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{
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"results": [
{
"id": "jvasp-23953",
"created_at": "2022-09-04T14:37:36.333329Z",
"updated_at": "2022-09-04T14:37:36.333339Z",
"structure_string": "Na8 Ga6 Si6 Cl2 O24\n1.0\n9.002544 0.000000 0.000000\n-0.000000 9.002544 -0.000000\n-0.000000 0.000000 9.002544\nNa Ga Si Cl O\n8 6 6 2 24\ndirect\n0.671511 0.328489 0.328489 Na\n0.328489 0.328489 0.671511 Na\n0.328489 0.671511 0.328489 Na\n0.171511 0.171511 0.171511 Na\n0.671511 0.671511 0.671511 Na\n0.828489 0.171511 0.828489 Na\n0.828489 0.828489 0.171511 Na\n0.171511 0.828489 0.828489 Na\n0.250000 0.000000 0.500000 Ga\n0.000000 0.500000 0.750000 Ga\n0.000000 0.500000 0.250000 Ga\n0.500000 0.250000 0.000000 Ga\n0.500000 0.750000 0.000000 Ga\n0.750000 0.000000 0.500000 Ga\n0.000000 0.250000 0.500000 Si\n0.000000 0.750000 0.500000 Si\n0.750000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.000000 0.750000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.000000 0.000000 Cl\n0.500000 0.500000 0.500000 Cl\n0.849543 0.576259 0.133021 O\n0.150456 0.423740 0.133021 O\n0.576259 0.866979 0.150456 O\n0.349543 0.633021 0.076259 O\n0.650456 0.366979 0.076259 O\n0.923740 0.349543 0.366979 O\n0.076259 0.349543 0.633021 O\n0.366979 0.076259 0.650456 O\n0.366979 0.923740 0.349543 O\n0.133021 0.150456 0.423740 O\n0.576259 0.133021 0.849543 O\n0.849543 0.423740 0.866979 O\n0.133021 0.849543 0.576259 O\n0.866979 0.150456 0.576259 O\n0.866979 0.849543 0.423740 O\n0.349543 0.366979 0.923740 O\n0.650456 0.633021 0.923740 O\n0.076259 0.650456 0.366979 O\n0.923740 0.650456 0.633021 O\n0.633021 0.076259 0.349543 O\n0.633021 0.923740 0.650456 O\n0.423740 0.866979 0.849543 O\n0.150456 0.576259 0.866979 O\n0.423740 0.133021 0.150456 O\n",
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"O"
],
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"density_atomic": 0.06304665849401629,
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"volume_molar": 9.551879360222646,
"formula_full": "Na8 Ga6 Si6 Cl2 O24",
"formula_reduced": "Na4Ga3Si3ClO12",
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},
{
"id": "jvasp-32178",
"created_at": "2022-09-04T14:37:36.904551Z",
"updated_at": "2022-09-04T14:37:36.904577Z",
"structure_string": "H16 Pt2 N4 Cl4 O4\n1.0\n5.750514 0.000000 -1.674774\n0.000000 6.765941 0.000000\n0.027520 0.000000 8.222376\nH Pt N Cl O\n16 2 4 4 4\ndirect\n0.646873 0.258430 0.441552 H\n0.812276 0.616784 0.718650 H\n0.812276 0.883215 0.218650 H\n0.187723 0.383215 0.281351 H\n0.877332 0.347550 0.080847 H\n0.122667 0.847550 0.419153 H\n0.122667 0.652450 0.919154 H\n0.877332 0.152450 0.580848 H\n0.187723 0.116785 0.781351 H\n0.141290 0.846531 0.630135 H\n0.141290 0.653469 0.130134 H\n0.858710 0.153469 0.369866 H\n0.646873 0.241570 0.941552 H\n0.353126 0.741570 0.558449 H\n0.858710 0.346531 0.869866 H\n0.353126 0.758429 0.058449 H\n0.000000 0.000000 0.000000 Pt\n0.000000 0.500000 0.500000 Pt\n0.177099 0.733986 0.031523 N\n0.177099 0.766014 0.531523 N\n0.822900 0.233986 0.468477 N\n0.822900 0.266014 0.968478 N\n0.349749 0.334455 0.621287 Cl\n0.650250 0.834455 0.878714 Cl\n0.650250 0.665544 0.378714 Cl\n0.349749 0.165545 0.121287 Cl\n0.055368 0.473937 0.267872 O\n0.944632 0.973937 0.232129 O\n0.944632 0.526062 0.732129 O\n0.055368 0.026062 0.767872 O\n",
