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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=nelements&page=4640",
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"results": [
{
"id": "jvasp-120529",
"created_at": "2022-09-04T14:38:45.025291Z",
"updated_at": "2022-09-04T14:38:45.025309Z",
"structure_string": "K1 Mg3 Al1 Si3 O11 F1\n1.0\n5.280604 -0.004683 -0.537238\n-2.711294 4.600493 -0.425587\n-0.015260 -0.027790 10.067217\nK Mg Al Si O F\n1 3 1 3 11 1\ndirect\n0.939084 0.942736 0.826880 K\n0.449441 0.450769 0.341916 Mg\n0.784421 0.116985 0.344639 Mg\n0.115076 0.773897 0.340657 Mg\n0.529006 0.202894 0.619399 Al\n0.204313 0.541301 0.622181 Si\n0.355617 0.688611 0.063578 Si\n0.688346 0.354345 0.063802 Si\n0.489814 0.491043 0.002694 O\n0.453046 0.467489 0.681268 O\n0.899533 0.324434 0.674678 O\n0.311627 0.877798 0.679721 O\n0.749133 0.410386 0.227082 O\n0.152725 0.489383 0.453882 O\n-0.000176 0.511397 0.002222 O\n0.512333 0.002067 0.004349 O\n0.087504 0.081129 0.243614 O\n0.474483 0.145652 0.439644 O\n0.413815 0.740481 0.226962 O\n0.810857 0.807203 0.440827 F\n",
"nsites": 20,
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"elements": [
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"Mg",
"Al",
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"O",
"F"
],
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"density_atomic": 0.08186714642483629,
"volume": 244.29824262120044,
"volume_molar": 7.355992022427502,
"formula_full": "K1 Mg3 Al1 Si3 O11 F1",
"formula_reduced": "KMg3AlSi3O11F",
"formula_anonymous": "ABCD3E3F11",
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"spacegroup": 1
},
{
"id": "jvasp-120716",
"created_at": "2022-09-04T14:38:48.480328Z",
"updated_at": "2022-09-04T14:38:48.480360Z",
"structure_string": "Na4 Mn2 P2 H2 O6 F8\n1.0\n5.688523 0.020959 -0.000322\n-2.200068 6.629143 0.000890\n0.000282 -0.000960 7.739066\nNa Mn P H O F\n4 2 2 2 6 8\ndirect\n0.500005 -0.000001 0.499999 Na\n0.499993 0.000001 -0.000001 Na\n0.480478 0.471780 0.749986 Na\n0.519519 0.528219 0.250007 Na\n0.000004 0.500002 0.000000 Mn\n-0.000004 0.499998 0.500000 Mn\n0.950176 0.881638 0.749998 P\n0.049824 0.118364 0.250007 P\n0.901991 0.185430 0.750002 H\n0.098006 0.814569 0.250003 H\n0.915493 0.766108 0.915823 O\n0.084513 0.233894 0.415833 O\n0.084530 0.233906 0.084187 O\n0.204352 0.965146 0.250009 O\n0.795647 0.034854 0.749998 O\n0.915464 0.766093 0.584178 O\n0.372599 0.662801 0.492864 F\n0.055605 0.391401 0.750002 F\n0.944392 0.608598 0.250000 F\n0.235000 0.031342 0.749990 F\n0.764998 0.968658 0.249996 F\n0.627392 0.337196 0.507130 F\n0.372606 0.662806 0.007161 F\n0.627403 0.337196 0.992833 F\n",
"nsites": 24,
"nelements": 6,
"elements": [
"Na",
"Mn",
"P",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-Na-O-P",
"density": 2.919792316849775,
"density_atomic": 0.08213628470756004,
"volume": 292.1972924079798,
"volume_molar": 7.331888435715556,
"formula_full": "Na4 Mn2 P2 H2 O6 F8",
"formula_reduced": "Na2MnPHO3F4",
"formula_anonymous": "ABCD2E3F4",
"energy_above_hull": 1.3315943642816093,
"spacegroup": 11
},
{
"id": "jvasp-112554",
"created_at": "2022-09-04T14:38:42.173594Z",
"updated_at": "2022-09-04T14:38:42.173604Z",
