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{
"id": "jvasp-10291",
"created_at": "2022-09-04T14:38:32.558569Z",
"updated_at": "2022-09-04T14:38:32.558601Z",
"structure_string": "Se2 S4 N4 O4\n1.0\n4.269067 0.000000 -1.178541\n-0.247433 6.930048 -0.896286\n0.012051 -0.101061 8.364910\nSe S N O\n2 4 4 4\ndirect\n0.871209 0.250000 0.000000 Se\n0.128793 0.750000 -0.000000 Se\n0.492369 0.375600 0.682259 S\n0.810110 0.124400 0.317742 S\n0.507632 0.624401 0.317741 S\n0.189891 0.875600 0.682258 S\n0.508267 0.303799 0.849556 N\n0.658710 0.196201 0.150444 N\n0.491735 0.696201 0.150443 N\n0.341291 0.803800 0.849556 N\n0.792531 0.406543 0.642339 O\n0.150192 0.093457 0.357662 O\n0.849809 0.906543 0.642338 O\n0.207470 0.593457 0.357661 O\n",
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{
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"updated_at": "2022-09-04T14:38:33.403567Z",
"structure_string": "Mn4 Zn2 O8\n1.0\n5.186570 -0.000053 2.994425\n1.728836 4.889891 2.994374\n0.000002 -0.000061 5.988848\nMn Zn O\n4 2 8\ndirect\n0.500000 0.000001 0.500001 Mn\n1.000000 0.500000 0.500001 Mn\n0.499999 0.500001 1.000000 Mn\n0.500000 0.500001 0.499999 Mn\n0.874970 0.874954 0.874970 Zn\n0.125030 0.125047 0.125030 Zn\n0.738476 0.738462 0.738464 O\n0.261542 0.261562 0.715592 O\n0.261540 0.715604 0.261547 O\n0.715589 0.261558 0.261533 O\n0.738459 0.284397 0.738453 O\n0.284411 0.738444 0.738465 O\n0.261524 0.261538 0.261536 O\n0.738459 0.738439 0.284408 O\n",
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"volume": 151.8888884499646,
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"formula_full": "Mn4 Zn2 O8",
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{
"id": "jvasp-120425",
"created_at": "2022-09-04T14:38:37.278035Z",
"updated_at": "2022-09-04T14:38:37.278055Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n4.963384 -0.081594 -2.779526\n-1.675530 4.643472 -2.828139\n-0.001638 0.081594 5.688668\nLi Mn Cr O\n2 2 2 8\ndirect\n0.874300 0.124301 0.749999 Li\n0.125699 0.875698 0.250000 Li\n0.499999 0.500000 0.499999 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Cr\n-0.000000 0.499999 0.500000 Cr\n0.715826 0.742629 0.973197 O\n0.269431 0.742629 0.526801 O\n0.256359 0.281461 0.525103 O\n0.256358 0.731255 0.974896 O\n0.743640 0.718539 0.474896 O\n0.743640 0.268745 0.025103 O\n0.730567 0.257370 0.473197 O\n0.284173 0.257370 0.026802 O\n",
"nsites": 14,
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"O"
],
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"density_atomic": 0.10619355378864952,
"volume": 131.83474420550363,
"volume_molar": 5.670909904743838,
"formula_full": "Li2 Mn2 Cr2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-12180",
"created_at": "2022-09-04T14:38:32.399192Z",
"updated_at": "2022-09-04T14:38:32.399221Z",
"structure_string": "Ta2 Ni2 Te10\n1.0\n3.717606 0.000000 0.000000\n-1.858803 6.727965 0.000000\n0.000000 0.000000 15.283072\nTa Ni Te\n2 2 10\ndirect\n0.511206 0.022412 0.250000 Ta\n0.488796 0.977587 0.750000 Ta\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.394817 0.789631 0.574343 Te\n0.100705 0.201410 0.645110 Te\n0.605185 0.210368 0.425657 Te\n0.605185 0.210368 0.074343 Te\n0.394817 0.789631 0.925657 Te\n0.170722 0.341441 0.250000 Te\n0.899296 0.798589 0.145110 Te\n0.829280 0.658558 0.750000 Te\n0.100705 0.201410 0.854890 Te\n0.899296 0.798589 0.354890 Te\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.6249744407654845,
"density_atomic": 0.03662438094604253,
"volume": 382.2590208589663,
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"formula_full": "Ta2 Ni2 Te10",
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"formula_anonymous": "ABC5",
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"spacegroup": 63
},
{
"id": "jvasp-35946",
"created_at": "2022-09-04T14:38:32.756920Z",
"updated_at": "2022-09-04T14:38:32.756948Z",
