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{
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"results": [
{
"id": "jvasp-14121",
"created_at": "2022-09-04T14:38:02.012513Z",
"updated_at": "2022-09-04T14:38:02.012534Z",
"structure_string": "Ti2 P2 Cl18\n1.0\n6.822463 -0.065378 0.056659\n-0.889405 8.803935 0.084756\n-1.051659 -1.865178 9.098709\nTi P Cl\n2 2 18\ndirect\n0.381486 0.365314 0.318976 Ti\n0.618513 0.634685 0.681025 Ti\n0.048943 0.189094 0.776978 P\n0.951056 0.810905 0.223023 P\n0.736733 0.942717 0.233229 Cl\n0.263266 0.057282 0.766772 Cl\n0.063830 0.801225 0.421475 Cl\n0.936169 0.198774 0.578525 Cl\n0.714858 0.485282 0.449570 Cl\n0.158546 0.902355 0.121020 Cl\n0.285141 0.514717 0.550431 Cl\n0.515498 0.240456 0.122873 Cl\n0.053212 0.287817 0.242888 Cl\n0.841453 0.097644 0.878980 Cl\n0.585398 0.839044 0.560752 Cl\n0.414601 0.160955 0.439249 Cl\n0.625109 0.413758 0.783006 Cl\n0.374889 0.586241 0.216994 Cl\n0.844553 0.604268 0.113315 Cl\n0.946787 0.712182 0.757113 Cl\n0.484501 0.759543 0.877128 Cl\n0.155446 0.395731 0.886685 Cl\n",
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"formula_full": "Ti2 P2 Cl18",
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{
"id": "jvasp-59038",
"created_at": "2022-09-04T14:38:30.450535Z",
"updated_at": "2022-09-04T14:38:30.450559Z",
"structure_string": "Nb2 Te2 Cl18\n1.0\n6.313943 0.026095 -0.076156\n-0.146171 9.249209 0.020547\n-3.062022 -3.212645 10.285143\nNb Te Cl\n2 2 18\ndirect\n0.118796 0.255737 0.702407 Nb\n0.881203 0.744262 0.297593 Nb\n0.301380 0.322549 0.168134 Te\n0.698619 0.677450 0.831866 Te\n0.378717 0.143152 0.607309 Cl\n0.621283 0.856847 0.392691 Cl\n0.399747 0.302685 0.917481 Cl\n0.600253 0.697314 0.082518 Cl\n0.877962 0.392895 0.829556 Cl\n0.122037 0.607104 0.170443 Cl\n0.972759 0.035871 0.721214 Cl\n0.027241 0.964128 0.278786 Cl\n0.746564 0.490594 0.294587 Cl\n0.057481 0.804953 0.937795 Cl\n0.849862 0.245374 0.509575 Cl\n0.150137 0.754625 0.490425 Cl\n0.719046 0.639517 0.618748 Cl\n0.280954 0.360482 0.381252 Cl\n0.520285 0.902820 0.834617 Cl\n0.479714 0.097179 0.165382 Cl\n0.253436 0.509405 0.705412 Cl\n0.942518 0.195046 0.062204 Cl\n",
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"volume": 598.9036200105465,
"volume_molar": 16.394008642623017,
"formula_full": "Nb2 Te2 Cl18",
"formula_reduced": "NbTeCl9",
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{
"id": "jvasp-98307",
"created_at": "2022-09-04T14:36:16.729850Z",
"updated_at": "2022-09-04T14:36:16.729872Z",
