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{
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{
"id": "jvasp-47704",
"created_at": "2022-09-04T14:37:28.609416Z",
"updated_at": "2022-09-04T14:37:28.609441Z",
"structure_string": "Rb2 Al2 H16 N8\n1.0\n7.302539 0.000000 -0.000000\n-0.000000 7.302539 -0.000000\n-0.000000 -0.000000 5.016771\nRb Al H N\n2 2 16 8\ndirect\n0.500000 -0.000000 0.688911 Rb\n0.000000 0.500000 0.311089 Rb\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.791235 0.336163 0.810999 H\n0.631755 0.634970 0.424002 H\n0.836163 0.708765 0.810999 H\n0.365030 0.631755 0.575998 H\n0.634970 0.368245 0.575998 H\n0.163837 0.291235 0.810999 H\n0.208765 0.663837 0.810999 H\n0.368245 0.365030 0.424002 H\n0.131755 0.134970 0.575998 H\n0.336163 0.208765 0.189001 H\n0.865030 0.131755 0.424002 H\n0.134970 0.868245 0.424002 H\n0.663837 0.791235 0.189001 H\n0.868245 0.865030 0.575998 H\n0.708765 0.163837 0.189001 H\n0.291235 0.836163 0.189001 H\n0.675726 0.408858 0.762457 N\n0.091142 0.175726 0.762457 N\n0.824274 0.091142 0.237543 N\n0.175726 -0.091142 0.237543 N\n-0.091142 0.824274 0.762457 N\n0.591143 0.675726 0.237543 N\n0.324274 0.591143 0.762457 N\n0.408858 0.324274 0.237543 N\n",
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{
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"structure_string": "Te9 Mo8 S7\n1.0\n1.868929 2.841536 0.000305\n-7.828683 9.219922 0.043413\n-1.534598 3.043426 14.407517\nTe Mo S\n9 8 7\ndirect\n0.271281 0.674618 0.108072 Te\n0.704891 0.350184 0.889981 Te\n0.033318 0.412245 0.108765 Te\n0.476769 0.075011 0.896573 Te\n0.702905 0.104275 0.385491 Te\n0.790618 0.144959 0.128723 Te\n0.478919 0.825847 0.390305 Te\n0.269657 0.922821 0.615205 Te\n0.046678 0.648655 0.609473 Te\n0.335891 0.033221 0.261636 Mo\n0.166783 0.456909 0.752763 Mo\n0.085914 0.787256 0.253508 Mo\n0.913686 0.203430 0.765925 Mo\n0.832931 0.547306 0.239384 Mo\n0.665950 0.957698 0.752848 Mo\n0.576678 0.300802 0.244919 Mo\n0.419738 0.710692 0.739266 Mo\n0.513627 0.155821 0.661275 S\n0.522322 0.899320 0.156571 S\n0.968131 0.359382 0.344832 S\n0.236236 0.590881 0.345602 S\n0.969708 0.608330 0.844044 S\n0.235254 0.840532 0.848559 S\n0.782138 0.389805 0.656285 S\n",
"nsites": 24,
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"elements": [
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"Mo",
"S"
],
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"density": 6.253780925266089,
"density_atomic": 0.04222940263514981,
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"formula_full": "Te9 Mo8 S7",
"formula_reduced": "Te9Mo8S7",
"formula_anonymous": "A7B8C9",
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"spacegroup": 8
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{
"id": "jvasp-8472",
"created_at": "2022-09-04T14:37:03.198113Z",
"updated_at": "2022-09-04T14:37:03.198136Z",
"structure_string": "Np1 Mn2 Ge2\n1.0\n3.823833 -0.000000 -1.330647\n-0.463049 3.795692 -1.330647\n-0.203153 -0.229442 5.575732\nNp Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.750000 0.250000 0.499999 Mn\n0.250000 0.750000 0.499999 Mn\n0.627708 0.627708 0.255415 Ge\n0.372292 0.372292 0.744584 Ge\n",
"nsites": 5,
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"elements": [
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"density": 10.398595580665582,
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"volume": 78.5918067464449,
"volume_molar": 9.465818456196176,
"formula_full": "Np1 Mn2 Ge2",
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},
{
"id": "jvasp-59647",
"created_at": "2022-09-04T14:37:53.323350Z",
"updated_at": "2022-09-04T14:37:53.323364Z",
"structure_string": "U6 Se8\n1.0\n7.070125 0.000000 -2.499667\n-3.535063 6.122909 -2.499667\n0.000000 0.000000 7.499000\nU Se\n6 8\ndirect\n0.750001 0.875000 0.125000 U\n0.625001 0.375000 0.250000 U\n0.875001 0.125000 0.750000 U\n0.125000 0.750000 0.875000 U\n0.375000 0.250000 0.625000 U\n0.250001 0.625000 0.375000 U\n0.652734 0.652733 0.652733 Se\n0.347267 0.500000 -0.000000 Se\n0.500000 -0.000000 0.347267 Se\n0.000000 0.347267 0.500000 Se\n0.500000 -0.000000 0.847267 Se\n0.000000 0.847267 0.500000 Se\n0.152734 0.152733 0.152733 Se\n0.847267 0.500000 -0.000000 Se\n",
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"volume": 324.62970022019385,
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"formula_full": "U6 Se8",
