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{
"id": "jvasp-28555",
"created_at": "2022-09-04T14:37:59.665531Z",
"updated_at": "2022-09-04T14:37:59.665552Z",
"structure_string": "Mo2 W1 Se2 S4\n1.0\n3.234674 -0.000000 -0.000001\n-1.617338 2.801304 -0.000015\n-0.000007 -0.000180 29.721439\nMo W Se S\n2 1 2 4\ndirect\n0.333310 0.666622 0.115671 Mo\n0.666686 0.333376 0.346963 Mo\n0.333309 0.666621 0.578317 W\n0.666640 0.333283 0.520568 Se\n0.666648 0.333299 0.635923 Se\n0.333355 0.666714 0.399197 S\n0.666641 0.333284 0.063577 S\n0.666647 0.333296 0.167888 S\n0.333349 0.666702 0.294735 S\n",
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{
"id": "jvasp-29520",
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"updated_at": "2022-09-04T14:37:08.153627Z",
"structure_string": "Na8 Dy4 Mo4 P4 O32\n1.0\n6.575846 0.000000 2.082795\n2.064097 10.071400 4.905283\n0.009843 0.000936 11.391018\nNa Dy Mo P O\n8 4 4 4 32\ndirect\n0.836033 0.205772 0.602326 Na\n0.336032 0.102326 0.705772 Na\n0.355870 0.705772 0.102326 Na\n0.855870 0.602326 0.205772 Na\n0.144130 0.397674 0.794228 Na\n0.644130 0.294228 0.897674 Na\n0.163968 0.794228 0.397674 Na\n0.663968 0.897674 0.294228 Na\n0.750000 0.320430 0.179570 Dy\n0.250000 0.679570 0.820430 Dy\n0.250000 0.179570 0.320430 Dy\n0.750000 0.820430 0.679570 Dy\n0.821193 0.928808 0.928808 Mo\n0.678808 0.571193 0.571193 Mo\n0.178808 0.071192 0.071193 Mo\n0.321193 0.428808 0.428808 Mo\n0.750000 0.567761 0.932239 P\n0.250000 0.432239 0.067761 P\n0.250000 0.932239 0.567761 P\n0.750000 0.067761 0.432239 P\n0.418305 0.860052 0.654406 O\n0.667390 0.893137 0.850847 O\n0.807987 0.423142 0.939300 O\n0.231463 0.602493 0.361789 O\n0.332610 0.106863 0.149153 O\n0.268537 0.138211 0.897507 O\n0.195744 0.897507 0.138210 O\n0.192013 0.576859 0.060700 O\n0.768537 0.397508 0.638211 O\n0.067237 0.360052 0.154406 O\n0.411375 0.606863 0.649153 O\n0.081696 0.845594 0.639948 O\n0.170427 0.076859 0.560701 O\n0.695744 0.638211 0.397507 O\n0.088625 0.850847 0.893137 O\n0.918305 0.154406 0.360052 O\n0.731464 0.861789 0.102493 O\n0.829574 0.923141 0.439299 O\n0.588626 0.393137 0.350847 O\n0.911375 0.149153 0.106863 O\n0.567237 0.654406 0.860052 O\n0.692013 0.560701 0.076859 O\n0.932764 0.639949 0.845594 O\n0.304256 0.361790 0.602493 O\n0.804256 0.102493 0.861790 O\n0.307987 0.439300 0.923141 O\n0.167390 0.350847 0.393137 O\n0.670427 0.060701 0.576859 O\n0.329573 0.939300 0.423141 O\n0.581696 0.139948 0.345594 O\n0.432764 0.345594 0.139948 O\n0.832611 0.649154 0.606863 O\n",
"nsites": 52,
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"volume_molar": 8.734089307968516,
"formula_full": "Na8 Dy4 Mo4 P4 O32",
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"spacegroup": 73
},
{
"id": "jvasp-48505",
"created_at": "2022-09-04T14:35:48.028431Z",
"updated_at": "2022-09-04T14:35:48.028458Z",
"structure_string": "Mn6 O2 F10\n1.0\n-4.703769 4.703769 3.213362\n0.104038 4.820842 -3.232938\n-4.820842 -0.104038 -3.232938\nMn O F\n6 2 10\ndirect\n0.844886 0.672705 0.672705 Mn\n0.652973 0.342045 0.342045 Mn\n0.318145 0.656562 0.656562 Mn\n0.175082 0.339030 0.339030 Mn\n0.496745 0.998469 0.998469 Mn\n0.997255 0.984435 0.984435 Mn\n0.048299 0.756202 0.756202 O\n0.363367 0.444908 0.444908 O\n0.677085 0.637782 0.035574 F\n0.336074 0.976460 0.360988 F\n0.700186 0.105099 0.105099 F\n0.968860 0.228787 0.228787 F\n0.677085 0.035574 0.637782 F\n0.309492 0.879475 0.879475 F\n0.336074 0.360988 0.976460 F\n0.989111 0.300054 0.695071 F\n0.620165 0.586354 0.586354 F\n0.989111 0.695071 0.300054 F\n",