"structure_string": "Na2 Ca2 Be4 B4 O12 F2\n1.0\n4.645623 0.006918 0.006006\n-2.326351 4.021189 0.006006\n0.011625 0.020190 14.149572\nNa Ca Be B O F\n2 2 4 4 12 2\ndirect\n0.110851 0.119690 0.362721 Na\n0.119689 0.110851 0.862721 Na\n0.114577 0.096296 0.611792 Ca\n0.096296 0.114578 0.111793 Ca\n0.740945 0.421396 0.474075 Be\n0.421395 0.740946 0.974075 Be\n0.792115 0.428663 0.249035 Be\n0.428662 0.792116 0.749035 Be\n0.771765 0.408249 0.000555 B\n0.408248 0.771765 0.500555 B\n0.475678 0.780417 0.222804 B\n0.780416 0.475679 0.722804 B\n0.747942 0.755679 0.731701 O\n0.089778 0.525450 0.695494 O\n0.525450 0.089779 0.195494 O\n0.505359 0.167635 0.735857 O\n0.167634 0.505360 0.235857 O\n0.755678 0.747944 0.231701 O\n0.444103 0.495356 0.495572 O\n0.099977 0.742468 0.485732 O\n0.079870 0.671758 0.025186 O\n0.671757 0.079871 0.525186 O\n0.495354 0.444104 0.995572 O\n0.742466 0.099978 0.985732 O\n0.698875 0.311705 0.361076 F\n0.311704 0.698876 0.861076 F\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Na",
"Ca",
"Be",
"B",
"O",
"F"
],
"chemical_system": "B-Be-Ca-F-Na-O",
"density": 2.7330115023065726,
"density_atomic": 0.09827871243413863,
"volume": 264.5537304675605,
"volume_molar": 6.127614628687501,
"formula_full": "Na2 Ca2 Be4 B4 O12 F2",
"formula_reduced": "NaCaBe2B2O6F",
"formula_anonymous": "ABCD2E2F6",
"energy_above_hull": 2.210092159166667,
"spacegroup": 9
},
{
"id": "jvasp-96812",
"created_at": "2022-09-04T14:36:13.462854Z",
"updated_at": "2022-09-04T14:36:13.462881Z",
"structure_string": "Si2 H16 C4 N2 Cl2 O2\n1.0\n5.465383 0.041546 -1.201994\n-0.784684 6.181577 -1.226413\n-0.032327 0.025497 8.628556\nSi H C N Cl O\n2 16 4 2 2 2\ndirect\n0.941045 0.296699 0.677645 Si\n0.058955 0.703302 0.322357 Si\n0.183473 0.848419 0.480203 H\n0.777419 0.434051 0.986088 H\n0.538102 0.091743 0.254275 H\n0.715013 0.842650 0.657943 H\n0.284987 0.157352 0.342058 H\n0.792495 0.192534 0.068110 H\n0.222581 0.565950 0.013913 H\n0.152344 0.494332 0.275189 H\n0.207505 0.807468 0.931891 H\n0.265226 0.164310 0.131485 H\n0.506674 0.246989 0.947467 H\n0.816527 0.151582 0.519799 H\n0.734774 0.835691 0.868516 H\n0.847656 0.505670 0.724813 H\n0.461898 0.908259 0.745727 H\n0.493326 0.753012 0.052534 H\n0.291812 0.737810 0.035735 C\n0.708188 0.262192 0.964267 C\n0.335715 0.081396 0.230456 C\n0.664285 0.918605 0.769545 C\n0.239560 0.852982 0.185695 N\n0.760440 0.147019 0.814306 N\n0.288797 0.404912 0.636207 Cl\n0.711203 0.595090 0.363794 Cl\n0.036295 0.168885 0.832508 O\n0.963705 0.831116 0.167494 O\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Si",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Si",
"density": 1.4300749956213086,
"density_atomic": 0.09597233272522009,
"volume": 291.7507494599224,
"volume_molar": 6.274871714582667,
"formula_full": "Si2 H16 C4 N2 Cl2 O2",
"formula_reduced": "SiH8C2NClO",
"formula_anonymous": "ABCDE2F8",
"energy_above_hull": 3.814080672678572,
"spacegroup": 2
},
{
"id": "jvasp-43823",
"created_at": "2022-09-04T14:36:20.917823Z",
"updated_at": "2022-09-04T14:36:20.917846Z",
"structure_string": "Li1 V1 Fe1 P2 O8 F2\n1.0\n4.796747 -0.295323 1.646984\n-0.942251 4.941394 1.661357\n0.075451 -0.136365 7.350992\nLi V Fe P O F\n1 1 1 2 8 2\ndirect\n0.756391 0.388236 0.173680 Li\n0.002894 0.001450 0.994801 V\n0.000496 -0.006365 0.506123 Fe\n0.675029 0.365865 0.759459 P\n0.319279 0.637202 0.240754 P\n0.355182 0.214793 0.917218 O\n0.759988 0.237051 0.594753 O\n0.682744 0.666513 0.674430 O\n0.107018 0.665829 0.128569 O\n0.854209 0.316748 -0.102470 O\n0.327655 0.337392 0.326342 O\n0.252512 0.776649 0.399297 O\n0.636975 0.774817 0.077120 O\n0.871895 0.062065 0.257070 F\n0.127542 0.946336 0.741441 F\n",
