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{
"id": "jvasp-112864",
"created_at": "2022-09-04T14:38:44.011549Z",
"updated_at": "2022-09-04T14:38:44.011561Z",
"structure_string": "Na4 Fe4 B4 O12\n1.0\n4.943602 -0.000216 0.958308\n0.000373 8.950508 0.000832\n0.019209 -0.000926 5.546486\nNa Fe B O\n4 4 4 12\ndirect\n-0.000008 0.335241 0.749958 Na\n0.500003 0.835222 0.750022 Na\n0.499994 0.164755 0.249985 Na\n0.000011 0.664781 0.250038 Na\n0.500010 0.499998 0.499974 Fe\n0.499997 0.499998 0.000021 Fe\n-0.000011 0.000001 0.500027 Fe\n0.000002 0.000002 0.999979 Fe\n0.000001 0.331660 0.249964 B\n0.500001 0.831674 0.250030 B\n0.499991 0.168338 0.749974 B\n0.000005 0.668326 0.750034 B\n0.214759 0.407694 0.314696 O\n0.500012 0.323278 0.749919 O\n-0.000031 0.823270 0.750021 O\n0.000028 0.176718 0.249982 O\n0.499998 0.676732 0.250075 O\n0.285204 0.092321 0.685263 O\n0.785244 0.592294 0.685305 O\n0.714748 0.092327 0.814740 O\n0.214807 0.592336 0.814768 O\n0.785209 0.407657 0.185222 O\n0.285229 0.907676 0.185274 O\n0.714787 0.907693 0.314741 O\n",
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{
"id": "jvasp-52311",
"created_at": "2022-09-04T14:37:08.026935Z",
"updated_at": "2022-09-04T14:37:08.026962Z",
"structure_string": "Li2 Cu2 B2 O6\n1.0\n5.227227 -0.026754 -0.040890\n-2.589220 4.543112 0.027811\n-2.359231 -1.388093 4.772776\nLi Cu B O\n2 2 2 6\ndirect\n0.469038 0.394955 0.708686 Li\n0.530964 0.605046 0.291315 Li\n0.153884 0.774754 0.742994 Cu\n0.846118 0.225247 0.257007 Cu\n0.826121 0.083845 0.749012 B\n0.173881 0.916156 0.250989 B\n0.047991 0.315840 0.679457 O\n0.642670 0.140546 0.841094 O\n0.764727 0.795410 0.709265 O\n0.235275 0.204591 0.290736 O\n0.357332 0.859455 0.158907 O\n0.952011 0.684162 0.320544 O\n",
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"spacegroup": 2
},
{
"id": "jvasp-28844",
"created_at": "2022-09-04T14:37:05.999295Z",
"updated_at": "2022-09-04T14:37:05.999333Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290967 0.000005 -0.000013\n-1.645479 2.850052 0.000269\n-0.000148 0.003287 35.212271\nMo W Se S\n2 2 6 2\ndirect\n0.333321 0.666641 0.094282 Mo\n0.666686 0.333371 0.282055 Mo\n0.333316 0.666631 0.470941 W\n0.666677 0.333359 0.655642 W\n0.333214 0.666428 0.329902 Se\n0.666667 0.333347 0.046490 Se\n0.666636 0.333278 0.422766 Se\n0.666631 0.333251 0.142165 Se\n0.666666 0.333324 0.519113 Se\n0.333480 0.666959 0.234159 Se\n0.333321 0.666635 0.699419 S\n0.333380 0.666764 0.611813 S\n",
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"elements": [
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"density_atomic": 0.03633377495127857,
"volume": 330.2712150359077,
"volume_molar": 16.574497882687204,
"formula_full": "Mo2 W2 Se6 S2",
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"formula_anonymous": "ABCD3",
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{
"id": "jvasp-57256",
"created_at": "2022-09-04T14:37:17.058520Z",
"updated_at": "2022-09-04T14:37:17.058544Z",
