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{
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"results": [
{
"id": "jvasp-57852",
"created_at": "2022-09-04T14:37:15.858509Z",
"updated_at": "2022-09-04T14:37:15.858529Z",
"structure_string": "K2 Na2 S2 O8\n1.0\n2.798037 -4.846343 -0.000000\n2.798037 4.846343 0.000000\n0.000000 0.000000 7.159086\nK Na S O\n2 2 2 8\ndirect\n0.333334 0.666667 0.663776 K\n0.000000 0.000000 0.997096 K\n0.000000 0.000000 0.498401 Na\n0.666667 0.333334 0.299642 Na\n0.333334 0.666667 0.224350 S\n0.666667 0.333334 0.772350 S\n0.189106 0.378211 0.298494 O\n0.810686 0.621372 0.699206 O\n0.333334 0.666667 0.020161 O\n0.810685 0.189316 0.699206 O\n0.189106 0.810895 0.298494 O\n0.666667 0.333334 0.978127 O\n0.378629 0.189315 0.699206 O\n0.621790 0.810895 0.298494 O\n",
"nsites": 14,
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"density_atomic": 0.07210624158878727,
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{
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"updated_at": "2022-09-04T14:38:09.969991Z",
"structure_string": "Li2 Mn2 Ni2 O8\n1.0\n5.766875 0.000000 0.000000\n2.883437 4.952762 0.039649\n2.883437 1.688303 4.656292\nLi Mn Ni O\n2 2 2 8\ndirect\n0.122077 0.127923 0.127923 Li\n0.877923 0.872076 0.872077 Li\n0.500000 -0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000001 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.265205 0.263033 0.263033 O\n0.266392 0.256306 0.710910 O\n0.266392 0.710910 0.256306 O\n0.708729 0.263033 0.263033 O\n0.291272 0.736966 0.736967 O\n0.733608 0.743693 0.289090 O\n0.733609 0.289089 0.743693 O\n0.734796 0.736966 0.736967 O\n",
"nsites": 14,
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],
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"volume": 132.6067909895072,
"volume_molar": 5.704119721933657,
"formula_full": "Li2 Mn2 Ni2 O8",
"formula_reduced": "LiMnNiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-34795",
"created_at": "2022-09-04T14:37:11.455154Z",
"updated_at": "2022-09-04T14:37:11.455179Z",
"structure_string": "H16 N4 Cl4 O4\n1.0\n0.000000 6.851245 -0.012600\n6.007878 0.000000 0.000000\n0.000000 -3.975426 -6.501903\nH N Cl O\n16 4 4 4\ndirect\n0.260542 0.482766 0.319092 H\n0.076098 0.173765 0.131821 H\n0.923901 0.673765 0.368179 H\n0.076097 0.326235 0.631821 H\n0.214553 0.472337 0.861006 H\n0.785445 0.972337 0.638994 H\n0.785446 0.527663 0.138994 H\n0.214553 0.027663 0.361006 H\n0.923901 0.826235 0.868179 H\n0.628073 0.849742 0.728582 H\n0.628073 0.650259 0.228582 H\n0.371926 0.150259 0.271418 H\n0.260541 0.017234 0.819091 H\n0.739457 0.517234 0.680908 H\n0.739457 0.982766 0.180908 H\n0.371925 0.349742 0.771418 H\n0.223351 0.163544 0.278566 N\n0.776648 0.663545 0.221433 N\n0.776647 0.836456 0.721433 N\n0.223351 0.336456 0.778566 N\n0.739256 0.311052 0.891480 Cl\n0.260743 0.811052 0.608520 Cl\n0.260743 0.688948 0.108520 Cl\n0.739256 0.188948 0.391480 Cl\n0.762244 0.855558 0.106319 O\n0.237754 0.355558 0.393681 O\n0.762244 0.644442 0.606319 O\n0.237754 0.144442 0.893680 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O",
"density": 1.7227315733091328,
"density_atomic": 0.10450543310047324,
"volume": 267.9286537483687,
"volume_molar": 5.76251452324992,
"formula_full": "H16 N4 Cl4 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-97413",
"created_at": "2022-09-04T14:35:52.669428Z",
"updated_at": "2022-09-04T14:35:52.669458Z",
