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{
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{
"id": "jvasp-47554",
"created_at": "2022-09-04T14:36:59.988701Z",
"updated_at": "2022-09-04T14:36:59.988730Z",
"structure_string": "Li4 Ti2 Co4 O12\n1.0\n4.934235 0.012740 0.000000\n2.465618 4.285066 0.000000\n0.000000 0.000000 9.904242\nLi Ti Co O\n4 2 4 12\ndirect\n0.500000 0.164922 0.750000 Li\n0.500000 0.335079 0.250000 Li\n0.500000 0.664922 0.750000 Li\n0.500000 0.835079 0.250000 Li\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.500001 0.500000 Ti\n0.329164 0.335418 0.000000 Co\n0.329164 0.835419 0.500000 Co\n0.670837 0.164582 0.500000 Co\n0.670836 0.664583 0.000000 Co\n0.654847 0.342586 0.893158 O\n0.654847 0.002566 0.106842 O\n0.345153 0.657415 0.106842 O\n0.345153 0.497434 0.606841 O\n0.345154 0.157414 0.393158 O\n-0.000000 0.159823 0.603499 O\n0.345153 0.997435 0.893158 O\n-0.000000 0.659823 0.896501 O\n-0.000000 0.340178 0.103499 O\n0.654847 0.502567 0.393158 O\n-0.000000 0.840178 0.396501 O\n0.654847 0.842587 0.606841 O\n",
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{
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"created_at": "2022-09-04T14:36:44.153734Z",
"updated_at": "2022-09-04T14:36:44.153747Z",
"structure_string": "Li4 Mn4 Co2 O12\n1.0\n4.907749 0.024417 0.000000\n-2.445209 4.255297 -0.000000\n-0.000000 0.000000 9.953150\nLi Mn Co O\n4 4 2 12\ndirect\n0.159068 0.659068 0.750000 Li\n0.340933 0.840934 0.250000 Li\n0.659068 0.159068 0.750000 Li\n0.840933 0.340933 0.250000 Li\n0.163438 0.836563 0.500000 Mn\n0.336563 0.663438 0.000000 Mn\n0.663438 0.336563 0.000000 Mn\n0.836563 0.163438 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.500001 0.500000 Co\n0.503027 0.162319 0.394287 O\n0.832421 0.832421 0.399562 O\n0.337682 0.996974 0.894287 O\n0.667581 0.667581 0.899562 O\n0.332420 0.332420 0.100438 O\n0.003027 0.662319 0.105713 O\n0.496974 0.837683 0.605713 O\n0.162319 0.503027 0.394287 O\n0.996974 0.337683 0.894287 O\n0.837682 0.496974 0.605713 O\n0.167580 0.167580 0.600438 O\n0.662319 0.003027 0.105713 O\n",
"nsites": 22,
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"formula_full": "Li4 Mn4 Co2 O12",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-51753",
"created_at": "2022-09-04T14:37:00.058693Z",
"updated_at": "2022-09-04T14:37:00.058721Z",
"structure_string": "Al4 Ge2 H4 O12\n1.0\n2.496927 4.245657 -0.977912\n-2.496927 4.245657 0.977912\n0.021409 0.000000 9.470470\nAl Ge H O\n4 2 4 12\ndirect\n0.469793 0.297909 0.914227 Al\n0.297909 0.469792 0.585773 Al\n0.530208 0.702091 0.085773 Al\n0.702092 0.530208 0.414227 Al\n0.027447 0.027446 0.750000 Ge\n0.972554 0.972554 0.250000 Ge\n0.920328 0.387266 0.947703 H\n0.387266 0.920328 0.552297 H\n0.079673 0.612735 0.052297 H\n0.612735 0.079672 0.447703 H\n0.484660 0.713078 0.541098 O\n0.713079 0.484660 0.958903 O\n0.356722 0.836549 0.237776 O\n0.836549 0.356722 0.262224 O\n0.643279 0.163452 0.762224 O\n0.069441 0.246557 0.588866 O\n0.753443 0.930560 0.088866 O\n0.930560 0.753443 0.411134 O\n0.246558 0.069441 0.911134 O\n0.286922 0.515341 0.041097 O\n0.163452 0.643279 0.737776 O\n0.515341 0.286922 0.458903 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Al4 Ge2 H4 O12",
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},
