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{
"count": 55712,
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"results": [
{
"id": "jvasp-91499",
"created_at": "2022-09-04T14:35:47.725032Z",
"updated_at": "2022-09-04T14:35:47.725056Z",
"structure_string": "Th4 Se8 O28\n1.0\n7.054938 0.014153 0.000000\n-2.038080 8.851224 0.000000\n0.000000 0.000000 9.652907\nTh Se O\n4 8 28\ndirect\n0.789971 0.132984 0.460006 Th\n0.789970 0.632983 0.039994 Th\n0.210030 0.867016 0.539994 Th\n0.210030 0.367016 0.960006 Th\n0.671966 0.248045 0.096142 Se\n0.877586 0.983260 0.819408 Se\n0.122414 0.516739 0.319408 Se\n0.671966 0.748044 0.403858 Se\n0.122414 0.016739 0.180592 Se\n0.328034 0.751955 0.903858 Se\n0.328034 0.251955 0.596142 Se\n0.877586 0.483260 0.680592 Se\n0.271941 0.646348 0.414872 O\n0.257492 0.474654 0.191258 O\n0.548528 0.889994 0.442589 O\n0.271941 0.146348 0.085128 O\n0.103644 0.124585 0.562084 O\n0.952612 0.136793 0.915250 O\n0.451472 0.110005 0.557411 O\n0.896356 0.875414 0.437917 O\n0.952612 0.636793 0.584751 O\n0.060478 0.406437 0.732448 O\n0.896356 0.375414 0.062083 O\n0.728059 0.353651 0.585129 O\n0.060478 0.906437 0.767552 O\n0.742508 0.025346 0.691259 O\n0.658716 0.245775 0.273082 O\n0.341284 0.754225 0.726919 O\n0.257492 0.974653 0.308742 O\n0.728059 0.853651 0.914872 O\n0.939522 0.093562 0.232448 O\n0.341284 0.254225 0.773082 O\n0.548528 0.389994 0.057411 O\n0.047388 0.363206 0.415250 O\n0.451472 0.610005 0.942589 O\n0.103644 0.624585 0.937917 O\n0.742508 0.525346 0.808742 O\n0.047388 0.863206 0.084750 O\n0.939522 0.593562 0.267552 O\n0.658716 0.745774 0.226918 O\n",
"nsites": 40,
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"elements": [
"Th",
"Se",
"O"
],
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"density": 5.528631781067924,
"density_atomic": 0.06632920166667572,
"volume": 603.0526373739893,
"volume_molar": 9.079169669888502,
"formula_full": "Th4 Se8 O28",
"formula_reduced": "ThSe2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 2.582640683333333,
"spacegroup": 14
},
{
"id": "jvasp-97866",
"created_at": "2022-09-04T14:36:00.540546Z",
"updated_at": "2022-09-04T14:36:00.540575Z",
"structure_string": "Cd8 S8 O24\n1.0\n5.620448 0.014840 0.000000\n-1.473066 8.373730 0.000000\n0.000000 0.000000 12.609381\nCd S O\n8 8 24\ndirect\n0.676915 0.881951 0.420127 Cd\n0.132970 0.644203 0.256161 Cd\n0.323084 0.618048 0.920126 Cd\n0.867030 0.355797 0.743839 Cd\n0.867029 0.855797 0.756161 Cd\n0.323084 0.118048 0.579873 Cd\n0.676916 0.381951 0.079873 Cd\n0.132970 0.144203 0.243839 Cd\n0.905589 0.258389 0.475256 S\n0.905589 0.758389 0.024744 S\n0.094410 0.241611 0.975256 S\n0.094410 0.741611 0.524744 S\n0.462904 0.031766 0.828649 S\n0.537096 0.968234 0.171351 S\n0.537096 0.468234 0.328649 S\n0.462904 0.531766 0.671351 S\n0.995416 0.738746 0.409766 O\n0.754558 0.984445 0.250732 O\n0.336753 0.861292 0.525781 O\n0.004584 0.261254 0.590234 O\n0.915009 0.340162 0.921877 O\n0.084990 0.659838 0.078123 O\n0.684589 0.588595 0.745822 O\n0.754559 0.484445 0.249268 O\n0.509927 0.861169 