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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=spacegroup&page=94",
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"results": [
{
"id": "jvasp-88729",
"created_at": "2022-09-04T14:35:45.809659Z",
"updated_at": "2022-09-04T14:35:45.809683Z",
"structure_string": "Ca2 H16 Cl4 O8\n1.0\n6.549103 -0.004429 -0.405882\n-2.279458 5.801389 -0.759527\n-0.017837 0.115704 8.311837\nCa H Cl O\n2 16 4 8\ndirect\n0.881626 0.004039 0.744583 Ca\n0.118372 0.995961 0.255417 Ca\n0.204282 0.754530 0.533171 H\n0.795716 0.245469 0.466829 H\n0.391632 0.761743 0.418199 H\n0.554393 0.242319 0.169737 H\n0.445605 0.757681 0.830263 H\n0.549856 0.408353 0.324359 H\n0.450142 0.591647 0.675641 H\n0.608367 0.238256 0.581801 H\n0.096089 0.684197 0.818929 H\n0.081177 0.460426 0.331652 H\n0.918821 0.539573 0.668348 H\n0.788809 0.647198 -0.001444 H\n0.211191 0.352802 0.001443 H\n0.672773 0.810383 0.067122 H\n0.327226 0.189616 0.932878 H\n0.903909 0.315803 0.181071 H\n0.738348 0.764965 0.407003 Cl\n0.261651 0.235034 0.592997 Cl\n0.291635 0.718513 0.048317 Cl\n0.708364 0.281487 0.951683 Cl\n0.765795 0.260109 0.582196 O\n0.186012 0.187243 0.969456 O\n0.813986 0.812757 0.030544 O\n0.019239 0.698837 0.716553 O\n0.980759 0.301162 0.283447 O\n0.514848 0.754164 0.728269 O\n0.485151 0.245835 0.271731 O\n0.234204 0.739890 0.417804 O\n",
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{
"id": "jvasp-98779",
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"updated_at": "2022-09-04T14:35:45.899315Z",
"structure_string": "Bi2 S8 N6 Cl8\n1.0\n7.388614 0.089729 0.455934\n2.073790 8.429700 3.595872\n0.084904 0.063123 9.254735\nBi S N Cl\n2 8 6 8\ndirect\n0.746671 0.038721 0.880703 Bi\n0.253328 0.961279 0.119297 Bi\n0.255591 0.467048 0.085442 S\n0.529348 0.345017 0.350050 S\n0.808302 0.715090 0.456267 S\n0.744408 0.532952 0.914558 S\n-0.006970 0.372305 0.351144 S\n0.191697 0.284909 0.543733 S\n0.006970 0.627695 0.648857 S\n0.470651 0.654982 0.649950 S\n0.082376 0.435456 0.186130 N\n0.449943 0.419992 0.174479 N\n0.610259 0.698274 0.517463 N\n0.917623 0.564544 0.813870 N\n0.550056 0.580008 0.825522 N\n0.389740 0.301725 0.482537 N\n0.655347 0.950692 0.673399 Cl\n0.108965 0.882752 0.873588 Cl\n0.622878 0.781293 0.114783 Cl\n0.344651 0.049307 0.326601 Cl\n0.377121 0.218707 0.885217 Cl\n0.891034 0.117248 0.126412 Cl\n0.198972 0.691359 0.337308 Cl\n0.801027 0.308640 0.662692 Cl\n",
"nsites": 24,
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"elements": [
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{
"id": "jvasp-42324",
"created_at": "2022-09-04T14:35:45.947328Z",
"updated_at": "2022-09-04T14:35:45.947346Z",
"structure_string": "Ca2 Fe1 P2 H8 O12\n1.0\n5.901683 0.033183 -0.010990\n1.583158 6.240589 0.035912\n1.403988 2.030254 6.404784\nCa Fe P H O\n2 1 2 8 12\ndirect\n0.703658 0.664517 0.791178 Ca\n0.296343 0.335482 0.208821 Ca\n0.000000 0.000000 0.000000 Fe\n0.774176 0.562140 0.284564 P\n0.225825 0.437859 0.715435 P\n0.770104 0.171259 0.291829 H\n0.821640 0.143992 0.623559 H\n0.624904 0.167772 0.809993 H\n0.322468 0.061277 0.672994 H\n0.178360 0.856008 0.376440 H\n0.229896 0.828740 0.708170 H\n0.677533 0.938723 0.327005 H\n0.375096 0.832227 0.190006 H\n0.759854 0.053530 0.768651 O\n0.309328 0.905864 0.775354 O\n0.240147 0.946469 0.231348 O\n0.680953 0.681315 0.452509 O\n0.979941 0.668471 0.127537 O\n0.113181 0.690710 0.622422 O\n0.425940 0.407732 0.845966 O\n0.574060 0.592267 0.154033 O\n0.886820 0.309289 0.377577 O\n0.020059 0.331528 0.872462 O\n0.319048 0.318684 0.547490 O\n0.690672 0.094135 0.224645 O\n",