"structure_string": "Na6 Si6 B6 O24\n1.0\n8.068432 0.000000 0.000000\n-4.034216 6.987467 -0.000000\n-0.000000 0.000000 7.702520\nNa Si B O\n6 6 6 24\ndirect\n0.000000 0.000000 0.231101 Na\n0.333333 0.666667 0.266421 Na\n0.666667 0.333333 0.766421 Na\n0.666667 0.333333 0.197393 Na\n0.000000 0.000000 0.731101 Na\n0.333333 0.666667 0.697393 Na\n0.683580 0.660926 0.512394 Si\n0.339074 0.022655 0.512394 Si\n0.316420 0.339074 0.012394 Si\n0.022654 0.683580 0.012394 Si\n0.977345 0.316420 0.512394 Si\n0.660925 0.977346 0.012394 Si\n0.661674 0.981167 0.392866 B\n0.981167 0.319493 0.892866 B\n0.680507 0.661675 0.892866 B\n0.319492 0.338326 0.392866 B\n0.338325 0.018833 0.892866 B\n0.018833 0.680508 0.392866 B\n0.529647 0.074056 0.968322 O\n0.749228 0.888456 0.492740 O\n0.728178 0.631625 0.713309 O\n0.809722 0.599302 0.389196 O\n0.544408 0.470353 0.968322 O\n0.455592 0.529648 0.468322 O\n0.860772 0.749228 0.992740 O\n0.271821 0.368376 0.213309 O\n0.903445 0.271821 0.713309 O\n0.925944 0.455592 0.968322 O\n0.250772 0.111544 0.992740 O\n0.139228 0.250772 0.492740 O\n0.210420 0.809723 0.889196 O\n0.470352 0.925945 0.468322 O\n0.111544 0.860773 0.492740 O\n0.400698 0.210421 0.389196 O\n0.631624 0.903446 0.213309 O\n0.888455 0.139228 0.992740 O\n0.368375 0.096554 0.713309 O\n0.599301 0.789580 0.889196 O\n0.096554 0.728179 0.213309 O\n0.190277 0.400698 0.889196 O\n0.074055 0.544408 0.468322 O\n0.789579 0.190278 0.389196 O\n",
"nsites": 42,
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"elements": [
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"O"
],
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"density": 2.888209442500244,
"density_atomic": 0.09671805243048864,
"volume": 434.25192034532995,
"volume_molar": 6.226490927666392,
"formula_full": "Na6 Si6 B6 O24",
"formula_reduced": "NaSiBO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 173
},
{
"id": "jvasp-43052",
"created_at": "2022-09-04T14:38:05.554826Z",
"updated_at": "2022-09-04T14:38:05.554851Z",
"structure_string": "Li2 Fe2 P2 O8\n1.0\n4.939422 -0.171251 0.017274\n-1.049742 -5.030730 -0.128996\n-1.719636 0.161524 -5.674280\nLi Fe P O\n2 2 2 8\ndirect\n0.725411 0.688619 0.039841 Li\n0.274590 0.311381 -0.039840 Li\n0.012151 0.790319 0.623128 Fe\n-0.012152 0.209682 0.376873 Fe\n0.345815 0.808092 0.228402 P\n0.654184 0.191909 0.771599 P\n0.206347 0.631225 0.398868 O\n0.317107 0.147955 0.684183 O\n0.728638 0.326501 0.014956 O\n0.239555 0.076259 0.202212 O\n0.760445 0.923742 0.797789 O\n0.271363 0.673499 -0.014955 O\n0.682893 0.852045 0.315818 O\n0.793653 0.368776 0.601133 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.6913710008095473,
"density_atomic": 0.0986386235360449,
"volume": 141.93223200123091,
"volume_molar": 6.105256282088493,
"formula_full": "Li2 Fe2 P2 O8",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 2
},
{
"id": "jvasp-44426",
"created_at": "2022-09-04T14:38:20.408040Z",
"updated_at": "2022-09-04T14:38:20.408060Z",
"structure_string": "Li4 Al4 Fe4 O16\n1.0\n5.678600 0.000000 -0.000000\n-0.000000 5.678600 -0.000000\n-0.000000 -0.000000 7.939215\nLi Al Fe O\n4 4 4 16\ndirect\n0.000000 0.234182 0.000000 Li\n0.000000 0.765818 0.500000 Li\n0.234182 0.000000 0.250000 Li\n0.765818 0.000000 0.750000 Li\n0.253887 0.253887 0.625000 Al\n0.253887 0.746113 0.875001 Al\n0.746113 0.253887 0.375000 Al\n0.746113 0.746113 0.125000 Al\n0.760945 0.500000 0.750000 Fe\n0.500000 0.760945 0.500000 Fe\n0.500000 0.239055 0.000000 Fe\n0.239055 0.500000 0.250000 Fe\n0.731941 0.986194 0.490224 O\n0.731941 0.013806 0.009776 O\n0.733878 0.489403 0.988308 O\n0.733878 0.510597 0.511693 O\n0.510597 0.733878 0.738308 O\n0.510597 0.266122 0.761693 O\n0.489403 0.733878 0.261693 O\n0.013806 0.731941 0.240224 O\n0.266122 0.510597 0.488308 O\n0.266122 0.489403 0.011693 O\n0.268059 0.986194 0.509776 O\n0.268059 0.013806 0.990225 O\n0.986194 0.268059 0.740224 O\n0.013806 0.268059 0.259776 O\n0.489403 0.266122 0.238307 O\n0.986194 0.731941 0.759777 O\n",