0.852597 O\n0.490072 0.138831 0.147403 O\n0.245441 0.515555 0.750732 O\n0.684589 0.088595 0.754178 O\n0.004583 0.761254 0.909766 O\n0.490072 0.638831 0.352597 O\n0.245441 0.015555 0.749267 O\n0.336754 0.361292 0.974219 O\n0.509928 0.361169 0.647403 O\n0.315411 0.411405 0.254178 O\n0.663246 0.138708 0.474219 O\n0.915009 0.840162 0.578123 O\n0.315410 0.911405 0.245822 O\n0.995416 0.238746 0.090234 O\n0.663246 0.638708 0.025781 O\n0.084991 0.159838 0.421877 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cd",
"S",
"O"
],
"chemical_system": "Cd-O-S",
"density": 4.306518118626487,
"density_atomic": 0.06737125886176298,
"volume": 593.7249900892423,
"volume_molar": 8.938738657617556,
"formula_full": "Cd8 S8 O24",
"formula_reduced": "CdSO3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.27986805,
"spacegroup": 14
},
{
"id": "jvasp-91300",
"created_at": "2022-09-04T14:36:01.032413Z",
"updated_at": "2022-09-04T14:36:01.032433Z",
"structure_string": "Fe28 C12\n1.0\n4.518973 0.000000 0.000000\n0.000000 6.840328 0.000000\n0.000000 0.000000 11.698786\nFe C\n28 12\ndirect\n0.204490 0.750000 0.698708 Fe\n0.725188 0.750000 0.588479 Fe\n0.225189 0.750000 0.911522 Fe\n0.080716 0.250000 0.627422 Fe\n0.580716 0.250000 0.872578 Fe\n0.919283 0.750000 0.372578 Fe\n0.419284 0.750000 0.127422 Fe\n0.438282 0.936102 0.308028 Fe\n0.774810 0.250000 0.088479 Fe\n0.938281 0.563898 0.191972 Fe\n0.061718 0.063898 0.808028 Fe\n0.750826 0.066192 0.484685 Fe\n0.250827 0.433808 0.015316 Fe\n0.249173 0.566192 0.515316 Fe\n0.749173 0.933808 0.984685 Fe\n0.249173 0.933808 0.515316 Fe\n0.749173 0.566192 0.984685 Fe\n0.561718 0.436102 0.691972 Fe\n0.274811 0.250000 0.411522 Fe\n0.250827 0.066192 0.015316 Fe\n0.704490 0.750000 0.801292 Fe\n0.795509 0.250000 0.301292 Fe\n0.295509 0.250000 0.198708 Fe\n0.561718 0.063898 0.691972 Fe\n0.061718 0.436102 0.808028 Fe\n0.438282 0.563898 0.308028 Fe\n0.938281 0.936102 0.191972 Fe\n0.750826 0.433808 0.484685 Fe\n0.531804 0.750000 0.438299 C\n0.968195 0.250000 0.938299 C\n0.468195 0.250000 0.561702 C\n0.542311 0.026393 0.146349 C\n0.042311 0.473607 0.353652 C\n0.957688 0.526393 0.646349 C\n0.957688 0.973608 0.646349 C\n0.457688 0.973608 0.853652 C\n0.542311 0.473607 0.146349 C\n0.042311 0.026393 0.353652 C\n0.457688 0.526393 0.853652 C\n0.031805 0.750000 0.061702 C\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Fe",
"C"
],
"chemical_system": "C-Fe",
"density": 7.841979208595944,
"density_atomic": 0.11061207031849685,
"volume": 361.6241869881274,
"volume_molar": 5.44437939065766,
"formula_full": "Fe28 C12",
"formula_reduced": "Fe7C3",
"formula_anonymous": "A3B7",
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"spacegroup": 62
},
{
"id": "jvasp-98821",
"created_at": "2022-09-04T14:36:01.349966Z",
"updated_at": "2022-09-04T14:36:01.349977Z",