"structure_string": "Te4 P4 Cl36\n1.0\n10.528089 -0.072478 -5.688156\n-6.881076 9.784162 -0.349264\n-0.136025 0.072478 11.965670\nTe P Cl\n4 4 36\ndirect\n0.095415 0.248545 0.346870 Te\n0.543782 0.827443 0.216339 Te\n0.901675 0.748545 0.653130 Te\n0.611104 0.327443 0.783661 Te\n0.507146 0.794510 0.732167 P\n0.062343 0.294510 0.787364 P\n0.062343 0.774979 0.267833 P\n0.507146 0.274979 0.212636 P\n0.093799 0.949767 0.644032 Cl\n0.514853 0.259699 0.378530 Cl\n0.687077 0.955057 0.897694 Cl\n0.271166 0.644535 0.126632 Cl\n0.911539 0.901618 0.815132 Cl\n0.057364 0.455057 0.767980 Cl\n0.911539 0.596407 0.509920 Cl\n0.687077 0.289383 0.232020 Cl\n0.301737 0.225207 0.576530 Cl\n0.513629 0.438829 0.182248 Cl\n0.058668 0.612390 0.301512 Cl\n0.881170 0.136323 0.621470 Cl\n0.256581 0.938829 0.425200 Cl\n0.529350 0.976176 0.357038 Cl\n0.895032 0.248892 0.146140 Cl\n0.086486 0.401618 0.490080 Cl\n0.305735 0.449767 0.355968 Cl\n0.529350 0.672312 0.053174 Cl\n0.858312 0.016641 0.341671 Cl\n0.619139 0.172313 0.642962 Cl\n0.489848 0.939358 0.050490 Cl\n0.102752 0.748892 0.853860 Cl\n0.310879 0.112390 0.053722 Cl\n0.619139 0.476176 0.946826 Cl\n0.513629 0.831380 0.574800 Cl\n0.881170 0.759699 0.244847 Cl\n0.517904 0.144535 0.873369 Cl\n0.674970 0.516641 0.658329 Cl\n0.514853 0.636323 0.755153 Cl\n0.310879 0.757156 0.698489 Cl\n0.256581 0.331381 0.817752 Cl\n0.648677 0.725207 0.423470 Cl\n0.888868 0.439358 0.949509 Cl\n0.086486 0.096407 0.184868 Cl\n0.058669 0.257157 0.946278 Cl\n0.057363 0.789383 0.102307 Cl\n",
"nsites": 44,
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"volume_molar": 16.726879796503674,
"formula_full": "Te4 P4 Cl36",
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{
"id": "jvasp-88587",
"created_at": "2022-09-04T14:36:21.887564Z",
"updated_at": "2022-09-04T14:36:21.887593Z",
"structure_string": "Bi2 Xe2 F18\n1.0\n5.365810 0.042370 1.784514\n0.008627 7.644677 1.479228\n0.137175 -0.047857 8.552638\nBi Xe F\n2 2 18\ndirect\n0.207804 0.343730 0.743351 Bi\n0.792197 0.656270 0.256648 Bi\n0.301844 0.169799 0.214096 Xe\n0.698158 0.830200 0.785903 Xe\n0.942067 0.882713 0.268645 F\n0.971056 0.209365 0.390668 F\n0.142047 0.549456 0.174910 F\n0.875385 0.779982 0.985100 F\n0.266979 0.449697 0.498068 F\n0.662341 0.457861 0.181316 F\n0.462621 0.123203 0.392365 F\n0.456399 0.784024 0.287439 F\n0.543602 0.215976 0.712561 F\n0.337660 0.542139 0.818683 F\n0.028945 0.790635 0.609331 F\n0.124616 0.220018 0.014900 F\n0.733023 0.550303 0.501931 F\n0.537381 0.876797 0.607635 F\n0.638312 0.123265 0.045180 F\n0.857954 0.450544 0.825089 F\n0.057935 0.117287 0.731355 F\n0.361690 0.876735 0.954819 F\n",
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"elements": [
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"density_atomic": 0.06297563367007354,
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{
"id": "jvasp-24901",
"created_at": "2022-09-04T14:37:43.575146Z",