"nsites": 30,
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"elements": [
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"Pt",
"N",
"Cl",
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],
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"density_atomic": 0.0936841069053421,
"volume": 320.22507329137306,
"volume_molar": 6.428134887473218,
"formula_full": "H16 Pt2 N4 Cl4 O4",
"formula_reduced": "H8PtN2(ClO)2",
"formula_anonymous": "AB2C2D2E8",
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},
{
"id": "jvasp-28991",
"created_at": "2022-09-04T14:37:39.963136Z",
"updated_at": "2022-09-04T14:37:39.963149Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n3.320941 -0.000000 -0.000000\n-1.660471 2.876254 0.000121\n-0.000000 0.001615 38.755253\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.333269 0.666537 0.708422 Te\n0.333265 0.666531 0.609665 Te\n0.666818 0.333637 0.281782 Mo\n0.333272 0.666545 0.093901 W\n0.333312 0.666625 0.468094 W\n0.666671 0.333342 0.659197 W\n0.666743 0.333486 0.424547 Se\n0.666745 0.333488 0.511429 Se\n0.333297 0.666596 0.321056 S\n0.666648 0.333296 0.054651 S\n0.666648 0.333296 0.133531 S\n0.333303 0.666607 0.242475 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.332778375810166,
"density_atomic": 0.03241621281125585,
"volume": 370.18513143007414,
"volume_molar": 18.57755807275839,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
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},
{
"id": "jvasp-29079",
"created_at": "2022-09-04T14:37:33.529510Z",
"updated_at": "2022-09-04T14:37:33.529537Z",
"structure_string": "Te4 Mo2 W2 Se2 S2\n1.0\n3.401285 -0.000000 -0.000000\n-1.700643 2.945597 -0.000001\n-0.000000 -0.000003 36.556751\nTe Mo W Se S\n4 2 2 2 2\ndirect\n0.333336 0.666670 0.339235 Te\n0.666702 0.333401 0.036479 Te\n0.666700 0.333396 0.139141 Te\n0.333350 0.666699 0.236512 Te\n0.333367 0.666732 0.087754 Mo\n0.666676 0.333350 0.287868 Mo\n0.333270 0.666539 0.477234 W\n0.666691 0.333381 0.650025 W\n0.666595 0.333186 0.431925 Se\n0.666614 0.333224 0.522537 Se\n0.333360 0.666719 0.691279 S\n0.333357 0.666712 0.608761 S\n",
"nsites": 12,
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"elements": [
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"W",
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"S"
],
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"density": 5.857752650973922,
"density_atomic": 0.03276402908363137,
"volume": 366.2553213272264,
"volume_molar": 18.38034249276323,
"formula_full": "Te4 Mo2 W2 Se2 S2",
"formula_reduced": "Te2MoWSeS",
"formula_anonymous": "ABCDE2",
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"spacegroup": 156