"structure_string": "Sc4 Zn2 S8\n1.0\n-5.255499 -5.255499 0.000000\n-5.255499 -0.000000 -5.255499\n0.000000 -5.255499 -5.255499\nSc Zn S\n4 2 8\ndirect\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 -0.000000 Sc\n0.500000 0.000000 0.000000 Sc\n0.000000 0.000000 0.000000 Sc\n0.375000 0.375000 0.375000 Zn\n0.625000 0.625000 0.625000 Zn\n0.245022 0.245022 0.764934 S\n0.245022 0.764934 0.245022 S\n0.764934 0.245022 0.245022 S\n0.245022 0.245022 0.245022 S\n0.754978 0.754978 0.235066 S\n0.754978 0.235066 0.754978 S\n0.235066 0.754978 0.754978 S\n0.754978 0.754978 0.754978 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.2440241916112593,
"density_atomic": 0.04822321562277286,
"volume": 290.3165999861001,
"volume_molar": 12.48805307200649,
"formula_full": "Sc4 Zn2 S8",
"formula_reduced": "Sc2ZnS4",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
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{
"id": "jvasp-56651",
"created_at": "2022-09-04T14:38:32.496818Z",
"updated_at": "2022-09-04T14:38:32.496847Z",
"structure_string": "Rb6 Fe2 O6\n1.0\n6.714635 0.011484 -0.859489\n-1.227353 6.126253 -2.756317\n0.009921 0.061442 6.828673\nRb Fe O\n6 2 6\ndirect\n0.000000 0.260843 0.739156 Rb\n0.000000 0.739157 0.260842 Rb\n0.500000 0.185812 0.814187 Rb\n0.500001 0.814186 0.185812 Rb\n0.344068 0.626237 0.626236 Rb\n0.655934 0.373762 0.373762 Rb\n0.854207 0.831330 0.831330 Fe\n0.145794 0.168668 0.168668 Fe\n0.266365 0.422008 0.154140 O\n0.733635 0.577990 0.845858 O\n0.154949 0.907232 0.907231 O\n0.266365 0.154140 0.422008 O\n0.733636 0.845858 0.577990 O\n0.845052 0.092767 0.092767 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
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"density": 4.2387999102667875,
"density_atomic": 0.04960117543190248,
"volume": 282.2513756598494,
"volume_molar": 12.141125099480364,
"formula_full": "Rb6 Fe2 O6",
"formula_reduced": "Rb3FeO3",
"formula_anonymous": "AB3C3",
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"spacegroup": 12
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{
"id": "jvasp-53468",
"created_at": "2022-09-04T14:38:32.751047Z",
"updated_at": "2022-09-04T14:38:32.751078Z",
"structure_string": "Dy4 Pb2 S8\n1.0\n6.931494 0.000000 -2.465663\n-3.458672 6.015104 -2.445650\n-0.014151 0.000000 7.356962\nDy Pb S\n4 2 8\ndirect\n0.250000 0.630121 0.380121 Dy\n0.619878 0.369878 0.250000 Dy\n0.750000 0.869878 0.119878 Dy\n0.880121 0.130121 0.750000 Dy\n0.125000 0.750000 0.875000 Pb\n0.375000 0.250000 0.625000 Pb\n0.981937 0.848570 0.486119 S\n0.986118 0.348571 0.481937 S\n0.133366 0.151429 0.137548 S\n0.366633 0.504181 0.018063 S\n0.518062 0.004182 0.866634 S\n0.637548 0.651429 0.633366 S\n0.513881 0.995818 0.362452 S\n0.862451 0.495818 0.013881 S\n",
"nsites": 14,
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],
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"density": 7.155736875973196,
"density_atomic": 0.045672710393464634,
"volume": 306.5287757041736,
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"formula_full": "Dy4 Pb2 S8",
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{
"id": "jvasp-56672",
"created_at": "2022-09-04T14:38:30.919075Z",
"updated_at": "2022-09-04T14:38:30.919097Z",
"structure_string": "Y2 Mo2 Cl2 O8\n1.0\n6.094277 -0.002274 1.518874\n1.778964 5.828850 1.518874\n0.009334 0.006908 6.859892\nY Mo Cl O\n2 2 2 8\ndirect\n0.778352 0.778353 0.110256 Y\n0.221646 0.221648 0.889743 Y\n0.362654 0.362654 0.269265 Mo\n0.637345 0.637347 0.730734 Mo\n0.990215 0.990217 0.762517 Cl\n0.009784 0.009784 0.237482 Cl\n0.889515 0.509246 0.846258 O\n0.110483 0.490755 0.153740 O\n0.457696 0.457698 0.798704 O\n0.294801 0.294802 0.535285 O\n0.542302 0.542303 0.201295 O\n0.705198 0.705199 0.464714 O\n0.490754 0.110484 0.153740 O\n0.509244 0.889517 0.846259 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.8762054723952177,
"density_atomic": 0.05747570356316166,
