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{
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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_anonymous&page=4628",
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"results": [
{
"id": "jvasp-32846",
"created_at": "2022-09-04T14:38:01.428194Z",
"updated_at": "2022-09-04T14:38:01.428224Z",
"structure_string": "Mo2 Se2 Cl14 O2\n1.0\n7.087950 0.012739 -2.832361\n-2.741740 7.465648 -0.280916\n-0.109805 0.056185 9.498106\nMo Se Cl O\n2 2 14 2\ndirect\n0.167141 0.347671 0.382653 Mo\n0.832860 0.652329 0.617348 Mo\n0.503331 0.764210 0.212419 Se\n0.496669 0.235790 0.787581 Se\n0.170501 0.629936 0.299549 Cl\n0.599617 0.477684 0.366403 Cl\n0.897274 0.770240 0.864482 Cl\n0.711621 0.890001 0.528529 Cl\n0.315963 0.607232 0.976791 Cl\n0.205225 0.153715 0.807840 Cl\n0.433461 0.012490 0.173352 Cl\n0.288380 0.109998 0.471471 Cl\n0.566539 -0.012490 0.826649 Cl\n0.684037 0.392768 0.023209 Cl\n0.400383 0.522316 0.633597 Cl\n0.102727 0.229760 0.135519 Cl\n0.794776 0.846285 0.192160 Cl\n0.829500 0.370063 0.700451 Cl\n0.946272 0.280986 0.394955 O\n0.053729 0.719014 0.605045 O\n",
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{
"id": "jvasp-88375",
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"updated_at": "2022-09-04T14:36:08.585874Z",
"structure_string": "Ba4 Ca4 Ga4 F28\n1.0\n5.429077 0.000000 -0.219581\n0.000000 5.448870 0.000000\n0.008153 0.000000 19.219531\nBa Ca Ga F\n4 4 4 28\ndirect\n0.247674 0.237779 0.568299 Ba\n0.252325 0.237779 0.931701 Ba\n0.752326 0.762221 0.431701 Ba\n0.747675 0.762221 0.068299 Ba\n0.250000 0.676025 0.750000 Ca\n0.750000 0.323975 0.250000 Ca\n0.250000 0.793467 0.250000 Ca\n0.750000 0.206533 0.750000 Ca\n0.701274 0.773472 0.880749 Ga\n0.798726 0.773472 0.619251 Ga\n0.201274 0.226528 0.380749 Ga\n0.298726 0.226528 0.119251 Ga\n0.076822 0.496222 0.325180 F\n0.575104 0.629728 0.308923 F\n0.075103 0.370272 0.808923 F\n0.424896 0.370272 0.691077 F\n0.576822 0.503778 0.825180 F\n0.923178 0.503778 0.674820 F\n0.423178 0.496222 0.174820 F\n0.924897 0.629728 0.191077 F\n0.775536 0.060634 0.936204 F\n0.942517 0.870140 0.816015 F\n0.724464 0.060634 0.563796 F\n0.224464 0.939366 0.063796 F\n0.275536 0.939366 0.436204 F\n0.526664 0.024465 0.177749 F\n0.973337 0.024465 0.322252 F\n0.473336 0.975535 0.822251 F\n0.026663 0.975535 0.677748 F\n0.442517 0.129860 0.316015 F\n0.564660 0.282452 0.057493 F\n0.435340 0.717548 0.942507 F\n0.064659 0.717548 0.557493 F\n0.589154 0.591405 0.560259 F\n0.910846 0.591405 0.939741 F\n0.410846 0.408595 0.439741 F\n0.089154 0.408595 0.060259 F\n0.557483 0.870140 0.683985 F\n0.935341 0.282452 0.442507 F\n0.057483 0.129860 0.183985 F\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.440618810092762,
"density_atomic": 0.07035213905103875,
"volume": 568.5683554124912,
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"formula_full": "Ba4 Ca4 Ga4 F28",
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"spacegroup": 13
},
{
"id": "jvasp-23033",
"created_at": "2022-09-04T14:38:27.380562Z",
"updated_at": "2022-09-04T14:38:27.380575Z",
