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{
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"results": [
{
"id": "jvasp-36804",
"created_at": "2022-09-04T14:38:02.505440Z",
"updated_at": "2022-09-04T14:38:02.505450Z",
"structure_string": "Ag2 Pb2 O4\n1.0\n1.511700 3.053280 0.929305\n5.617187 -3.055817 0.902568\n0.008030 -0.004253 -6.709145\nAg Pb O\n2 2 4\ndirect\n0.749923 0.799614 0.499847 Ag\n0.250077 0.200386 0.500154 Ag\n0.500000 -0.000000 0.000000 Pb\n-0.000000 0.500000 -0.000000 Pb\n0.911449 0.828890 0.822898 O\n0.410847 0.262602 0.821694 O\n0.589153 0.737399 0.178307 O\n0.088552 0.171111 0.177103 O\n",
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{
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"created_at": "2022-09-04T14:38:02.882480Z",
"updated_at": "2022-09-04T14:38:02.882512Z",
"structure_string": "Cr1 Br2\n1.0\n3.651849 -0.000000 0.000000\n-1.825924 3.566494 -0.265379\n0.000000 -0.042222 6.153173\nCr Br\n1 2\ndirect\n0.000000 0.000000 0.000000 Cr\n0.648043 0.296084 0.244536 Br\n0.351958 0.703916 0.755463 Br\n",
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{
"id": "jvasp-24941",
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"updated_at": "2022-09-04T14:38:03.189518Z",
"structure_string": "Rb4 Sb8 O22\n1.0\n7.284764 0.003438 -0.609254\n-0.235432 7.147468 -2.774853\n0.011304 -0.006171 10.585797\nRb Sb O\n4 8 22\ndirect\n0.745468 0.491887 0.983776 Rb\n0.005009 0.733438 0.466877 Rb\n0.254531 0.508113 0.016225 Rb\n0.994990 0.266562 0.533124 Rb\n0.435276 0.916667 0.348690 Sb\n0.902701 0.927767 0.855538 Sb\n0.618004 0.075692 0.151381 Sb\n0.381995 0.924309 0.848621 Sb\n0.435275 0.432027 0.348690 Sb\n0.564724 0.083334 0.651311 Sb\n0.097298 0.072233 0.144463 Sb\n0.564725 0.567973 0.651311 Sb\n0.430302 0.656347 0.824203 O\n0.430298 0.167852 0.824201 O\n0.332786 0.476240 0.528264 O\n0.345045 0.023914 0.047827 O\n0.645813 0.339938 0.679880 O\n0.812862 0.671445 0.741106 O\n0.332786 0.052026 0.528265 O\n-0.000000 0.171606 -0.000001 O\n0.187138 0.328556 0.258895 O\n0.492271 0.833551 0.667105 O\n0.507728 0.166449 0.332896 O\n0.569701 0.832149 0.175800 O\n0.000000 0.828394 0.000002 O\n0.812861 0.069652 0.741103 O\n0.354187 0.660063 0.320121 O\n0.654954 0.976087 0.952174 O\n0.569697 0.343653 0.175798 O\n0.667214 0.947974 0.471736 O\n0.132621 0.881091 0.762191 O\n0.667214 0.523761 0.471737 O\n0.187138 0.930348 0.258898 O\n0.867378 0.118910 0.237810 O\n",
"nsites": 34,
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"elements": [
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"volume": 551.1092884087573,
"volume_molar": 9.761346202767566,
"formula_full": "Rb4 Sb8 O22",
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"formula_anonymous": "A2B4C11",
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"spacegroup": 12
},
{
"id": "jvasp-12122",
"created_at": "2022-09-04T14:38:03.410142Z",
"updated_at": "2022-09-04T14:38:03.410165Z",
"structure_string": "Sc4 I4 O4\n1.0\n3.797550 -0.000016 -0.758280\n-0.085967 7.219522 -0.430264\n-0.004321 0.004902 9.862892\nSc I O\n4 4 4\ndirect\n0.299214 0.383914 0.598460 Sc\n0.699315 0.117457 0.398588 Sc\n0.700786 0.616084 0.401540 Sc\n0.300684 0.882541 0.601412 Sc\n0.101825 0.351775 0.203329 I\n0.416630 0.155916 0.833672 I\n0.583369 0.844083 0.166328 I\n0.898175 0.648224 0.796671 I\n0.244573 0.628059 0.489152 O\n0.755707 0.879912 0.511428 O\n0.755427 0.371940 0.510848 O\n0.244293 0.120086 0.488572 O\n",
"nsites": 12,
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"elements": [
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"I",
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"density": 4.614783354725051,
"density_atomic": 0.04438024145369742,
"volume": 270.3905974130353,
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"formula_full": "Sc4 I4 O4",
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"spacegroup": 12
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{
"id": "jvasp-29345",
"created_at": "2022-09-04T14:38:03.486720Z",
