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{
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"results": [
{
"id": "jvasp-40166",
"created_at": "2022-09-04T14:37:57.934130Z",
"updated_at": "2022-09-04T14:37:57.934161Z",
"structure_string": "K4 P4 Pd4 S16\n1.0\n8.634936 -0.000000 0.000000\n0.000000 8.634936 0.000000\n0.000000 0.000000 10.397816\nK P Pd S\n4 4 4 16\ndirect\n0.000000 0.500000 0.750000 K\n0.500000 0.000000 0.750000 K\n0.500000 0.000000 0.250000 K\n0.000000 0.500000 0.250000 K\n0.749234 0.749234 0.000000 P\n0.250766 0.250766 0.000000 P\n0.249234 0.750767 0.500000 P\n0.750767 0.249234 0.500000 P\n0.000000 0.000000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.228838 0.512581 0.500000 S\n0.771162 0.487419 0.500000 S\n0.012581 0.271162 0.000000 S\n0.987419 0.728838 0.000000 S\n0.487419 0.771162 0.500000 S\n0.512581 0.228838 0.500000 S\n0.857219 0.142781 0.653096 S\n0.642781 0.642781 0.153096 S\n0.357219 0.357219 0.846905 S\n0.642781 0.642781 0.846905 S\n0.857219 0.142781 0.346905 S\n0.142781 0.857219 0.346905 S\n0.271162 0.012581 0.000000 S\n0.357219 0.357219 0.153096 S\n0.142781 0.857219 0.653096 S\n0.728838 0.987419 0.000000 S\n",
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{
"id": "jvasp-57348",
"created_at": "2022-09-04T14:37:42.751214Z",
"updated_at": "2022-09-04T14:37:42.751242Z",
"structure_string": "Tm2 Mo2 Cl2 O8\n1.0\n6.021542 0.005317 1.522380\n1.764637 5.757173 1.522379\n0.013555 0.010032 6.794449\nTm Mo Cl O\n2 2 2 8\ndirect\n0.221938 0.221937 0.890935 Tm\n0.778063 0.778063 0.109065 Tm\n0.637474 0.637473 0.730211 Mo\n0.362527 0.362527 0.269789 Mo\n0.008981 0.008981 0.236507 Cl\n0.991020 0.991019 0.763493 Cl\n0.295063 0.295063 0.538897 O\n0.704938 0.704937 0.461104 O\n0.491045 0.106349 0.154637 O\n0.544429 0.544429 0.198318 O\n0.893652 0.508955 0.845363 O\n0.106349 0.491045 0.154637 O\n0.455572 0.455571 0.801682 O\n0.508956 0.893651 0.845363 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Cl",
"O"
],
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"density_atomic": 0.05949949695185253,
"volume": 235.29610697933987,
"volume_molar": 10.121330546497164,
"formula_full": "Tm2 Mo2 Cl2 O8",
"formula_reduced": "TmMoClO4",
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"spacegroup": 12
},
{
"id": "jvasp-24321",
"created_at": "2022-09-04T14:37:36.167222Z",
"updated_at": "2022-09-04T14:37:36.167240Z",
"structure_string": "Na2 P2 Pd2 S8\n1.0\n6.452113 -0.000000 -3.309230\n-1.697273 6.224871 -3.309230\n0.060092 0.078670 8.061726\nNa P Pd S\n2 2 2 8\ndirect\n0.750000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 P\n0.750000 0.250000 0.500000 P\n0.500000 0.000000 -0.000000 Pd\n0.000000 0.500000 0.000000 Pd\n0.706028 0.206028 0.717619 S\n0.988410 0.488410 0.282381 S\n0.206028 0.011590 0.717620 S\n0.511590 0.706028 0.717619 S\n0.293972 0.793972 0.282381 S\n0.793972 0.988410 0.282381 S\n0.488410 0.293972 0.282381 S\n0.011590 0.511590 0.717620 S\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.04279419695075354,
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"volume_molar": 14.072330337055101,
"formula_full": "Na2 P2 Pd2 S8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 140
},
{
"id": "jvasp-40654",
"created_at": "2022-09-04T14:38:02.945838Z",