"structure_string": "Ba4 Ca4 Al4 F28\n1.0\n0.000000 5.378496 0.008176\n5.397450 0.000000 0.000000\n0.000000 -4.613393 -18.964103\nBa Ca Al F\n4 4 4 28\ndirect\n0.681470 0.761428 0.432515 Ba\n0.318531 0.761428 0.067484 Ba\n0.318531 0.238572 0.567484 Ba\n0.681470 0.238572 0.932515 Ba\n0.500000 0.321299 0.250000 Ca\n0.000000 0.794462 0.250000 Ca\n0.500001 0.678701 0.750000 Ca\n0.000000 0.205538 0.750000 Ca\n0.181513 0.774031 0.880525 Al\n0.818488 0.774031 0.619474 Al\n0.818488 0.225969 0.119474 Al\n0.181513 0.225969 0.380525 Al\n0.882465 0.138804 0.318754 F\n0.964304 0.407067 0.063681 F\n0.117536 0.861195 0.681245 F\n0.882465 0.861195 0.818754 F\n0.117536 0.138804 0.181245 F\n0.724617 0.361716 0.807698 F\n0.760772 0.486472 0.173693 F\n0.760772 0.513528 0.673693 F\n0.239229 0.513528 0.826306 F\n0.275384 0.361716 0.692301 F\n0.035697 0.407067 0.436319 F\n0.239229 0.486472 0.326306 F\n0.035697 0.592933 0.936319 F\n0.657399 0.969966 0.675771 F\n0.501744 0.718885 0.560350 F\n0.498257 0.718885 0.939649 F\n0.498257 0.281115 0.439649 F\n0.501744 0.281115 0.060350 F\n0.724617 0.638284 0.307698 F\n0.342602 0.969966 0.824229 F\n0.342602 0.030034 0.324229 F\n0.657399 0.030034 0.175771 F\n0.160624 0.951128 0.434260 F\n0.839377 0.951128 0.065740 F\n0.839377 0.048872 0.565740 F\n0.160624 0.048872 0.934260 F\n0.964304 0.592933 0.563681 F\n0.275384 0.638284 0.192301 F\n",
"nsites": 40,
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"elements": [
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"Al",
"F"
],
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"density": 4.071939343563541,
"density_atomic": 0.07268400344622632,
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"volume_molar": 8.285372949297365,
"formula_full": "Ba4 Ca4 Al4 F28",
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{
"id": "jvasp-22903",
"created_at": "2022-09-04T14:38:29.279037Z",
"updated_at": "2022-09-04T14:38:29.279062Z",
"structure_string": "K4 Hf4 Pd4 F28\n1.0\n6.267455 0.000000 0.000000\n-0.000000 8.917744 0.000000\n0.000000 0.000000 10.636579\nK Hf Pd F\n4 4 4 28\ndirect\n0.266078 0.000000 0.250000 K\n0.233922 0.500000 0.250000 K\n0.733923 0.000000 0.750000 K\n0.766078 0.500000 0.750000 K\n0.750001 0.750000 0.404927 Hf\n0.750001 0.250000 0.095073 Hf\n0.250000 0.250000 0.595073 Hf\n0.250000 0.750000 0.904927 Hf\n0.750001 0.750000 0.089087 Pd\n0.750001 0.250000 0.410913 Pd\n0.250000 0.750000 0.589087 Pd\n0.250000 0.250000 0.910913 Pd\n0.418849 0.677335 0.736898 F\n0.581152 0.677335 0.236898 F\n0.081151 0.177336 0.763102 F\n0.081151 0.822664 0.736898 F\n0.418849 0.322664 0.763102 F\n0.390620 0.053586 0.612680 F\n0.609381 0.946413 0.387320 F\n0.890621 0.553586 0.387320 F\n0.890621 0.446413 0.112680 F\n0.390620 0.946413 0.887320 F\n0.581152 0.322664 0.263102 F\n0.609381 0.053586 0.112680 F\n0.918849 0.177336 0.263102 F\n0.439651 0.664695 0.451502 F\n0.750001 0.750000 0.589983 F\n0.750001 0.250000 0.910018 F\n0.250000 0.250000 0.410018 F\n0.250000 0.750000 0.089982 F\n0.109380 0.446413 0.612680 F\n0.439651 0.335305 0.048498 F\n0.060349 0.164695 0.048498 F\n0.060349 0.835304 0.451502 F\n0.560350 0.335305 0.548498 F\n0.560350 0.664695 0.951502 F\n0.939651 0.835304 0.951502 F\n0.939651 0.164695 0.548498 F\n0.918849 0.822664 0.236898 F\n0.109380 0.553586 0.887320 F\n",
"nsites": 40,
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],
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"formula_full": "K4 Hf4 Pd4 F28",
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},
{
"id": "jvasp-57158",
"created_at": "2022-09-04T14:37:32.164441Z",
"updated_at": "2022-09-04T14:37:32.164473Z",