"nsites": 15,
"nelements": 6,
"elements": [
"Li",
"V",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O-P-V",
"density": 3.282534323739424,
"density_atomic": 0.08678573872395026,
"volume": 172.83945750248537,
"volume_molar": 6.9390902797467,
"formula_full": "Li1 V1 Fe1 P2 O8 F2",
"formula_reduced": "LiVFeP2(O4F)2",
"formula_anonymous": "ABCD2E2F8",
"energy_above_hull": 2.6140246176666664,
"spacegroup": 1
},
{
"id": "jvasp-61109",
"created_at": "2022-09-04T14:36:22.327729Z",
"updated_at": "2022-09-04T14:36:22.327759Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335948 4.335948 4.469422\n4.335948 -4.335948 4.469422\n4.335948 4.335948 -4.469422\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.665778 0.622904 0.650903 Na\n0.972001 0.014875 0.349098 Na\n0.985125 0.334222 0.957127 Na\n0.377096 0.027999 0.042874 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.518282 0.758391 0.267962 Si\n0.490429 0.250319 0.732038 Si\n0.241610 0.509572 0.759891 Si\n0.749681 0.481718 0.240110 Si\n0.000000 0.000000 0.000000 Cl\n0.571441 0.288382 0.982199 O\n0.711618 0.693817 0.283058 O\n0.698865 0.392234 0.389157 O\n0.607765 0.996923 0.306631 O\n0.690292 0.301135 0.693370 O\n0.443359 0.716274 0.433451 O\n0.282825 0.009910 0.566550 O\n0.990090 0.556640 0.272915 O\n0.283726 0.717175 0.727085 O\n0.410759 0.428560 0.716942 O\n0.306183 0.589241 0.017801 O\n0.003077 0.309708 0.610843 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
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"Al",
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"Cl",
"O"
],
"chemical_system": "Al-Be-Cl-Na-O-Si",
"density": 2.3108655576962835,
"density_atomic": 0.06843028550143587,
"volume": 336.1084910206518,
"volume_molar": 8.800402798076354,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
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"spacegroup": 82
},
{
"id": "jvasp-61639",
"created_at": "2022-09-04T14:36:20.598817Z",
"updated_at": "2022-09-04T14:36:20.598851Z",
"structure_string": "Na4 Be1 Al1 Si4 Cl1 O12\n1.0\n-4.335711 4.335711 4.469813\n4.335711 -4.335711 4.469813\n4.335711 4.335711 -4.469813\nNa Be Al Si Cl O\n4 1 1 4 1 12\ndirect\n0.971951 0.014798 0.349043 Na\n0.665754 0.622908 0.650956 Na\n0.377092 0.028048 0.042847 Na\n0.985201 0.334245 0.957153 Na\n0.750000 0.250000 0.500000 Be\n0.250000 0.750000 0.500000 Al\n0.490430 0.250311 0.732030 Si\n0.518281 0.758399 0.267970 Si\n0.749688 0.481718 0.240119 Si\n0.241600 0.509570 0.759881 Si\n0.000000 0.000000 0.000000 Cl\n0.306175 0.589239 0.017803 O\n0.410761 0.428563 0.716936 O\n0.003079 0.309708 0.610815 O\n0.690292 0.301109 0.693371 O\n0.607736 0.996921 0.306629 O\n0.282815 0.009914 0.566530 O\n0.443384 0.716285 0.433470 O\n0.283715 0.717184 0.727098 O\n0.990085 0.556616 0.272901 O\n0.711627 0.693824 0.283064 O\n0.571436 0.288373 0.982197 O\n0.698891 0.392263 0.389184 O\n",
"nsites": 23,
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"elements": [
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"Cl",
"O"
],