"updated_at": "2022-09-04T14:38:02.945866Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.195386 0.038832\n5.273883 0.000000 0.000000\n0.000000 -2.385931 -8.043097\nLi Mn P O\n4 4 4 16\ndirect\n0.134980 0.335264 0.792171 Li\n0.630850 0.825590 0.613015 Li\n0.134980 0.664735 0.292171 Li\n0.630850 0.174410 0.113014 Li\n0.032066 0.836582 0.920052 Mn\n0.507842 0.322120 0.728417 Mn\n0.032066 0.163418 0.420052 Mn\n0.507842 0.677879 0.228417 Mn\n0.260993 0.180147 0.167944 P\n0.749987 0.327561 0.493460 P\n0.260993 0.819852 0.667944 P\n0.749987 0.672439 0.993460 P\n0.422789 0.315747 0.153666 O\n0.770725 0.201653 0.332201 O\n0.295503 0.892564 0.211837 O\n0.196921 0.310179 0.304819 O\n0.681349 0.602221 0.454812 O\n0.933650 0.316106 0.613592 O\n0.622530 0.177750 0.562925 O\n0.681349 0.397779 0.954812 O\n0.422789 0.684252 0.653666 O\n0.770725 0.798346 0.832201 O\n0.295504 0.107435 0.711837 O\n0.196921 0.689820 0.804820 O\n0.622530 0.822249 0.062924 O\n0.121019 0.191493 0.997294 O\n0.121019 0.808506 0.497294 O\n0.933650 0.683894 0.113592 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.08065767234501606,
"volume": 347.14614476139366,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-40594",
"created_at": "2022-09-04T14:37:56.325315Z",
"updated_at": "2022-09-04T14:37:56.325336Z",
"structure_string": "Rb4 Ba4 Ta4 S16\n1.0\n7.042254 0.000000 0.000000\n0.000000 9.396972 0.000000\n0.000000 0.000000 12.512297\nRb Ba Ta S\n4 4 4 16\ndirect\n0.750000 0.636659 0.090488 Rb\n0.250000 0.863341 0.590489 Rb\n0.750000 0.136659 0.409512 Rb\n0.250000 0.363341 0.909512 Rb\n0.750000 0.978589 0.825485 Ba\n0.250000 0.521410 0.325485 Ba\n0.750000 0.478590 0.674515 Ba\n0.250000 0.021410 0.174515 Ba\n0.250000 0.268795 0.578803 Ta\n0.750000 0.231205 0.078803 Ta\n0.250000 0.768795 0.921197 Ta\n0.750000 0.731205 0.421197 Ta\n0.489700 0.318879 0.162179 S\n0.510300 0.181121 0.662179 S\n0.989699 0.181121 0.662179 S\n0.010300 0.318879 0.162179 S\n0.510300 0.681120 0.837821 S\n0.489700 0.818879 0.337821 S\n0.250000 0.011825 0.912711 S\n0.250000 0.693639 0.094638 S\n0.250000 0.511825 0.587290 S\n0.750000 0.988175 0.087290 S\n0.250000 0.193639 0.405362 S\n0.750000 0.306361 0.905362 S\n0.989699 0.681120 0.837821 S\n0.750000 0.806361 0.594638 S\n0.750000 0.488175 0.412711 S\n0.010300 0.818879 0.337821 S\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "Ba-Rb-S-Ta",
"density": 4.267624958871265,
"density_atomic": 0.0338159325728686,
"volume": 828.0120602814641,
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"formula_full": "Rb4 Ba4 Ta4 S16",
"formula_reduced": "RbBaTaS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-40665",
"created_at": "2022-09-04T14:38:03.390695Z",
"updated_at": "2022-09-04T14:38:03.390725Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.317198 -0.000000 0.000000\n-0.000000 8.594108 0.000000\n0.000000 0.000000 9.104154\nLi Mn P O\n4 4 4 16\ndirect\n0.250000 0.126338 0.898128 Li\n0.750000 0.626338 0.601871 Li\n0.250000 0.373662 0.398128 Li\n0.750000 0.873662 0.101871 Li\n0.250000 0.374324 0.101664 Mn\n0.750000 0.874324 0.398336 Mn\n0.250000 0.125676 0.601664 Mn\n0.750000 0.625676 0.898335 Mn\n0.250000 0.029146 0.244567 P\n0.750000 0.529146 0.255433 P\n0.250000 0.470854 0.744567 P\n0.750000 0.970854 0.755432 P\n0.988275 0.426193 0.255736 O\n0.750000 0.633964 0.115715 O\n0.250000 0.133963 0.384285 O\n0.011726 0.926193 0.244264 O\n0.488274 0.926193 0.244264 O\n0.750000 0.633421 0.394116 O\n0.250000 0.366579 0.605884 O\n0.488274 0.573808 0.744263 O\n0.988275 0.073808 0.755736 O\n0.750000 0.866037 0.615715 O\n0.250000 0.366037 0.884285 O\n0.011726 0.573808 0.744263 O\n0.511726 0.426193 0.255736 O\n0.750000 0.866579 0.894115 O\n0.511726 0.073808 0.755736 O\n0.250000 0.133421 0.105884 O\n",