"updated_at": "2022-09-04T14:37:43.575177Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n7.054386 -0.005294 -1.919556\n-3.361993 6.487411 -0.244130\n-0.073651 -0.021869 13.751012\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.565827 0.150494 0.716320 S\n0.434174 0.849507 0.283680 S\n0.172936 0.794870 0.967807 Cl\n0.891640 0.701235 0.592873 Cl\n0.148111 0.036970 0.185080 Cl\n0.827065 0.205130 0.032193 Cl\n0.384352 0.211870 0.596222 Cl\n0.772368 0.431132 0.802215 Cl\n0.366333 0.687910 0.612857 Cl\n0.693161 0.693161 -0.000000 Cl\n0.615649 0.788131 0.403778 Cl\n0.306840 0.306840 -0.000000 Cl\n0.108362 0.298765 0.407127 Cl\n0.075052 0.753475 0.387142 Cl\n0.628918 0.970152 0.197784 Cl\n0.924950 0.246526 0.612857 Cl\n0.633668 0.312090 0.387142 Cl\n0.227633 0.568868 0.197785 Cl\n0.371084 0.029848 0.802215 Cl\n0.851891 0.963031 0.814920 Cl\n",
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{
"id": "jvasp-58896",
"created_at": "2022-09-04T14:36:59.241992Z",
"updated_at": "2022-09-04T14:36:59.242015Z",
"structure_string": "Ag2 Xe2 F18\n1.0\n5.381303 -0.000001 -1.424230\n-0.376940 5.368086 -1.424230\n0.083678 0.089760 11.194630\nAg Xe F\n2 2 18\ndirect\n0.500000 0.000000 -0.000000 Ag\n-0.000000 0.500000 0.000000 Ag\n0.151142 0.151142 0.302285 Xe\n0.848858 0.848859 0.697715 Xe\n0.634038 0.096153 0.872624 F\n0.776471 0.634039 0.872624 F\n0.096153 0.238587 0.872624 F\n0.238587 0.776472 0.872624 F\n0.761413 0.223529 0.127376 F\n0.903847 0.761414 0.127376 F\n0.984386 0.514945 0.659098 F\n0.365962 0.903848 0.127376 F\n0.674711 0.144153 0.659098 F\n0.015614 0.485056 0.340902 F\n0.855847 0.015614 0.340902 F\n0.485056 0.325289 0.340902 F\n0.325288 0.855848 0.340902 F\n0.754103 0.754104 0.508207 F\n0.245897 0.245897 0.491793 F\n0.223529 0.365962 0.127376 F\n0.514944 0.674712 0.659098 F\n0.144153 0.984387 0.659098 F\n",
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{
"id": "jvasp-58930",
"created_at": "2022-09-04T14:37:07.834861Z",
"updated_at": "2022-09-04T14:37:07.834870Z",
"structure_string": "Ba2 Re2 H18\n1.0\n2.598553 -4.500827 -0.000000\n2.598553 4.500827 0.000000\n-0.000000 0.000000 9.721414\nBa Re H\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333332 0.666667 0.750000 Re\n0.666667 0.333332 0.250000 Re\n0.530739 0.469260 0.125468 H\n0.469260 0.938520 0.874531 H\n0.061478 0.530739 0.874531 H\n0.938520 0.469260 0.374531 H\n0.530739 0.061478 0.374531 H\n0.469260 0.530739 0.874531 H\n0.853114 0.146885 0.250000 H\n0.146886 0.293772 0.750000 H\n0.293772 0.146886 0.250000 H\n0.530739 0.061478 0.125468 H\n0.853113 0.706227 0.250000 H\n0.146885 0.853114 0.750000 H\n0.938520 0.469260 0.125468 H\n0.061478 0.530739 0.625468 H\n0.469260 0.530739 0.625468 H\n0.469260 0.938520 0.625468 H\n0.706227 0.853113 0.750000 H\n0.530739 0.469260 0.374531 H\n",
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{
"id": "jvasp-99359",
"created_at": "2022-09-04T14:36:09.470952Z",