},
{
"id": "jvasp-47705",
"created_at": "2022-09-04T14:37:29.028216Z",
"updated_at": "2022-09-04T14:37:29.028242Z",
"structure_string": "Li2 V2 H4 O2 F10\n1.0\n5.581600 0.120319 -0.016920\n-2.007528 5.209470 0.016919\n-0.608753 0.408221 7.650482\nLi V H O F\n2 2 4 2 10\ndirect\n0.260119 0.711756 0.494524 Li\n0.711756 0.260119 0.005476 Li\n0.237769 0.237769 0.250000 V\n0.764922 0.764922 0.750000 V\n0.122355 0.205412 0.839773 H\n0.205412 0.122355 0.660227 H\n0.799454 0.874245 0.343535 H\n0.874245 0.799454 0.156465 H\n0.923844 0.923845 0.250000 O\n0.077894 0.077894 0.750000 O\n0.844252 0.641566 0.976621 F\n0.077133 0.417667 0.365352 F\n0.088987 0.315010 0.036038 F\n0.630771 0.978217 0.846129 F\n0.481341 0.481341 0.750000 F\n0.315011 0.088987 0.463962 F\n0.641566 0.844251 0.523379 F\n0.516808 0.516808 0.250000 F\n0.417667 0.077133 0.134648 F\n0.978217 0.630771 0.653871 F\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "F-H-Li-O-V",
"density": 2.531136179403801,
"density_atomic": 0.08919700717745552,
"volume": 224.22276971928477,
"volume_molar": 6.751505404232992,
"formula_full": "Li2 V2 H4 O2 F10",
"formula_reduced": "LiVH2OF5",
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"spacegroup": 5
},
{
"id": "jvasp-46643",
"created_at": "2022-09-04T14:37:29.703913Z",
"updated_at": "2022-09-04T14:37:29.703938Z",
"structure_string": "Li4 Mn3 V3 Cr2 O16\n1.0\n5.705991 0.019026 -0.044594\n2.836196 4.972569 -0.036857\n0.073896 0.014813 9.392569\nLi Mn V Cr O\n4 3 3 2 16\ndirect\n0.664835 0.670313 0.892613 Li\n0.000409 0.999437 0.993517 Li\n0.997484 0.004924 0.497096 Li\n0.330913 0.338179 0.395187 Li\n0.833755 0.332587 0.212831 Mn\n0.655934 0.177053 0.713261 Mn\n0.166949 0.177043 0.713264 Mn\n0.349572 0.829332 0.214174 V\n0.176367 0.647190 0.712425 V\n0.821192 0.829345 0.214149 V\n0.665662 0.668641 0.490273 Cr\n0.331083 0.337915 0.987960 Cr\n0.169066 0.661992 0.102300 O\n0.663699 0.161285 0.098161 O\n0.338011 0.323916 0.597179 O\n0.038015 0.479889 0.844754 O\n0.482057 0.479917 0.844731 O\n0.830426 0.339098 0.601079 O\n0.519811 0.523324 0.341477 O\n0.515756 0.968593 0.347225 O\n0.335043 0.830749 0.601309 O\n0.997778 0.004342 0.806896 O\n0.000104 -0.000114 0.309812 O\n0.672694 0.654724 0.098016 O\n0.477487 0.044947 0.837154 O\n0.834137 0.830743 0.601324 O\n0.956890 0.523366 0.341484 O\n0.175189 0.161272 0.098193 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"Mn",
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"O"
],
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"density": 4.403289224290886,
"density_atomic": 0.10525913130225527,
"volume": 266.01017558844393,
"volume_molar": 5.721252574949733,
"formula_full": "Li4 Mn3 V3 Cr2 O16",
"formula_reduced": "Li4Mn3V3Cr2O16",
"formula_anonymous": "A2B3C3D4E16",
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"spacegroup": 8
},
{
"id": "jvasp-28983",
"created_at": "2022-09-04T14:37:37.283466Z",
"updated_at": "2022-09-04T14:37:37.283491Z",