"volume": 243.58118530232534,
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"formula_full": "Y2 Mo2 Cl2 O8",
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"spacegroup": 12
},
{
"id": "jvasp-57817",
"created_at": "2022-09-04T14:38:32.915557Z",
"updated_at": "2022-09-04T14:38:32.915579Z",
"structure_string": "Ag2 Bi4 S6 Cl2\n1.0\n0.000000 7.816090 0.019791\n4.026303 0.000000 0.000000\n0.000000 -2.449080 -10.570288\nAg Bi S Cl\n2 4 6 2\ndirect\n0.941323 0.250000 0.591720 Ag\n0.058677 0.749999 0.408280 Ag\n0.462156 0.250000 0.656699 Bi\n0.537844 0.749999 0.343301 Bi\n0.187169 0.749999 0.925231 Bi\n0.812831 0.250000 0.074770 Bi\n0.956583 0.250000 0.851334 S\n0.683721 0.749999 0.587375 S\n0.316279 0.250000 0.412626 S\n0.043418 0.749999 0.148667 S\n0.199273 0.749999 0.661033 S\n0.800727 0.250000 0.338967 S\n0.406409 0.250000 0.101377 Cl\n0.593592 0.749999 0.898623 Cl\n",
"nsites": 14,
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],
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"density": 6.567978069906408,
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},
{
"id": "jvasp-25239",
"created_at": "2022-09-04T14:38:31.588730Z",
"updated_at": "2022-09-04T14:38:31.588751Z",
"structure_string": "C14\n1.0\n2.519331 0.004245 14.349645\n1.253734 2.185222 14.349645\n0.007314 0.004245 14.569121\nC\n14\ndirect\n0.410468 0.410466 0.410471 C\n0.303684 0.303683 0.303686 C\n0.589531 0.589529 0.589536 C\n0.172602 0.172602 0.172604 C\n0.827397 0.827393 0.827403 C\n0.553418 0.553416 0.553423 C\n0.208140 0.208139 0.208141 C\n0.731855 0.731853 0.731861 C\n0.268143 0.268142 0.268146 C\n0.446580 0.446579 0.446584 C\n0.017782 0.017782 0.017782 C\n0.791859 0.791856 0.791865 C\n0.696315 0.696312 0.696321 C\n0.982217 0.982213 0.982225 C\n",
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},
{
"id": "jvasp-20878",
"created_at": "2022-09-04T14:38:33.941636Z",
"updated_at": "2022-09-04T14:38:33.941667Z",
"structure_string": "Tl2 Mo6 Se6\n1.0\n4.534985 -7.854824 -0.000000\n4.534984 7.854824 0.000000\n-0.000000 -0.000000 4.517709\nTl Mo Se\n2 6 6\ndirect\n0.333333 0.666666 0.750000 Tl\n0.666666 0.333333 0.250000 Tl\n0.968108 0.817199 0.250000 Mo\n0.817199 0.849090 0.750000 Mo\n0.031891 0.182800 0.750000 Mo\n0.182800 0.150909 0.250000 Mo\n0.849091 0.031891 0.250000 Mo\n0.150908 0.968108 0.750000 Mo\n0.934723 0.635248 0.750000 Se\n0.299475 0.934723 0.250000 Se\n0.700524 0.065276 0.750000 Se\n0.065276 0.364751 0.250000 Se\n0.635248 0.700524 0.250000 Se\n0.364751 0.299475 0.750000 Se\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.523080854641423,
"density_atomic": 0.043497822964560756,
"volume": 321.85518827933765,
"volume_molar": 13.844694629674812,
"formula_full": "Tl2 Mo6 Se6",
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"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-23044",
"created_at": "2022-09-04T14:38:33.011026Z",
"updated_at": "2022-09-04T14:38:33.011058Z",
"structure_string": "Sr2 Ni8 Sn4\n1.0\n6.442073 0.024926 -2.230795\n-3.258519 5.557245 -2.230795\n-0.014216 -0.024926 6.817370\nSr Ni Sn\n2 8 4\ndirect\n0.750000 0.750000 -0.000001 Sr\n0.250000 0.250000 -0.000000 Sr\n0.526118 0.297777 0.499999 Ni\n0.026119 0.526119 0.228341 Ni\n0.297776 0.797776 0.771656 Ni\n0.797776 0.026119 0.499999 Ni\n0.202222 0.973880 0.499998 Ni\n0.973880 0.473881 0.771656 Ni\n0.473880 0.702222 0.499999 Ni\n0.702223 0.202223 0.228341 Ni\n0.839522 0.660477 0.499999 Sn\n0.660476 0.160477 0.820954 Sn\n0.339522 0.839522 0.179043 Sn\n0.160476 0.339522 0.499999 Sn\n",
"nsites": 14,
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],
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"volume": 243.90193287421275,
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"formula_full": "Sr2 Ni8 Sn4",
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"formula_anonymous": "AB2C4",
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}
]
}