"updated_at": "2022-09-04T14:38:03.486744Z",
"structure_string": "Th2 Te4 I4\n1.0\n6.768960 -0.027545 3.607969\n2.458822 7.240247 1.310836\n-0.022130 -0.013587 8.194051\nTh Te I\n2 4 4\ndirect\n0.858130 0.000018 0.283716 Th\n0.141870 0.999983 0.716284 Th\n0.131972 0.654953 0.000018 Te\n0.868027 0.345047 0.999983 Te\n0.653858 0.121163 0.999957 Te\n0.346142 0.878838 0.000043 Te\n0.022363 0.255217 0.415926 I\n0.561662 0.744846 0.415844 I\n0.977636 0.744784 0.584074 I\n0.438337 0.255154 0.584157 I\n",
"nsites": 10,
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"elements": [
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"chemical_system": "I-Te-Th",
"density": 6.11119769327916,
"density_atomic": 0.024831416046372606,
"volume": 402.7156558983598,
"volume_molar": 24.25210366075647,
"formula_full": "Th2 Te4 I4",
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{
"id": "jvasp-79549",
"created_at": "2022-09-04T14:38:03.495696Z",
"updated_at": "2022-09-04T14:38:03.495734Z",
"structure_string": "Na1 N3\n1.0\n2.548963 1.789685 -1.739835\n2.473674 -1.787409 -1.876021\n0.607973 -0.292739 -6.704586\nNa N\n1 3\ndirect\n0.874997 0.125002 -0.000003 Na\n0.875005 0.124988 0.500002 N\n0.692003 0.041224 0.723940 N\n0.057995 0.208780 0.276061 N\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.07122974731857915,
"volume": 56.156313205910585,
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"formula_full": "Na1 N3",
"formula_reduced": "NaN3",
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"spacegroup": 12
},
{
"id": "jvasp-58258",
"created_at": "2022-09-04T14:38:03.760695Z",
"updated_at": "2022-09-04T14:38:03.760705Z",
"structure_string": "Na2 Y2 P2 O8 F2\n1.0\n5.537027 -0.002375 1.246109\n1.170458 5.411905 1.246109\n-0.001529 -0.001234 6.503067\nNa Y P O F\n2 2 2 8 2\ndirect\n0.704879 0.295122 0.500000 Na\n0.295121 0.704879 0.500000 Na\n0.282704 0.282704 0.117836 Y\n0.717296 0.717297 0.882165 Y\n0.153292 0.153292 0.723558 P\n0.846709 0.846708 0.276442 P\n0.018635 0.018635 0.274305 O\n0.981366 0.981366 0.725696 O\n0.258614 0.258615 0.491762 O\n0.741386 0.741386 0.508239 O\n0.369036 0.016862 0.846235 O\n0.630964 0.983138 0.153765 O\n0.983139 0.630964 0.153765 O\n0.016861 0.369037 0.846236 O\n0.480301 0.480301 0.808893 F\n0.519700 0.519699 0.191108 F\n",
"nsites": 16,
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"elements": [
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"P",
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"F"
],
"chemical_system": "F-Na-O-P-Y",
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"density_atomic": 0.08209122058102634,
"volume": 194.9051297660698,
"volume_molar": 7.335913289358364,
"formula_full": "Na2 Y2 P2 O8 F2",
"formula_reduced": "NaYPO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 12
},
{
"id": "jvasp-13917",
"created_at": "2022-09-04T14:38:03.782809Z",
"updated_at": "2022-09-04T14:38:03.782839Z",
"structure_string": "Na5 Zr2 F13\n1.0\n5.649853 0.000000 -0.000000\n-2.824927 5.868919 -0.579199\n-0.000000 0.398444 9.115571\nNa Zr F\n5 2 13\ndirect\n0.809224 0.618450 0.111887 Na\n0.662598 0.325196 0.578340 Na\n-0.000000 -0.000000 0.500000 Na\n0.337401 0.674803 0.421659 Na\n0.190775 0.381549 0.888113 Na\n0.081617 0.163236 0.219493 Zr\n0.918381 0.836764 0.780507 Zr\n0.835070 0.110891 0.730815 F\n0.164929 0.889109 0.269185 F\n0.638506 0.705211 0.606412 F\n0.361493 0.294788 0.393588 F\n0.933293 0.294788 0.393588 F\n0.406814 0.349503 0.110751 F\n0.057311 0.650497 0.889248 F\n0.593185 0.650497 0.889248 F\n0.942688 0.349503 0.110751 F\n0.000000 0.000000 0.000000 F\n0.724178 0.889109 0.269185 F\n0.275821 0.110891 0.730815 F\n0.066706 0.705211 0.606412 F\n",
"nsites": 20,
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],
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"density": 2.977827903833399,
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"volume": 303.56279484224126,
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"formula_full": "Na5 Zr2 F13",