"nsites": 18,
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"elements": [
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"F"
],
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"density": 4.081313214548609,
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"volume": 224.43065167753448,
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"formula_full": "Mn6 O2 F10",
"formula_reduced": "Mn3OF5",
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"spacegroup": 8
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{
"id": "jvasp-10205",
"created_at": "2022-09-04T14:38:12.311692Z",
"updated_at": "2022-09-04T14:38:12.311717Z",
"structure_string": "Na4 Zn4 O6\n1.0\n0.000000 5.862666 -0.003267\n5.909937 0.000000 0.000000\n0.000000 -2.840637 -5.277494\nNa Zn O\n4 4 6\ndirect\n0.865687 0.343122 0.099083 Na\n0.865687 0.156879 0.599083 Na\n0.134313 0.656879 0.900916 Na\n0.134313 0.843122 0.400917 Na\n0.341558 0.124005 0.081051 Zn\n0.341557 0.375995 0.581050 Zn\n0.658442 0.875995 0.918949 Zn\n0.658443 0.624006 0.418949 Zn\n-0.000000 0.500000 0.500000 O\n0.646106 0.584663 0.756351 O\n0.353893 0.084662 0.743648 O\n0.353894 0.415338 0.243649 O\n0.000000 0.000000 0.000000 O\n0.646107 0.915338 0.256351 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.07654063100588618,
"volume": 182.9093883341955,
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"formula_full": "Na4 Zn4 O6",
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"formula_anonymous": "A2B2C3",
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"spacegroup": 14
},
{
"id": "jvasp-45243",
"created_at": "2022-09-04T14:38:03.057924Z",
"updated_at": "2022-09-04T14:38:03.057939Z",
"structure_string": "Li4 Ti2 V2 O8\n1.0\n5.879163 -0.184984 -0.010704\n0.173206 5.879522 -0.010704\n-3.035103 -2.855660 4.165779\nLi Ti V O\n4 2 2 8\ndirect\n0.000001 0.500000 0.500001 Li\n0.500001 0.500001 0.500001 Li\n0.500000 0.000001 0.000000 Li\n0.500000 0.500001 0.000001 Li\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000001 0.500000 0.000000 V\n0.500000 0.000001 0.500001 V\n0.243425 0.756570 0.006808 O\n0.242015 0.238384 0.490203 O\n0.243431 0.756576 0.493194 O\n0.761617 0.757987 0.009799 O\n0.238384 0.242015 0.990203 O\n0.756570 0.243425 0.506808 O\n0.757987 0.761618 0.509799 O\n0.756576 0.243431 0.993194 O\n",
"nsites": 16,
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"elements": [
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"V",
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],
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"density_atomic": 0.11129727323047936,
"volume": 143.75913744864607,
"volume_molar": 5.410861007824587,
"formula_full": "Li4 Ti2 V2 O8",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 74
},
{
"id": "jvasp-101575",
"created_at": "2022-09-04T14:36:46.984972Z",
"updated_at": "2022-09-04T14:36:46.984990Z",
"structure_string": "Li2 Sm1 Al1\n1.0\n4.149639 0.000000 2.395795\n1.383213 3.912317 2.395795\n0.000000 0.000000 4.791590\nLi Sm Al\n2 1 1\ndirect\n0.250000 0.250000 0.249999 Li\n0.750000 0.750001 0.749998 Li\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.499999 Al\n",