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"structure_string": "P4 S4 N36\n1.0\n6.078145 0.000000 -0.814333\n0.000000 14.889876 0.000000\n-0.070760 0.000000 7.688457\nP S N\n4 4 36\ndirect\n0.082079 0.152038 0.890146 P\n0.917920 0.652038 0.609855 P\n0.917920 0.847962 0.109854 P\n0.082079 0.347962 0.390146 P\n0.281760 0.069023 0.019222 S\n0.718240 0.569023 0.480779 S\n0.718240 0.930978 0.980779 S\n0.281760 0.430978 0.519222 S\n0.333168 0.213289 0.462169 N\n0.470244 0.320158 0.055436 N\n0.529756 0.820158 0.444564 N\n0.529756 0.679842 0.944564 N\n0.470244 0.179842 0.555437 N\n0.840500 0.172910 0.968774 N\n0.159500 0.672910 0.531227 N\n0.187710 0.649952 0.382144 N\n0.840500 0.327090 0.468774 N\n0.812289 0.149952 0.117857 N\n0.666832 0.713289 0.037831 N\n0.187710 0.850048 0.882144 N\n0.812289 0.350048 0.617857 N\n0.768269 0.130462 0.251981 N\n0.231731 0.630462 0.248020 N\n0.159500 0.827090 0.031227 N\n0.666832 0.786711 0.537831 N\n0.814752 0.755269 0.646371 N\n0.185247 0.244731 0.353630 N\n0.983985 0.133648 0.676106 N\n0.016015 0.633648 0.823895 N\n0.016015 0.866352 0.323895 N\n0.983985 0.366352 0.176105 N\n0.874387 0.065629 0.632436 N\n0.125612 0.565629 0.867565 N\n0.125612 0.934371 0.367565 N\n0.874387 0.434371 0.132436 N\n0.773090 0.005203 0.577720 N\n0.226909 0.505203 0.922281 N\n0.226909 0.994797 0.422281 N\n0.773090 0.494797 0.077720 N\n0.185247 0.255269 0.853630 N\n0.231731 0.869539 0.748020 N\n0.814752 0.744731 0.146371 N\n0.333168 0.286711 0.962169 N\n0.768269 0.369538 0.751981 N\n",
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],
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{
"id": "jvasp-13425",
"created_at": "2022-09-04T14:36:41.226738Z",
"updated_at": "2022-09-04T14:36:41.226772Z",
"structure_string": "Sb2 S2 Cl18\n1.0\n8.290076 -0.121868 2.234658\n1.709531 8.112812 2.234658\n-0.116956 -0.093463 8.593405\nSb S Cl\n2 2 18\ndirect\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.706418 0.706418 0.706590 S\n0.293582 0.293582 0.293411 S\n0.968146 0.968146 0.293170 Cl\n0.653538 0.653539 0.953485 Cl\n0.346462 0.346461 0.046516 Cl\n0.046511 0.346277 0.346148 Cl\n0.653723 0.953488 0.653853 Cl\n0.953489 0.653723 0.653853 Cl\n0.346277 0.046511 0.346148 Cl\n0.685543 0.685543 0.358880 Cl\n0.314457 0.314457 0.641121 Cl\n0.358394 0.685233 0.685404 Cl\n0.641605 0.314767 0.314597 Cl\n0.685233 0.358395 0.685404 Cl\n0.968359 0.293347 0.968397 Cl\n0.706653 0.031641 0.031604 Cl\n0.031641 0.706653 0.031604 Cl\n0.293347 0.968359 0.968397 Cl\n0.031854 0.031854 0.706831 Cl\n0.314767 0.641605 0.314597 Cl\n",
"nsites": 22,
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{
"id": "jvasp-112607",
"created_at": "2022-09-04T14:38:42.122680Z",
"updated_at": "2022-09-04T14:38:42.122709Z",
"structure_string": "Au2 Xe2 F18\n1.0\n5.539671 0.079596 -9.540145\n-0.333116 5.530219 -9.540145\n-0.073874 -0.079596 11.031630\nAu Xe F\n2 2 18\ndirect\n0.500000 -0.000000 0.500000 Au\n0.000000 0.500000 0.500000 Au\n0.154572 0.154572 -0.000000 Xe\n0.845427 0.845428 -0.000001 Xe\n0.237413 0.780313 0.149579 F\n0.762587 0.219687 0.850420 F\n0.630734 0.087833 0.850420 F\n0.087834 0.237413 0.457100 F\n0.369266 0.912166 0.149578 F\n0.912165 0.762587 0.542898 F\n0.780312 0.630734 0.542898 F\n0.219687 0.369266 0.457101 F\n0.026929 0.486067 0.165538 F\n0.251300 0.251300 -0.000000 F\n0.679471 0.138609 0.165538 F\n0.138609 0.973070 0.459137 F\n0.320529 0.861391 0.834461 F\n0.861391 0.026930 0.540862 F\n0.513933 0.679471 0.540862 F\n0.486067 0.320529 0.459137 F\n0.973071 0.513933 0.834461 F\n0.748699 0.748701 -0.000001 F\n",
