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{
"id": "jvasp-43012",
"created_at": "2022-09-04T14:38:15.986912Z",
"updated_at": "2022-09-04T14:38:15.986927Z",
"structure_string": "Li2 Cr2 Fe2 O8\n1.0\n5.671868 -0.000000 -0.000000\n2.835934 5.020256 -0.000451\n2.835934 1.672994 4.733292\nLi Cr Fe O\n2 2 2 8\ndirect\n0.123565 0.126435 0.126435 Li\n0.876434 0.873565 0.873565 Li\n0.500000 -0.000000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n-0.000001 0.500000 0.500000 Fe\n0.499999 0.500000 0.500000 Fe\n0.255730 0.265172 0.265172 O\n0.261096 0.266240 0.711567 O\n0.261096 0.711568 0.266240 O\n0.713925 0.265172 0.265172 O\n0.286074 0.734828 0.734828 O\n0.738903 0.733760 0.288432 O\n0.738903 0.288432 0.733760 O\n0.744269 0.734828 0.734828 O\n",
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{
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"updated_at": "2022-09-04T14:38:50.201003Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n4.668330 0.000000 2.028107\n-0.000000 6.159700 0.000000\n-0.003284 -0.000000 5.089843\nLi V Ni O\n2 2 2 8\ndirect\n0.335428 0.750000 0.335427 Li\n0.664573 0.250000 0.664572 Li\n0.352307 0.250000 0.352306 V\n0.647694 0.750000 0.647693 V\n0.000000 0.500000 -0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.234783 0.025708 0.234783 O\n0.234783 0.474292 0.234783 O\n0.765218 0.974292 0.765217 O\n0.765218 0.525708 0.765217 O\n0.731904 0.250000 0.233935 O\n0.766066 0.750000 0.268097 O\n0.233935 0.250000 0.731903 O\n0.268098 0.750000 0.766065 O\n",
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],
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"density_atomic": 0.09562706419761978,
"volume": 146.4020684674378,
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"formula_full": "Li2 V2 Ni2 O8",
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},
{
"id": "jvasp-101368",
"created_at": "2022-09-04T14:37:46.986544Z",
"updated_at": "2022-09-04T14:37:46.986578Z",
"structure_string": "K2 Al2 Si2 O8\n1.0\n5.180137 -0.000000 -0.000000\n-2.590068 4.486131 -0.000000\n-0.000000 0.000000 8.835129\nK Al Si O\n2 2 2 8\ndirect\n0.000000 0.000000 0.752241 K\n0.000000 0.000000 0.252241 K\n0.333333 0.666667 0.059350 Al\n0.666667 0.333333 0.559350 Al\n0.666667 0.333333 0.942054 Si\n0.333333 0.666667 0.442054 Si\n0.666667 0.333333 0.757308 O\n0.333333 0.666667 0.257308 O\n0.372794 0.387673 0.500016 O\n0.612327 0.985121 0.500016 O\n0.014878 0.627206 0.500016 O\n0.387673 0.372794 0.000016 O\n0.627206 0.014879 0.000016 O\n0.985122 0.612327 0.000016 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.06818705657055764,
"volume": 205.31755884657198,
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"spacegroup": 159
},
{
"id": "jvasp-47067",
"created_at": "2022-09-04T14:38:06.576860Z",
"updated_at": "2022-09-04T14:38:06.576878Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n4.385341 0.000000 0.000000\n-0.000000 4.807796 0.000000\n0.000000 0.000000 14.252796\nLi Mn P O\n4 4 4 16\ndirect\n0.000000 0.250000 0.248329 Li\n0.000000 0.750001 0.751671 Li\n0.500000 0.750001 0.251671 Li\n0.500000 0.250000 0.748329 Li\n0.000000 0.750001 0.073779 Mn\n0.000000 0.250000 0.926221 Mn\n0.500000 0.750001 0.573779 Mn\n0.500000 0.250000 0.426221 Mn\n0.500000 0.250000 0.114544 P\n0.500000 0.750001 0.885456 P\n0.000000 0.250000 0.614544 P\n0.000000 0.750001 0.385456 P\n0.265652 0.588817 0.945867 O\n0.265652 0.088816 0.054133 O\n0.234348 0.588817 0.445867 O\n0.234348 0.088816 0.554133 O\n0.315600 0.961543 0.824572 O\n0.315600 0.461543 0.175429 O\n0.684399 0.538458 0.824572 O\n0.815600 0.038458 0.675429 O\n0.765652 0.411184 0.554133 O\n0.765652 0.911185 0.445867 O\n0.734347 0.911185 0.945867 O\n0.734347 0.411184 0.054133 O\n0.184399 0.961543 0.324571 O\n0.815600 0.538458 0.324571 O\n0.684399 0.038458 0.175429 O\n0.184399 0.461543 0.675429 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.0931769651598016,
