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{
"id": "jvasp-119677",
"created_at": "2022-09-04T14:38:36.747118Z",
"updated_at": "2022-09-04T14:38:36.747140Z",
"structure_string": "Ta4 Se4 N4\n1.0\n6.612500 -0.021523 2.535770\n1.182773 3.752558 -0.000000\n-0.020846 0.006570 9.269710\nTa Se N\n4 4 4\ndirect\n0.635353 0.682324 0.855372 Ta\n0.364646 0.317678 0.144628 Ta\n0.210021 0.394989 0.884028 Ta\n0.789978 0.605012 0.115973 Ta\n0.807567 0.596217 0.555286 Se\n0.192432 0.403785 0.444715 Se\n0.324824 0.837589 0.703599 Se\n0.675175 0.162412 0.296402 Se\n0.911767 0.544117 0.879064 N\n0.088232 0.455884 0.120936 N\n0.525574 0.237213 0.885999 N\n0.474425 0.762789 0.114002 N\n",
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{
"id": "jvasp-59864",
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"structure_string": "Mg2 Ti4 S8\n1.0\n6.467362 -0.011243 -3.481537\n-1.737459 6.288043 -3.374871\n-0.380929 -0.376185 7.325595\nMg Ti S\n2 4 8\ndirect\n-0.000000 0.500001 0.000001 Mg\n0.000001 -0.000000 0.499999 Mg\n0.376641 0.626641 0.749999 Ti\n0.623358 0.373359 0.249999 Ti\n0.500001 -0.000000 0.499999 Ti\n0.000000 0.000000 0.000000 Ti\n0.750638 0.764386 0.513778 S\n0.750608 0.236860 0.986221 S\n0.233494 0.239519 0.993958 S\n0.249361 0.235613 0.486221 S\n0.254439 0.760464 0.493958 S\n0.249391 0.763140 0.013779 S\n0.745559 0.239534 0.506039 S\n0.766505 0.760481 0.006040 S\n",
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"formula_full": "Mg2 Ti4 S8",
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{
"id": "jvasp-19372",
"created_at": "2022-09-04T14:38:36.751192Z",
"updated_at": "2022-09-04T14:38:36.751216Z",
"structure_string": "Mn4 Zn4 O12\n1.0\n5.038018 0.000000 0.000000\n0.000000 5.119533 0.000000\n0.000000 0.000000 7.325637\nMn Zn O\n4 4 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.996211 0.043360 0.250000 Zn\n0.496211 0.456639 0.750000 Zn\n0.503790 0.543360 0.250000 Zn\n0.003790 0.956639 0.750000 Zn\n0.183067 0.187731 0.938688 O\n0.683067 0.312269 0.061312 O\n0.316933 0.687731 0.938688 O\n0.816933 0.812269 0.061312 O\n0.183067 0.187731 0.561312 O\n0.385297 0.940066 0.250000 O\n0.114704 0.440066 0.250000 O\n0.614704 0.059933 0.750000 O\n0.316933 0.687731 0.561312 O\n0.885297 0.559933 0.750000 O\n0.683067 0.312269 0.438688 O\n0.816933 0.812269 0.438688 O\n",
"nsites": 20,
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"formula_full": "Mn4 Zn4 O12",
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},
{
"id": "jvasp-110752",
"created_at": "2022-09-04T14:38:36.764956Z",
"updated_at": "2022-09-04T14:38:36.764971Z",
"structure_string": "Be3 Pd1\n1.0\n3.056079 -0.004244 -3.005350\n-0.539777 3.008035 -3.005350\n0.003555 0.004244 4.286226\nBe Pd\n3 1\ndirect\n0.750001 0.250001 0.500002 Be\n0.250000 0.750001 0.500001 Be\n0.500000 0.500001 0.000001 Be\n0.000000 0.000000 0.000000 Pd\n",
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"spacegroup": 139
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{
"id": "jvasp-119679",
"created_at": "2022-09-04T14:38:36.767030Z",
"updated_at": "2022-09-04T14:38:36.767049Z",