"structure_string": "Zr2 Tl2 Cd2 F14\n1.0\n6.561040 0.028554 -0.000000\n-2.966624 5.852111 -0.000000\n0.000000 -0.000000 8.578411\nZr Tl Cd F\n2 2 2 14\ndirect\n0.192455 0.807545 0.250000 Zr\n0.807545 0.192454 0.750000 Zr\n0.500000 0.500000 0.000000 Tl\n0.500000 0.500000 0.500000 Tl\n0.807647 0.192352 0.250000 Cd\n0.192353 0.807647 0.750000 Cd\n0.172241 0.474241 0.250000 F\n0.202807 0.797193 0.486461 F\n0.525759 0.827759 0.250000 F\n0.564193 0.845014 0.750000 F\n0.474241 0.172240 0.750000 F\n0.827759 0.525758 0.750000 F\n0.154986 0.435807 0.750000 F\n0.797193 0.202807 0.513539 F\n0.009223 0.990778 0.250000 F\n0.435807 0.154986 0.250000 F\n0.845014 0.564192 0.250000 F\n0.797193 0.202807 0.986461 F\n0.202807 0.797193 0.013539 F\n0.990777 0.009222 0.750000 F\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.442931914338443,
"density_atomic": 0.06058719153485542,
"volume": 330.1027740903641,
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"formula_full": "Zr2 Tl2 Cd2 F14",
"formula_reduced": "ZrTlCdF7",
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},
{
"id": "jvasp-112055",
"created_at": "2022-09-04T14:38:43.039837Z",
"updated_at": "2022-09-04T14:38:43.039857Z",
"structure_string": "H14 C22 S2 N2 O2\n1.0\n3.816128 -0.006858 0.305261\n0.562246 9.661233 3.580738\n0.009086 0.033981 11.075707\nH C S N O\n14 22 2 2 2\ndirect\n0.178533 0.227534 0.666049 H\n0.103380 0.832839 0.432324 H\n0.624469 0.082110 0.723569 H\n0.625694 0.582376 0.723478 H\n0.542484 0.186216 0.492372 H\n0.543803 0.686479 0.492279 H\n0.930090 0.644470 0.891256 H\n0.102098 0.332549 0.432397 H\n0.507321 0.370559 0.057361 H\n0.507096 0.870467 0.057354 H\n0.458518 0.274413 0.306746 H\n0.458068 0.774265 0.306733 H\n0.179644 0.727760 0.665980 H\n0.929822 0.144497 0.891260 H\n0.914094 0.899584 0.711494 C\n0.825103 0.519883 0.441816 C\n0.825132 0.019916 0.441822 C\n0.962118 0.358144 0.852213 C\n0.040177 0.828684 0.628344 C\n0.039611 0.328568 0.628377 C\n0.998068 0.388613 0.495745 C\n0.998700 0.888763 0.495711 C\n0.914167 0.399601 0.711487 C\n0.962021 0.858133 0.852220 C\n0.683446 0.085984 0.528402 C\n0.792441 0.593645 0.304189 C\n0.730308 0.028311 0.658759 C\n0.730985 0.528452 0.658708 C\n0.792533 0.093705 0.304196 C\n0.842637 0.189029 0.062627 C\n0.842656 0.688990 0.062624 C\n0.611186 0.220364 0.250321 C\n0.610975 0.720275 0.250311 C\n0.636455 0.273788 0.115201 C\n0.636317 0.773717 0.115192 C\n0.684112 0.586113 0.528352 C\n0.999054 0.539949 0.181802 S\n0.998980 0.039972 0.181805 S\n0.929389 0.221569 0.930042 N\n0.929487 0.721547 0.930042 N\n0.003414 0.450188 0.898188 O\n0.003092 0.950197 0.898195 O\n",
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"formula_full": "H14 C22 S2 N2 O2",
"formula_reduced": "H7C11SNO",
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{
"id": "jvasp-32740",
"created_at": "2022-09-04T14:36:48.152841Z",
"updated_at": "2022-09-04T14:36:48.152865Z",
"structure_string": "B4 H32 C4 N4\n1.0\n4.900170 0.000000 0.000000\n-0.000000 6.449533 0.000000\n0.000000 0.000000 10.741604\nB H C N\n4 32 4 4\ndirect\n0.816784 0.250000 0.470598 B\n0.683216 0.250000 0.970597 B\n0.183216 0.750000 0.529402 B\n0.316784 0.750000 0.029402 B\n0.120859 0.250000 0.762345 H\n0.316039 0.750000 0.915446 H\n0.226059 0.121982 0.461202 H\n0.794120 0.404723 0.927823 H\n0.294120 0.904723 0.572176 H\n0.205880 0.904723 0.072177 H\n0.816039 0.250000 0.584554 H\n0.205880 0.595277 0.072177 H\n0.705880 0.095277 0.427823 H\n0.794120 0.095277 0.927823 H\n0.437392 0.111718 0.748585 H\n0.937392 0.888282 0.751414 H\n0.726059 0.621982 0.038798 H\n0.726059 0.878017 0.038798 H\n0.273941 0.121982 0.961201 H\n0.273941 0.378017 0.961201 H\n0.773941 0.621982 0.538798 H\n0.062608 0.388282 0.248586 H\n0.294120 0.595277 0.572176 H\n0.379141 0.250000 