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{
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"results": [
{
"id": "jvasp-43020",
"created_at": "2022-09-04T14:36:11.871012Z",
"updated_at": "2022-09-04T14:36:11.871031Z",
"structure_string": "Li4 Cr2 P4 H3 O16\n1.0\n4.874545 0.032141 -0.018617\n1.862644 7.374032 -0.064656\n0.235198 -0.026731 8.180973\nLi Cr P H O\n4 2 4 3 16\ndirect\n0.118849 0.323469 0.348479 Li\n0.390777 0.150697 0.876761 Li\n0.600721 0.839471 0.119096 Li\n0.888180 0.681960 0.639138 Li\n0.007171 0.500955 0.993990 Cr\n0.495246 0.003175 0.496162 Cr\n0.630207 0.239535 0.155301 P\n0.875961 0.254001 0.670670 P\n0.116135 0.744037 0.326348 P\n0.377149 0.767721 0.838889 P\n0.965404 0.010901 0.008996 H\n0.444674 0.512211 0.431750 H\n0.526937 0.498664 0.660392 H\n0.656039 0.144917 0.694582 O\n0.852045 0.348344 0.179099 O\n0.707924 0.452043 0.597171 O\n0.630597 0.660667 0.938112 O\n0.485908 0.816264 0.669570 O\n0.757185 0.052527 0.061278 O\n0.354384 0.839295 0.306495 O\n0.995080 0.697203 0.166127 O\n0.513638 0.189936 0.320561 O\n0.388771 0.340304 0.047140 O\n0.238508 0.547922 0.413029 O\n0.175947 0.642036 0.806477 O\n0.005040 0.299880 0.828772 O\n0.101340 0.178036 0.538137 O\n0.243905 0.942270 0.937664 O\n0.885172 0.839653 0.449700 O\n",
"nsites": 29,
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"elements": [
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],
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"density_atomic": 0.0987738352779454,
"volume": 293.60001986756134,
"volume_molar": 6.096898782004313,
"formula_full": "Li4 Cr2 P4 H3 O16",
"formula_reduced": "Li4Cr2P4H3O16",
"formula_anonymous": "A2B3C4D4E16",
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},
{
"id": "jvasp-112641",
"created_at": "2022-09-04T14:38:42.980896Z",
"updated_at": "2022-09-04T14:38:42.980924Z",
"structure_string": "Sr4 Mn2 Cu3 Se4 O4\n1.0\n9.428365 -0.026546 0.000000\n-7.664692 5.490653 0.000000\n-0.000000 -0.000000 5.741074\nSr Mn Cu Se O\n4 2 3 4 4\ndirect\n0.406302 0.096346 0.748847 Sr\n0.903653 0.593697 0.251152 Sr\n0.096346 0.406301 0.251152 Sr\n0.593698 0.903652 0.748847 Sr\n0.500000 -0.000000 0.250270 Mn\n-0.000000 0.500000 0.749729 Mn\n0.500000 0.499999 -0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.499999 0.500000 Cu\n0.165012 0.329059 0.753044 Se\n0.670940 0.834987 0.246956 Se\n0.329059 0.165012 0.246956 Se\n0.834988 0.670940 0.753044 Se\n0.751369 0.248630 0.500000 O\n0.248630 0.751369 0.500000 O\n0.749721 0.250278 -0.000000 O\n0.250278 0.749721 -0.000000 O\n",
"nsites": 17,
"nelements": 5,
"elements": [
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"Mn",
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-Mn-O-Se-Sr",
"density": 5.782206934343088,
"density_atomic": 0.05742562001170393,
"volume": 296.03511458013384,
"volume_molar": 10.486853705319378,
"formula_full": "Sr4 Mn2 Cu3 Se4 O4",
"formula_reduced": "Sr4Mn2Cu3(SeO)4",
"formula_anonymous": "A2B3C4D4E4",
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"spacegroup": 21
},
{
"id": "jvasp-48338",
"created_at": "2022-09-04T14:35:56.026218Z",
"updated_at": "2022-09-04T14:35:56.026251Z",