"structure_string": "Y2 Mg2 Mn2 S8\n1.0\n6.695308 0.146806 3.884893\n2.382997 6.210728 3.725835\n-0.045317 0.031503 7.445500\nY Mg Mn S\n2 2 2 8\ndirect\n0.499998 0.500010 0.499990 Y\n-0.000000 0.499987 0.500011 Y\n0.872688 0.877342 0.877383 Mg\n0.127314 0.122655 0.122616 Mg\n0.499988 0.499998 0.000003 Mn\n0.500004 -0.000002 0.500003 Mn\n0.715223 0.766717 0.748047 S\n0.278860 0.234481 0.726406 S\n0.260316 0.726369 0.234402 S\n0.729739 0.251795 0.233410 S\n0.739671 0.273632 0.765599 S\n0.270260 0.748219 0.766583 S\n0.284783 0.233277 0.251953 S\n0.721160 0.765519 0.273594 S\n",
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"density": 3.2005216756157706,
"density_atomic": 0.0455175086086905,
"volume": 307.5739518249254,
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"formula_full": "Y2 Mg2 Mn2 S8",
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"formula_anonymous": "ABCD4",
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{
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"created_at": "2022-09-04T14:38:36.769496Z",
"updated_at": "2022-09-04T14:38:36.769525Z",
"structure_string": "Li1 Ac2 Pb1\n1.0\n5.005723 -0.000000 2.890056\n1.668574 4.719441 2.890056\n-0.000000 -0.000000 5.780111\nLi Ac Pb\n1 2 1\ndirect\n0.499999 0.500000 0.500001 Li\n0.749999 0.750000 0.750002 Ac\n0.250000 0.250000 0.250001 Ac\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"Ac",
"Pb"
],
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"volume": 136.5505812934666,
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"formula_full": "Li1 Ac2 Pb1",
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"spacegroup": 225
},
{
"id": "jvasp-110756",
"created_at": "2022-09-04T14:38:36.774689Z",
"updated_at": "2022-09-04T14:38:36.774701Z",
"structure_string": "Ca3 Y1\n1.0\n4.837360 -0.055639 -4.335760\n-1.001241 4.732934 -4.335760\n0.045633 0.055639 6.495905\nCa Y\n3 1\ndirect\n0.750000 0.250000 0.500000 Ca\n0.250000 0.749999 0.500000 Ca\n0.500000 0.499999 -0.000000 Ca\n0.000000 0.000000 0.000000 Y\n",
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"formula_full": "Ca3 Y1",
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},
{
"id": "jvasp-119680",
"created_at": "2022-09-04T14:38:36.776775Z",
"updated_at": "2022-09-04T14:38:36.776812Z",
"structure_string": "Sr8 Sb4 N12\n1.0\n6.538267 -0.015835 -0.000376\n-10.409610 5.284792 -0.000000\n0.000436 0.000859 12.413127\nSr Sb N\n8 4 12\ndirect\n0.499995 0.037571 0.855159 Sr\n0.500005 0.537576 0.644841 Sr\n0.500004 0.962428 0.144841 Sr\n0.499994 0.462423 0.355159 Sr\n0.500060 0.866824 0.575127 Sr\n0.499940 0.366764 0.924873 Sr\n0.499940 0.133175 0.424873 Sr\n0.500059 0.633234 0.075127 Sr\n0.499936 0.753687 0.340495 Sb\n0.500063 0.253750 0.159505 Sb\n0.500063 0.246312 0.659505 Sb\n0.499937 0.746249 0.840495 Sb\n0.000001 0.069351 0.750000 N\n0.000000 0.569437 0.750000 N\n-0.000000 0.430563 0.250000 N\n0.500193 0.075595 0.642164 N\n0.499807 0.575402 0.857836 N\n0.499806 0.924404 0.357836 N\n0.500192 0.424597 0.142164 N\n0.499922 0.153148 0.028190 N\n0.500077 0.653225 0.471810 N\n0.500078 0.846851 0.971810 N\n0.499922 0.346774 0.528190 N\n-0.000000 0.930649 0.250000 N\n",
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"formula_full": "Sr8 Sb4 N12",
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"spacegroup": 64
},
{
"id": "jvasp-59867",
"created_at": "2022-09-04T14:38:36.784809Z",
"updated_at": "2022-09-04T14:38:36.784830Z",
