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{
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"results": [
{
"id": "jvasp-34433",
"created_at": "2022-09-04T14:38:14.382832Z",
"updated_at": "2022-09-04T14:38:14.382850Z",
"structure_string": "Li3 Mn3 Fe3 F18\n1.0\n4.284180 -7.420418 -0.000000\n4.284180 7.420418 0.000000\n0.000000 0.000000 4.644262\nLi Mn Fe F\n3 3 3 18\ndirect\n-0.000000 0.701889 0.500000 Li\n0.701889 -0.000000 0.500000 Li\n0.298111 0.298111 0.500000 Li\n0.361803 -0.000000 0.000000 Mn\n0.638197 0.638197 0.000000 Mn\n-0.000000 0.361803 0.000000 Mn\n0.333333 0.666667 0.502680 Fe\n0.000000 0.000000 0.000000 Fe\n0.666667 0.333333 0.497319 Fe\n0.419955 0.543862 0.731389 F\n0.455641 0.220767 0.724267 F\n0.220767 0.455641 0.275733 F\n0.234874 0.779233 0.275733 F\n0.544359 0.765126 0.275733 F\n0.456138 0.876093 0.731389 F\n0.123907 0.580045 0.731389 F\n0.543862 0.419955 0.268611 F\n0.100516 0.212621 0.776143 F\n0.580045 0.123907 0.268611 F\n0.112105 0.899484 0.776143 F\n0.765126 0.544359 0.724267 F\n0.787378 0.887894 0.776143 F\n0.899484 0.112105 0.223856 F\n0.887894 0.787378 0.223856 F\n0.212621 0.100516 0.223856 F\n0.876093 0.456138 0.268611 F\n0.779233 0.234874 0.724267 F\n",
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"F"
],
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"volume": 295.28595269763207,
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"formula_full": "Li3 Mn3 Fe3 F18",
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{
"id": "jvasp-43045",
"created_at": "2022-09-04T14:38:09.767086Z",
"updated_at": "2022-09-04T14:38:09.767117Z",
"structure_string": "Li2 Ta2 W2 O12\n1.0\n3.686445 -2.125769 -5.990308\n0.000000 4.230537 -5.982883\n3.686445 2.125769 5.990308\nLi Ta W O\n2 2 2 12\ndirect\n0.124999 0.625000 0.375000 Li\n0.624999 0.625000 0.874999 Li\n0.124999 0.625000 0.875000 Ta\n0.124999 0.125000 0.874999 Ta\n0.125000 0.125000 0.375000 W\n0.624999 0.125000 0.874999 W\n0.807416 0.190444 0.814031 O\n0.064032 0.433829 0.557417 O\n0.200212 0.799787 0.799787 O\n0.819688 0.180311 0.180310 O\n0.049786 0.450213 0.950213 O\n0.185967 0.816172 0.192583 O\n0.185967 0.190444 0.192583 O\n0.807416 0.816172 0.814032 O\n0.442582 0.059556 0.935967 O\n0.442582 0.433829 0.935967 O\n0.430310 0.069689 0.569688 O\n0.064032 0.059556 0.557417 O\n",
"nsites": 18,
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"elements": [
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"Ta",
"W",
"O"
],
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"density": 5.535518410129404,
"density_atomic": 0.06414471321969534,
"volume": 280.6154879568966,
"volume_molar": 9.388366488402866,
"formula_full": "Li2 Ta2 W2 O12",
"formula_reduced": "LiTaWO6",
"formula_anonymous": "ABCD6",
"energy_above_hull": 3.6359800222222223,
"spacegroup": 74
},
{
"id": "jvasp-57367",
"created_at": "2022-09-04T14:37:44.621084Z",
"updated_at": "2022-09-04T14:37:44.621106Z",
"structure_string": "Li2 Mo2 I2 O12\n1.0\n0.000000 5.455142 -0.010305\n5.312516 0.000000 0.000000\n0.000000 -2.634330 -8.572233\nLi Mo I O\n2 2 2 12\ndirect\n0.992366 0.685480 0.582446 Li\n0.007634 0.185480 0.417554 Li\n0.235843 0.386389 0.965417 Mo\n0.764157 0.886389 0.034583 Mo\n0.372094 0.621178 0.337311 I\n0.627905 0.121177 0.662689 I\n0.112265 0.534646 0.416420 O\n0.512358 0.677628 0.045101 O\n0.648006 0.515825 0.495749 O\n0.643852 0.836174 0.785937 O\n0.021699 0.667018 0.047415 O\n0.356147 0.336174 0.214063 O\n0.887735 0.034646 0.583580 O\n0.487641 0.177627 0.954899 O\n0.142797 0.519546 0.781018 O\n0.351994 0.015824 0.504252 O\n0.978300 0.167018 0.952585 O\n0.857202 0.019546 0.218983 O\n",
"nsites": 18,
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"elements": [
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"Mo",
"I",
"O"
],
"chemical_system": "I-Li-Mo-O",
"density": 4.352649361734567,
"density_atomic": 0.07241360739292615,
"volume": 248.5720660528557,
"volume_molar": 8.31631094874619,
"formula_full": "Li2 Mo2 I2 O12",
"formula_reduced": "LiMoIO6",
"formula_anonymous": "ABCD6",
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"spacegroup": 4
},
{
"id": "jvasp-30145",
"created_at": "2022-09-04T14:36:46.689576Z",