"nsites": 4,
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],
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"density_atomic": 0.051420463618200796,
"volume": 77.79004152316043,
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"formula_full": "Li2 Sm1 Al1",
"formula_reduced": "Li2SmAl",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "jvasp-11703",
"created_at": "2022-09-04T14:38:06.746233Z",
"updated_at": "2022-09-04T14:38:06.746261Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746104 0.001988 -1.478684\n-0.860045 5.111562 -2.753599\n-0.001253 -0.000852 6.254269\nCa Mn O\n2 3 8\ndirect\n0.666545 0.724982 0.449963 Ca\n0.333455 0.275019 0.550038 Ca\n0.500001 0.999999 0.000000 Mn\n0.999999 0.740782 0.000001 Mn\n0.999998 0.259219 0.000001 Mn\n0.041439 0.396623 0.793248 O\n0.958562 0.603376 0.206753 O\n0.097648 0.903047 0.806093 O\n0.902353 0.096953 0.193907 O\n0.391857 0.323328 0.201277 O\n0.391858 0.877949 0.201277 O\n0.608144 0.122051 0.798724 O\n0.608145 0.676673 0.798724 O\n",
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],
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"volume": 151.71760766902335,
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"formula_full": "Ca2 Mn3 O8",
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"formula_anonymous": "A2B3C8",
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"spacegroup": 12
},
{
"id": "jvasp-42148",
"created_at": "2022-09-04T14:36:00.986483Z",
"updated_at": "2022-09-04T14:36:00.986512Z",
"structure_string": "Li2 V2 Ni2 O8\n1.0\n5.097519 0.008189 0.000000\n2.015791 4.682026 -0.000000\n0.000000 -0.000000 6.159695\nLi V Ni O\n2 2 2 8\ndirect\n0.335615 0.335615 0.750001 Li\n0.664385 0.664386 0.250000 Li\n0.352444 0.352445 0.250000 V\n0.647555 0.647556 0.750001 V\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.234983 0.234983 0.025379 O\n0.234983 0.234983 0.474621 O\n0.234307 0.731706 0.250000 O\n0.268296 0.765694 0.750001 O\n0.731705 0.234307 0.250000 O\n0.765693 0.268297 0.750001 O\n0.765017 0.765018 0.974621 O\n0.765017 0.765018 0.525380 O\n",
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],
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"density_atomic": 0.09529643075945299,
"volume": 146.91001424112898,
"volume_molar": 6.319377034383453,
"formula_full": "Li2 V2 Ni2 O8",
"formula_reduced": "LiVNiO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-11512",
"created_at": "2022-09-04T14:36:32.468670Z",
"updated_at": "2022-09-04T14:36:32.468704Z",
"structure_string": "Ca2 Mn3 O8\n1.0\n4.746147 0.001931 -1.478803\n-0.859985 5.111207 -2.753408\n-0.001396 -0.000614 6.254321\nCa Mn O\n2 3 8\ndirect\n0.666569 0.724993 0.449984 Ca\n0.333429 0.275009 0.550016 Ca\n0.499999 0.999999 -0.000000 Mn\n0.999999 0.740774 0.000000 Mn\n0.999999 0.259226 0.000000 Mn\n0.041443 0.396617 0.793234 O\n0.958556 0.603383 0.206766 O\n0.097642 0.903056 0.806110 O\n0.902357 0.096945 0.193890 O\n0.391857 0.323343 0.201276 O\n0.391856 0.877934 0.201276 O\n0.608144 0.122066 0.798724 O\n0.608143 0.676658 0.798724 O\n",
"nsites": 13,
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"volume": 151.71173197536055,