"nsites": 25,
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{
"id": "jvasp-85781",
"created_at": "2022-09-04T14:35:46.167937Z",
"updated_at": "2022-09-04T14:35:46.167967Z",
"structure_string": "Na2 H8 I2 O4\n1.0\n6.326085 0.110487 -3.308265\n-2.350656 5.311810 0.901494\n0.039234 0.024460 7.069620\nNa H I O\n2 8 2 4\ndirect\n0.861563 0.679373 0.517086 Na\n0.138437 0.320627 0.482914 Na\n0.106909 0.391215 0.861422 H\n0.893091 0.608786 0.138578 H\n0.862612 0.202606 0.719961 H\n0.137388 0.797394 0.280039 H\n0.264122 0.053968 0.861934 H\n0.735878 0.946033 0.138066 H\n0.347563 0.953548 0.733196 H\n0.652437 0.046453 0.266804 H\n0.621939 0.753501 0.776900 I\n0.378061 0.246500 0.223100 I\n0.982844 0.363418 0.715178 O\n0.017156 0.636583 0.284822 O\n0.222753 -0.000423 0.717568 O\n0.777248 0.000424 0.282433 O\n",
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"density_atomic": 0.0666277025075717,
"volume": 240.14035300379342,
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{
"id": "jvasp-85573",
"created_at": "2022-09-04T14:35:46.285060Z",
"updated_at": "2022-09-04T14:35:46.285077Z",
"structure_string": "V4 O8\n1.0\n4.807336 1.016650 0.376056\n1.560643 4.690353 -0.164651\n1.390302 -0.562025 7.336824\nV O\n4 8\ndirect\n0.137911 0.724036 0.000699 V\n0.862089 0.275964 -0.000697 V\n0.319319 0.082985 0.249521 V\n0.680681 0.917013 0.750480 V\n0.826153 0.839380 0.525589 O\n0.173847 0.160619 0.474411 O\n0.285023 0.940470 0.830057 O\n0.714978 0.059529 0.169944 O\n0.587634 0.310502 0.847098 O\n0.412367 0.689496 0.152903 O\n0.947966 0.589797 0.848918 O\n0.052034 0.410202 0.151082 O\n",
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{
"id": "jvasp-96799",
"created_at": "2022-09-04T14:35:46.312841Z",
"updated_at": "2022-09-04T14:35:46.312867Z",
"structure_string": "Ca1 Ta2 Bi2 O9\n1.0\n3.790287 -0.108914 -1.017687\n-0.215658 3.739348 -1.108709\n-1.468273 -1.574800 14.506186\nCa Ta Bi O\n1 2 2 9\ndirect\n0.500000 0.500001 -0.000000 Ca\n0.772613 0.758215 0.834600 Ta\n0.227388 0.241787 0.165400 Ta\n0.146240 0.118119 0.398866 Bi\n0.853761 0.881883 0.601135 Bi\n0.810896 0.287817 0.853624 O\n0.589543 0.545529 0.682674 O\n0.250601 0.751460 0.501913 O\n0.749400 0.248542 0.498088 O\n0.305650 0.790528 0.854472 O\n0.189105 0.712185 0.146377 O\n0.694352 0.209474 0.145528 O\n0.410458 0.454472 0.317326 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 14,
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],
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"volume": 192.5301434197928,
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{
"id": "jvasp-91420",
"created_at": "2022-09-04T14:35:46.465794Z",
"updated_at": "2022-09-04T14:35:46.465813Z",