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"density": 2.3109160324513223,
"density_atomic": 0.06843178018029611,
"volume": 336.10114977868864,
"volume_molar": 8.800210580717852,
"formula_full": "Na4 Be1 Al1 Si4 Cl1 O12",
"formula_reduced": "Na4BeAlSi4ClO12",
"formula_anonymous": "ABCD4E4F12",
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"spacegroup": 82
},
{
"id": "jvasp-98057",
"created_at": "2022-09-04T14:36:12.470525Z",
"updated_at": "2022-09-04T14:36:12.470545Z",
"structure_string": "Ba1 Y6 Si3 B6 O24 F2\n1.0\n10.683737 0.000000 0.000000\n-5.341869 9.252388 -0.000000\n-0.000000 -0.000000 4.700316\nBa Y Si B O F\n1 6 3 6 24 2\ndirect\n0.000000 0.000000 0.014924 Ba\n0.569585 0.784793 0.953354 Y\n0.215207 0.784792 0.953354 Y\n0.215209 0.430416 0.953354 Y\n0.784018 0.215985 -0.000005 Y\n0.784016 0.568033 -0.000005 Y\n0.431967 0.215982 -0.000005 Y\n0.492570 0.507431 0.402536 Si\n0.014862 0.507431 0.402536 Si\n0.492569 0.985139 0.402536 Si\n0.999751 0.749754 0.482298 B\n0.250246 0.000246 0.482298 B\n0.750003 0.000250 0.482298 B\n0.999754 0.250000 0.482298 B\n0.750000 0.749754 0.482298 B\n0.250247 0.249997 0.482298 B\n0.002082 0.263203 0.179576 O\n0.855352 0.144650 0.596990 O\n0.569690 0.430310 0.232865 O\n0.148689 0.574345 0.181847 O\n0.736797 0.738879 0.179576 O\n0.261121 0.997918 0.179576 O\n0.109577 0.219151 0.604238 O\n0.855350 0.710702 0.596990 O\n0.607717 0.634596 0.625987 O\n0.261121 0.263200 0.179576 O\n0.365404 0.973121 0.625987 O\n0.780849 0.890426 0.604238 O\n0.109574 0.890424 0.604238 O\n0.607720 0.973125 0.625987 O\n0.002079 0.738879 0.179576 O\n0.425655 0.574344 0.181847 O\n0.860621 0.430311 0.232865 O\n0.365405 0.392280 0.625987 O\n0.736800 0.997922 0.179576 O\n0.569690 0.139379 0.232865 O\n0.289298 0.144648 0.596990 O\n0.026875 0.634595 0.625987 O\n0.425656 0.851311 0.181847 O\n0.026879 0.392283 0.625987 O\n0.333333 0.666667 0.741971 F\n0.666667 0.333333 0.793380 F\n",
"nsites": 42,
"nelements": 6,
"elements": [
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"Y",
"Si",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-O-Si-Y",
"density": 4.4383352638923865,
"density_atomic": 0.09039516646874288,
"volume": 464.6266126908776,
"volume_molar": 6.662016339205875,
"formula_full": "Ba1 Y6 Si3 B6 O24 F2",
"formula_reduced": "BaY6Si3B6(O12F)2",
"formula_anonymous": "AB2C3D6E6F24",
"energy_above_hull": 3.355484155595238,
"spacegroup": 156
},
{
"id": "jvasp-42567",
"created_at": "2022-09-04T14:36:12.966899Z",
"updated_at": "2022-09-04T14:36:12.966925Z",
"structure_string": "Li2 Mg2 Mn1 Fe1 P4 O16\n1.0\n4.783543 -0.008854 0.002133\n-0.068369 5.900800 -0.000052\n-0.123612 -0.012911 10.010835\nLi Mg Mn Fe P O\n2 2 1 1 4 16\ndirect\n-0.000975 0.539382 -0.008305 Li\n0.489820 0.958365 0.492966 Li\n0.028803 0.748985 0.277966 Mg\n0.472820 0.749592 0.776293 Mg\n0.554867 0.250114 0.218681 Mn\n0.968372 0.247530 0.723763 Fe\n0.919337 0.747868 0.595258 P\n0.572951 0.751973 0.094436 P\n0.093550 0.251710 0.400844 P\n0.415154 0.249300 0.907039 P\n0.679675 0.751023 0.951432 O\n0.789494 0.545087 0.676405 O\n0.770006 0.241594 0.380558 O\n0.732684 0.262682 0.890468 O\n0.709261 0.953199 0.176503 O\n0.726641 0.545768 0.166381 O\n0.337378 0.247108 0.057653 O\n0.228608 0.452682 0.326373 O\n0.273845 0.049734 0.829750 O\n0.257509 0.738735 0.105671 O\n0.236117 0.761499 0.607679 O\n0.771410 0.956555 0.666929 O\n0.237807 0.039342 0.339647 O\n0.161909 0.252085 0.551895 O\n0.260764 0.457552 0.842657 O\n0.812188 0.750545 0.451052 O\n",