"structure_string": "Te2 Mo1 W3 Se2 S4\n1.0\n3.321124 0.000005 0.000001\n-1.660557 2.876157 0.000051\n0.000013 0.000704 38.914866\nTe Mo W Se S\n2 1 3 2 4\ndirect\n0.666677 0.333355 0.419065 Te\n0.666666 0.333338 0.517943 Te\n0.666669 0.333340 0.281299 Mo\n0.333317 0.666622 0.093947 W\n0.333336 0.666672 0.468576 W\n0.666643 0.333291 0.659124 W\n0.333310 0.666623 0.702014 Se\n0.333324 0.666651 0.615919 Se\n0.333378 0.666759 0.320579 S\n0.666643 0.333297 0.054747 S\n0.666636 0.333278 0.133353 S\n0.333390 0.666783 0.242183 S\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.310787320396054,
"density_atomic": 0.03228253638932135,
"volume": 371.71800428820853,
"volume_molar": 18.654484540415627,
"formula_full": "Te2 Mo1 W3 Se2 S4",
"formula_reduced": "Te2MoW3(SeS2)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 4.2222348472222215,
"spacegroup": 156
},
{
"id": "jvasp-42332",
"created_at": "2022-09-04T14:36:18.316694Z",
"updated_at": "2022-09-04T14:36:18.316727Z",
"structure_string": "Li4 Mn2 P4 H2 O16\n1.0\n0.000000 4.746533 0.008269\n8.246545 0.000000 0.000000\n0.000000 -1.900005 -7.311982\nLi Mn P H O\n4 2 4 2 16\ndirect\n0.364842 0.637478 0.902635 Li\n0.635156 0.137478 0.097365 Li\n0.854205 0.861075 0.403191 Li\n0.145793 0.361075 0.596808 Li\n0.252270 -0.001019 0.746789 Mn\n0.747729 0.498981 0.253210 Mn\n0.880740 0.855086 0.005445 P\n0.119258 0.355086 0.994555 P\n0.377582 0.641966 0.510748 P\n0.622416 0.141965 0.489251 P\n0.771045 0.491343 0.759796 H\n0.228953 0.991343 0.240204 H\n0.882202 0.335286 0.102027 O\n0.117796 0.835286 0.897973 O\n0.992242 0.444407 0.806820 O\n0.866528 0.027089 0.598530 O\n0.741460 0.307647 0.455823 O\n0.007756 0.944407 0.193179 O\n0.612833 0.662613 0.399645 O\n0.258538 0.807647 0.544177 O\n0.761852 0.692261 0.045657 O\n0.638235 0.972535 0.903533 O\n0.498948 0.552334 0.693891 O\n0.387166 0.162613 0.600355 O\n0.238146 0.192261 0.954342 O\n0.361764 0.472535 0.096466 O\n0.501050 0.052334 0.306109 O\n0.133470 0.527089 0.401470 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09787483051515496,
"volume": 286.0796780196158,
"volume_molar": 6.152900320034302,
"formula_full": "Li4 Mn2 P4 H2 O16",
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"formula_anonymous": "ABC2D2E8",
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"spacegroup": 4
},
{
"id": "jvasp-98386",
"created_at": "2022-09-04T14:36:18.246953Z",
"updated_at": "2022-09-04T14:36:18.246988Z",
"structure_string": "K4 Co2 H24 S4 O28\n1.0\n6.120138 -0.007297 0.000000\n-2.210542 8.661828 0.000000\n0.000000 0.000000 12.016664\nK Co H S O\n4 2 24 4 28\ndirect\n0.344087 0.136242 0.337947 K\n0.655913 0.363758 0.837947 K\n0.655913 0.863758 0.662053 K\n0.344088 0.636242 0.162053 K\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.676679 0.280279 0.585495 H\n0.676679 0.780279 0.914504 H\n0.323322 0.719721 0.414505 H\n0.091005 0.256362 0.122717 H\n0.908995 0.243637 0.622717 H\n0.908996 0.743637 0.877283 H\n0.091005 0.756363 0.377283 H\n0.927407 0.727252 0.101200 H\n0.072594 0.772748 0.601200 H\n0.072594 0.272748 0.898799 