"nsites": 28,
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],
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"formula_full": "Li4 Al4 Fe4 O16",
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},
{
"id": "jvasp-100631",
"created_at": "2022-09-04T14:36:39.051869Z",
"updated_at": "2022-09-04T14:36:39.051881Z",
"structure_string": "Zn1 In1 Ga1 O4\n1.0\n3.290529 0.003233 8.283759\n1.587662 2.882173 8.283759\n0.005466 0.003233 8.913373\nZn In Ga O\n1 1 1 4\ndirect\n0.219054 0.219053 0.219054 Zn\n0.003131 0.003131 0.003131 In\n0.787006 0.787001 0.787004 Ga\n0.295275 0.295273 0.295274 O\n0.711239 0.711235 0.711238 O\n0.120831 0.120830 0.120831 O\n0.863473 0.863468 0.863471 O\n",
"nsites": 7,
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],
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"volume": 84.31159271284204,
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"formula_full": "Zn1 In1 Ga1 O4",
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"spacegroup": 160
},
{
"id": "jvasp-113256",
"created_at": "2022-09-04T14:38:49.049209Z",
"updated_at": "2022-09-04T14:38:49.049223Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.988858 -0.000203 0.000054\n0.000490 11.390505 -0.003978\n-0.000064 0.002208 5.973821\nLi Mn P O\n4 4 4 16\ndirect\n0.992073 0.065314 0.220390 Li\n0.492177 0.434674 0.720459 Li\n0.992178 0.565321 0.279598 Li\n0.492071 0.934681 0.779549 Li\n0.987109 0.328996 0.965980 Mn\n0.487112 0.671002 0.034062 Mn\n0.487013 0.170999 0.465902 Mn\n0.987011 0.829000 0.534054 Mn\n0.497727 0.914969 0.263172 P\n0.997822 0.585026 0.763219 P\n0.497819 0.414976 0.236833 P\n0.997727 0.085033 0.736771 P\n0.390996 0.354540 0.019505 O\n0.890908 0.145460 0.519430 O\n0.411762 0.844282 0.051922 O\n0.911832 0.655711 0.551967 O\n0.411831 0.344292 0.448087 O\n0.911761 0.155721 0.948020 O\n0.807810 0.918531 0.277714 O\n0.883374 0.458748 0.741341 O\n0.807904 0.418534 0.222299 O\n0.307809 0.081467 0.722235 O\n0.883273 0.958755 0.758675 O\n0.383377 0.541256 0.258711 O\n0.891006 0.645459 0.980554 O\n0.383280 0.041248 0.241270 O\n0.307906 0.581463 0.777748 O\n0.390901 0.854540 0.480509 O\n",
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"formula_full": "Li4 Mn4 P4 O16",
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"spacegroup": 33
},
{
"id": "jvasp-57350",
"created_at": "2022-09-04T14:38:14.912086Z",
"updated_at": "2022-09-04T14:38:14.912104Z",
"structure_string": "Na2 Ni2 As2 O8\n1.0\n4.802576 -0.002176 7.991028\n2.214882 4.261342 7.991028\n-0.003585 -0.002176 9.323156\nNa Ni As O\n2 2 2 8\ndirect\n0.713130 0.713127 0.713129 Na\n0.286872 0.286871 0.286872 Na\n0.835578 0.835574 0.835576 Ni\n0.164425 0.164424 0.164424 Ni\n0.433890 0.433888 0.433889 As\n0.566113 0.566110 0.566112 As\n0.463728 0.783729 0.115572 O\n0.536274 0.216269 0.884429 O\n0.115572 0.463727 0.783730 O\n0.783731 0.115570 0.463728 O\n0.370603 0.370602 0.370603 O\n0.216271 0.884428 0.536273 O\n0.629399 0.629396 0.629398 O\n0.884430 0.536271 0.216271 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.073292917929206,
"volume": 191.01436258169815,
"volume_molar": 8.216538418919024,
"formula_full": "Na2 Ni2 As2 O8",
"formula_reduced": "NaNiAsO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
},
{
"id": "jvasp-119682",
"created_at": "2022-09-04T14:38:52.799609Z",