{
"id": "jvasp-29908",
"created_at": "2022-09-04T14:36:49.299623Z",
"updated_at": "2022-09-04T14:36:49.299646Z",
"structure_string": "Zr1 P2 H2 O6\n1.0\n5.461459 -0.000009 -0.000029\n-2.730737 4.729764 0.000084\n-0.000018 0.000066 5.390100\nZr P H O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.666669 0.333347 0.695685 P\n0.333330 0.666652 0.304314 P\n0.666664 0.333353 0.435592 H\n0.333336 0.666647 0.564407 H\n0.359966 0.141533 0.779696 O\n0.781572 0.640053 0.779682 O\n0.858479 0.218448 0.779678 O\n0.640033 0.858467 0.220303 O\n0.218427 0.359947 0.220317 O\n0.141521 0.781552 0.220321 O\n",
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"volume_molar": 7.622593769183689,
"formula_full": "Zr1 P2 H2 O6",
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{
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"created_at": "2022-09-04T14:36:54.565408Z",
"updated_at": "2022-09-04T14:36:54.565429Z",
"structure_string": "Mg2 H12 N4 Cl4\n1.0\n-4.060868 4.048053 3.746728\n4.060868 -4.048053 3.746728\n4.060868 4.048053 -3.746728\nMg H N Cl\n2 12 4 4\ndirect\n0.750000 0.745123 0.995122 Mg\n0.250000 0.254878 0.004878 Mg\n0.670116 0.437927 0.390543 H\n0.952617 0.562074 0.232189 H\n0.170117 0.779573 0.232190 H\n0.329884 0.562074 0.609457 H\n0.047383 0.437927 0.767811 H\n0.452617 0.220428 0.390543 H\n0.547383 0.779573 0.609457 H\n0.073243 0.847118 0.420360 H\n0.573242 0.152883 0.226124 H\n0.926757 0.152883 0.579640 H\n0.426758 0.847118 0.773875 H\n0.829883 0.220428 0.767810 H\n0.483880 0.734005 0.717884 N\n0.983880 0.265997 0.749875 N\n0.516119 0.265997 0.282116 N\n0.016120 0.734005 0.250125 N\n0.991615 0.207698 0.216082 Cl\n0.491615 0.275533 0.783917 Cl\n0.508385 0.724467 0.216083 Cl\n0.008385 0.792302 0.783917 Cl\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.08929876667875764,
"volume": 246.36398483690766,
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"formula_full": "Mg2 H12 N4 Cl4",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-11130",
"created_at": "2022-09-04T14:36:49.139881Z",
"updated_at": "2022-09-04T14:36:49.139901Z",
"structure_string": "Sr2 Mg1 B2 O6\n1.0\n5.178961 0.000000 0.000000\n-2.589481 3.989590 -2.181231\n0.000000 -0.014219 6.104801\nSr Mg B O\n2 1 2 6\ndirect\n0.709469 0.418939 0.182374 Sr\n0.290531 0.581061 0.817626 Sr\n0.500000 -0.000000 0.500000 Mg\n0.936875 0.873750 0.737063 B\n0.063125 0.126250 0.262937 B\n0.767771 0.535542 0.664023 O\n0.207495 0.952969 0.231241 O\n0.254526 0.047031 0.768759 O\n0.792505 0.047031 0.768759 O\n0.745474 0.952969 0.231241 O\n0.232229 0.464457 0.335977 O\n",
"nsites": 11,
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"elements": [
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],
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"density_atomic": 0.08731797532723433,
"volume": 125.97635204866137,
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"formula_full": "Sr2 Mg1 B2 O6",
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"formula_anonymous": "AB2C2D6",
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},
{
"id": "jvasp-42991",
"created_at": "2022-09-04T14:38:10.146805Z",
"updated_at": "2022-09-04T14:38:10.146833Z",
