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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=12183",
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"results": [
{
"id": "mp-24765",
"created_at": "2022-09-04T14:47:28.312925Z",
"structure_string": "K2 Ho2 H16 Ru2 C12 N12 O8\n1.0\n3.728543 -6.460005 0.000000\n3.728543 6.460005 0.000000\n0.000000 0.000000 14.190377\nK Ho H Ru C N O\n2 2 16 2 12 12 8\ndirect\n0.538510 0.461490 0.250000 K\n0.461490 0.538510 0.750000 K\n0.830892 0.169108 0.250000 Ho\n0.169108 0.830892 0.750000 Ho\n0.790288 0.209712 0.547049 H\n0.209712 0.790288 0.452951 H\n0.790288 0.209712 0.952951 H\n0.899729 0.100271 0.593943 H\n0.100271 0.899729 0.093943 H\n0.100271 0.899729 0.406057 H\n0.899729 0.100271 0.906057 H\n0.209712 0.790288 0.047049 H\n0.032562 0.621691 0.193634 H\n0.967438 0.378309 0.693634 H\n0.621691 0.032562 0.693634 H\n0.378309 0.967438 0.193634 H\n0.032562 0.621691 0.306366 H\n0.967438 0.378309 0.806366 H\n0.378309 0.967438 0.306366 H\n0.621691 0.032562 0.806366 H\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.257092 0.355378 0.089431 C\n0.355378 0.257092 0.589431 C\n0.742908 0.644622 0.589431 C\n0.644622 0.742908 0.089431 C\n0.358404 0.641596 0.561749 C\n0.641596 0.358404 0.061749 C\n0.641596 0.358404 0.438251 C\n0.358404 0.641596 0.938251 C\n0.257092 0.355378 0.410569 C\n0.742908 0.644622 0.910569 C\n0.644622 0.742908 0.410569 C\n0.355378 0.257092 0.910569 C\n0.275098 0.121907 0.855049 N\n0.878093 0.724902 0.644951 N\n0.121907 0.275098 0.144951 N\n0.275098 0.121907 0.644951 N\n0.724902 0.878093 0.144951 N\n0.279200 0.720800 0.896708 N\n0.720800 0.279200 0.396708 N\n0.720800 0.279200 0.103292 N\n0.279200 0.720800 0.603292 N\n0.878093 0.724902 0.855049 N\n0.724902 0.878093 0.355049 N\n0.121907 0.275098 0.355049 N\n0.825764 0.174236 0.891664 O\n0.536030 0.963174 0.750000 O\n0.174236 0.825764 0.108336 O\n0.825764 0.174236 0.608336 O\n0.963174 0.536030 0.250000 O\n0.463970 0.036826 0.250000 O\n0.036826 0.463970 0.750000 O\n0.174236 0.825764 0.391664 O\n",
"nsites": 54,
"nelements": 7,
"elements": [
"K",
"Ho",
"H",
"Ru",
"C",
"N",
"O"
],
"chemical_system": "C-H-Ho-K-N-O-Ru",
"density": 2.590750160089964,
"density_atomic": 0.07899467567293031,
"volume": 683.5903754270945,
"volume_molar": 7.623476783339275,
"formula_full": "K2 Ho2 H16 Ru2 C12 N12 O8",
"formula_reduced": "KHoH8RuC6(N3O2)2",
"formula_anonymous": "ABCD4E6F6G8",
"energy": -378.06892597,
"energy_per_atom": -7.001276406851852,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.24092597,
"band_gap": 3.6899,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:03.814000Z",
"spacegroup": 63
},
{
"id": "mp-641919",
"created_at": "2022-09-04T14:46:29.256550Z",
"structure_string": "K2 Li6 Ca14 Ti4 Si24 O72 F4\n1.0\n4.925684 8.554195 0.000000\n-4.925684 8.554195 0.000000\n0.000000 8.093198 19.484208\nK Li Ca Ti Si O F\n2 6 14 4 24 72 4\ndirect\n0.929130 0.070870 0.250000 K\n0.070870 0.929130 0.750000 K\n0.435559 0.071764 0.248744 Li\n0.928236 0.564441 0.251256 Li\n0.417506 0.582494 0.250000 Li\n0.071764 0.435559 0.748744 Li\n0.564441 0.928236 0.751256 Li\n0.582494 0.417506 0.750000 Li\n0.434349 0.711212 0.999947 Ca\n0.711212 0.434349 