"nsites": 26,
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"elements": [
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],
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"density": 3.2506955485900035,
"density_atomic": 0.0920130426551029,
"volume": 282.56863646447493,
"volume_molar": 6.544877319808988,
"formula_full": "Li2 Mg2 Mn1 Fe1 P4 O16",
"formula_reduced": "Li2Mg2MnFe(PO4)4",
"formula_anonymous": "ABC2D2E4F16",
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},
{
"id": "jvasp-97878",
"created_at": "2022-09-04T14:36:20.035257Z",
"updated_at": "2022-09-04T14:36:20.035283Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n10.536033 0.000000 -3.725050\n-5.268017 9.124473 -3.725050\n0.000000 0.000000 11.175151\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.500000 -0.000000 0.039776 Li\n0.039775 0.500000 -0.000000 Li\n-0.000000 0.039776 0.500000 Li\n-0.000000 0.543322 0.500000 Li\n0.543322 0.500000 -0.000000 Li\n0.956677 0.956677 0.956677 Li\n0.460224 0.460224 0.460224 Li\n0.500000 -0.000000 0.543322 Li\n0.336125 0.086125 0.250000 Ca\n0.413875 0.750000 0.163875 Ca\n0.086125 0.250000 0.336125 Ca\n0.656227 0.250000 0.906227 Ca\n0.843772 0.750000 0.593772 Ca\n0.906227 0.656227 0.250000 Ca\n0.163875 0.413875 0.750000 Ca\n0.749999 0.593772 0.843772 Ca\n0.249999 0.906227 0.656227 Ca\n0.593772 0.843772 0.750000 Ca\n0.750000 0.163875 0.413875 Ca\n0.250000 0.336125 0.086125 Ca\n0.459641 0.235791 0.035286 Be\n0.264208 0.723850 0.799495 Be\n0.075644 0.776149 0.040358 Be\n0.799495 0.264209 0.723850 Be\n0.235791 0.035286 0.459641 Be\n0.464713 0.700505 0.424355 Be\n0.035286 0.459641 0.235791 Be\n0.040359 0.075645 0.776150 Be\n0.776149 0.040359 0.075645 Be\n0.723850 0.799495 0.264209 Be\n0.424355 0.464714 0.700505 Be\n0.700505 0.424355 0.464714 Be\n0.531460 0.734708 0.955946 Si\n0.544053 0.278761 0.575513 Si\n0.221238 0.765292 0.296752 Si\n0.924486 0.203248 0.968540 Si\n0.296752 0.221239 0.765292 Si\n0.955946 0.531460 0.734708 Si\n0.968539 0.924486 0.203247 Si\n0.575513 0.544053 0.278761 Si\n0.278761 0.575513 0.544053 Si\n0.203247 0.968540 0.924486 Si\n0.734707 0.955946 0.531460 Si\n0.765292 0.296752 0.221239 Si\n0.595299 0.206936 0.088854 O\n0.859953 0.409554 0.182365 O\n0.273298 0.449073 0.590429 O\n0.591122 0.707743 0.094291 O\n0.409554 0.182366 0.859953 O\n0.411145 0.618082 0.506445 O\n0.888363 0.881918 0.293064 O\n0.088854 0.595299 0.206936 O\n0.772811 0.090446 0.950399 O\n0.496832 0.405709 0.113452 O\n0.618082 0.506445 0.411146 O\n0.175775 0.226702 0.817131 O\n0.449073 0.590429 0.273298 O\n0.881918 0.293064 0.888363 O\n0.324225 0.141356 0.050926 O\n0.094291 0.591123 0.707743 O\n0.317634 0.727188 0.677588 O\n0.640046 0.822412 0.549601 O\n0.226701 0.817131 0.175775 O\n0.908877 0.003168 0.116620 O\n0.293063 0.888363 0.881918 O\n0.707743 0.094291 0.591123 O\n0.003168 0.116620 0.908877 O\n0.383379 0.386548 0.792257 O\n0.182365 0.859953 0.409554 O\n0.506445 0.411146 0.618082 O\n0.549600 0.640046 0.822412 O\n0.727188 0.677588 0.317634 O\n0.909570 0.358644 0.682869 O\n0.677588 0.317634 0.727188 O\n0.950399 0.772811 0.090445 