"structure_string": "Rb8 Li4 Nb4 S16\n1.0\n7.041695 0.043767 0.291883\n1.168688 10.789806 3.592270\n0.051034 0.006479 11.867612\nRb Li Nb S\n8 4 4 16\ndirect\n0.265482 0.371978 0.278110 Rb\n0.734519 0.628023 0.721889 Rb\n0.749500 0.156197 0.856334 Rb\n0.751747 0.651547 0.348109 Rb\n0.250500 0.843804 0.143665 Rb\n0.675466 0.098304 0.251823 Rb\n0.324534 0.901696 0.748177 Rb\n0.248253 0.348454 0.651891 Rb\n0.171084 0.009438 0.414394 Li\n0.783651 0.480603 0.071386 Li\n0.828916 0.990563 0.585605 Li\n0.216349 0.519398 0.928614 Li\n0.776769 0.274682 0.485938 Nb\n0.223231 0.725319 0.514062 Nb\n0.211578 0.229205 0.013202 Nb\n0.788423 0.770796 0.986797 Nb\n0.266098 0.101093 0.898369 S\n0.454786 0.856813 0.465290 S\n0.160576 0.115651 0.206984 S\n0.061115 0.146563 0.532168 S\n0.958472 0.376320 0.935533 S\n0.533698 0.661745 0.993905 S\n0.733902 0.898907 0.101631 S\n0.041529 0.623681 0.064466 S\n0.240331 0.619275 0.713297 S\n0.938885 0.853438 0.467831 S\n0.746900 0.404429 0.599367 S\n0.253100 0.595572 0.400633 S\n0.759669 0.380726 0.286702 S\n0.466302 0.338256 0.006094 S\n0.545214 0.143188 0.534709 S\n0.839424 0.884350 0.793015 S\n",
"nsites": 32,
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],
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"density_atomic": 0.03552546857969608,
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"formula_full": "Rb8 Li4 Nb4 S16",
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{
"id": "jvasp-61409",
"created_at": "2022-09-04T14:35:47.128856Z",
"updated_at": "2022-09-04T14:35:47.128884Z",
"structure_string": "Li6 Al2 B4 O12\n1.0\n4.905678 -0.002843 -0.022757\n0.041431 6.151065 -0.284205\n0.111201 2.386319 7.515209\nLi Al B O\n6 2 4 12\ndirect\n0.679817 0.394927 0.428058 Li\n0.320183 0.605075 0.571942 Li\n0.175345 0.469663 0.238363 Li\n0.824655 0.530339 0.761636 Li\n0.831676 0.236682 0.111364 Li\n0.168324 0.763320 0.888635 Li\n0.650594 0.051822 0.771599 Al\n0.349406 0.948180 0.228400 Al\n0.659687 0.677320 0.070811 B\n0.340313 0.322681 0.929188 B\n0.164900 0.172555 0.588469 B\n0.835100 0.827446 0.411531 B\n0.310106 0.013055 0.715755 O\n0.775646 0.793134 0.909170 O\n0.224354 0.206868 0.090829 O\n0.880288 0.163623 0.600861 O\n0.119712 0.836379 0.399138 O\n0.294036 0.335013 0.466156 O\n0.705965 0.664989 0.533844 O\n0.792270 0.509311 0.182722 O\n0.207730 0.490690 0.817277 O\n0.388482 0.740058 0.104009 O\n0.611518 0.259944 0.895991 O\n0.689894 -0.013054 0.284245 O\n",
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],
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"density_atomic": 0.10429619672285018,
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"formula_full": "Li6 Al2 B4 O12",
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{
"id": "jvasp-48241",
"created_at": "2022-09-04T14:35:46.687738Z",
"updated_at": "2022-09-04T14:35:46.687761Z",
"structure_string": "Li4 Ti3 V3 O12\n1.0\n5.078598 0.000735 0.000585\n1.733905 5.709874 -0.021623\n1.729211 1.171260 7.518891\nLi Ti V O\n4 3 3 12\ndirect\n0.501838 0.665193 0.334410 Li\n0.498162 0.334807 0.665591 Li\n0.992822 0.834526 0.166012 Li\n0.007179 0.165474 0.833989 Li\n0.516437 0.829545 0.667110 Ti\n0.500000 0.500000 0.000001 Ti\n0.483563 0.170455 0.332891 Ti\n-0.000000 -0.000000 0.500000 V\n0.994729 0.670819 0.828976 V\n0.005272 0.329181 0.171025 V\n0.264417 0.489108 0.238894 O\n0.257498 0.812898 0.906266 O\n0.745632 0.311730 0.408377 O\n0.760712 0.641031 0.078273 O\n0.254369 0.688270 0.591624 O\n0.757671 0.991618 0.738740 O\n0.735583 0.510892 0.761106 O\n0.732702 0.857530 0.420395 O\n0.267299 0.142470 0.579606 O\n0.742503 0.187102 0.093735 O\n0.242330 0.008382 0.261261 O\n0.239289 0.358969 0.921727 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.10084878561096491,