H\n-0.000518 0.643561 0.694269 H\n0.000519 0.856439 0.194269 H\n0.323322 0.219721 0.085495 H\n-0.000519 0.143561 0.805731 H\n0.000519 0.356439 0.305731 H\n0.340599 0.896472 0.942132 H\n0.659402 0.603528 0.442132 H\n0.659401 0.103528 0.057868 H\n0.340599 0.396472 0.557868 H\n0.334153 0.028512 0.853210 H\n0.665848 0.471488 0.353211 H\n0.927407 0.227252 0.398800 H\n0.665848 0.971488 0.146789 H\n0.334153 0.528512 0.646789 H\n0.722285 0.413988 0.130358 S\n0.277716 0.086012 0.630357 S\n0.277716 0.586012 0.869642 S\n0.722285 0.913988 0.369642 S\n0.831136 0.827983 0.886055 O\n0.572185 0.410295 0.229241 O\n0.427816 0.089705 0.729241 O\n0.427816 0.589705 0.770758 O\n0.572185 0.910295 0.270759 O\n0.745228 0.560574 0.068410 O\n0.254773 0.939426 0.568410 O\n0.254772 0.439426 0.931590 O\n0.745228 0.060574 0.431590 O\n0.614244 0.282224 0.055880 O\n0.385757 0.217776 0.555880 O\n0.385757 0.717776 0.944120 O\n0.614244 0.782224 0.444120 O\n0.948790 0.397754 0.167878 O\n0.051211 0.102246 0.667877 O\n0.051211 0.602246 0.832122 O\n0.948790 0.897754 0.332122 O\n0.168864 0.172017 0.113945 O\n0.831136 0.327983 0.613945 O\n0.299525 0.496556 0.567829 O\n0.700476 0.003444 0.067829 O\n0.700476 0.503444 0.432171 O\n0.299525 0.996556 0.932171 O\n0.039418 0.326751 0.381534 O\n0.960582 0.173249 0.881534 O\n0.960582 0.673249 0.618466 O\n0.168865 0.672017 0.386055 O\n0.039418 0.826751 0.118466 O\n",
"nsites": 62,
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"elements": [
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"Co",
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"O"
],
"chemical_system": "Co-H-K-O-S",
"density": 2.280774772468555,
"density_atomic": 0.09735744498770561,
"volume": 636.8285446257286,
"volume_molar": 6.185598606003354,
"formula_full": "K4 Co2 H24 S4 O28",
"formula_reduced": "K2CoH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
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"spacegroup": 14
},
{
"id": "jvasp-42335",
"created_at": "2022-09-04T14:36:13.031293Z",
"updated_at": "2022-09-04T14:36:13.031319Z",
"structure_string": "Li4 Mn2 Fe2 B4 O12\n1.0\n5.162624 0.015872 0.105455\n2.549811 4.512348 -0.040086\n2.349455 1.413302 10.313140\nLi Mn Fe B O\n4 2 2 4 12\ndirect\n0.346944 0.579669 0.848982 Li\n0.078791 0.984784 0.664620 Li\n0.921208 0.015215 0.335380 Li\n0.653054 0.420330 0.151018 Li\n0.759885 0.655070 0.617961 Mn\n0.240114 0.344929 0.382039 Mn\n0.661786 0.914072 0.896542 Fe\n0.338212 0.085927 0.103458 Fe\n0.574018 0.686539 0.365868 B\n0.998757 0.750576 0.122608 B\n0.001242 0.249423 0.877392 B\n0.425980 0.313460 0.634132 B\n0.750776 0.744295 0.094538 O\n0.740508 0.516011 0.861648 O\n0.249222 0.255705 0.905462 O\n0.024945 0.983054 0.858627 O\n0.685596 0.051869 0.657633 O\n0.391127 0.584991 0.652492 O\n0.193753 0.299346 0.594326 O\n0.806245 0.700654 0.405674 O\n0.608872 0.415008 0.347508 O\n0.314402 0.948130 0.342367 O\n0.975053 0.016945 0.141373 O\n0.259491 0.483989 0.138352 O\n",
"nsites": 24,
