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{
"id": "jvasp-29011",
"created_at": "2022-09-04T14:37:52.256047Z",
"updated_at": "2022-09-04T14:37:52.256069Z",
"structure_string": "Mo1 W3 Se2 S6\n1.0\n3.233710 0.000000 0.000000\n-1.616855 2.800582 0.000013\n0.000000 0.000175 36.096581\nMo W Se S\n1 3 2 6\ndirect\n0.666693 0.333384 0.281744 Mo\n0.333305 0.666609 0.093942 W\n0.333316 0.666630 0.469671 W\n0.666693 0.333385 0.657586 W\n0.666647 0.333292 0.421968 Se\n0.666648 0.333294 0.517313 Se\n0.333355 0.666709 0.324893 S\n0.333355 0.666708 0.700625 S\n0.666645 0.333288 0.050857 S\n0.666647 0.333291 0.137369 S\n0.333354 0.666708 0.238668 S\n0.333354 0.666706 0.614112 S\n",
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{
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"structure_string": "Ta4 Zn6 O16\n1.0\n5.793311 -0.239197 2.103182\n-0.154079 5.796200 2.103182\n-0.215390 -0.212250 9.584435\nTa Zn O\n4 6 16\ndirect\n0.223968 0.939338 0.872344 Ta\n0.776032 0.060662 0.127656 Ta\n0.939338 0.223967 0.372344 Ta\n0.060662 0.776032 0.627656 Ta\n0.365906 0.318716 0.494418 Zn\n0.681283 0.634093 0.005582 Zn\n0.634094 0.681283 0.505582 Zn\n0.318716 0.365906 0.994418 Zn\n0.762335 0.237665 0.750000 Zn\n0.237665 0.762335 0.250000 Zn\n0.985356 0.715807 0.855539 O\n0.284193 0.014644 0.644462 O\n0.141443 0.938601 0.395856 O\n0.820305 0.573962 0.645452 O\n0.938601 0.141443 0.895856 O\n0.715807 0.985356 0.355539 O\n0.014644 0.284193 0.144461 O\n0.420490 0.691629 0.908043 O\n0.308371 0.579511 0.591957 O\n0.579511 0.308371 0.091957 O\n0.691629 0.420490 0.408043 O\n0.573962 0.820305 0.145452 O\n0.179695 0.426037 0.354548 O\n0.426037 0.179695 0.854548 O\n0.858557 0.061399 0.604144 O\n0.061399 0.858557 0.104144 O\n",
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{
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"created_at": "2022-09-04T14:38:39.236960Z",
"updated_at": "2022-09-04T14:38:39.236986Z",
"structure_string": "Ta4 Zn6 O16\n1.0\n5.793257 -0.239160 2.103138\n-0.154042 5.796145 2.103138\n-0.215493 -0.212351 9.584484\nTa Zn O\n4 6 16\ndirect\n0.223970 0.939351 0.872340 Ta\n0.776032 0.060650 0.127659 Ta\n0.939351 0.223969 0.372340 Ta\n0.060650 0.776032 0.627659 Ta\n0.365902 0.318719 0.494430 Zn\n0.681282 0.634099 0.005570 Zn\n0.634099 0.681282 0.505569 Zn\n0.318719 0.365902 0.994430 Zn\n0.762331 0.237670 0.750000 Zn\n0.237671 0.762331 0.250000 Zn\n0.985359 0.715807 0.855537 O\n0.284194 0.014642 0.644463 O\n0.141427 0.938590 0.395858 O\n0.820279 0.573964 0.645463 O\n0.938591 0.141427 0.895858 O\n0.715807 0.985359 0.355537 O\n0.014642 0.284194 0.144463 O\n0.420484 0.691635 0.908044 O\n0.308367 0.579518 0.591955 O\n0.579518 0.308366 0.091955 O\n0.691635 0.420484 0.408045 O\n0.573965 0.820279 0.145463 O\n0.179722 0.426037 0.354537 O\n0.426037 0.179722 0.854536 O\n0.858574 0.061411 0.604141 O\n0.061411 0.858574 0.104142 O\n",
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"volume": 326.871403082694,
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"formula_full": "Ta4 Zn6 O16",
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{
"id": "jvasp-63114",