"structure_string": "Si8 Br32\n1.0\n10.945056 -0.000000 0.000000\n-0.000000 10.945056 0.000000\n-0.000000 -0.000000 10.945056\nSi Br\n8 32\ndirect\n0.370029 0.629972 0.129972 Si\n0.129972 0.129972 0.129972 Si\n0.870029 0.870029 0.870029 Si\n0.129972 0.370029 0.629972 Si\n0.629972 0.129972 0.370029 Si\n0.870029 0.629972 0.370029 Si\n0.370029 0.870029 0.629972 Si\n0.629972 0.370029 0.870029 Si\n0.246860 0.253140 0.746860 Br\n0.008242 0.252563 0.517763 Br\n0.752563 0.517763 0.491758 Br\n0.982238 0.991759 0.752563 Br\n0.008242 0.247438 0.017763 Br\n0.747438 0.017763 0.491758 Br\n0.491758 0.752563 0.517763 Br\n0.482237 0.991759 0.747438 Br\n0.753140 0.746860 0.253140 Br\n0.246860 0.246860 0.246860 Br\n0.253140 0.746860 0.246860 Br\n0.753140 0.753140 0.753140 Br\n0.991759 0.752563 0.982238 Br\n0.247438 0.017763 0.008242 Br\n0.247438 0.482237 0.508242 Br\n0.982238 0.508242 0.252563 Br\n0.252563 0.982238 0.508242 Br\n0.991759 0.747438 0.482237 Br\n0.252563 0.517763 0.008242 Br\n0.517763 0.491758 0.752563 Br\n0.482237 0.508242 0.247438 Br\n0.017763 0.491758 0.747438 Br\n0.508242 0.252563 0.982238 Br\n0.746860 0.253140 0.753140 Br\n0.746860 0.246860 0.253140 Br\n0.017763 0.008242 0.247438 Br\n0.752563 0.982238 0.991759 Br\n0.508242 0.247438 0.482237 Br\n0.747438 0.482237 0.991759 Br\n0.253140 0.753140 0.746860 Br\n0.517763 0.008242 0.252563 Br\n0.491758 0.747438 0.017763 Br\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Si",
"Br"
],
"chemical_system": "Br-Si",
"density": 3.522829989748764,
"density_atomic": 0.030507458379023182,
"volume": 1311.1547839561704,
"volume_molar": 19.739896667828614,
"formula_full": "Si8 Br32",
"formula_reduced": "SiBr4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.4367210039999999,
"spacegroup": 205
},
{
"id": "jvasp-97372",
"created_at": "2022-09-04T14:36:01.706333Z",
"updated_at": "2022-09-04T14:36:01.706362Z",
"structure_string": "Na16 Be8 O16\n1.0\n5.300912 0.000000 0.000000\n0.000000 7.772911 -1.224938\n0.000000 0.059079 11.439631\nNa Be O\n16 8 16\ndirect\n0.443226 0.661159 0.485103 Na\n0.558596 0.838861 0.014877 Na\n0.058597 0.161139 0.985123 Na\n0.948624 0.697660 0.624443 Na\n0.448624 0.302340 0.375557 Na\n0.382257 0.497023 0.918164 Na\n0.882256 0.502977 0.081835 Na\n0.119605 0.996998 0.418196 Na\n0.619605 0.003002 0.581804 Na\n0.168291 0.070497 0.715463 Na\n0.668291 0.929503 0.284537 Na\n0.333573 0.570445 0.215457 Na\n0.833572 0.429555 0.784543 Na\n0.053273 0.802323 0.875528 Na\n0.553273 0.197678 0.124471 Na\n0.943225 0.338841 0.514897 Na\n0.618424 0.134574 0.872710 Be\n0.118424 0.865426 0.127289 Be\n0.883386 0.634499 0.372718 Be\n0.383386 0.365501 0.627282 Be\n0.543384 0.879339 0.788610 Be\n0.043385 0.120661 0.211390 Be\n0.458538 0.620738 0.711368 Be\n0.958538 0.379262 0.288632 Be\n0.193427 0.693470 0.055507 O\n0.227175 0.479576 0.728178 O\n0.727174 0.520424 0.271822 O\n0.693427 0.306530 0.944493 O\n0.274650 0.979464 0.228198 O\n0.884873 0.981444 0.108583 O\n0.384873 0.018556 0.891416 O\n0.616978 0.481490 0.608575 O\n0.635337 0.696051 0.826898 O\n0.135337 0.303949 0.173101 O\n0.366565 0.804021 0.673075 O\n0.866565 0.195979 0.326925 O\n0.116978 0.518510 0.391425 O\n0.308414 0.193525 0.555520 O\n0.774650 0.020536 0.771801 O\n0.808414 0.806475 0.444480 O\n",
"nsites": 40,