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{
"id": "jvasp-59083",
"created_at": "2022-09-04T14:38:35.412225Z",
"updated_at": "2022-09-04T14:38:35.412240Z",
"structure_string": "Mg2 B18 N2\n1.0\n5.094292 -0.003314 5.353481\n2.137917 4.623974 5.353481\n-0.005188 -0.003314 7.389963\nMg B N\n2 18 2\ndirect\n0.304276 0.304277 0.304276 Mg\n0.695723 0.695724 0.695723 Mg\n0.823994 0.142205 0.142204 B\n0.142204 0.142205 0.823994 B\n0.675440 0.352157 0.675440 B\n0.352156 0.675441 0.675440 B\n0.675440 0.675441 0.352156 B\n0.324560 0.647844 0.324559 B\n0.647843 0.324560 0.324559 B\n0.857794 0.176007 0.857795 B\n0.130097 0.660808 0.660807 B\n0.660808 0.660808 0.130097 B\n0.339193 0.869903 0.339192 B\n0.869902 0.339193 0.339192 B\n0.339192 0.339193 0.869902 B\n0.142205 0.823994 0.142204 B\n0.857795 0.857796 0.176005 B\n0.176006 0.857796 0.857795 B\n0.660807 0.130098 0.660807 B\n0.324559 0.324560 0.647843 B\n0.800409 0.800410 0.800409 N\n0.199590 0.199591 0.199590 N\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mg",
"B",
"N"
],
"chemical_system": "B-Mg-N",
"density": 2.583746174263741,
"density_atomic": 0.12621165933363157,
"volume": 174.31036178555073,
"volume_molar": 4.771461520905052,
"formula_full": "Mg2 B18 N2",
"formula_reduced": "MgB9N",
"formula_anonymous": "ABC9",
"energy_above_hull": 4.86720595909091,
"spacegroup": 166
},
{
"id": "jvasp-31972",
"created_at": "2022-09-04T14:38:11.986190Z",
"updated_at": "2022-09-04T14:38:11.986211Z",
"structure_string": "Te2 W2 Cl18\n1.0\n6.286796 -0.023820 1.789408\n-0.530034 9.048592 2.702767\n0.021768 0.095490 11.484408\nTe W Cl\n2 2 18\ndirect\n0.129508 0.663999 0.164493 Te\n0.870493 0.336001 0.835508 Te\n0.568893 0.261825 0.291246 W\n0.431108 0.738174 0.708754 W\n0.284899 0.954518 0.720979 Cl\n0.089889 0.606500 0.828244 Cl\n0.312073 0.877165 0.162952 Cl\n0.499413 0.694818 0.909445 Cl\n0.715103 0.045482 0.279021 Cl\n0.108914 0.199068 0.937080 Cl\n0.687928 0.122835 0.837049 Cl\n0.891087 0.800932 0.062920 Cl\n0.500589 0.305182 0.090555 Cl\n0.348560 0.752629 0.525245 Cl\n0.907799 0.634618 0.369142 Cl\n0.092203 0.365382 0.630858 Cl\n0.234582 0.150394 0.391644 Cl\n0.651442 0.247371 0.474755 Cl\n0.569214 0.499136 0.703771 Cl\n0.910112 0.393500 0.171756 Cl\n0.430788 0.500863 0.296229 Cl\n0.765420 0.849606 0.608357 Cl\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Te",
"W",
"Cl"
],
"chemical_system": "Cl-Te-W",
"density": 3.2161021050251652,
"density_atomic": 0.03378909932619683,
"volume": 651.0975562744079,
"volume_molar": 17.822732419893207,
"formula_full": "Te2 W2 Cl18",
"formula_reduced": "TeWCl9",
"formula_anonymous": "ABC9",
"energy_above_hull": 1.0042531249242426,
"spacegroup": 2
}
]
}