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"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.3612756650560662,
"density_atomic": 0.10025650012591891,
"volume": 239.38597467353017,
"volume_molar": 6.0067334810574735,
"formula_full": "Li4 Mn2 Fe2 B4 O12",
"formula_reduced": "Li2MnFe(BO3)2",
"formula_anonymous": "ABC2D2E6",
"energy_above_hull": 3.126807409003831,
"spacegroup": 2
},
{
"id": "jvasp-99619",
"created_at": "2022-09-04T14:36:31.265080Z",
"updated_at": "2022-09-04T14:36:31.265108Z",
"structure_string": "La2 Mn1 Fe1 Se2 O3\n1.0\n4.075725 -0.000377 0.000129\n2.038142 8.999934 1.993034\n-0.000050 -0.000063 3.986068\nLa Mn Fe Se O\n2 1 1 2 3\ndirect\n0.680101 0.639749 0.680066 La\n0.319732 0.360274 0.319759 La\n0.000066 -0.000008 0.500063 Mn\n0.500055 -0.000005 0.000061 Fe\n0.091417 0.817248 0.091408 Se\n0.908641 0.182748 0.908651 Se\n0.500072 -0.000029 0.500068 O\n0.751575 0.496760 0.251589 O\n0.248335 0.503262 0.748334 O\n",
"nsites": 9,
"nelements": 5,
"elements": [
"La",
"Mn",
"Fe",
"Se",
"O"
],
"chemical_system": "Fe-La-Mn-O-Se",
"density": 6.751656503193058,
"density_atomic": 0.06155211647260707,
"volume": 146.21755539479017,
"volume_molar": 9.783807779672486,
"formula_full": "La2 Mn1 Fe1 Se2 O3",
"formula_reduced": "La2MnFeSe2O3",
"formula_anonymous": "ABC2D2E3",
"energy_above_hull": 2.590432219412516,
"spacegroup": 71
},
{
"id": "jvasp-101372",
"created_at": "2022-09-04T14:36:31.669246Z",
"updated_at": "2022-09-04T14:36:31.669271Z",
"structure_string": "Rb4 Er4 Se4 Cl8 O12\n1.0\n6.511818 0.000000 -0.815699\n0.000000 6.926431 0.000000\n-0.012108 0.000000 16.615293\nRb Er Se Cl O\n4 4 4 8 12\ndirect\n0.177675 0.198958 0.940092 Rb\n0.677676 0.301042 0.440092 Rb\n0.822325 0.801042 0.059908 Rb\n0.322325 0.698958 0.559907 Rb\n0.876647 0.653257 0.740402 Er\n0.623353 0.153257 0.759598 Er\n0.123353 0.346743 0.259598 Er\n0.376647 0.846743 0.240402 Er\n0.923590 0.841232 0.297518 Se\n0.423589 0.658768 0.797518 Se\n0.576411 0.341232 0.202482 Se\n0.076410 0.158768 0.702482 Se\n0.674362 0.135681 0.918766 Cl\n0.493494 0.162211 0.604020 Cl\n0.993494 0.337789 0.104020 Cl\n0.006506 0.662211 0.895979 Cl\n0.325638 0.864319 0.081234 Cl\n0.825638 0.635681 0.581233 Cl\n0.506506 0.837789 0.395979 Cl\n0.174362 0.364319 0.418766 Cl\n0.423674 0.169768 0.243251 O\n0.716838 0.851633 0.225295 O\n0.919713 0.975948 0.732208 O\n0.419713 0.524051 0.232208 O\n0.923674 0.330232 0.743251 O\n0.576326 0.830232 0.756749 O\n0.080287 0.024051 0.267792 O\n0.216837 0.648367 0.725295 O\n0.076326 0.669768 0.256749 O\n0.580287 0.475949 0.767792 O\n0.283162 0.148367 0.774705 O\n0.783163 0.351633 0.274705 O\n",
"nsites": 32,
"nelements": 5,
"elements": [
"Rb",
"Er",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Er-O-Rb-Se",
"density": 3.9940314217137,
"density_atomic": 0.042704127565326246,
"volume": 749.3420852831683,
"volume_molar": 14.102010984272388,
"formula_full": "Rb4 Er4 Se4 Cl8 O12",
"formula_reduced": "RbErSeCl2O3",
"formula_anonymous": "ABCD2E3",
"energy_above_hull": 1.0817215002083334,
"spacegroup": 14
}
]
}