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{
"id": "jvasp-27170",
"created_at": "2022-09-04T14:38:04.676690Z",
"updated_at": "2022-09-04T14:38:04.676722Z",
"structure_string": "Mn1 H4 Cl2 O2\n1.0\n3.659156 0.105066 -0.420452\n-0.778825 5.528735 -0.843088\n0.126970 -0.053920 5.644931\nMn H Cl O\n1 4 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.837174 0.601526 0.229129 H\n0.162825 0.770871 0.398473 H\n0.162826 0.398474 0.770871 H\n0.837175 0.229129 0.601526 H\n0.444996 0.753993 0.753993 Cl\n0.555003 0.246007 0.246006 Cl\n-0.000001 0.753960 0.246039 O\n-0.000000 0.246039 0.753960 O\n",
"nsites": 9,
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"elements": [
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],
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"density": 2.3422387628747305,
"density_atomic": 0.07842343383998335,
"volume": 114.76161600324426,
"volume_molar": 7.679006726851173,
"formula_full": "Mn1 H4 Cl2 O2",
"formula_reduced": "MnH4(ClO)2",
"formula_anonymous": "AB2C2D4",
"energy_above_hull": 2.4549480418199234,
"spacegroup": 12
},
{
"id": "jvasp-44645",
"created_at": "2022-09-04T14:38:03.984593Z",
"updated_at": "2022-09-04T14:38:03.984620Z",
"structure_string": "Mn4 Ni1 O8\n1.0\n-0.058765 2.972402 -5.029060\n1.583912 -2.515920 -5.029060\n-5.032244 1.483821 -2.577568\nMn Ni O\n4 1 8\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n-0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.465230 0.264308 0.799077 O\n0.986203 0.278741 0.778477 O\n0.500262 0.764682 0.778478 O\n0.975974 0.751477 0.775501 O\n0.024026 0.248524 0.224498 O\n0.499738 0.235319 0.221521 O\n0.013797 0.721260 0.221522 O\n0.534770 0.735693 0.200922 O\n",
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"density": 4.876818730271545,
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"volume": 138.39160952611343,
"volume_molar": 6.41087501976317,
"formula_full": "Mn4 Ni1 O8",
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"spacegroup": 12
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{
"id": "jvasp-29266",
"created_at": "2022-09-04T14:38:04.236790Z",
"updated_at": "2022-09-04T14:38:04.236800Z",
"structure_string": "Tb5 Br8\n1.0\n3.780344 -0.000000 0.704581\n1.697954 9.808444 1.383615\n-0.011547 -0.186178 10.555731\nTb Br\n5 8\ndirect\n0.155159 0.359738 0.329942 Tb\n0.844838 0.640261 0.670057 Tb\n0.483300 0.648304 0.385095 Tb\n0.516698 0.351696 0.614905 Tb\n0.000000 0.000000 0.000000 Tb\n0.039695 0.159656 0.760953 Br\n0.960303 0.840343 0.239047 Br\n0.709902 0.154528 0.425667 Br\n0.290096 0.845471 0.574333 Br\n0.362288 0.177702 0.097720 Br\n0.329655 0.497538 0.843150 Br\n0.670342 0.502461 0.156850 Br\n0.637709 0.822297 0.902279 Br\n",
"nsites": 13,
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"elements": [
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],
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"density": 6.070364303319456,
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"volume": 392.2299142836044,
"volume_molar": 18.16972118537385,
"formula_full": "Tb5 Br8",
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"formula_anonymous": "A5B8",
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"spacegroup": 12
},
{
"id": "jvasp-76906",
"created_at": "2022-09-04T14:38:04.317926Z",
"updated_at": "2022-09-04T14:38:04.317943Z",
"structure_string": "Na1 Hg2 Bi1\n1.0\n-8.708758 -0.359431 -9.991424\n-4.912758 -1.699838 -1.926922\n-4.303506 3.302189 -5.276802\nNa Hg Bi\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.746699 0.000168 0.022960 Hg\n0.253299 -0.000164 0.977042 Hg\n0.499999 0.000001 0.000001 Bi\n",
"nsites": 4,
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],
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"density": 9.736073967582957,
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"formula_full": "Na1 Hg2 Bi1",
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"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 12
}
]
}