"volume": 300.50345546218495,
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"formula_full": "Li4 Mn4 P4 O16",
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},
{
"id": "jvasp-43510",
"created_at": "2022-09-04T14:37:16.818051Z",
"updated_at": "2022-09-04T14:37:16.818071Z",
"structure_string": "Li2 Co2 Ni2 O8\n1.0\n5.700810 0.000000 -0.000000\n2.850405 4.908301 -0.000263\n2.850405 1.635852 4.627678\nLi Co Ni O\n2 2 2 8\ndirect\n0.121159 0.128840 0.128841 Li\n0.878839 0.871159 0.871160 Li\n0.500000 -0.000000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n-0.000001 0.499999 0.500001 Ni\n0.499999 0.499999 0.500001 Ni\n0.265327 0.263567 0.263567 O\n0.263564 0.263340 0.709528 O\n0.263564 0.709527 0.263341 O\n0.707538 0.263567 0.263567 O\n0.292460 0.736432 0.736434 O\n0.736434 0.736659 0.290473 O\n0.736434 0.290472 0.736660 O\n0.734671 0.736432 0.736434 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density_atomic": 0.10811573933628502,
"volume": 129.49085938777299,
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"formula_full": "Li2 Co2 Ni2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-103508",
"created_at": "2022-09-04T14:36:33.615696Z",
"updated_at": "2022-09-04T14:36:33.615734Z",
"structure_string": "Ca1 Nd1 Al1 O4\n1.0\n3.555343 0.006695 -5.615546\n-0.293264 3.543233 -5.615546\n-0.006152 -0.006695 6.646411\nCa Nd Al O\n1 1 1 4\ndirect\n0.642339 0.642338 -0.000002 Ca\n0.357368 0.357367 -0.000001 Nd\n0.009467 0.009467 -0.000000 Al\n0.830953 0.830951 -0.000002 O\n0.165584 0.165583 -0.000000 O\n0.497146 0.997144 0.499999 O\n0.997145 0.497144 0.499998 O\n",
"nsites": 7,
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],
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"density_atomic": 0.08385871194235137,
"volume": 83.47373621493432,
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"formula_full": "Ca1 Nd1 Al1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 107
},
{
"id": "jvasp-117445",
"created_at": "2022-09-04T14:38:27.510073Z",
"updated_at": "2022-09-04T14:38:27.510091Z",
"structure_string": "Li4 V4 O4 F16\n1.0\n5.071488 0.019780 -0.133363\n-0.204619 6.961758 -2.783560\n-0.166650 -0.080659 9.541291\nLi V O F\n4 4 4 16\ndirect\n0.056761 0.611565 0.373957 Li\n0.292330 0.645725 0.764151 Li\n0.016824 0.101269 0.383104 Li\n0.511428 0.145031 0.890676 Li\n0.560037 0.942276 0.496471 V\n0.534777 0.455176 0.477949 V\n0.956400 0.559177 0.004870 V\n0.012362 0.054225 0.006451 V\n0.811259 0.363600 0.410190 O\n0.151700 0.247347 0.001494 O\n0.835030 0.756239 0.002733 O\n0.670229 0.734786 0.490472 O\n0.688531 0.379460 0.914943 F\n0.136639 0.057630 0.189078 F\n0.362283 0.243622 0.484456 F\n0.113049 0.468662 0.820801 F\n0.701693 0.144018 0.086330 F\n0.629519 0.549363 0.678333 F\n0.363547 0.447357 0.305901 F\n0.226432 0.872084 0.404369 F\n0.279293 0.892191 0.909072 F\n0.862379 0.558454 0.189230 F\n0.822875 0.964384 0.824797 F\n0.277893 0.638867 0.090437 F\n0.834586 0.109386 0.579852 F\n0.666311 0.949180 0.320303 F\n0.216403 0.617893 0.563591 F\n0.400740 0.042695 0.673508 F\n",
"nsites": 28,
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],
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"volume": 335.62154564151575,
"volume_molar": 7.218429249792758,
"formula_full": "Li4 V4 O4 F16",
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},
{
"id": "jvasp-100366",
"created_at": "2022-09-04T14:36:33.615464Z",
"updated_at": "2022-09-04T14:36:33.615490Z",
"structure_string": "Na1 Y1 Zr1 S4\n1.0\n3.849916 0.000000 0.000000\n0.000000 6.275926 2.003164\n0.000000 0.038019 6.901029\nNa Y Zr S\n1 1 1 4\ndirect\n0.000000 0.500000 0.500000 Na\n0.500001 0.500000 -0.000000 Y\n0.000000 0.000000 0.000000 Zr\n0.500001 0.776216 0.224873 S\n0.000000 0.243469 0.223853 S\n0.500001 0.223785 0.775127 S\n0.000000 0.756532 0.776146 S\n",