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],
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"density": 2.504214371563373,
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"volume": 416.0286457792478,
"volume_molar": 8.947796660981465,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.55415810591133,
"spacegroup": 62
},
{
"id": "jvasp-40661",
"created_at": "2022-09-04T14:38:01.022850Z",
"updated_at": "2022-09-04T14:38:01.022877Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.068959 0.000000 0.000000\n0.000000 6.808511 0.000000\n0.000000 0.000000 10.228955\nLi Mn P O\n4 4 4 16\ndirect\n0.753626 0.504170 0.155313 Li\n0.253626 0.004170 0.344688 Li\n0.753626 0.995830 0.655313 Li\n0.253626 0.495830 0.844688 Li\n0.756196 0.004424 0.155944 Mn\n0.256196 0.504424 0.344056 Mn\n0.756196 0.495576 0.655944 Mn\n0.256196 0.995576 0.844056 Mn\n0.749806 0.742792 0.905964 P\n0.249805 0.242792 0.594036 P\n0.749806 0.757208 0.405964 P\n0.249805 0.257208 0.094036 P\n0.878114 0.559037 0.843346 O\n0.860225 0.932681 0.840392 O\n0.360225 0.432681 0.659609 O\n0.378114 0.059037 0.656654 O\n0.947549 0.237482 0.620144 O\n0.808635 0.752821 0.554590 O\n0.308635 0.247179 0.445410 O\n0.947549 0.262518 0.120144 O\n0.878114 0.940963 0.343346 O\n0.860225 0.567319 0.340392 O\n0.360225 0.067319 0.159609 O\n0.378114 0.440963 0.156654 O\n0.447549 0.737482 0.879857 O\n0.808635 0.747179 0.054590 O\n0.447549 0.762518 0.379857 O\n0.308635 0.252821 0.945410 O\n",
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"density_atomic": 0.07931509365543579,
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"spacegroup": 33
},
{
"id": "jvasp-40681",
"created_at": "2022-09-04T14:38:03.136054Z",
"updated_at": "2022-09-04T14:38:03.136071Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.400666 -0.050049\n5.143562 0.000000 0.000000\n0.000000 -2.771390 -8.263372\nLi Mn P O\n4 4 4 16\ndirect\n0.109710 0.830560 0.987273 Li\n0.253201 0.320889 0.499424 Li\n0.609711 0.169439 0.987273 Li\n0.753202 0.679111 0.499424 Li\n0.988274 0.669873 0.247771 Mn\n0.337480 0.824780 0.735030 Mn\n0.488274 0.330126 0.247771 Mn\n0.837480 0.175220 0.735030 Mn\n0.864520 0.180018 0.369543 P\n0.728642 0.681520 0.864937 P\n0.364520 0.819982 0.369543 P\n0.228642 0.318480 0.864937 P\n0.817738 0.307429 0.511981 O\n0.715505 0.233498 0.214841 O\n0.761603 0.793060 0.711218 O\n0.695520 0.385132 0.844191 O\n0.524163 0.690485 0.351127 O\n0.386685 0.259424 0.009492 O\n0.394498 0.115532 0.400127 O\n0.024163 0.309515 0.351127 O\n0.317738 0.692571 0.511981 O\n0.215505 0.766502 0.214841 O\n0.261603 0.206940 0.711218 O\n0.195520 0.614867 0.844191 O\n0.894498 0.884468 0.400127 O\n0.076262 0.178535 0.891842 O\n0.576262 0.821464 0.891842 O\n0.886685 0.740576 0.009492 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
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"spacegroup": 7
},
{
"id": "jvasp-110243",
"created_at": "2022-09-04T14:37:52.882432Z",
"updated_at": "2022-09-04T14:37:52.882447Z",
"structure_string": "In1 Cu1 Sn1 Se4\n1.0\n5.286043 0.060963 -4.639820\n-1.044669 5.182146 -4.639820\n-0.049316 -0.060963 7.033331\nIn Cu Sn Se\n1 1 1 4\ndirect\n0.749999 0.250000 0.499999 In\n0.249999 0.750001 0.500000 Cu\n0.500000 0.500000 -0.000000 Sn\n0.640343 0.670883 0.547884 Se\n0.122998 0.092459 0.452115 Se\n0.907540 0.359656 0.030538 Se\n0.329116 0.877003 0.969461 Se\n",
"nsites": 7,
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],