"structure_string": "Li2 Mn4 O5 F3\n1.0\n-4.364848 4.149258 0.048443\n4.364848 0.048443 4.149258\n4.380386 4.162279 0.035423\nLi Mn O F\n2 4 5 3\ndirect\n0.617803 0.250242 0.620839 Li\n0.128917 0.761358 0.620838 Li\n0.609868 0.250941 0.139191 Mn\n0.018360 0.000196 0.981444 Mn\n0.241636 0.482222 0.276142 Mn\n0.625303 0.751955 0.622741 Mn\n0.836996 0.216505 0.381540 O\n0.400075 0.248670 0.351257 O\n0.847238 0.716407 0.866091 O\n0.417502 0.286671 0.866091 O\n0.401956 0.781465 0.381540 O\n0.880991 0.723206 0.395802 F\n0.855273 0.255811 0.888915 F\n0.368074 0.774346 0.857579 F\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09270445839939809,
"volume": 151.01754804158264,
"volume_molar": 6.496063796689093,
"formula_full": "Li2 Mn4 O5 F3",
"formula_reduced": "Li2Mn4O5F3",
"formula_anonymous": "A2B3C4D5",
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},
{
"id": "jvasp-97492",
"created_at": "2022-09-04T14:36:14.903300Z",
"updated_at": "2022-09-04T14:36:14.903314Z",
"structure_string": "Cu8 H6 C4 N10\n1.0\n5.637945 0.000000 -0.000000\n-2.818972 4.882603 0.000000\n-0.000000 0.000000 10.938214\nCu H C N\n8 6 4 10\ndirect\n0.831788 0.663577 0.236312 Cu\n0.336422 0.168211 0.236312 Cu\n0.831788 0.168211 0.236312 Cu\n0.666666 0.333333 0.749527 Cu\n0.663577 0.831788 0.736312 Cu\n0.168211 0.336422 0.736312 Cu\n0.333333 0.666667 0.249527 Cu\n0.168211 0.831788 0.736312 Cu\n0.234949 0.469898 0.037079 H\n0.530101 0.765050 0.037079 H\n0.234949 0.765050 0.037079 H\n0.469898 0.234949 0.537079 H\n0.765050 0.234949 0.537079 H\n0.765050 0.530101 0.537079 H\n0.666666 0.333333 0.027307 C\n0.000000 0.000000 0.942103 C\n0.333333 0.666667 0.527307 C\n0.000000 0.000000 0.442103 C\n0.333333 0.666667 0.418897 N\n0.666666 0.333333 0.144854 N\n0.000000 0.000000 0.324502 N\n0.666666 0.333333 0.918896 N\n0.000000 0.000000 0.824502 N\n0.000000 0.000000 0.551319 N\n0.666666 0.333333 0.570518 N\n0.333333 0.666667 0.070518 N\n0.000000 0.000000 0.051319 N\n0.333333 0.666667 0.644854 N\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.09299066789431851,
"volume": 301.10548331388776,
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"formula_full": "Cu8 H6 C4 N10",
"formula_reduced": "Cu4H3C2N5",
"formula_anonymous": "A2B3C4D5",
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},
{
"id": "jvasp-56780",
"created_at": "2022-09-04T14:37:14.225012Z",
"updated_at": "2022-09-04T14:37:14.225039Z",
"structure_string": "Sr3 Li4 Ge2 N6\n1.0\n5.895132 -0.004691 -0.076474\n-2.682406 5.249506 -0.076474\n-0.008304 -0.013556 6.331062\nSr Li Ge N\n3 4 2 6\ndirect\n0.811061 0.188939 0.500001 Sr\n0.188939 0.811062 0.500001 Sr\n0.000000 0.000000 0.000000 Sr\n0.182621 0.543512 0.118158 Li\n0.817379 0.456488 0.881844 Li\n0.456488 0.817379 0.881844 Li\n0.543512 0.182621 0.118158 Li\n0.610948 0.610949 0.318630 Ge\n0.389051 0.389051 0.681371 Ge\n0.453990 0.139861 0.803361 N\n0.546010 0.860139 0.196640 N\n0.297020 0.297020 0.367574 N\n0.702980 0.702980 0.632427 N\n0.139862 0.453990 0.803361 N\n0.860138 0.546011 0.196640 N\n",
"nsites": 15,
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"elements": [
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"Li",
"Ge",
"N"
],
"chemical_system": "Ge-Li-N-Sr",
"density": 4.408806533153717,
"density_atomic": 0.07659606608392178,
"volume": 195.83251160138417,
"volume_molar": 7.862206334985789,
"formula_full": "Sr3 Li4 Ge2 N6",
"formula_reduced": "Sr3Li4(GeN3)2",
"formula_anonymous": "A2B3C4D6",
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"spacegroup": 12
},
{
"id": "jvasp-56743",