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],
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"density_atomic": 0.04205517737283961,
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"formula_full": "Na1 Y1 Zr1 S4",
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"spacegroup": 10
},
{
"id": "jvasp-42723",
"created_at": "2022-09-04T14:38:12.172762Z",
"updated_at": "2022-09-04T14:38:12.172778Z",
"structure_string": "Li4 Fe4 P4 O16\n1.0\n4.924124 -0.001429 -0.000317\n0.002010 6.089062 -0.000039\n0.000740 0.000180 9.391747\nLi Fe P O\n4 4 4 16\ndirect\n0.477433 0.249982 0.167508 Li\n0.977433 0.749966 0.332492 Li\n0.022566 0.250033 0.667508 Li\n0.522566 0.750018 0.832492 Li\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.529719 0.250015 0.822068 P\n0.029720 0.750024 0.677933 P\n0.970279 0.249976 0.322067 P\n0.470280 0.749984 0.177932 P\n0.219618 0.250025 0.855460 O\n0.098500 0.750007 0.841998 O\n0.598499 0.250005 0.658001 O\n0.719619 0.750025 0.644539 O\n0.160946 0.541296 0.615132 O\n0.160944 0.958754 0.615143 O\n0.839056 0.041245 0.384857 O\n0.339056 0.541259 0.115141 O\n0.280380 0.249975 0.355461 O\n0.401501 0.749994 0.341999 O\n0.901500 0.249992 0.158001 O\n0.780382 0.749975 0.144540 O\n0.660943 0.458741 0.884858 O\n0.339055 0.958715 0.115133 O\n0.839053 0.458703 0.384868 O\n0.660944 0.041285 0.884866 O\n",
"nsites": 28,
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"formula_full": "Li4 Fe4 P4 O16",
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"spacegroup": 62
},
{
"id": "jvasp-117240",
"created_at": "2022-09-04T14:38:49.871465Z",
"updated_at": "2022-09-04T14:38:49.871494Z",
"structure_string": "Mg2 Ga2 Mo2 S8\n1.0\n6.396804 0.000128 3.668107\n2.010174 5.938516 3.906019\n0.017665 0.303875 7.380215\nMg Ga Mo S\n2 2 2 8\ndirect\n0.861795 0.888204 0.888185 Mg\n0.109670 0.140287 0.140294 Mg\n0.504052 0.486924 0.486924 Ga\n0.022137 0.486917 0.486917 Ga\n0.497546 0.551992 -0.047083 Mo\n0.497548 -0.047087 0.551998 Mo\n0.780852 0.729821 0.729841 S\n0.273916 0.222548 0.729648 S\n0.273883 0.729651 0.222571 S\n0.707834 0.261726 0.261742 S\n0.721310 0.298212 0.759198 S\n0.259483 0.729861 0.729829 S\n0.268680 0.261733 0.261722 S\n0.721291 0.759219 0.298213 S\n",
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],
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"volume": 274.61739770275386,
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"formula_full": "Mg2 Ga2 Mo2 S8",
"formula_reduced": "MgGaMoS4",
"formula_anonymous": "ABCD4",
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"spacegroup": 44
},
{
"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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"density_atomic": 0.07826293348905641,
"volume": 357.76834258219145,
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"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 7
},
{
"id": "jvasp-86029",
"created_at": "2022-09-04T14:38:11.988557Z",
"updated_at": "2022-09-04T14:38:11.988580Z",
"structure_string": "Na2 Ca2 V2 O8\n1.0\n5.528233 0.017025 -0.000000\n-2.348746 5.004502 0.000000\n-0.000000 0.000000 7.130291\nNa Ca V O\n2 2 2 8\ndirect\n0.499999 0.499999 0.000000 Na\n0.499999 0.499999 0.500000 Na\n0.819206 0.180792 0.250000 Ca\n0.180792 0.819207 0.750000 Ca\n0.144891 0.855108 0.250000 V\n0.855107 0.144891 0.750000 V\n0.258839 0.199850 0.250000 O\n0.252518 0.747481 0.053675 O\n0.800149 0.741160 0.250000 O\n0.747480 0.252518 0.553675 O\n0.199849 0.258839 0.750000 O\n0.252518 0.747481 0.446325 O\n0.747480 0.252518 0.946325 O\n0.741159 0.800149 0.750000 O\n",
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],
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"volume": 197.5521312628292,
"volume_molar": 8.497762442162529,
"formula_full": "Na2 Ca2 V2 O8",
"formula_reduced": "NaCaVO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
}
]
}