"structure_string": "Ti4 Zn2 S8\n1.0\n7.051031 -0.024921 -0.003800\n-0.110139 7.050314 -0.000768\n-3.512181 -3.468476 5.035844\nTi Zn S\n4 2 8\ndirect\n-0.000000 0.500000 -0.000000 Ti\n-0.000000 0.499999 0.499999 Ti\n-0.000000 -0.000000 0.500000 Ti\n0.500000 0.500000 -0.000000 Ti\n0.000000 0.000000 0.000000 Zn\n0.500000 -0.000000 0.500000 Zn\n0.240776 0.249131 0.991639 S\n0.249295 0.743887 0.994563 S\n0.757480 0.249146 0.508370 S\n0.750682 0.745247 0.494560 S\n0.242519 0.750852 0.491629 S\n0.750704 0.256111 0.005436 S\n0.249317 0.254752 0.505439 S\n0.759223 0.750868 0.008360 S\n",
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{
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"created_at": "2022-09-04T14:38:36.788773Z",
"updated_at": "2022-09-04T14:38:36.788800Z",
"structure_string": "K8 Rb4 Bi4 Se12\n1.0\n9.863491 0.000000 0.000000\n0.000000 9.863491 0.000000\n-0.000000 -0.000000 9.863491\nK Rb Bi Se\n8 4 4 12\ndirect\n0.178953 0.678953 0.821047 K\n0.678953 0.821047 0.178953 K\n0.821047 0.178953 0.678953 K\n0.321047 0.321047 0.321047 K\n0.685693 0.185693 0.314307 K\n0.185693 0.314307 0.685693 K\n0.314307 0.685693 0.185693 K\n0.814307 0.814307 0.814307 K\n0.928810 0.428810 0.071190 Rb\n0.428810 0.071190 0.928810 Rb\n0.071190 0.928810 0.428810 Rb\n0.571190 0.571190 0.571190 Rb\n0.035814 0.035814 0.035814 Bi\n0.535814 0.464186 0.964186 Bi\n0.964186 0.535814 0.464186 Bi\n0.464186 0.964186 0.535814 Bi\n0.001655 0.773066 0.108013 Se\n0.891987 0.501655 0.726934 Se\n0.273066 0.391987 0.998345 Se\n0.501655 0.726934 0.891987 Se\n0.391987 0.998345 0.273066 Se\n0.773066 0.108013 0.001655 Se\n0.998345 0.273066 0.391987 Se\n0.108013 0.001655 0.773066 Se\n0.726934 0.891987 0.501655 Se\n0.498345 0.226934 0.608013 Se\n0.608013 0.498345 0.226934 Se\n0.226934 0.608013 0.498345 Se\n",
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{
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"created_at": "2022-09-04T14:38:36.790931Z",
"updated_at": "2022-09-04T14:38:36.790944Z",
"structure_string": "Te8 Mo6 S4\n1.0\n-0.347504 -5.943759 -0.000003\n0.000034 0.000003 13.951332\n-4.982029 3.273330 -0.000013\nTe Mo S\n8 6 4\ndirect\n0.651382 0.380654 0.668236 Te\n0.016860 0.880653 0.668245 Te\n0.983148 0.380654 0.331761 Te\n0.983149 0.119346 0.331761 Te\n0.016860 0.619347 0.668245 Te\n0.348615 0.880654 0.331755 Te\n0.348615 0.619347 0.331755 Te\n0.651382 0.119346 0.668236 Te\n0.317750 0.250000 0.311931 Mo\n0.682251 0.750001 0.688066 Mo\n0.628579 0.250000 -0.000000 Mo\n0.994185 0.750001 0.311933 Mo\n0.005820 0.250000 0.688072 Mo\n0.371417 0.750000 0.000002 Mo\n0.682848 0.861272 -0.000001 S\n0.317149 0.138723 0.000004 S\n0.317149 0.361277 0.000003 S\n0.682849 0.638729 -0.000001 S\n",
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{
"id": "jvasp-110709",
"created_at": "2022-09-04T14:38:36.792324Z",
"updated_at": "2022-09-04T14:38:36.792339Z",
"structure_string": "Na3 Pd1 F6\n1.0\n5.098085 -0.000000 2.943381\n1.699362 4.806521 2.943381\n-0.000000 -0.000000 5.886762\nNa Pd F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750000 0.749999 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pd\n0.242868 0.242868 0.757132 F\n0.242868 0.757132 0.757132 F\n0.757133 0.757132 0.242867 F\n0.242868 0.757132 0.242868 F\n0.757133 0.242868 0.757132 F\n0.757133 0.242868 0.242867 F\n",
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}
]
}