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{
"id": "jvasp-96784",
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"structure_string": "Sr8 Rh4 F28\n1.0\n5.526801 0.011828 0.000000\n-0.129647 8.670283 0.000000\n0.000000 0.000000 11.735853\nSr Rh F\n8 4 28\ndirect\n0.773984 0.845581 0.559642 Sr\n0.226015 0.654418 0.059642 Sr\n0.226015 0.154419 0.440357 Sr\n0.773984 0.345581 0.940357 Sr\n0.234983 0.554792 0.707742 Sr\n0.765016 0.945208 0.207742 Sr\n0.765017 0.445208 0.292258 Sr\n0.234983 0.054792 0.792258 Sr\n0.687963 0.320835 0.632556 Rh\n0.312037 0.179165 0.132557 Rh\n0.687963 0.820835 0.867443 Rh\n0.312036 0.679165 0.367443 Rh\n0.761982 0.043100 0.835359 F\n0.418872 0.396977 0.101345 F\n0.238017 0.956900 0.164641 F\n0.761982 0.543099 0.664641 F\n0.238018 0.456900 0.335359 F\n0.010723 0.212617 0.226739 F\n0.514411 0.687010 0.223694 F\n0.514411 0.187010 0.276306 F\n0.485588 0.312990 0.776306 F\n0.989277 0.287383 0.726739 F\n0.581127 0.103023 0.601345 F\n0.485588 0.812990 0.723693 F\n0.581127 0.603023 0.898655 F\n0.866754 0.824498 0.015697 F\n0.617179 0.126045 0.053966 F\n0.382820 0.373955 0.553966 F\n0.382820 0.873955 0.946034 F\n0.617179 0.626045 0.446034 F\n0.010722 0.712617 0.273261 F\n0.133245 0.675501 0.515697 F\n0.133245 0.175501 0.984303 F\n0.866755 0.324499 0.484303 F\n0.894101 0.489114 0.105448 F\n0.105898 0.010886 0.605448 F\n0.105898 0.510885 0.894551 F\n0.894101 0.989114 0.394552 F\n0.418872 0.896977 0.398655 F\n0.989277 0.787383 0.773261 F\n",
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{
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"structure_string": "Te4 W2 Cl12\n1.0\n6.472556 0.079764 -1.533241\n-0.279866 7.601486 -1.575242\n-0.097188 -0.084849 11.467288\nTe W Cl\n4 2 12\ndirect\n0.739331 0.850819 0.494174 Te\n0.617951 0.096407 0.673664 Te\n0.260668 0.149181 0.505826 Te\n0.382048 0.903593 0.326336 Te\n0.791175 0.329147 0.195360 W\n0.208825 0.670853 0.804640 W\n0.920998 0.046976 0.217486 Cl\n0.335342 0.390238 0.818538 Cl\n0.269962 0.630150 0.608385 Cl\n0.079001 0.953024 0.782514 Cl\n0.140353 0.711366 0.995569 Cl\n0.878251 0.551895 0.716977 Cl\n0.664657 0.609762 0.181463 Cl\n0.467129 0.202862 0.111917 Cl\n0.859647 0.288634 0.004432 Cl\n0.730038 0.369850 0.391616 Cl\n0.532871 0.797138 0.888084 Cl\n0.121748 0.448106 0.283023 Cl\n",
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{
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"structure_string": "U7 Te12\n1.0\n6.217214 -10.768531 0.000000\n6.217214 10.768530 0.000000\n0.000000 0.000000 4.200920\nU Te\n7 12\ndirect\n0.844887 0.567692 0.000000 U\n0.432307 0.277194 0.000000 U\n0.722805 0.155112 0.000000 U\n0.291004 0.839819 0.500000 U\n0.160181 0.451185 0.500000 U\n0.548815 0.708995 0.500000 U\n0.000000 0.000000 0.000000 U\n0.996987 0.785810 0.500000 Te\n0.214190 0.211176 0.500000 Te\n0.788824 0.003012 0.500000 Te\n0.614812 0.475775 0.500000 Te\n0.491472 0.863886 0.000000 Te\n0.744197 0.751888 0.000000 Te\n0.136113 0.627586 0.000000 Te\n0.860962 0.385187 0.500000 Te\n0.007691 0.255802 0.000000 Te\n0.248111 0.992309 0.000000 Te\n0.372413 0.508527 0.000000 Te\n0.524224 0.139037 0.500000 Te\n",
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{
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"updated_at": "2022-09-04T14:38:45.812579Z",