"created_at": "2022-09-04T14:38:34.461451Z",
"updated_at": "2022-09-04T14:38:34.461478Z",
"structure_string": "Li4 Ca3 Si2 N6\n1.0\n5.658706 -0.004433 -0.030909\n-2.693745 4.976416 -0.030909\n-0.008666 -0.014531 5.971305\nLi Ca Si N\n4 3 2 6\ndirect\n0.036335 0.683512 0.124957 Li\n0.683512 0.036336 0.124957 Li\n0.963664 0.316489 0.875043 Li\n0.316487 0.963665 0.875043 Li\n0.314887 0.685113 0.500000 Ca\n0.685112 0.314889 0.500000 Ca\n0.500000 0.500001 -0.000000 Ca\n0.882329 0.882330 0.670819 Si\n0.117671 0.117671 0.329181 Si\n0.363927 0.064004 0.208142 N\n0.805213 0.805214 0.366884 N\n0.194787 0.194787 0.633116 N\n0.636073 0.935998 0.791859 N\n0.935997 0.636075 0.791859 N\n0.064003 0.363927 0.208142 N\n",
"nsites": 15,
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],
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"density_atomic": 0.08924533822113101,
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"formula_full": "Li4 Ca3 Si2 N6",
"formula_reduced": "Li4Ca3(SiN3)2",
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"spacegroup": 12
},
{
"id": "jvasp-33862",
"created_at": "2022-09-04T14:37:07.115540Z",
"updated_at": "2022-09-04T14:37:07.115560Z",
"structure_string": "Pb6 I4 Cl8 O12\n1.0\n7.695913 3.715018 -0.044238\n-7.695913 3.715018 0.044238\n-5.541388 0.000000 10.586575\nPb I Cl O\n6 4 8 12\ndirect\n0.822440 0.822439 0.750001 Pb\n0.177564 0.177563 0.250000 Pb\n0.947550 0.341441 0.827865 Pb\n0.341441 0.947551 0.672134 Pb\n0.052449 0.658559 0.172136 Pb\n0.658558 0.052450 0.327865 Pb\n0.341930 0.234414 0.971278 I\n0.234414 0.341930 0.528723 I\n0.658071 0.765585 0.028722 I\n0.765586 0.658071 0.471277 I\n0.840153 0.254007 0.102058 Cl\n0.254006 0.840154 0.397942 Cl\n0.159847 0.745994 0.897942 Cl\n0.745994 0.159847 0.602056 Cl\n0.670247 0.426556 0.271265 Cl\n0.573445 0.329752 0.771265 Cl\n0.329752 0.573445 0.728736 Cl\n0.426556 0.670248 0.228735 Cl\n0.282226 0.365175 0.022580 O\n0.080184 0.090600 0.879092 O\n0.090600 0.080184 0.620907 O\n0.919816 0.909400 0.120907 O\n0.909399 0.919817 0.379093 O\n0.661173 0.961407 0.881525 O\n0.961405 0.661175 0.618474 O\n0.338825 0.038595 0.118474 O\n0.038594 0.338826 0.381525 O\n0.717774 0.634827 0.977420 O\n0.634827 0.717776 0.522580 O\n0.365174 0.282227 0.477420 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 6.125777239797166,
"density_atomic": 0.049707669144658635,
"volume": 603.528600640967,
"volume_molar": 12.115113952485764,
"formula_full": "Pb6 I4 Cl8 O12",
"formula_reduced": "Pb3I2(Cl2O3)2",
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"spacegroup": 15
},
{
"id": "jvasp-111969",
"created_at": "2022-09-04T14:38:42.717168Z",
"updated_at": "2022-09-04T14:38:42.717193Z",
"structure_string": "Li8 Ni6 O4 F12\n1.0\n5.021341 -0.008359 0.881867\n-1.561266 11.195563 -0.814004\n-0.000324 -0.008179 5.090821\nLi Ni O F\n8 6 4 12\ndirect\n0.016780 -0.001253 0.011968 Li\n0.516779 0.498747 0.011968 Li\n0.108230 0.126240 0.488011 Li\n0.608229 0.626240 0.488010 Li\n0.259238 0.247238 0.989078 Li\n0.759236 0.747237 0.989077 Li\n0.365747 0.377757 0.510929 Li\n0.865746 0.877757 0.510929 Li\n0.062505 0.562509 0.750001 Ni\n0.180509 0.682382 0.249194 Ni\n0.944487 0.442620 0.250811 Ni\n0.562506 0.062509 0.750002 Ni\n0.680513 0.182383 0.249195 Ni\n0.444485 0.942619 0.250811 Ni\n0.259927 0.534497 0.388908 O\n0.759931 0.034497 0.388911 O\n0.365067 0.090505 0.111096 O\n0.865069 0.590505 0.111096 O\n0.040223 0.279380 0.350553 F\n0.918565 0.150004 0.880410 F\n0.418563 0.650004 0.880409 F\n0.706446 0.474997 0.619595 F\n0.206445 0.974997 0.619597 F\n0.438295 0.217862 0.617586 F\n0.938293 0.717861 0.617585 F\n0.186705 0.407144 0.882416 F\n0.686704 0.907144 0.882417 F\n0.584776 0.345617 0.149450 F\n0.084776 0.845617 0.149451 F\n0.540221 0.779380 0.350553 F\n",