0.499947 Ca\n0.861906 0.428151 0.993374 Ca\n0.147503 0.292531 0.487372 Ca\n0.707469 0.852497 0.012628 Ca\n0.565651 0.288788 0.000053 Ca\n0.000000 0.000000 0.000000 Ca\n0.138094 0.571849 0.006626 Ca\n0.428151 0.861906 0.493374 Ca\n0.288788 0.565651 0.500053 Ca\n0.292531 0.147503 0.987372 Ca\n0.852497 0.707469 0.512628 Ca\n0.000000 0.000000 0.500000 Ca\n0.571849 0.138094 0.506626 Ca\n0.404791 0.264128 0.748351 Ti\n0.735872 0.595209 0.751649 Ti\n0.595209 0.735872 0.251649 Ti\n0.264128 0.404791 0.248351 Ti\n0.120431 0.651052 0.360719 Si\n0.107563 0.754637 0.139734 Si\n0.733899 0.004383 0.140118 Si\n0.246738 0.230513 0.637606 Si\n0.266101 0.995617 0.859882 Si\n0.892437 0.245363 0.860266 Si\n0.879569 0.348948 0.639281 Si\n0.995617 0.266101 0.359882 Si\n0.141123 0.510681 0.859522 Si\n0.611644 0.370965 0.139271 Si\n0.753262 0.769487 0.362394 Si\n0.769487 0.753262 0.862394 Si\n0.489319 0.858877 0.640478 Si\n0.629035 0.388356 0.360729 Si\n0.510681 0.141123 0.359522 Si\n0.245363 0.892437 0.360266 Si\n0.230513 0.246738 0.137606 Si\n0.348948 0.879569 0.139281 Si\n0.004383 0.733899 0.640118 Si\n0.754637 0.107563 0.639734 Si\n0.388356 0.629035 0.860729 Si\n0.370965 0.611644 0.639271 Si\n0.858877 0.489319 0.140478 Si\n0.651052 0.120431 0.860719 Si\n0.678041 0.175692 0.159120 O\n0.407466 0.886618 0.305730 O\n0.939026 0.743411 0.345314 O\n0.301799 0.300517 0.056511 O\n0.728553 0.029674 0.060488 O\n0.116235 0.563499 0.441677 O\n0.743411 0.939026 0.845314 O\n0.262478 0.308833 0.689675 O\n0.830021 0.263276 0.940300 O\n0.698201 0.699483 0.943489 O\n0.563499 0.116235 0.941677 O\n0.555619 0.547352 0.808724 O\n0.247914 0.606507 0.845538 O\n0.242611 0.531823 0.308164 O\n0.113382 0.592534 0.194270 O\n0.970326 0.271447 0.439512 O\n0.922321 0.898878 0.148204 O\n0.398142 0.559414 0.942035 O\n0.263276 0.830021 0.440300 O\n0.898878 0.922321 0.648204 O\n0.211630 0.398302 0.804285 O\n0.559414 0.398142 0.442035 O\n0.452648 0.444381 0.691276 O\n0.256589 0.060974 0.154686 O\n0.393493 0.752086 0.654462 O\n0.175692 0.678041 0.659120 O\n0.926512 0.620714 0.695661 O\n0.547352 0.555619 0.308724 O\n0.620714 0.926512 0.195661 O\n0.964714 0.650168 0.844671 O\n0.752086 0.393493 0.154462 O\n0.029674 0.728553 0.560488 O\n0.883765 0.436501 0.558323 O\n0.788370 0.601698 0.195715 O\n0.601858 0.440586 0.057965 O\n0.736724 0.169979 0.559700 O\n0.123992 0.417767 0.939528 O\n0.417767 0.123992 0.439528 O\n0.379286 0.073488 0.804339 O\n0.699483 0.698201 0.443489 O\n0.308833 0.262478 0.189675 O\n0.737522 0.691167 0.310325 O\n0.691167 0.737522 0.810325 O\n0.169979 0.736724 0.059700 O\n0.757389 0.468177 0.691836 O\n0.794514 0.175639 0.840803 O\n0.436501 0.883765 0.058323 O\n0.205486 0.824361 0.159197 O\n0.060974 0.256589 0.654686 O\n0.101122 0.077679 0.351796 O\n0.582233 0.876008 0.560472 O\n0.349832 0.035286 0.655329 O\n0.876008 0.582233 0.060472 O\n0.444381 0.452648 0.191276 O\n0.073488 0.379286 0.304339 O\n0.824308 0.321959 0.340880 O\n0.175639 0.794514 0.340803 O\n0.601698 0.788370 0.695715 O\n0.606507 0.247914 0.345538 O\n0.300517 0.301799 0.556511 O\n0.824361 0.205486 0.659197 O\n0.440586 0.601858 0.557965 O\n0.531823 0.242611 0.808164 O\n0.468177 0.757389 0.191836 O\n0.077679 0.101122 0.851796 O\n0.592534 0.113382 0.694270 O\n0.321959 0.824308 0.840880 O\n0.886618 0.407466 0.805730 O\n0.271447 0.970326 0.939512 O\n0.035286 0.349832 0.155329 O\n0.398302 0.211630 0.304285 O\n0.650168 0.964714 0.344671 O\n0.173412 0.034723 0.536471 F\n0.965277 0.826588 0.963529 F\n0.034723 0.173412 0.036471 F\n0.826588 0.965277 0.463529 F\n",