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"formula_full": "Ca2 Mn3 O8",
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"spacegroup": 12
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{
"id": "jvasp-8143",
"created_at": "2022-09-04T14:37:00.428571Z",
"updated_at": "2022-09-04T14:37:00.428592Z",
"structure_string": "Rb1 Sn1 S2\n1.0\n2.016195 1.164052 7.750271\n-2.016195 1.164052 7.750271\n-0.000000 -2.328101 7.750271\nRb Sn S\n1 1 2\ndirect\n0.822050 0.822050 0.822052 Rb\n0.989538 0.989538 0.989541 Sn\n0.590598 0.590598 0.590599 S\n0.387811 0.387811 0.387812 S\n",
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"formula_full": "Rb1 Sn1 S2",
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"spacegroup": 160
},
{
"id": "jvasp-34410",
"created_at": "2022-09-04T14:38:08.547384Z",
"updated_at": "2022-09-04T14:38:08.547411Z",
"structure_string": "Na8 Zn8 O12\n1.0\n6.232672 -0.000000 0.000000\n0.000000 6.232672 0.000000\n0.000000 -0.000000 9.415318\nNa Zn O\n8 8 12\ndirect\n0.746394 0.529728 0.644850 Na\n0.970272 0.246394 0.394850 Na\n0.470272 0.253606 0.855150 Na\n0.253606 0.470272 0.144850 Na\n0.029728 0.753605 0.894850 Na\n0.753605 0.029728 0.105150 Na\n0.529728 0.746394 0.355150 Na\n0.246394 0.970272 0.605150 Na\n0.745027 0.541514 0.114840 Zn\n0.958486 0.245027 0.864840 Zn\n0.245027 0.958486 0.135160 Zn\n0.541514 0.745027 0.885160 Zn\n0.458486 0.254973 0.385160 Zn\n0.041514 0.754973 0.364840 Zn\n0.254973 0.458486 0.614840 Zn\n0.754973 0.041514 0.635160 Zn\n0.742624 0.986933 0.844675 O\n0.317921 0.682078 0.750000 O\n0.242624 0.513067 0.405325 O\n0.486933 0.757376 0.094675 O\n0.757376 0.486933 0.905325 O\n0.682078 0.317921 0.250000 O\n0.986933 0.742624 0.155325 O\n0.817921 0.817921 0.500000 O\n0.513067 0.242624 0.594675 O\n0.013067 0.257376 0.655325 O\n0.257376 0.013067 0.344675 O\n0.182079 0.182079 0.000000 O\n",
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],
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"volume": 365.7493285356659,
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"formula_full": "Na8 Zn8 O12",
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"spacegroup": 96
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{
"id": "jvasp-119066",
"created_at": "2022-09-04T14:38:33.587836Z",
"updated_at": "2022-09-04T14:38:33.587856Z",
"structure_string": "Zn4 In1 S6\n1.0\n3.836820 -0.000000 0.000000\n-1.918409 3.322784 0.000000\n-0.000000 0.000000 18.148796\nZn In S\n4 1 6\ndirect\n0.333333 0.666666 0.208322 Zn\n0.666666 0.333333 0.791678 Zn\n0.333333 0.666666 0.616584 Zn\n0.666666 0.333333 0.383416 Zn\n0.000000 0.000000 0.000000 In\n0.333333 0.666666 0.078653 S\n0.666666 0.333333 0.921347 S\n0.333333 0.666666 0.749082 S\n0.666666 0.333333 0.250918 S\n0.333333 0.666666 0.423687 S\n0.666666 0.333333 0.576313 S\n",
"nsites": 11,
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],
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"density": 4.0824504687456535,
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"volume": 231.3776228352473,
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"formula_full": "Zn4 In1 S6",
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"formula_anonymous": "AB4C6",
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"spacegroup": 164
}
]
}