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"structure_string": "Ca16 C4 N16\n1.0\n3.554153 -0.000000 0.000000\n0.000000 11.433818 0.000000\n0.000000 0.000000 13.849219\nCa C N\n16 4 16\ndirect\n0.250000 0.139738 0.239935 Ca\n0.749999 0.386647 0.327897 Ca\n0.250000 0.613353 0.672103 Ca\n0.749999 0.886647 0.172103 Ca\n0.250000 0.113353 0.827897 Ca\n0.749999 0.620675 0.460372 Ca\n0.250000 0.379325 0.539628 Ca\n0.749999 0.120675 0.039628 Ca\n0.250000 0.879325 0.960372 Ca\n0.749999 0.123552 0.615577 Ca\n0.250000 0.876448 0.384423 Ca\n0.749999 0.623552 0.884423 Ca\n0.250000 0.376448 0.115577 Ca\n0.749999 0.360262 0.739935 Ca\n0.250000 0.639738 0.260065 Ca\n0.749999 0.860262 0.760065 Ca\n0.749999 0.139467 0.412836 C\n0.250000 0.860533 0.587164 C\n0.749999 0.639467 0.087164 C\n0.250000 0.360533 0.912836 C\n0.250000 0.233819 0.684567 N\n0.749999 0.766181 0.315433 N\n0.749999 0.499644 0.616636 N\n0.250000 0.500356 0.383364 N\n0.749999 -0.000356 0.883364 N\n0.250000 0.000356 0.116636 N\n0.749999 0.266181 0.184567 N\n0.749999 0.233138 0.457861 N\n0.749999 0.733138 0.042139 N\n0.250000 0.266862 0.957861 N\n0.749999 0.045034 0.368398 N\n0.250000 0.954966 0.631602 N\n0.749999 0.545034 0.131602 N\n0.250000 0.454966 0.868398 N\n0.250000 0.766862 0.542139 N\n0.250000 0.733819 0.815433 N\n",
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{
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"created_at": "2022-09-04T14:38:31.603335Z",
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"structure_string": "La10 B2 Pb6\n1.0\n9.712693 -0.000000 0.000000\n-4.856346 8.411439 0.000000\n-0.000000 -0.000000 6.889300\nLa B Pb\n10 2 6\ndirect\n0.666666 0.333333 -0.000000 La\n-0.000000 0.774038 0.250000 La\n0.225962 0.225962 0.250000 La\n-0.000000 0.225962 0.750000 La\n0.225962 0.000000 0.750000 La\n0.774038 0.000000 0.250000 La\n0.666666 0.333333 0.500000 La\n0.333333 0.666667 0.500000 La\n0.333333 0.666667 -0.000000 La\n0.774038 0.774038 0.750000 La\n0.000000 0.000000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.404358 0.000000 0.250000 Pb\n0.404358 0.404358 0.750000 Pb\n0.595641 0.000000 0.750000 Pb\n-0.000000 0.595642 0.750000 Pb\n0.595641 0.595642 0.250000 Pb\n-0.000000 0.404358 0.250000 Pb\n",
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"structure_string": "K2 Sn12 Au8\n1.0\n6.638034 -0.022197 -1.508319\n-1.345193 6.495609 -1.507166\n-0.009655 -0.009472 13.070946\nK Sn Au\n2 12 8\ndirect\n0.375000 0.625019 0.250012 K\n0.625000 0.374981 0.749988 K\n0.242104 0.489479 0.479960 Sn\n0.262200 0.009542 0.519996 Sn\n0.020695 0.979348 0.249993 Sn\n0.990353 0.737720 0.980005 Sn\n0.737801 0.990458 0.480004 Sn\n0.270715 0.729346 0.750010 Sn\n0.510419 0.757807 0.020034 Sn\n0.009648 0.262280 0.019995 Sn\n0.757897 0.510521 0.520040 Sn\n0.729285 0.270654 0.249990 Sn\n0.489582 0.242193 0.979966 Sn\n0.979305 0.020652 0.750007 Sn\n0.687853 0.937795 0.875673 Au\n0.567245 0.817303 0.634560 Au\n0.937791 0.687833 0.375648 Au\n0.062210 0.312167 0.624352 Au\n0.312147 0.062205 0.124327 Au\n0.817285 0.567238 0.134533 Au\n0.182715 0.432762 0.865467 Au\n0.432756 0.182697 0.365440 Au\n",