"updated_at": "2022-09-04T14:38:52.799629Z",
"structure_string": "Y2 Mg2 Ti2 S8\n1.0\n6.647544 0.000416 3.938287\n2.141239 6.118639 3.964786\n-0.011464 0.020991 7.598773\nY Mg Ti S\n2 2 2 8\ndirect\n0.500001 0.500001 0.499998 Y\n0.000002 0.499997 0.500001 Y\n0.878038 0.871957 0.871960 Mg\n0.121961 0.128045 0.128043 Mg\n0.500000 0.500003 0.999997 Ti\n0.500001 0.999997 0.500003 Ti\n0.723778 0.751889 0.751892 S\n0.267891 0.231238 0.732988 S\n0.267886 0.732991 0.231234 S\n0.727559 0.248109 0.248108 S\n0.732112 0.267011 0.768765 S\n0.272440 0.751892 0.751891 S\n0.276225 0.248110 0.248109 S\n0.732112 0.768761 0.267014 S\n",
"nsites": 14,
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],
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"density": 3.1101037155016797,
"density_atomic": 0.04531255641664523,
"volume": 308.96513256217884,
"volume_molar": 13.290225130153575,
"formula_full": "Y2 Mg2 Ti2 S8",
"formula_reduced": "YMgTiS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 1.94416611904762,
"spacegroup": 74
},
{
"id": "jvasp-112931",
"created_at": "2022-09-04T14:38:45.332325Z",
"updated_at": "2022-09-04T14:38:45.332355Z",
"structure_string": "Yb2 Mo2 Cl2 O8\n1.0\n6.418967 -0.058450 1.397892\n2.776737 5.787597 1.397892\n-0.002510 -0.001564 6.883566\nYb Mo Cl O\n2 2 2 8\ndirect\n0.720960 0.720960 0.138637 Yb\n0.279041 0.279042 0.861363 Yb\n0.647032 0.647032 0.720259 Mo\n0.352969 0.352969 0.279741 Mo\n0.022889 0.022889 0.132856 Cl\n0.977111 0.977112 0.867144 Cl\n0.495503 0.890916 0.853246 O\n0.514614 0.514614 0.250190 O\n0.890915 0.495504 0.853246 O\n0.485386 0.485387 0.749810 O\n0.504497 0.109085 0.146753 O\n0.109086 0.504497 0.146753 O\n0.727970 0.727970 0.466147 O\n0.272030 0.272031 0.533853 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.763394476079788,
"density_atomic": 0.05450166850470755,
"volume": 256.8728698423381,
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"formula_full": "Yb2 Mo2 Cl2 O8",
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"formula_anonymous": "ABCD4",
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{
"id": "jvasp-120745",
"created_at": "2022-09-04T14:38:49.124522Z",
"updated_at": "2022-09-04T14:38:49.124548Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.046477 -0.000201 -0.000105\n0.000269 8.115140 -2.609497\n0.000182 -0.006872 8.329274\nLi Co P O\n4 4 4 16\ndirect\n0.827841 0.986556 0.108771 Li\n0.172160 0.986556 0.608772 Li\n0.321691 0.497325 0.251024 Li\n0.678309 0.497326 0.751023 Li\n0.326885 0.247001 0.486482 Co\n0.176865 0.741581 0.847164 Co\n0.673114 0.247001 0.986482 Co\n0.823136 0.741581 0.347163 Co\n0.183591 0.369217 0.862967 P\n0.816408 0.369216 0.362966 P\n0.681994 0.864594 0.729114 P\n0.318007 0.864595 0.229115 P\n0.881168 0.394953 0.894354 O\n0.118831 0.394952 0.394354 O\n0.305179 0.519871 0.821328 O\n0.694821 0.519871 0.321327 O\n0.244893 0.216068 0.709844 O\n0.755107 0.216068 0.209844 O\n0.807457 0.710267 0.761814 O\n0.815063 0.897748 0.574812 O\n0.380443 0.836268 0.696325 O\n0.619559 0.836269 0.196325 O\n0.682761 0.345302 0.521792 O\n0.317238 0.345301 0.021793 O\n0.260462 0.012052 0.387994 O\n0.184938 0.897749 0.074813 O\n0.192545 0.710266 0.261815 O\n0.739538 0.012052 0.887993 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Co",
"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.1328667734545537,
"density_atomic": 0.08210730551303425,
"volume": 341.0171582789926,
"volume_molar": 7.334476174040332,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4207072000000003,
"spacegroup": 7
}
]
}