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"elements": [
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"O"
],
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"density": 2.4496915036766733,
"density_atomic": 0.08479307264657604,
"volume": 471.7366496048921,
"volume_molar": 7.102161263928646,
"formula_full": "Na16 Be8 O16",
"formula_reduced": "Na2BeO2",
"formula_anonymous": "AB2C2",
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"spacegroup": 14
},
{
"id": "jvasp-96784",
"created_at": "2022-09-04T14:36:01.395253Z",
"updated_at": "2022-09-04T14:36:01.395273Z",
"structure_string": "Sr8 Rh4 F28\n1.0\n5.526801 0.011828 0.000000\n-0.129647 8.670283 0.000000\n0.000000 0.000000 11.735853\nSr Rh F\n8 4 28\ndirect\n0.773984 0.845581 0.559642 Sr\n0.226015 0.654418 0.059642 Sr\n0.226015 0.154419 0.440357 Sr\n0.773984 0.345581 0.940357 Sr\n0.234983 0.554792 0.707742 Sr\n0.765016 0.945208 0.207742 Sr\n0.765017 0.445208 0.292258 Sr\n0.234983 0.054792 0.792258 Sr\n0.687963 0.320835 0.632556 Rh\n0.312037 0.179165 0.132557 Rh\n0.687963 0.820835 0.867443 Rh\n0.312036 0.679165 0.367443 Rh\n0.761982 0.043100 0.835359 F\n0.418872 0.396977 0.101345 F\n0.238017 0.956900 0.164641 F\n0.761982 0.543099 0.664641 F\n0.238018 0.456900 0.335359 F\n0.010723 0.212617 0.226739 F\n0.514411 0.687010 0.223694 F\n0.514411 0.187010 0.276306 F\n0.485588 0.312990 0.776306 F\n0.989277 0.287383 0.726739 F\n0.581127 0.103023 0.601345 F\n0.485588 0.812990 0.723693 F\n0.581127 0.603023 0.898655 F\n0.866754 0.824498 0.015697 F\n0.617179 0.126045 0.053966 F\n0.382820 0.373955 0.553966 F\n0.382820 0.873955 0.946034 F\n0.617179 0.626045 0.446034 F\n0.010722 0.712617 0.273261 F\n0.133245 0.675501 0.515697 F\n0.133245 0.175501 0.984303 F\n0.866755 0.324499 0.484303 F\n0.894101 0.489114 0.105448 F\n0.105898 0.010886 0.605448 F\n0.105898 0.510885 0.894551 F\n0.894101 0.989114 0.394552 F\n0.418872 0.896977 0.398655 F\n0.989277 0.787383 0.773261 F\n",
"nsites": 40,
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"elements": [
"Sr",
"Rh",
"F"
],
"chemical_system": "F-Rh-Sr",
"density": 4.85575944417291,
"density_atomic": 0.07112533614054221,
"volume": 562.3875002989204,
"volume_molar": 8.466941721161602,
"formula_full": "Sr8 Rh4 F28",
"formula_reduced": "Sr2RhF7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-63804",
"created_at": "2022-09-04T14:35:48.954931Z",
"updated_at": "2022-09-04T14:35:48.954957Z",
"structure_string": "Pr2 Al6 B8 O24\n1.0\n4.720697 3.660493 -0.007885\n-4.720697 3.660493 -0.007885\n0.000000 2.608644 10.905806\nPr Al B O\n2 6 8 24\ndirect\n0.962379 0.037619 0.750001 Pr\n0.037619 0.962379 0.250001 Pr\n0.693752 0.195096 0.028547 Al\n0.804902 0.306247 0.471454 Al\n0.589590 0.410409 0.250001 Al\n0.195096 0.693751 0.528547 Al\n0.306247 0.804902 0.971454 Al\n0.410408 0.589589 0.750001 Al\n0.122562 0.491714 0.222107 B\n0.508285 0.877437 0.277894 B\n0.877436 0.508284 0.777894 B\n0.491714 0.122562 0.722108 B\n0.776904 0.718988 0.006039 B\n0.281010 0.223095 0.493962 B\n0.223094 0.281010 0.993962 B\n0.718988 0.776903 0.506040 