"structure_string": "Li4 Mn4 Cu2 O12\n1.0\n5.069466 -0.054229 -0.000000\n-2.594473 4.355585 0.000000\n0.000000 0.000000 10.119260\nLi Mn Cu O\n4 4 2 12\ndirect\n0.177006 0.677006 0.750000 Li\n0.322996 0.822996 0.250000 Li\n0.677006 0.177005 0.750000 Li\n0.822996 0.322995 0.250000 Li\n0.163544 0.836458 0.500000 Mn\n0.336457 0.663544 0.000000 Mn\n0.663544 0.336456 0.000000 Mn\n0.836458 0.163543 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500001 0.500000 0.500000 Cu\n0.506229 0.131558 0.392711 O\n0.840101 0.840100 0.405131 O\n0.368444 0.993772 0.892711 O\n0.659902 0.659901 0.905131 O\n0.340100 0.340100 0.094869 O\n0.006229 0.631558 0.107289 O\n0.493773 0.868443 0.607289 O\n0.131558 0.506229 0.392711 O\n0.993773 0.368442 0.892711 O\n0.868443 0.493772 0.607289 O\n0.159901 0.159901 0.594869 O\n0.631558 0.006228 0.107289 O\n",
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],
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"volume": 222.0144837920356,
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"formula_full": "Li4 Mn4 Cu2 O12",
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{
"id": "jvasp-44375",
"created_at": "2022-09-04T14:38:10.556725Z",
"updated_at": "2022-09-04T14:38:10.556760Z",
"structure_string": "Li4 Ni4 Sb2 O12\n1.0\n5.184858 0.050727 -0.000000\n-2.561721 4.508094 -0.000000\n0.000000 0.000000 9.871310\nLi Ni Sb O\n4 4 2 12\ndirect\n0.136231 0.636230 0.750000 Li\n0.363769 0.863769 0.250000 Li\n0.636231 0.136231 0.750000 Li\n0.863770 0.363770 0.250000 Li\n0.164834 0.835165 0.500000 Ni\n0.335166 0.664834 0.000000 Ni\n0.664835 0.335166 0.000000 Ni\n0.835166 0.164835 0.500000 Ni\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 Sb\n0.525681 0.180666 0.389118 O\n0.834876 0.834875 0.400467 O\n0.319334 0.974318 0.889118 O\n0.665125 0.665124 0.900467 O\n0.334876 0.334876 0.099532 O\n0.025681 0.680665 0.110882 O\n0.474319 0.819334 0.610882 O\n0.180666 0.525681 0.389118 O\n0.974320 0.319335 0.889118 O\n0.819335 0.474319 0.610882 O\n0.165125 0.165124 0.599533 O\n0.680666 0.025681 0.110882 O\n",
"nsites": 22,
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],
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"density_atomic": 0.09482225011408843,
"volume": 232.01305572827047,
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"formula_full": "Li4 Ni4 Sb2 O12",
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{
"id": "jvasp-12585",
"created_at": "2022-09-04T14:38:09.632134Z",
"updated_at": "2022-09-04T14:38:09.632160Z",
"structure_string": "Zr1 P2 H2 O6\n1.0\n2.751580 -4.765877 0.000000\n2.751580 4.765877 -0.000000\n-0.000000 -0.000000 5.333934\nZr P H O\n1 2 2 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.333333 0.666667 0.307288 P\n0.666667 0.333333 0.692711 P\n0.333333 0.666667 0.570402 H\n0.666667 0.333333 0.429597 H\n0.179689 0.820311 0.222638 O\n0.359379 0.179689 0.777362 O\n0.820311 0.640621 0.777362 O\n0.820311 0.179689 0.777362 O\n0.640621 0.820311 0.222638 O\n0.179689 0.359379 0.222638 O\n",
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"formula_full": "Zr1 P2 H2 O6",
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{
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"created_at": "2022-09-04T14:38:07.706079Z",
"updated_at": "2022-09-04T14:38:07.706108Z",