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],
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"density": 4.060846180181761,
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"volume": 286.10394662023526,
"volume_molar": 5.743194128461943,
"formula_full": "Li8 Ni6 O4 F12",
"formula_reduced": "Li4Ni3(OF3)2",
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{
"id": "jvasp-46889",
"created_at": "2022-09-04T14:38:09.141470Z",
"updated_at": "2022-09-04T14:38:09.141487Z",
"structure_string": "Li4 Ni3 O2 F6\n1.0\n5.099952 -0.004421 -0.004536\n-0.884988 -5.015197 0.004945\n-1.706288 0.270166 -5.596808\nLi Ni O F\n4 3 2 6\ndirect\n0.981899 0.261946 0.872488 Li\n0.018100 0.738053 0.127514 Li\n0.988041 0.239066 0.369444 Li\n0.011958 0.760933 0.630558 Li\n0.500000 -0.000000 0.000000 Ni\n0.501894 0.499189 0.239711 Ni\n0.498105 0.500811 0.760291 Ni\n0.725318 0.361026 0.055964 O\n0.274682 0.638973 0.944038 O\n0.231471 0.130506 0.174910 F\n0.779645 0.867525 0.310648 F\n0.760779 0.399583 0.566247 F\n0.239220 0.600417 0.433755 F\n0.768529 0.869494 0.825092 F\n0.220354 0.132475 0.689354 F\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.056476852988529,
"density_atomic": 0.10474417222352998,
"volume": 143.20605797513156,
"volume_molar": 5.749380258739752,
"formula_full": "Li4 Ni3 O2 F6",
"formula_reduced": "Li4Ni3(OF3)2",
"formula_anonymous": "A2B3C4D6",
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"spacegroup": 2
},
{
"id": "jvasp-48686",
"created_at": "2022-09-04T14:36:02.558638Z",
"updated_at": "2022-09-04T14:36:02.558664Z",
"structure_string": "Li4 Fe3 O2 F6\n1.0\n-5.034655 0.007208 0.012705\n0.949704 5.237709 -0.027736\n-0.111745 -1.747446 -5.551726\nLi Fe O F\n4 3 2 6\ndirect\n0.262627 0.972841 0.864224 Li\n0.758991 -0.002350 0.633848 Li\n0.241011 0.002350 0.366152 Li\n0.737375 0.027159 0.135777 Li\n0.499172 0.496436 0.784706 Fe\n0.500831 0.503564 0.215295 Fe\n0.000000 0.500000 0.000000 Fe\n0.641477 0.243626 0.933519 O\n0.358526 0.756375 0.066482 O\n0.132996 0.206678 0.684990 F\n0.875599 0.766002 0.820690 F\n0.597508 0.253251 0.435430 F\n0.402494 0.746749 0.564570 F\n0.124404 0.233998 0.179310 F\n0.867006 0.793322 0.315010 F\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.863988521783294,
"density_atomic": 0.10227198657394249,
"volume": 146.66772889128367,
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"formula_full": "Li4 Fe3 O2 F6",
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{
"id": "jvasp-46959",
"created_at": "2022-09-04T14:38:02.206860Z",
"updated_at": "2022-09-04T14:38:02.206880Z",
"structure_string": "Li4 Co3 O2 F6\n1.0\n-5.021002 -0.017938 0.001793\n0.896732 5.186222 -0.036170\n-0.072901 -1.767044 -5.509315\nLi Co O F\n4 3 2 6\ndirect\n0.256893 0.974251 0.866078 Li\n0.761007 -0.003277 0.633068 Li\n0.238993 0.003277 0.366933 Li\n0.743107 0.025750 0.133923 Li\n0.501617 0.495754 0.778912 Co\n0.498383 0.504246 0.221089 Co\n0.000000 0.500000 -0.000000 Co\n0.642269 0.254955 0.937170 O\n0.357731 0.745046 0.062831 O\n0.134084 0.207013 0.687748 F\n0.872105 0.771716 0.826577 F\n0.401265 0.744937 0.564562 F\n0.598735 0.255063 0.435439 F\n0.865916 0.792987 0.312254 F\n0.127895 0.228284 0.173424 F\n",