"created_at": "2022-09-04T14:36:16.344388Z",
"updated_at": "2022-09-04T14:36:16.344422Z",
"structure_string": "Mg2 B4 H16\n1.0\n-4.123680 4.123680 4.804936\n4.123680 -4.123680 4.804936\n4.123680 4.123680 -4.804936\nMg B H\n2 4 16\ndirect\n0.000000 0.000000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.844546 0.073317 0.228771 B\n0.384227 0.155455 0.228771 B\n0.926684 0.155455 0.771229 B\n0.844546 0.615774 0.771229 B\n0.532618 0.281284 0.251334 H\n0.746055 0.715812 0.718908 H\n-0.003096 0.027146 0.281092 H\n0.972854 0.253946 0.969758 H\n0.284188 0.003096 0.030243 H\n0.746055 0.027147 0.030243 H\n-0.003096 0.715812 0.969758 H\n0.284188 0.253946 0.281092 H\n0.916415 0.563796 0.647381 H\n0.436204 0.083585 0.352619 H\n0.730966 0.083585 0.647381 H\n0.718717 0.970051 0.251334 H\n0.718716 0.467382 0.748666 H\n0.029950 0.281284 0.748666 H\n0.972854 0.003096 0.718908 H\n0.916415 0.269034 0.352619 H\n",
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{
"id": "jvasp-42742",
"created_at": "2022-09-04T14:35:56.447810Z",
"updated_at": "2022-09-04T14:35:56.447824Z",
"structure_string": "Li4 Mn4 Si4 O16\n1.0\n5.025379 0.000000 0.000000\n0.000000 6.863496 0.000000\n0.000000 0.000000 9.475464\nLi Mn Si O\n4 4 4 16\ndirect\n0.752960 0.471025 0.190719 Li\n0.252960 0.971026 0.309280 Li\n0.752960 0.028975 0.690719 Li\n0.252960 0.528975 0.809280 Li\n0.812820 0.976911 0.115801 Mn\n0.312819 0.476911 0.384199 Mn\n0.812820 0.523090 0.615801 Mn\n0.312819 0.023089 0.884199 Mn\n0.738760 0.731360 0.910246 Si\n0.238760 0.231359 0.589754 Si\n0.738760 0.768641 0.410246 Si\n0.238760 0.268641 0.089754 Si\n0.872659 0.567249 0.809830 O\n0.867687 0.958996 0.902035 O\n0.367686 0.458996 0.597964 O\n0.372659 0.067249 0.690169 O\n0.921163 0.258725 0.627575 O\n0.788106 0.798046 0.580857 O\n0.288106 0.201955 0.419143 O\n0.921163 0.241275 0.127575 O\n0.872659 0.932752 0.309830 O\n0.867687 0.541005 0.402035 O\n0.367686 0.041005 0.097965 O\n0.372659 0.432752 0.190169 O\n0.421163 0.758726 0.872425 O\n0.788106 0.701955 0.080857 O\n0.421163 0.741275 0.372425 O\n0.288106 0.298046 0.919143 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Li4 Mn4 Si4 O16",
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{
"id": "jvasp-122081",
"created_at": "2022-09-04T14:38:52.988724Z",
"updated_at": "2022-09-04T14:38:52.988748Z",
"structure_string": "Dy2 N6 O20\n1.0\n6.789827 -0.349636 2.141099\n2.225255 7.183190 2.895794\n0.108611 0.066967 6.650750\nDy N O\n2 6 20\ndirect\n0.476684 0.731162 0.592086 Dy\n0.523316 0.268838 0.407914 Dy\n0.066818 0.691383 0.778961 N\n0.933182 0.308617 0.221039 N\n0.468424 0.750627 0.145372 N\n0.531576 0.249373 0.854628 N\n0.845986 0.868168 0.315587 N\n0.154014 0.131832 0.684413 N\n0.575879 0.109789 0.789770 O\n0.470944 0.759057 -0.044175 O\n0.529056 0.240943 0.044175 O\n0.179119 0.281047 0.684764 O\n0.309671 0.046534 0.554623 O\n0.820881 0.718953 0.315236 O\n0.424121 0.890211 0.210229 O\n0.690329 0.953466 0.445377 O\n0.484678 0.406968 0.704585 O\n0.853030 0.291615 0.426553 O\n0.115931 0.313169 0.138724 O\n0.884069 0.686831 0.861275 O\n0.994509 0.930480 0.213873 O\n0.146969 0.708385 0.573447 O\n0.818517 0.316631 0.102307 O\n0.181483 0.683369 0.897693 O\n0.215836 0.451051 0.308184 O\n0.784164 0.548948 0.691816 O\n0.515322 0.593032 0.295415 O\n0.005491 0.069520 0.786127 O\n",