"structure_string": "K4 Li4 C4 O12\n1.0\n0.000000 6.469328 -0.091322\n7.066934 0.000000 0.000000\n0.000000 -3.625016 -6.573341\nK Li C O\n4 4 4 12\ndirect\n0.176683 0.644168 0.340158 K\n0.823317 0.144169 0.159842 K\n0.823316 0.355831 0.659842 K\n0.176683 0.855831 0.840158 K\n0.397166 0.432105 0.794831 Li\n0.602834 0.567894 0.205169 Li\n0.602833 0.932105 0.705169 Li\n0.397166 0.067895 0.294831 Li\n0.709683 0.834049 0.417294 C\n0.290316 0.165950 0.582706 C\n0.290317 0.334049 0.082706 C\n0.709683 0.665950 0.917294 C\n0.746835 0.979921 0.533671 O\n0.475456 0.336104 0.262449 O\n0.524543 0.663895 0.737551 O\n0.253164 0.479922 0.966329 O\n0.475456 0.163896 0.762449 O\n0.524543 0.836104 0.237551 O\n0.156171 0.312173 0.528884 O\n0.156171 0.187827 0.028884 O\n0.253165 0.020078 0.466329 O\n0.746835 0.520078 0.033671 O\n0.843828 0.812173 0.971115 O\n0.843828 0.687827 0.471115 O\n",
"nsites": 24,
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"elements": [
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},
{
"id": "jvasp-57838",
"created_at": "2022-09-04T14:37:19.440679Z",
"updated_at": "2022-09-04T14:37:19.440705Z",
"structure_string": "Ho4 Se4 O12 F4\n1.0\n0.000000 6.602497 0.030501\n6.866468 0.000000 0.000000\n0.000000 -1.104126 -7.070181\nHo Se O F\n4 4 12 4\ndirect\n0.137752 0.140663 0.823854 Ho\n0.862248 0.859337 0.176146 Ho\n0.862247 0.640664 0.676146 Ho\n0.137753 0.359337 0.323854 Ho\n0.643750 0.383298 0.208626 Se\n0.356250 0.616703 0.791374 Se\n0.356251 0.883298 0.291374 Se\n0.643749 0.116702 0.708626 Se\n0.824868 0.535200 0.352383 O\n0.824868 0.964800 0.852383 O\n0.175132 0.035200 0.147617 O\n0.823049 0.304348 0.716695 O\n0.514535 0.811921 0.136886 O\n0.514534 0.688080 0.636886 O\n0.485465 0.311921 0.363114 O\n0.823049 0.195652 0.216695 O\n0.175132 0.464800 0.647617 O\n0.485465 0.188079 0.863114 O\n0.176951 0.695652 0.283305 O\n0.176951 0.804348 0.783305 O\n0.169203 0.110583 0.523331 F\n0.830797 0.610583 0.976669 F\n0.169203 0.389417 0.023331 F\n0.830797 0.889417 0.476669 F\n",
"nsites": 24,
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"elements": [
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],
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"density": 6.4469280661020045,
"density_atomic": 0.0749294461744238,
"volume": 320.3013131063564,
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"formula_full": "Ho4 Se4 O12 F4",
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"spacegroup": 14
},
{
"id": "jvasp-10077",
"created_at": "2022-09-04T14:38:06.665944Z",
"updated_at": "2022-09-04T14:38:06.665963Z",
"structure_string": "Zr2 Tl2 Cu2 S6\n1.0\n3.735856 0.000000 0.000000\n-1.867928 7.048835 0.000000\n0.000000 -0.000000 9.814151\nZr Tl Cu S\n2 2 2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.255911 0.511824 0.250000 Tl\n0.744089 0.488176 0.750000 Tl\n0.460412 0.920825 0.750000 Cu\n0.539588 0.079175 0.250000 Cu\n0.376127 0.752253 0.549088 S\n0.623874 0.247746 0.450912 S\n0.623874 0.247746 0.049088 S\n0.061687 0.123374 0.750000 S\n0.938314 0.876625 0.250000 S\n0.376127 0.752253 0.950912 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density_atomic": 0.0464323899221221,
"volume": 258.4402831757484,
"volume_molar": 12.969698027821806,
"formula_full": "Zr2 Tl2 Cu2 S6",
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"spacegroup": 63
},
{
"id": "jvasp-25637",