"nsites": 126,
"nelements": 7,
"elements": [
"K",
"Li",
"Ca",
"Ti",
"Si",
"O",
"F"
],
"chemical_system": "Ca-F-K-Li-O-Si-Ti",
"density": 2.805824558306482,
"density_atomic": 0.07673828680742505,
"volume": 1641.9443962333607,
"volume_molar": 7.847635138262311,
"formula_full": "K2 Li6 Ca14 Ti4 Si24 O72 F4",
"formula_reduced": "KLi3Ca7Ti2Si12(O18F)2",
"formula_anonymous": "AB2C2D3E7F12G36",
"energy": -990.87641495,
"energy_per_atom": -7.864098531349207,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -939.56441495,
"band_gap": 3.5221,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.128000Z",
"spacegroup": 15
},
{
"id": "mp-1223617",
"created_at": "2022-09-04T14:41:07.449997Z",
"structure_string": "K4 Mg8 Al4 Fe4 Si12 H8 O48\n1.0\n5.292368 0.002345 -0.962987\n0.005840 -18.629082 0.074575\n-0.064172 0.042674 -10.694791\nK Mg Al Fe Si H O\n4 8 4 4 12 8 48\ndirect\n0.994240 0.248771 0.024075 K\n0.494426 0.498717 0.024215 K\n0.994339 0.749266 0.024148 K\n0.494273 0.999249 0.024027 K\n0.504152 0.084419 0.494840 Mg\n0.004208 0.334232 0.494863 Mg\n0.504010 0.584318 0.494760 Mg\n0.004137 0.834496 0.494776 Mg\n0.003509 0.166235 0.495111 Mg\n0.503612 0.416235 0.495024 Mg\n0.003412 0.666365 0.495099 Mg\n0.503465 0.916386 0.495121 Mg\n0.424689 0.166337 0.233346 Al\n0.924891 0.416253 0.233347 Al\n0.424769 0.666394 0.233378 Al\n0.924722 0.916460 0.233301 Al\n0.995432 0.499113 0.493626 Fe\n0.495441 0.749286 0.493714 Fe\n0.495730 0.249154 0.493721 Fe\n0.995560 0.999262 0.493668 Fe\n0.925872 0.083912 0.229189 Si\n0.426042 0.333787 0.229186 Si\n0.925962 0.583853 0.229279 Si\n0.425909 0.833964 0.229235 Si\n0.076939 0.083212 0.762981 Si\n0.576860 0.333168 0.762923 Si\n0.076807 0.583190 0.762892 Si\n0.577004 0.833253 0.762934 Si\n0.579270 0.165724 0.763012 Si\n0.079207 0.415690 0.762903 Si\n0.579182 0.665751 0.762934 Si\n0.079321 0.915789 0.763014 Si\n0.391880 0.001257 0.310939 H\n0.891854 0.251046 0.310914 H\n0.392240 0.500972 0.310789 H\n0.891908 0.751205 0.310989 H\n0.605579 0.001695 0.692858 H\n0.105579 0.251536 0.692872 H\n0.605462 0.501664 0.692696 H\n0.105867 0.751791 0.692735 H\n0.874527 0.250062 0.402464 O\n0.374624 0.500044 0.402339 O\n0.874406 0.750255 0.402529 O\n0.374416 0.000244 0.402489 O\n0.617279 0.001487 0.601656 O\n0.117309 0.251319 0.601666 O\n0.617174 0.501376 0.601512 O\n0.117242 0.751522 0.601564 O\n0.365084 0.164649 0.400306 O\n0.865408 0.414531 0.400336 O\n0.365114 0.664685 0.400380 O\n0.865001 0.914751 0.400284 O\n0.868270 0.086435 0.386988 O\n0.368387 0.336292 0.386991 O\n0.868416 0.586405 0.387140 O\n0.368370 0.836550 0.387064 O\n0.126927 0.084545 0.609920 O\n0.626926 0.334459 0.609873 O\n0.126752 0.584519 0.609826 O\n0.626970 0.834656 0.609873 O\n0.637136 0.163154 0.610313 O\n0.137076 0.413082 0.610213 O\n0.637038 0.663196 0.610230 O\n0.137145 0.913275 0.610310 O\n0.019207 0.003296 0.177426 