"updated_at": "2022-09-04T14:36:46.689607Z",
"structure_string": "Co2 P2 H12 O12 F2\n1.0\n4.662550 0.043509 -0.778757\n-0.247927 5.579127 -0.590455\n0.108080 -0.073585 10.239612\nCo P H O F\n2 2 12 12 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 -0.000000 0.500000 Co\n0.063387 0.827613 0.692414 P\n0.936612 0.172387 0.307586 P\n0.127669 0.253316 0.612911 H\n0.351388 0.459065 0.595414 H\n0.648612 0.540935 0.404586 H\n0.530997 0.220596 0.896835 H\n0.469002 0.779403 0.103165 H\n0.872330 0.746684 0.387089 H\n0.255380 0.814060 0.211617 H\n0.259523 0.439632 0.076329 H\n0.740476 0.560367 0.923671 H\n0.491153 0.232773 0.104353 H\n0.508846 0.767227 0.895646 H\n0.744619 0.185940 0.788383 H\n0.331263 0.285840 0.607147 O\n0.668737 0.714159 0.392853 O\n0.732292 0.242157 0.883736 O\n0.267707 0.757843 0.116264 O\n0.308081 0.271781 0.047169 O\n0.691918 0.728219 0.952831 O\n0.724332 0.235889 0.402236 O\n0.854659 0.021841 0.652262 O\n0.275668 0.764111 0.597764 O\n0.798067 0.123114 0.161295 O\n0.201932 0.876886 0.838705 O\n0.145341 0.978159 0.347738 O\n0.871210 0.587390 0.684130 F\n0.128790 0.412610 0.315870 F\n",
"nsites": 30,
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"elements": [
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"H",
"O",
"F"
],
"chemical_system": "Co-F-H-O-P",
"density": 2.626617268501787,
"density_atomic": 0.11247620688208138,
"volume": 266.7230770988892,
"volume_molar": 5.354146380766144,
"formula_full": "Co2 P2 H12 O12 F2",
"formula_reduced": "CoPH6O6F",
"formula_anonymous": "ABCD6E6",
"energy_above_hull": 2.8908231788333336,
"spacegroup": 2
},
{
"id": "jvasp-51385",
"created_at": "2022-09-04T14:37:04.746984Z",
"updated_at": "2022-09-04T14:37:04.746996Z",
"structure_string": "Na1 Te1 H6 O6 F1\n1.0\n3.002931 1.733743 4.500733\n-3.002931 1.733743 4.500733\n0.000000 -3.467486 4.500733\nNa Te H O F\n1 1 6 6 1\ndirect\n0.374151 0.374151 0.374153 Na\n0.003778 0.003778 0.003778 Te\n0.952225 0.015497 0.462649 H\n0.015497 0.462647 0.952227 H\n0.462648 0.952226 0.015498 H\n0.322776 0.802181 0.610767 H\n0.802181 0.610765 0.322778 H\n0.610765 0.322776 0.802183 H\n0.820303 0.060101 0.364392 O\n0.060101 0.364391 0.820305 O\n0.364391 0.820304 0.060102 O\n0.157404 0.977304 0.629115 O\n0.977304 0.629114 0.157405 O\n0.629114 0.157404 0.977306 O\n0.554448 0.554448 0.554450 F\n",
"nsites": 15,
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"elements": [
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"Te",
"H",
"O",
"F"
],
"chemical_system": "F-H-Na-O-Te",
"density": 3.2082322078580843,
"density_atomic": 0.1066907295903992,
"volume": 140.59328357381304,
"volume_molar": 5.644483623947321,
"formula_full": "Na1 Te1 H6 O6 F1",
"formula_reduced": "NaTeH6O6F",
"formula_anonymous": "ABCD6E6",
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"spacegroup": 146
},
{
"id": "jvasp-88375",
"created_at": "2022-09-04T14:36:08.585848Z",
"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",
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"elements": [
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],
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"density": 4.440618810092762,
"density_atomic": 0.07035213905103875,
"volume": 568.5683554124912,
"volume_molar": 8.559996669939325,
"formula_full": "Ba4 Ca4 Ga4 F28",
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"formula_anonymous": "ABCD7",
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"spacegroup": 13
},
{
"id": "jvasp-111933",
"created_at": "2022-09-04T14:38:42.785130Z",
"updated_at": "2022-09-04T14:38:42.785157Z",
"structure_string": "Mn2 C2 S2 O14\n1.0\n6.139445 0.000000 0.000000\n0.000000 5.012321 0.413574\n0.000000 0.252639 7.829315\nMn C S O\n2 2 2 14\ndirect\n0.250000 0.207394 0.693269 Mn\n0.750001 0.792606 0.306730 Mn\n0.250000 0.287933 0.980672 C\n0.750001 0.712067 0.019327 C\n0.750001 0.261194 0.583166 S\n0.250000 0.738806 0.416833 S\n0.750001 0.529133 0.159990 O\n0.061546 0.809557 0.303410 O\n0.438454 0.809557 0.303410 O\n0.750001 0.113108 0.432575 O\n0.250000 0.448105 0.476592 O\n0.750001 0.551895 0.523407 O\n0.938455 0.190443 0.696588 O\n0.561547 0.190443 0.696588 O\n0.750001 0.952584 0.079859 O\n0.250000 0.470867 0.840009 O\n0.250000 0.047416 0.920140 O\n0.750001 0.666705 0.871173 O\n0.250000 0.886892 0.567424 O\n0.250000 0.333295 0.128825 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "C-Mn-O-S",