O\n0.682868 0.909570 0.358644 O\n0.386547 0.792257 0.383379 O\n0.904700 0.993555 0.611636 O\n0.141356 0.050926 0.324225 O\n0.792257 0.383380 0.386548 O\n0.611636 0.904700 0.993554 O\n0.822412 0.549601 0.640046 O\n0.090445 0.950399 0.772811 O\n0.817131 0.175775 0.226702 O\n0.050926 0.324225 0.141356 O\n0.206936 0.088854 0.595299 O\n0.993554 0.611637 0.904700 O\n0.116620 0.908877 0.003168 O\n0.113452 0.496832 0.405709 O\n0.405709 0.113452 0.496832 O\n0.358644 0.682869 0.909570 O\n0.590429 0.273298 0.449073 O\n0.500000 -0.000000 0.209132 F\n-0.000000 0.709169 0.500000 F\n0.709169 0.500000 -0.000000 F\n0.500000 -0.000000 0.709169 F\n-0.000000 0.209132 0.500000 F\n0.209132 0.500000 -0.000000 F\n0.290868 0.290868 0.290868 F\n0.790830 0.790830 0.790830 F\n",
"nsites": 100,
"nelements": 6,
"elements": [
"Li",
"Ca",
"Be",
"Si",
"O",
"F"
],
"chemical_system": "Be-Ca-F-Li-O-Si",
"density": 2.9391971807863135,
"density_atomic": 0.09308113864463692,
"volume": 1074.3315075009746,
"volume_molar": 6.469775561073864,
"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
"formula_reduced": "Li2Ca3Be3Si3(O6F)2",
"formula_anonymous": "A2B2C3D3E3F12",
"energy_above_hull": 2.1008739169999995,
"spacegroup": 199
},
{
"id": "jvasp-29441",
"created_at": "2022-09-04T14:37:58.790441Z",
"updated_at": "2022-09-04T14:37:58.790458Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
"nsites": 27,
"nelements": 6,
"elements": [
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"C",
"S",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-Hg-N-S",
"density": 4.013338309655217,
"density_atomic": 0.041226081885737224,
"volume": 654.9252018378455,
"volume_molar": 14.60759908421821,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
"formula_reduced": "CdHg4C6S6(Br2N3)2",
"formula_anonymous": "AB4C4D6E6F6",
"energy_above_hull": 3.304246817407408,
"spacegroup": 42
},
{
"id": "jvasp-38877",
"created_at": "2022-09-04T14:37:54.669996Z",
"updated_at": "2022-09-04T14:37:54.670021Z",
"structure_string": "Na2 H12 C2 N4 Cl2 O4\n1.0\n-0.000001 5.068541 0.000021\n6.426169 0.000000 -0.039771\n-3.136918 -2.534306 -8.713843\nNa H C N Cl O\n2 12 2 4 2 4\ndirect\n0.686651 0.737192 0.000525 Na\n0.686131 0.262811 0.999480 Na\n0.122652 0.457368 0.912833 H\n0.014062 0.109570 0.667371 H\n0.573962 0.538515 0.637977 H\n0.906086 0.667362 0.530178 H\n0.539198 0.883237 0.513147 H\n0.204230 0.953460 0.911093 H\n0.375924 0.332640 0.469826 H\n0.935979 0.461488 0.362030 H\n0.346675 0.890427 0.332622 H\n0.293137 0.046533 0.088905 H\n0.209828 0.542641 0.087163 H\n0.026065 0.116759 0.486850 H\n0.639374 0.668535 0.325498 C\n0.313894 0.331459 0.674503 C\n0.105669 0.169810 0.603339 N\n0.438250 0.400099 0.586477 N\n0.502306 0.830181 0.396657 N\n0.851755 0.599897 0.413527 N\n0.025712 0.107791 0.235887 Cl\n0.789815 0.892220 0.764113 Cl\n0.572750 0.584318 0.180233 O\n0.370002 -0.000004 -0.000000 O\n0.040024 0.500008 -0.000000 O\n0.392531 0.415678 0.819767 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-Na-O",
"density": 1.5938346235705607,
"density_atomic": 0.09140343499704986,
"volume": 284.4532046398385,
"volume_molar": 6.588527838362278,
"formula_full": "Na2 H12 C2 N4 Cl2 O4",
"formula_reduced": "NaH6CN2ClO2",
"formula_anonymous": "ABCD2E2F6",
"energy_above_hull": 3.336735889807692,
"spacegroup": 5
}
]
}