.244439 B\n0.517650 0.246114 0.993279 B\n0.757664 0.999770 0.758475 B\n0.751832 0.517299 0.490178 B\n0.247236 0.515889 0.243068 B\n0.006130 0.756849 0.484631 B\n0.527154 0.143497 0.468462 H\n0.528277 0.855513 0.612602 H\n0.388366 0.995744 0.471961 H\n0.141903 0.531142 0.857778 H\n0.857388 0.525962 0.005745 H\n0.999563 0.387731 0.139111 H\n0.468858 0.858097 0.142222 H\n0.474038 0.142612 0.994255 H\n0.612269 0.000437 0.860889 H\n0.856503 0.472846 0.531538 H\n0.144487 0.471723 0.387398 H\n0.004256 0.611634 0.528039 H\n0.579064 0.358758 0.413822 H\n0.581495 0.641990 0.771537 H\n0.228196 0.996107 0.417104 H\n0.353232 0.587770 0.646175 H\n0.643267 0.580362 0.005430 H\n0.000344 0.225475 0.353248 H\n0.412230 0.646768 0.353825 H\n0.419638 0.356733 0.994570 H\n0.774525 0.999656 0.646752 H\n0.641242 0.420936 0.586178 H\n0.358010 0.418505 0.228463 H\n0.003893 0.771804 0.582896 H\n0.469538 0.180034 0.644851 H\n0.346177 0.707871 0.817527 H\n0.176149 0.114341 0.532018 H\n0.344210 0.293227 0.526401 H\n0.181713 0.872407 0.651736 H\n0.469178 0.822779 0.823984 H\n0.174859 0.473501 0.702397 H\n0.708256 0.345366 0.127668 H\n0.120522 0.180171 0.164004 H\n0.297388 0.353714 0.822933 H\n0.879091 0.182013 0.282745 H\n0.822239 0.465448 0.886946 H\n0.526499 0.825141 0.297603 H\n0.654634 0.291744 0.872332 H\n0.819829 0.879478 0.835996 H\n0.646286 0.702612 0.177067 H\n0.817987 0.120909 0.717255 H\n0.534552 0.177761 0.113054 H\n0.819966 0.530462 0.355149 H\n0.292129 0.653823 0.182473 H\n0.885659 0.823851 0.467982 H\n0.706773 0.655790 0.473599 H\n0.127593 0.818287 0.348264 H\n0.177221 0.530822 0.176016 H\n0.786852 0.000251 0.212982 Cl\n0.000414 0.786565 0.999232 Cl\n0.213435 0.999586 0.000768 Cl\n0.999749 0.213148 0.787018 Cl\n",
"nsites": 71,
"nelements": 5,
"elements": [
"Li",
"Ce",
"B",
"H",
"Cl"
],
"chemical_system": "B-Ce-Cl-H-Li",
"density": 1.922889184861652,
"density_atomic": 0.09122974990832805,
"volume": 778.2549011845823,
"volume_molar": 6.6010712142161205,
"formula_full": "Li3 Ce4 B12 H48 Cl4",
"formula_reduced": "Li3Ce4B12(H12Cl)4",
"formula_anonymous": "A3B4C4D12E48",
"energy": -312.9493797,
"energy_per_atom": -4.407737742253521,
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"energy_uncorrected": -310.4933797,
"band_gap": 0.0584999999999999,
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"total_magnetization": 3.1014011,
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"updated_at": "2021-11-28T01:35:26.966000Z",
"spacegroup": 5
},
{
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