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"elements": [
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"spacegroup": 2
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{
"id": "jvasp-39259",
"created_at": "2022-09-04T14:38:04.421547Z",
"updated_at": "2022-09-04T14:38:04.421579Z",
"structure_string": "K1 Rb3\n1.0\n-3.448900 3.448900 6.867870\n3.448900 -3.448900 6.867870\n3.448900 3.448900 -6.867870\nK Rb\n1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n",
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{
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"created_at": "2022-09-04T14:38:44.370602Z",
"updated_at": "2022-09-04T14:38:44.370630Z",
"structure_string": "Ba4 Sc1 Ti4 Bi1 O15\n1.0\n14.475448 -0.001132 0.000000\n-13.345411 5.607013 0.000000\n-0.000000 -0.000000 4.026793\nBa Sc Ti Bi O\n4 1 4 1 15\ndirect\n0.599984 0.400016 -0.000000 Ba\n0.200021 0.799979 -0.000000 Ba\n0.799979 0.200021 -0.000000 Ba\n0.400016 0.599984 -0.000000 Ba\n0.500000 0.500000 0.500000 Sc\n0.099652 0.900347 0.500000 Ti\n0.699970 0.300030 0.500000 Ti\n0.300030 0.699970 0.500000 Ti\n0.900348 0.099653 0.500000 Ti\n0.000000 0.000000 0.000000 Bi\n0.402040 0.102133 0.500000 O\n0.819874 0.720135 0.500000 O\n0.180126 0.279865 0.500000 O\n0.500000 0.000000 0.500000 O\n0.897867 0.597960 0.500000 O\n0.279865 0.180126 0.500000 O\n0.098003 0.901997 -0.000000 O\n0.102133 0.402040 0.500000 O\n0.299906 0.700094 -0.000000 O\n0.700094 0.299906 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.500000 -0.000000 O\n0.901997 0.098003 -0.000000 O\n0.720135 0.819874 0.500000 O\n0.597960 0.897867 0.500000 O\n",
"nsites": 25,
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],
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"density_atomic": 0.07650643572502186,
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"formula_full": "Ba4 Sc1 Ti4 Bi1 O15",
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{
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"created_at": "2022-09-04T14:36:56.598901Z",
"updated_at": "2022-09-04T14:36:56.598924Z",
"structure_string": "Sr2 Nd4 S8\n1.0\n7.514707 0.002818 -0.004881\n-2.502245 7.085872 0.004881\n-2.510215 -3.541527 6.134106\nSr Nd S\n2 4 8\ndirect\n0.125000 0.750000 0.875000 Sr\n0.375000 0.250000 0.625000 Sr\n0.250000 0.627474 0.377474 Nd\n0.622526 0.372526 0.250000 Nd\n0.750001 0.872526 0.122526 Nd\n0.877475 0.127474 0.750001 Nd\n0.990722 0.847265 0.491657 S\n0.509279 0.000935 0.856544 S\n0.143457 0.152735 0.144391 S\n0.356544 0.500935 0.009279 S\n0.644392 0.652735 0.643457 S\n0.508344 0.999065 0.355609 S\n0.855610 0.499065 0.008343 S\n0.991658 0.347265 0.490722 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 5.127542986181855,
"density_atomic": 0.04285625052241286,
"volume": 326.6734683818948,
"volume_molar": 14.051954351094142,
"formula_full": "Sr2 Nd4 S8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 122
},
{
"id": "jvasp-5191",
"created_at": "2022-09-04T14:35:46.021432Z",