B\n0.492970 0.696628 0.574466 O\n0.897895 0.422801 0.294531 O\n0.577197 0.102104 0.205470 O\n0.102103 0.577197 0.705471 O\n0.002841 0.804531 0.939722 O\n0.997157 0.195468 0.060279 O\n0.804531 0.002841 0.439722 O\n0.303370 0.507027 0.925536 O\n0.195467 0.997157 0.560280 O\n0.422801 0.897894 0.794531 O\n0.507028 0.303371 0.425536 O\n0.182576 0.693729 0.136797 O\n0.693729 0.182576 0.636798 O\n0.817422 0.306269 0.863204 O\n0.306270 0.817422 0.363204 O\n0.631965 0.869687 0.996104 O\n0.130311 0.368033 0.503897 O\n0.869687 0.631965 0.496104 O\n0.271291 0.355525 0.242824 O\n0.644474 0.728708 0.257177 O\n0.728707 0.644473 0.757177 O\n0.355525 0.271291 0.742824 O\n0.696628 0.492971 0.074466 O\n0.368034 0.130311 0.003897 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Pr",
"Al",
"B",
"O"
],
"chemical_system": "Al-B-O-Pr",
"density": 4.025526984696188,
"density_atomic": 0.10607250077604648,
"volume": 377.1005652487915,
"volume_molar": 5.677381711509467,
"formula_full": "Pr2 Al6 B8 O24",
"formula_reduced": "PrAl3(BO3)4",
"formula_anonymous": "AB3C4D12",
"energy_above_hull": 3.235332029166667,
"spacegroup": 15
},
{
"id": "jvasp-95247",
"created_at": "2022-09-04T14:35:56.268489Z",
"updated_at": "2022-09-04T14:35:56.268520Z",
"structure_string": "Li12 H24 Ir4\n1.0\n8.492110 -0.000000 0.000000\n-0.000000 4.752113 0.000000\n0.000000 0.000000 8.472122\nLi H Ir\n12 24 4\ndirect\n0.540714 0.250000 0.869265 Li\n0.770557 0.750000 0.758831 Li\n0.270557 0.750000 0.741168 Li\n0.229443 0.250000 0.241168 Li\n0.602915 0.750000 0.478542 Li\n0.102915 0.750000 0.021458 Li\n0.729443 0.250000 0.258832 Li\n0.897085 0.250000 0.978542 Li\n0.959286 0.750000 0.369265 Li\n0.459286 0.750000 0.130735 Li\n0.040714 0.250000 0.630735 Li\n0.397085 0.250000 0.521458 Li\n0.387476 0.750000 0.559471 H\n0.104712 0.495644 0.820787 H\n0.612524 0.250000 0.440529 H\n0.112524 0.250000 0.059471 H\n0.887476 0.750000 0.940529 H\n0.225673 0.250000 0.896886 H\n0.334239 0.250000 0.733681 H\n0.165761 0.750000 0.233681 H\n0.665761 0.750000 0.266318 H\n0.725673 0.250000 0.603113 H\n0.604712 0.004356 0.679212 H\n0.834239 0.250000 0.766318 H\n0.895288 0.995643 0.179212 H\n0.345901 0.498625 0.971226 H\n0.895288 0.504356 0.179212 H\n0.395288 0.995643 0.320788 H\n0.104712 0.004356 0.820787 H\n0.604712 0.495644 0.679212 H\n0.274327 0.750000 0.396886 H\n0.845901 0.001375 0.528774 H\n0.654099 -0.001375 0.028774 H\n0.154099 0.501375 0.471226 H\n0.654099 0.501375 0.028774 H\n0.154099 -0.001375 0.471226 H\n0.345901 0.001375 0.971226 Ir\n0.845901 0.498625 0.528774 Ir\n0.395288 0.504356 0.320788 Ir\n0.774327 0.750000 0.103113 Ir\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Li",
"H",
"Ir"
],
"chemical_system": "H-Ir-Li",
"density": 4.256301604144274,
"density_atomic": 0.11699449309887358,
"volume": 341.896434101351,
"volume_molar": 5.147371128751,
"formula_full": "Li12 H24 Ir4",
"formula_reduced": "Li3H6Ir",
"formula_anonymous": "AB3C6",
"energy_above_hull": 2.60426311,
"spacegroup": 1
},
{
"id": "jvasp-98496",
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