"volume": 218.14838787318052,
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"formula_full": "Li4 Ti3 V3 O12",
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{
"id": "jvasp-86094",
"created_at": "2022-09-04T14:35:46.751611Z",
"updated_at": "2022-09-04T14:35:46.751638Z",
"structure_string": "Nb2 Br10\n1.0\n6.503446 -0.005419 -0.099649\n-3.161847 5.921255 -2.290216\n0.001970 -0.002218 9.660316\nNb Br\n2 10\ndirect\n0.107612 0.222796 0.723868 Nb\n0.892389 0.777204 0.276132 Nb\n0.875366 0.385279 0.648053 Br\n0.249079 0.188124 0.454467 Br\n0.124635 0.614721 0.351947 Br\n0.541562 0.412076 0.164761 Br\n0.458438 0.587924 0.835239 Br\n0.688396 0.995974 0.251706 Br\n0.750922 0.811876 0.545532 Br\n0.076869 0.813455 0.060857 Br\n0.923131 0.186546 0.939143 Br\n0.311604 0.004026 0.748294 Br\n",
"nsites": 12,
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{
"id": "jvasp-97701",
"created_at": "2022-09-04T14:35:46.934495Z",
"updated_at": "2022-09-04T14:35:46.934505Z",
"structure_string": "Na8 Co2 O8\n1.0\n5.600294 -0.016238 0.919696\n1.841936 5.073847 1.824524\n0.013167 0.015189 8.648298\nNa Co O\n8 2 8\ndirect\n0.963959 0.789636 0.350718 Na\n0.976277 0.603813 0.761076 Na\n0.991131 0.363387 0.175717 Na\n0.480937 0.892402 0.144240 Na\n0.973502 0.241731 0.566920 Na\n0.468585 0.078237 0.733831 Na\n0.453780 0.318699 0.319187 Na\n0.471442 0.440237 0.928019 Na\n0.441525 0.684282 0.501573 Co\n0.003379 0.997745 0.993366 Co\n0.204096 0.672637 0.109118 O\n0.865973 0.995815 0.819732 O\n0.198061 0.210205 0.943249 O\n0.578880 0.686216 0.675226 O\n0.246815 0.471853 0.551664 O\n0.240836 0.009394 0.385807 O\n0.699120 0.547047 0.362845 O\n0.745805 0.134966 0.132115 O\n",
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{
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"created_at": "2022-09-04T14:35:47.048617Z",
"updated_at": "2022-09-04T14:35:47.048633Z",
"structure_string": "V6 O8 F4\n1.0\n4.659723 -0.022021 -0.020159\n0.339542 5.510312 0.040902\n0.344219 0.714825 7.485212\nV O F\n6 8 4\ndirect\n0.500000 0.000001 0.500000 V\n0.466377 0.648900 0.821507 V\n0.533622 0.351101 0.178492 V\n-0.000000 0.500000 0.500000 V\n0.985303 0.817869 0.164239 V\n0.014696 0.182132 0.835760 V\n0.195070 0.463646 0.730986 O\n0.292465 0.964369 0.735668 O\n0.302168 0.634351 0.064491 O\n0.301341 0.300909 0.400247 O\n0.698658 0.699092 0.599753 O\n0.697831 0.365650 0.935508 O\n0.804929 0.536355 0.269014 O\n0.707534 0.035632 0.264331 O\n0.203281 0.134660 0.070168 F\n0.796718 0.865341 0.929832 F\n0.796552 0.198761 0.601802 F\n0.203447 0.801240 0.398197 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.404302116764555,
"density_atomic": 0.0936782710221191,
"volume": 192.1470134280113,
"volume_molar": 6.428535341539411,
"formula_full": "V6 O8 F4",
"formula_reduced": "V3(O2F)2",
"formula_anonymous": "A2B3C4",
"energy_above_hull": 2.652431907222222,
"spacegroup": 2
}
]
}