"created_at": "2022-09-04T14:37:42.519978Z",
"updated_at": "2022-09-04T14:37:42.519991Z",
"structure_string": "Tm4 Se4 O12 F4\n1.0\n0.000000 6.549535 0.020355\n6.832595 0.000000 0.000000\n0.000000 -1.051965 -7.000321\nTm Se O F\n4 4 12 4\ndirect\n0.864015 0.858424 0.175138 Tm\n0.135987 0.141577 0.824862 Tm\n0.864015 0.641577 0.675138 Tm\n0.135986 0.358423 0.324862 Tm\n0.356562 0.882153 0.291985 Se\n0.356562 0.617848 0.791985 Se\n0.643440 0.117848 0.708016 Se\n0.643440 0.382153 0.208016 Se\n0.176435 0.806930 0.782336 O\n0.481409 0.311942 0.363621 O\n0.481409 0.188059 0.863621 O\n0.826107 0.966463 0.852978 O\n0.518593 0.688059 0.636379 O\n0.176435 0.693071 0.282336 O\n0.823567 0.306930 0.717665 O\n0.518593 0.811942 0.136379 O\n0.823566 0.193070 0.217665 O\n0.826106 0.533538 0.352978 O\n0.173895 0.466462 0.647022 O\n0.173895 0.033538 0.147022 O\n0.166229 0.113457 0.524874 F\n0.833773 0.613457 0.975126 F\n0.166229 0.386543 0.024874 F\n0.833772 0.886544 0.475126 F\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.07664785685568512,
"volume": 313.12030087400774,
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},
{
"id": "jvasp-29467",
"created_at": "2022-09-04T14:37:56.848001Z",
"updated_at": "2022-09-04T14:37:56.848031Z",
"structure_string": "Bi4 Te4 I4 O12\n1.0\n7.100558 0.000000 0.000000\n0.000000 7.809202 -2.012399\n0.000000 0.032756 9.144858\nBi Te I O\n4 4 4 12\ndirect\n0.133426 0.672709 0.405855 Bi\n0.866574 0.327291 0.594146 Bi\n0.633426 0.827291 0.594145 Bi\n0.366574 0.172710 0.405855 Bi\n0.820261 0.993294 0.261175 Te\n0.179739 0.006706 0.738825 Te\n0.679739 0.493295 0.261175 Te\n0.320261 0.506706 0.738825 Te\n0.659710 0.145802 0.869862 I\n0.840291 0.645802 0.869862 I\n0.340290 0.854198 0.130138 I\n0.159710 0.354198 0.130138 I\n0.879710 0.770782 0.287116 O\n0.506705 0.375001 0.611034 O\n0.651691 0.031341 0.434773 O\n0.151690 0.468660 0.565227 O\n0.120290 0.229218 0.712885 O\n0.006705 0.124999 0.388967 O\n0.348310 0.968659 0.565227 O\n0.993296 0.875001 0.611034 O\n0.620290 0.270782 0.287116 O\n0.848310 0.531341 0.434773 O\n0.493296 0.624999 0.388966 O\n0.379710 0.729218 0.712884 O\n",
"nsites": 24,
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],
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"density_atomic": 0.04728620409599145,
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"formula_full": "Bi4 Te4 I4 O12",
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{
"id": "jvasp-52844",
"created_at": "2022-09-04T14:37:09.659047Z",
"updated_at": "2022-09-04T14:37:09.659066Z",
"structure_string": "Na4 H4 C4 O12\n1.0\n0.000000 3.422984 -0.023299\n9.739693 0.000000 0.000000\n0.000000 -2.915614 -7.427077\nNa H C O\n4 4 4 12\ndirect\n0.424830 0.504096 0.212751 Na\n0.575169 0.004096 0.287249 Na\n0.575170 0.495904 0.787249 Na\n0.424831 0.995904 0.712751 Na\n0.694399 0.741426 0.654375 H\n0.305602 0.241426 0.845626 H\n0.305601 0.258574 0.345625 H\n0.694398 0.758574 0.154375 H\n0.784184 0.261687 0.573322 C\n0.215817 0.761687 0.926679 C\n0.215817 0.738312 0.426679 C\n0.784183 0.238312 0.073321 C\n0.500295 0.328631 0.435335 O\n0.194922 0.868026 0.431235 O\n0.805077 0.368026 0.068766 O\n0.805078 0.131974 0.568766 O\n0.194923 0.631974 0.931235 O\n0.988179 0.662765 0.297026 O\n0.011821 0.162765 0.202975 O\n0.011821 0.337235 0.702975 O\n0.988180 0.837235 0.797026 O\n0.499705 0.671369 0.564666 O\n0.500296 0.171369 0.935335 O\n0.499704 0.828631 0.064665 O\n",