"nsites": 15,
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"elements": [
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],
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"density": 4.0510489494071455,
"density_atomic": 0.10438935325200867,
"volume": 143.692814762327,
"volume_molar": 5.768922377995594,
"formula_full": "Li4 Co3 O2 F6",
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"formula_anonymous": "A2B3C4D6",
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{
"id": "jvasp-98457",
"created_at": "2022-09-04T14:36:04.817514Z",
"updated_at": "2022-09-04T14:36:04.817541Z",
"structure_string": "Sm16 Si8 Se12 O28\n1.0\n10.126763 -0.011855 -4.582749\n-5.909419 9.210297 -1.949936\n-0.007606 0.011855 11.115433\nSm Si Se O\n16 8 12 28\ndirect\n0.010750 0.344063 0.333313 Sm\n0.989249 0.333313 0.822562 Sm\n0.095135 0.047568 0.297568 Sm\n0.250000 0.297568 0.702432 Sm\n0.250000 0.952433 0.047567 Sm\n0.904864 0.952433 0.702431 Sm\n0.750000 0.702432 0.297567 Sm\n0.749999 0.047568 0.952432 Sm\n0.404864 0.702433 0.952432 Sm\n0.010750 0.666688 0.177437 Sm\n0.489249 0.666688 0.655936 Sm\n0.489249 0.822563 0.333312 Sm\n0.989249 0.655937 0.666687 Sm\n0.510750 0.177438 0.666687 Sm\n0.510750 0.333313 0.344063 Sm\n0.595135 0.297567 0.047567 Sm\n0.125635 0.906887 0.532520 Si\n0.374365 0.467479 0.093114 Si\n0.625634 0.093114 0.218748 Si\n0.874365 0.093114 0.467479 Si\n0.874365 0.781252 0.906885 Si\n0.125635 0.218749 0.093114 Si\n0.374365 0.906887 0.781251 Si\n0.625634 0.532521 0.906885 Si\n0.645357 0.000000 0.645357 Se\n0.354642 0.354642 0.500000 Se\n0.145358 0.645358 -0.000000 Se\n0.145358 0.500000 0.645357 Se\n0.645357 0.645358 0.499999 Se\n0.854642 0.354642 -0.000000 Se\n0.854642 0.500000 0.354642 Se\n0.250000 0.625000 0.375000 Se\n0.750000 0.375000 0.624999 Se\n0.750000 0.875000 0.124999 Se\n0.354642 0.000000 0.354642 Se\n0.250000 0.125000 0.875000 Se\n0.978792 0.169095 0.647888 O\n0.521207 0.169095 0.190302 O\n0.521207 0.352112 0.830904 O\n0.978792 0.809697 0.830904 O\n0.478793 0.647888 0.169095 O\n0.478793 0.830905 0.809697 O\n0.021207 0.830905 0.352111 O\n0.770766 0.920230 0.431040 O\n0.250000 0.858063 0.608062 O\n0.750000 0.608063 0.858062 O\n0.750000 0.141937 0.391937 O\n0.021207 0.190303 0.169095 O\n0.729233 0.160274 0.149463 O\n0.489188 0.568959 0.839725 O\n0.010811 0.850537 0.079770 O\n0.989188 0.149463 0.920229 O\n0.510811 0.431041 0.160274 O\n0.510811 0.079770 0.850536 O\n0.989188 0.839726 0.568958 O\n0.770766 0.850537 0.839725 O\n0.229233 0.079770 0.568959 O\n0.270767 0.839726 0.850536 O\n0.270767 0.431042 0.920229 O\n0.229233 0.149463 0.160274 O\n0.010811 0.160275 0.431041 O\n0.489188 0.920230 0.149463 O\n0.729233 0.568959 0.079770 O\n0.250000 0.391938 0.141937 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sm",
"Si",
"Se",
"O"
],
"chemical_system": "O-Se-Si-Sm",
"density": 6.451709037865443,
"density_atomic": 0.06176430726287385,
"volume": 1036.1971636403346,
"volume_molar": 9.750195585241952,
"formula_full": "Sm16 Si8 Se12 O28",
"formula_reduced": "Sm4Si2Se3O7",
"formula_anonymous": "A2B3C4D7",
"energy_above_hull": 2.42034045625,
"spacegroup": 141
}
]
}