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"density_atomic": 0.03681308384639631,
"volume": 190.14978558187923,
"volume_molar": 16.35869677511279,
"formula_full": "In1 Cu1 Sn1 Se4",
"formula_reduced": "InCuSnSe4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 0.769043655238095,
"spacegroup": 82
},
{
"id": "jvasp-52499",
"created_at": "2022-09-04T14:37:45.782859Z",
"updated_at": "2022-09-04T14:37:45.782877Z",
"structure_string": "Li4 Si4 Bi4 O16\n1.0\n5.769089 0.000000 0.000000\n-0.000000 7.075404 0.000000\n0.000000 0.000000 8.856507\nLi Si Bi O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.903525 0.750000 0.686694 Si\n0.596475 0.750000 0.186694 Si\n0.403525 0.250000 0.813307 Si\n0.096475 0.250000 0.313307 Si\n0.132649 0.750000 0.338226 Bi\n0.367351 0.750000 0.838226 Bi\n0.632649 0.250000 0.161774 Bi\n0.867352 0.250000 0.661775 Bi\n0.250673 0.436524 0.355633 O\n0.250673 0.063476 0.355633 O\n0.249328 0.063476 0.855633 O\n0.249328 0.436524 0.855633 O\n0.161725 0.750000 0.598739 O\n0.515967 0.750000 0.367356 O\n0.484033 0.250000 0.632645 O\n0.661725 0.250000 0.901261 O\n0.749328 0.563475 0.644368 O\n0.749328 0.936524 0.644368 O\n0.750673 0.563475 0.144368 O\n0.750673 0.936524 0.144368 O\n0.984033 0.750000 0.867356 O\n0.015967 0.250000 0.132645 O\n0.838275 0.250000 0.401261 O\n0.338275 0.750000 0.098739 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 5.6590717276097,
"density_atomic": 0.07745279230811708,
"volume": 361.5105300350235,
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"formula_full": "Li4 Si4 Bi4 O16",
"formula_reduced": "LiSiBiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-26379",
"created_at": "2022-09-04T14:37:38.858187Z",
"updated_at": "2022-09-04T14:37:38.858198Z",
"structure_string": "Ba1 Be1 Si1 O4\n1.0\n4.397436 0.011378 2.480141\n1.447071 4.275221 2.495605\n-0.042806 -0.043090 5.157090\nBa Be Si O\n1 1 1 4\ndirect\n0.033835 0.980266 0.980263 Ba\n0.263230 0.252869 0.252870 Be\n0.514356 0.501534 0.501532 Si\n0.447139 0.376504 0.878875 O\n0.887055 0.322863 0.322866 O\n0.447145 0.878876 0.376503 O\n0.267938 0.436089 0.436088 O\n",
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],
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"density": 4.0548158101894805,
"density_atomic": 0.07169241883730962,
"volume": 97.63933360771354,
"volume_molar": 8.399968724260708,
"formula_full": "Ba1 Be1 Si1 O4",
"formula_reduced": "BaBeSiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 8
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{
"id": "jvasp-110323",
"created_at": "2022-09-04T14:37:55.941431Z",
"updated_at": "2022-09-04T14:37:55.941443Z",
"structure_string": "Li1 V1 B1 O4\n1.0\n3.994033 -0.035106 -2.695924\n-1.147165 3.825904 -2.695924\n0.026364 0.035106 4.818673\nLi V B O\n1 1 1 4\ndirect\n0.500000 0.499999 0.000000 Li\n0.000000 0.000000 0.000000 V\n0.250000 0.749999 0.500000 B\n0.159204 0.697122 0.122210 O\n0.963004 0.840794 0.537917 O\n0.574912 0.036995 0.877790 O\n0.302877 0.425086 0.462083 O\n",
"nsites": 7,
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"elements": [
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"O"
],
"chemical_system": "B-Li-O-V",
"density": 2.9695227204546204,
"density_atomic": 0.09433955007640345,
"volume": 74.20005707395106,
"volume_molar": 6.383474115705243,
"formula_full": "Li1 V1 B1 O4",
"formula_reduced": "LiVBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.7731615404761905,
"spacegroup": 82
}
]
}