0.262345 H\n0.226059 0.378017 0.461202 H\n0.562608 0.611717 0.251414 H\n0.937392 0.611717 0.751414 H\n0.183961 0.750000 0.415446 H\n0.620859 0.750000 0.737654 H\n0.562608 0.888282 0.251414 H\n0.879141 0.750000 0.237655 H\n0.773941 0.878017 0.538798 H\n0.437392 0.388282 0.748585 H\n0.705880 0.404723 0.427823 H\n0.683961 0.250000 0.084554 H\n0.062608 0.111718 0.248586 H\n0.838356 0.750000 0.712818 C\n0.661644 0.750000 0.212818 C\n0.338356 0.250000 0.787182 C\n0.161644 0.250000 0.287182 C\n0.627127 0.750000 0.075438 N\n0.127127 0.250000 0.424562 N\n0.872873 0.750000 0.575438 N\n0.372873 0.250000 0.924562 N\n",
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],
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"volume": 339.4755917235769,
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"formula_full": "B4 H32 C4 N4",
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{
"id": "jvasp-51349",
"created_at": "2022-09-04T14:36:51.850960Z",
"updated_at": "2022-09-04T14:36:51.850978Z",
"structure_string": "Li1 Ca1 U1 F8\n1.0\n-2.627023 2.627023 5.446409\n2.627023 -2.627023 5.446409\n2.627023 2.627023 -5.446409\nLi Ca U F\n1 1 1 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.250000 0.749999 0.499999 Ca\n0.500000 0.500000 0.000000 U\n0.202649 0.752332 0.103560 F\n0.648771 0.099088 0.896439 F\n0.900911 0.797352 0.549683 F\n0.247667 0.351228 0.450316 F\n0.138647 0.180420 0.630601 F\n0.549818 0.508045 0.369397 F\n0.491955 0.861352 0.041774 F\n0.819579 0.450182 0.958225 F\n",
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"volume": 150.3481170143941,
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{
"id": "jvasp-96811",
"created_at": "2022-09-04T14:36:11.682211Z",
"updated_at": "2022-09-04T14:36:11.682231Z",
"structure_string": "Li2 U2 P2 H16 O20\n1.0\n6.902416 -0.000000 0.000000\n0.000000 6.902416 0.000000\n0.000000 -0.000000 9.031691\nLi U P H O\n2 2 2 16 20\ndirect\n0.750000 0.250000 0.500000 Li\n0.250000 0.750000 0.500000 Li\n0.250000 0.250000 0.104302 U\n0.750000 0.750000 0.895698 U\n0.750000 0.250000 0.000000 P\n0.250000 0.750000 0.000000 P\n0.584106 0.895692 0.385392 H\n0.424842 0.835312 0.270933 H\n0.835312 0.075158 0.270933 H\n0.075158 0.664689 0.270933 H\n0.084105 0.395692 0.614608 H\n0.604309 0.584106 0.385392 H\n0.164688 0.924842 0.729066 H\n0.104308 0.084105 0.614608 H\n0.575159 0.164688 0.729066 H\n0.924842 0.335312 0.729066 H\n0.895692 0.915895 0.385392 H\n0.664689 0.424842 0.270933 H\n0.395692 0.415895 0.614608 H\n0.915895 0.604309 0.385392 H\n0.335312 0.575159 0.729066 H\n0.415895 0.104308 0.614608 H\n0.750000 0.750000 0.693916 O\n0.250000 0.250000 0.306084 O\n0.471104 0.806931 0.372538 O\n0.078835 0.805048 0.897447 O\n0.028897 0.693070 0.372538 O\n0.578835 0.305048 0.102552 O\n0.806931 0.028897 0.372538 O\n0.693070 0.471104 0.372538 O\n0.971104 0.306931 0.627462 O\n0.421166 0.694952 0.897447 O\n0.750000 0.750000 0.097280 O\n0.528897 0.193069 0.627462 O\n0.193069 0.971104 0.627462 O\n0.305048 0.921166 0.102552 O\n0.921166 0.194952 0.102552 O\n0.250000 0.250000 0.902720 O\n0.194952 0.578835 0.102552 O\n0.694952 0.078835 0.897447 O\n0.306931 0.528897 0.627462 O\n0.805048 0.421166 0.897447 O\n",
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{
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{
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"updated_at": "2022-09-04T14:37:08.066724Z",
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],
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}