"updated_at": "2022-09-04T14:35:46.021464Z",
"structure_string": "Sb4 S4 Br4\n1.0\n3.982502 0.000000 0.000000\n0.000000 8.326936 0.000000\n0.000000 0.000000 9.850393\nSb S Br\n4 4 4\ndirect\n0.262108 0.622941 0.366988 Sb\n0.762107 0.377059 0.633012 Sb\n0.762107 0.877059 0.866988 Sb\n0.262108 0.122941 0.133012 Sb\n0.762050 0.663166 0.547551 S\n0.762050 0.163166 0.952449 S\n0.262050 0.836834 0.047551 S\n0.262050 0.336834 0.452449 S\n0.762042 0.486599 0.175483 Br\n0.762042 0.986599 0.324517 Br\n0.262042 0.013402 0.675483 Br\n0.262042 0.513402 0.824517 Br\n",
"nsites": 12,
"nelements": 3,
"elements": [
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],
"chemical_system": "Br-S-Sb",
"density": 4.752552275985762,
"density_atomic": 0.03673554259651384,
"volume": 326.6591195290739,
"volume_molar": 16.393226652847897,
"formula_full": "Sb4 S4 Br4",
"formula_reduced": "SbSBr",
"formula_anonymous": "ABC",
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"spacegroup": 62
},
{
"id": "jvasp-49160",
"created_at": "2022-09-04T14:38:32.425184Z",
"updated_at": "2022-09-04T14:38:32.425208Z",
"structure_string": "Nd4 Sb4 O16\n1.0\n0.000000 7.727277 -0.019958\n5.559478 0.000000 0.000000\n0.000000 -1.348844 -7.600312\nNd Sb O\n4 4 16\ndirect\n0.101408 0.272994 0.850744 Nd\n0.398593 0.772994 0.149256 Nd\n0.898593 0.727006 0.149256 Nd\n0.601408 0.227006 0.850744 Nd\n0.303041 0.769095 0.663257 Sb\n0.196959 0.269094 0.336743 Sb\n0.696960 0.230906 0.336743 Sb\n0.803041 0.730906 0.663257 Sb\n0.699148 0.408070 0.563330 O\n0.800853 0.908071 0.436670 O\n0.371921 0.503723 0.828852 O\n0.128079 0.003723 0.171148 O\n0.628079 0.496277 0.171148 O\n0.871922 0.996278 0.828852 O\n0.556816 0.864630 0.667487 O\n0.827358 0.521442 0.880857 O\n0.443185 0.135371 0.332513 O\n0.056816 0.635371 0.667487 O\n0.199147 0.091930 0.563330 O\n0.672644 0.021441 0.119143 O\n0.172643 0.478559 0.119143 O\n0.327357 0.978559 0.880857 O\n0.943185 0.364630 0.332513 O\n0.300853 0.591930 0.436670 O\n",
"nsites": 24,
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],
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"density": 6.710139679991695,
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"volume": 326.65622708053763,
"volume_molar": 8.196540748373007,
"formula_full": "Nd4 Sb4 O16",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
},
{
"id": "jvasp-99458",
"created_at": "2022-09-04T14:36:36.879203Z",
"updated_at": "2022-09-04T14:36:36.879226Z",
"structure_string": "Na3 In1 Br6\n1.0\n6.694346 -0.000000 3.864983\n2.231449 6.311490 3.864983\n-0.000000 -0.000000 7.729965\nNa In Br\n3 1 6\ndirect\n0.750001 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 In\n0.755743 0.244257 0.244257 Br\n0.244257 0.244257 0.755743 Br\n0.244257 0.755743 0.755743 Br\n0.244257 0.755743 0.244257 Br\n0.755743 0.244257 0.755743 Br\n0.755744 0.755743 0.244256 Br\n",
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"elements": [
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],
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"volume": 326.60105347329994,
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"spacegroup": 225
}
]
}