O\n0.519302 0.253139 0.177425 O\n0.018904 0.503164 0.177648 O\n0.518843 0.753301 0.177617 O\n0.553288 0.249682 0.819238 O\n0.053282 0.499679 0.819106 O\n0.553326 0.749741 0.819159 O\n0.053320 0.999739 0.819320 O\n0.149023 0.141545 0.173664 O\n0.649273 0.391380 0.173703 O\n0.149166 0.641455 0.173745 O\n0.649107 0.891581 0.173626 O\n0.668725 0.104781 0.173530 O\n0.168999 0.354713 0.173494 O\n0.668841 0.604796 0.173692 O\n0.168806 0.854893 0.173600 O\n0.309598 0.123899 0.821018 O\n0.809469 0.373896 0.820927 O\n0.309433 0.623931 0.820904 O\n0.809682 0.873927 0.821014 O\n0.808962 0.125644 0.823648 O\n0.308846 0.375593 0.823561 O\n0.808818 0.625629 0.823588 O\n0.309020 0.875692 0.823644 O\n",
"nsites": 88,
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"elements": [
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"Mg",
"Al",
"Fe",
"Si",
"H",
"O"
],
"chemical_system": "Al-Fe-H-K-Mg-O-Si",
"density": 2.8241075505026427,
"density_atomic": 0.08336849260558984,
"volume": 1055.554649600317,
"volume_molar": 7.223521227006348,
"formula_full": "K4 Mg8 Al4 Fe4 Si12 H8 O48",
"formula_reduced": "KMg2AlFeSi3(HO6)2",
"formula_anonymous": "ABCD2E2F3G12",
"energy": -643.29871887,
"energy_per_atom": -7.3102127144318185,
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"band_gap": 3.0954,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.81e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.579000Z",
"spacegroup": 1
},
{
"id": "mp-1223590",
"created_at": "2022-09-04T14:41:02.748060Z",
"structure_string": "K1 Mg1 Mn2 Al1 Ge3 O10 F2\n1.0\n2.740366 4.811248 -0.502866\n2.738288 -4.808884 -0.491316\n0.014449 0.012710 -10.701754\nK Mg Mn Al Ge O F\n1 1 2 1 3 10 2\ndirect\n0.493631 0.489632 0.024963 K\n0.331234 0.672439 0.494090 Mg\n0.997470 0.995232 0.489783 Mn\n0.678373 0.340670 0.489804 Mn\n0.095606 0.757422 0.223919 Al\n0.757215 0.089303 0.219228 Ge\n0.913996 0.243865 0.773417 Ge\n0.245798 0.907419 0.773069 Ge\n0.019182 0.016418 0.166253 O\n0.992666 0.989135 0.839491 O\n0.872118 0.443829 0.166857 O\n0.447786 0.875314 0.159461 O\n0.115750 0.551719 0.842662 O\n0.556338 0.117171 0.838524 O\n0.048694 0.703632 0.393456 O\n0.688752 0.024133 0.391142 O\n0.975028 0.306166 0.607208 O\n0.298969 0.957498 0.606700 O\n0.365529 0.386999 0.400800 F\n0.605862 0.632006 0.599176 F\n",
"nsites": 20,
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"elements": [
"K",
"Mg",
"Mn",
"Al",
"Ge",
"O",
"F"
],
"chemical_system": "Al-F-Ge-K-Mg-Mn-O",
"density": 3.6289255109261878,
"density_atomic": 0.07093444570905111,
"volume": 281.95046567408417,
"volume_molar": 8.489726958184416,
"formula_full": "K1 Mg1 Mn2 Al1 Ge3 O10 F2",
"formula_reduced": "KMgMn2AlGe3(O5F)2",
"formula_anonymous": "ABCD2E2F3G10",
"energy": -143.51831953,
"energy_per_atom": -7.175915976500001,
"energy_above_hull": null,
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"energy_uncorrected": -132.38831953,
"band_gap": 1.9956,
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"is_magnetic": true,
"total_magnetization": 9.97e-05,
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"updated_at": "2021-11-28T01:35:09.324000Z",
"spacegroup": 1
},
{
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