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],
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"formula_full": "Na4 H4 C4 O12",
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"spacegroup": 14
},
{
"id": "jvasp-100667",
"created_at": "2022-09-04T14:36:37.843435Z",
"updated_at": "2022-09-04T14:36:37.843461Z",
"structure_string": "Ag1 Bi1 Pb1 S3\n1.0\n5.263973 -0.007006 -4.689231\n-0.535504 3.868766 -5.868921\n0.006692 0.007006 7.049698\nAg Bi Pb S\n1 1 1 3\ndirect\n0.005322 0.005322 0.000000 Ag\n0.331753 0.331753 0.000000 Bi\n0.668852 0.668852 0.000000 Pb\n0.842153 0.342153 0.500000 S\n0.488543 0.988544 0.500001 S\n0.163377 0.663378 0.500001 S\n",
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],
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"density_atomic": 0.041696512443188345,
"volume": 143.896926827514,
"volume_molar": 14.442792471445161,
"formula_full": "Ag1 Bi1 Pb1 S3",
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"formula_anonymous": "ABCD3",
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"spacegroup": 44
},
{
"id": "jvasp-46292",
"created_at": "2022-09-04T14:38:11.876647Z",
"updated_at": "2022-09-04T14:38:11.876677Z",
"structure_string": "Li2 Mn2 B2 O6\n1.0\n5.161043 -0.003019 -0.028621\n-2.539287 4.535444 0.015874\n-2.391102 -1.364656 5.267420\nLi Mn B O\n2 2 2 6\ndirect\n0.445351 0.376928 0.680356 Li\n0.554647 0.623070 0.319644 Li\n0.160716 0.747990 0.763994 Mn\n0.839282 0.252008 0.236006 Mn\n0.813763 0.075102 0.739883 B\n0.186235 0.924896 0.260116 B\n0.047997 0.311501 0.686783 O\n0.620447 0.127054 0.821647 O\n0.759997 0.787578 0.702415 O\n0.240001 0.212420 0.297584 O\n0.379551 0.872944 0.178353 O\n0.952001 0.688497 0.313216 O\n",
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],
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"volume": 122.95974357976299,
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"formula_full": "Li2 Mn2 B2 O6",
"formula_reduced": "LiMnBO3",
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},
{
"id": "jvasp-10669",
"created_at": "2022-09-04T14:37:17.305324Z",
"updated_at": "2022-09-04T14:37:17.305353Z",
"structure_string": "Ba2 Y2 Cu2 Te6\n1.0\n4.437290 0.000000 -0.000000\n-2.218646 7.435869 -0.000000\n0.000000 -0.000000 11.386429\nBa Y Cu Te\n2 2 2 6\ndirect\n0.249611 0.499224 0.250000 Ba\n0.750388 0.500776 0.750000 Ba\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.466372 0.932745 0.750000 Cu\n0.533627 0.067255 0.250000 Cu\n0.362176 0.724354 0.940915 Te\n0.929320 0.858641 0.250000 Te\n0.637823 0.275646 0.440915 Te\n0.637823 0.275646 0.059085 Te\n0.362176 0.724354 0.559085 Te\n0.070679 0.141359 0.750000 Te\n",
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],
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"volume": 375.6964449679134,
"volume_molar": 18.85414062190307,
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}
]
}