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"structure_string": "Cu1 Sb1 Pd2\n1.0\n-8.369513 0.000000 -4.832140\n-8.094362 -0.120038 4.355567\n-5.431371 7.412037 -0.256869\nCu Sb Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 -0.000000 -0.000000 Sb\n0.748763 -0.000000 -0.000000 Pd\n0.251237 -0.000000 -0.000000 Pd\n",
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"structure_string": "Hg8 C4 N8 Cl8\n1.0\n7.820753 -0.026848 0.000000\n-2.299422 7.976796 0.000000\n0.000000 0.000000 9.036940\nHg C N Cl\n8 4 8 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.769011 0.891842 0.180223 Hg\n0.230989 0.108158 0.819777 Hg\n0.000000 0.500000 0.000000 Hg\n0.269011 0.891842 0.319777 Hg\n0.730989 0.108158 0.680223 Hg\n0.500000 0.500000 0.000000 Hg\n0.000000 0.500000 0.500000 Hg\n0.931383 0.137462 0.408862 C\n0.068617 0.862538 0.591138 C\n0.431383 0.137462 0.091138 C\n0.568617 0.862538 0.908862 C\n0.401960 0.233414 0.993443 N\n0.098040 0.766586 0.493443 N\n0.465063 0.038526 0.176844 N\n0.534937 0.961475 0.823156 N\n0.965063 0.038526 0.323156 N\n0.034937 0.961475 0.676844 N\n0.901959 0.233414 0.506557 N\n0.598040 0.766586 0.006557 N\n0.920217 0.196744 0.981141 Cl\n0.748152 0.511763 0.247826 Cl\n0.079783 0.803256 0.018859 Cl\n0.579783 0.803256 0.481141 Cl\n0.248152 0.511763 0.252174 Cl\n0.420217 0.196744 0.518859 Cl\n0.251848 0.488238 0.752174 Cl\n0.751848 0.488238 0.747826 Cl\n",
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"volume_molar": 12.113268414285006,
"formula_full": "Hg8 C4 N8 Cl8",
"formula_reduced": "Hg2C(NCl)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 2.1549691192857137,
"spacegroup": 14
},
{
"id": "jvasp-23189",
"created_at": "2022-09-04T14:37:51.413022Z",
"updated_at": "2022-09-04T14:37:51.413049Z",
"structure_string": "Na4 Sr2 V8 O24\n1.0\n10.636181 0.000000 0.000000\n0.000000 10.636181 0.000000\n0.000000 -0.000000 4.979301\nNa Sr V O\n4 2 8 24\ndirect\n0.250000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.500000 0.216587 0.000000 V\n0.716587 0.000000 0.000000 V\n0.283413 0.000000 0.000000 V\n0.000000 0.716587 0.000000 V\n0.783413 0.500000 0.000000 V\n0.500000 0.783413 0.000000 V\n0.216587 0.500000 0.000000 V\n0.000000 0.283413 0.000000 V\n0.696350 0.569766 0.236306 O\n0.117193 0.382807 0.840668 O\n0.882807 0.617193 0.840668 O\n0.617193 0.117193 0.840668 O\n0.382807 0.882807 0.840668 O\n0.382807 0.117193 0.159332 O\n0.117193 0.617193 0.159332 O\n0.882807 0.382807 0.159332 O\n0.617193 0.882807 0.159332 O\n0.569766 0.303650 0.236306 O\n0.696350 0.430233 0.763694 O\n0.803650 0.930233 0.763694 O\n0.430233 0.303650 0.763694 O\n0.569766 0.696350 0.763694 O\n0.196350 0.069766 0.763694 O\n0.069766 0.803650 0.763694 O\n0.930233 0.196350 0.763694 O\n0.303650 0.430233 0.236306 O\n0.803650 0.069766 0.236306 O\n0.196350 0.930233 0.236306 O\n0.069766 0.196350 0.236306 O\n0.930233 0.803650 0.236306 O\n0.303650 0.569766 0.763694 O\n0.430233 0.696350 0.236306 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
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"V",
"O"
],
"chemical_system": "Na-O-Sr-V",
"density": 3.1209659669065313,
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"volume_molar": 8.927032679358488,
"formula_full": "Na4 Sr2 V8 O24",
"formula_reduced": "Na2SrV4O12",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 125
}
]
}