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"density_atomic": 0.08323310464551911,
"volume": 240.28900622147714,
"volume_molar": 7.235271092731256,
"formula_full": "Mn2 C2 S2 O14",
"formula_reduced": "MnCSO7",
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"spacegroup": 11
},
{
"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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],
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"density": 5.442931914338443,
"density_atomic": 0.06058719153485542,
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"volume_molar": 9.939626854193268,
"formula_full": "Zr2 Tl2 Cd2 F14",
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"spacegroup": 63
},
{
"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",
"nsites": 20,
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"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Mo-O-Se",
"density": 2.9096148984670145,
"density_atomic": 0.039907291591546,
"volume": 501.1615472355639,
"volume_molar": 15.090326904759776,
"formula_full": "Mo2 Se2 Cl14 O2",
"formula_reduced": "MoSeCl7O",
"formula_anonymous": "ABCD7",
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"spacegroup": 2
},
{
"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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],
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"density": 4.071939343563541,
"density_atomic": 0.07268400344622632,
"volume": 550.3274187365467,
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"formula_full": "Ba4 Ca4 Al4 F28",
"formula_reduced": "BaCaAlF7",
"formula_anonymous": "ABCD7",
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"spacegroup": 13
},
{
"id": "jvasp-25918",
"created_at": "2022-09-04T14:38:16.921535Z",
"updated_at": "2022-09-04T14:38:16.921556Z",
"structure_string": "K4 Zr4 Sn4 F28\n1.0\n5.958326 0.000000 -0.000000\n0.000000 8.432195 0.000000\n-0.000000 0.000000 12.508035\nK Zr Sn F\n4 4 4 28\ndirect\n0.786667 0.750000 0.750000 K\n0.786667 0.250000 0.750000 K\n0.213334 0.250000 0.250000 K\n0.213334 0.750000 0.250000 K\n0.749747 0.000000 0.085998 Zr\n0.250253 0.000000 0.914002 Zr\n0.250253 0.500000 0.585999 Zr\n0.749747 0.500000 0.414002 Zr\n0.757294 0.500000 0.092101 Sn\n0.242707 0.500000 0.907899 Sn\n0.757294 0.000000 0.407899 Sn\n0.242707 0.000000 0.592101 Sn\n0.874890 0.000000 0.584195 F\n0.497720 0.500000 0.304096 F\n0.844934 0.733845 0.390225 F\n0.874890 0.500000 0.915805 F\n0.906982 0.000000 0.240565 F\n0.500000 0.644427 0.500000 F\n0.093018 0.500000 0.740565 F\n0.502281 0.500000 0.695905 F\n0.128247 0.500000 0.427959 F\n0.500000 0.855572 0.000000 F\n0.497720 0.000000 0.195904 F\n0.125111 0.500000 0.084195 F\n0.871753 0.500000 0.572042 F\n0.500000 0.355572 0.500000 F\n0.500000 0.144427 0.000000 F\n0.155067 0.766154 0.890225 F\n0.844934 0.766154 0.109775 F\n0.155067 0.733845 0.609775 F\n0.155067 0.233845 0.890225 F\n0.093018 0.000000 0.759436 F\n0.906982 0.500000 0.259435 F\n0.125111 0.000000 0.415805 F\n0.128247 0.000000 0.072041 F\n0.844934 0.233845 0.109775 F\n0.844934 0.266155 0.390225 F\n0.502281 0.000000 0.804096 F\n0.871753 0.000000 0.927959 F\n0.155067 0.266155 0.609775 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "F-K-Sn-Zr",
"density": 4.037778345950951,
"density_atomic": 0.06365111283019391,
"volume": 628.4257764151041,
"volume_molar": 9.461171206960113,
"formula_full": "K4 Zr4 Sn4 F28",
"formula_reduced": "KZrSnF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.0,
"spacegroup": 53
},
{
"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,
"nelements": 4,
"elements": [
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],
"chemical_system": "F-Hf-K-Pd",
"density": 5.105924148042577,
"density_atomic": 0.06728399902944669,
"volume": 594.494985092876,
"volume_molar": 8.950331203358502,
"formula_full": "K4 Hf4 Pd4 F28",
"formula_reduced": "KHfPdF7",
"formula_anonymous": "ABCD7",
"energy_above_hull": 0.3240028677500007,
"spacegroup": 52
}
]
}