"structure_string": "Li4 Mn2 Si4 O12\n1.0\n-1.773814 1.582198 4.543495\n-7.532286 -0.360497 0.185043\n0.499184 -7.524367 -0.185044\nLi Mn Si O\n4 2 4 12\ndirect\n0.496756 0.795957 0.584946 Li\n0.250000 0.794785 0.794784 Li\n0.003246 0.584947 0.795958 Li\n0.750001 0.221340 0.221341 Li\n0.750001 0.960680 0.960680 Mn\n0.250000 0.184274 0.184274 Mn\n0.858210 0.777501 0.368567 Si\n0.353054 0.616120 0.198899 Si\n0.641791 0.368566 0.777501 Si\n0.146947 0.198899 0.616120 Si\n0.832807 0.217570 0.978015 O\n0.295112 0.363124 0.702477 O\n0.374194 0.400929 0.166419 O\n0.808319 0.276807 0.625440 O\n0.204889 0.702477 0.363124 O\n0.667194 0.978015 0.217570 O\n0.691682 0.625440 0.276807 O\n0.138648 0.752208 -0.003753 O\n0.878207 0.792528 0.585826 O\n0.125806 0.166419 0.400929 O\n0.621795 0.585825 0.792528 O\n0.361352 -0.003753 0.752207 O\n",
"nsites": 22,
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],
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"volume": 253.67611921827717,
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"formula_full": "Li4 Mn2 Si4 O12",
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},
{
"id": "jvasp-24279",
"created_at": "2022-09-04T14:38:18.091445Z",
"updated_at": "2022-09-04T14:38:18.091456Z",
"structure_string": "Ni4 Hg4 S2 F12\n1.0\n6.607200 0.000000 3.814668\n2.202399 6.229328 3.814668\n0.000000 0.000000 7.629338\nNi Hg S F\n4 4 2 12\ndirect\n-0.000000 -0.000000 0.500000 Ni\n0.500000 -0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.500000 -0.000000 0.500000 Hg\n0.500000 0.500000 0.500000 Hg\n0.625000 0.625000 0.625000 S\n0.375000 0.375000 0.375000 S\n0.312634 0.312635 0.937366 F\n0.937366 0.312635 0.312635 F\n0.937366 0.312635 0.937366 F\n0.312635 0.937366 0.312635 F\n0.062634 0.687366 0.062635 F\n0.062634 0.687366 0.687366 F\n0.687366 0.687366 0.062635 F\n0.687366 0.062635 0.687366 F\n0.312635 0.937366 0.937366 F\n0.687366 0.062635 0.062635 F\n0.062634 0.062635 0.687366 F\n0.937366 0.937366 0.312635 F\n",
"nsites": 22,
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],
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},
{
"id": "jvasp-44733",
"created_at": "2022-09-04T14:38:10.409339Z",
"updated_at": "2022-09-04T14:38:10.409370Z",
"structure_string": "Li4 V4 Co2 O12\n1.0\n5.025161 -0.060065 0.000000\n-2.577254 4.314349 -0.000000\n0.000000 -0.000000 10.115940\nLi V Co O\n4 4 2 12\ndirect\n0.174093 0.674093 0.750000 Li\n0.325908 0.825908 0.250000 Li\n0.674093 0.174093 0.750000 Li\n0.825908 0.325908 0.250000 Li\n0.151827 0.848174 0.500000 V\n0.348174 0.651827 0.000000 V\n0.651827 0.348174 0.000000 V\n0.848174 0.151827 0.500000 V\n0.000000 0.000000 0.000000 Co\n0.500001 0.500001 0.500000 Co\n0.503635 0.139518 0.393189 O\n0.852635 0.852635 0.386757 O\n0.360483 -0.003635 0.893189 O\n0.647367 0.647367 0.886757 O\n0.352634 0.352634 0.113243 O\n0.003636 0.639518 0.106811 O\n0.496366 0.860483 0.606811 O\n0.139518 0.503635 0.393189 O\n-0.003635 0.360482 0.893189 O\n0.860483 0.496366 0.606811 O\n0.147366 0.147366 0.613243 O\n0.639518 0.003636 0.106811 O\n",
"nsites": 22,
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"elements": [
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],
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"formula_full": "Li4 V4 Co2 O12",
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}
]
}