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},
{
"id": "jvasp-85362",
"created_at": "2022-09-04T14:35:52.677953Z",
"updated_at": "2022-09-04T14:35:52.677980Z",
"structure_string": "Fe13 Ge3\n1.0\n5.712608 0.000155 -0.000007\n-0.000057 5.713287 -0.000051\n-0.000037 0.000121 5.712959\nFe Ge\n13 3\ndirect\n0.252811 0.252865 0.747200 Fe\n0.252855 0.252807 0.252792 Fe\n0.252781 0.747146 0.747177 Fe\n0.747165 0.747214 0.252846 Fe\n0.747144 0.252782 0.252818 Fe\n0.499981 -0.000001 0.500047 Fe\n0.500001 0.499995 0.500001 Fe\n0.747197 0.252832 0.747186 Fe\n0.252831 0.747193 0.252825 Fe\n-0.000001 0.499978 0.499951 Fe\n0.747213 0.747161 0.747153 Fe\n0.500013 0.500026 0.000003 Fe\n0.000013 -0.000007 -0.000002 Fe\n0.500002 0.999974 0.999943 Ge\n0.000011 0.000033 0.500003 Ge\n-0.000025 0.499999 0.000056 Ge\n",
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"formula_full": "Fe13 Ge3",
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{
"id": "jvasp-102139",
"created_at": "2022-09-04T14:37:11.470601Z",
"updated_at": "2022-09-04T14:37:11.470611Z",
"structure_string": "Zr2 Tc1 Ni1\n1.0\n3.984106 -0.000000 2.300225\n1.328035 3.756251 2.300225\n-0.000000 -0.000000 4.600449\nZr Tc Ni\n2 1 1\ndirect\n0.250001 0.250000 0.250000 Zr\n0.750002 0.750000 0.750001 Zr\n0.000000 0.000000 0.000000 Tc\n0.500001 0.500000 0.500001 Ni\n",
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"density": 8.1798284571099,
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"formula_full": "Zr2 Tc1 Ni1",
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},
{
"id": "jvasp-42437",
"created_at": "2022-09-04T14:37:29.529228Z",
"updated_at": "2022-09-04T14:37:29.529265Z",
"structure_string": "Ti1 Mn1 V4 O12\n1.0\n6.706343 -0.028169 -0.047890\n-0.742167 6.665209 0.047890\n-1.443402 1.297068 5.266675\nTi Mn V O\n1 1 4 12\ndirect\n0.913830 0.913831 0.250000 Ti\n0.084817 0.084817 0.750001 Mn\n0.197511 0.604811 0.762741 V\n0.389040 0.801124 0.261216 V\n0.604811 0.197510 0.737260 V\n0.801123 0.389041 0.238785 V\n0.817173 0.027701 0.859604 O\n0.616018 0.331365 0.421947 O\n0.634168 0.920402 0.248037 O\n0.668861 0.386302 0.925137 O\n0.331365 0.616018 0.078054 O\n0.182037 0.969899 0.122821 O\n0.386302 0.668861 0.574864 O\n0.920402 0.634168 0.251964 O\n0.097485 0.357455 0.774121 O\n0.027702 0.817173 0.640397 O\n0.357455 0.097485 0.725880 O\n0.969899 0.182037 0.377180 O\n",
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"spacegroup": 5
},
{
"id": "jvasp-28533",
"created_at": "2022-09-04T14:37:30.112657Z",
"updated_at": "2022-09-04T14:37:30.112689Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360012 0.000537 -0.000087\n-1.680452 2.906258 0.139526\n0.000745 0.990814 20.107038\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.589320 0.179151 0.579822 Te\n0.525341 0.051235 0.770197 Te\n0.439740 0.879400 0.025213 Mo\n0.669587 0.338715 0.340689 Mo\n0.223963 0.448485 0.675087 W\n0.800943 0.601783 0.942237 Se\n0.745207 0.490330 0.108180 Se\n0.310870 0.621304 0.416262 S\n0.361627 0.722796 0.265156 S\n",
"nsites": 9,
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"volume": 195.9002549739275,
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"formula_full": "Te2 Mo2 W1 Se2 S2",
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{
"id": "jvasp-28568",
"created_at": "2022-09-04T14:36:07.971449Z",
"updated_at": "2022-09-04T14:36:07.971476Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.360176 0.000000 0.000000\n-1.680088 2.906744 0.139395\n0.000000 0.994071 20.100819\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.586656 0.173309 0.588367 Te\n0.522620 0.045239 0.778807 Te\n0.441435 0.882870 0.020884 Mo\n0.670576 0.341153 0.336476 Mo\n0.221299 0.442599 0.683633 W\n0.309345 0.618691 0.419474 Se\n0.365142 0.730285 0.253468 Se\n0.800179 0.600358 0.945293 S\n0.749346 0.498691 0.096440 S\n",
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{
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"created_at": "2022-09-04T14:38:42.312961Z",
"updated_at": "2022-09-04T14:38:42.312980Z",
"structure_string": "Sr6 Ir4 N8\n1.0\n7.364437 0.042641 -0.237745\n-5.903369 7.175533 0.000000\n0.011325 0.009317 5.551675\nSr Ir N\n6 4 8\ndirect\n0.236973 0.967076 0.056230 Sr\n0.763027 0.730102 0.443772 Sr\n0.763027 0.032924 0.943772 Sr\n0.236974 0.269898 0.556230 Sr\n0.000000 0.596677 0.750001 Sr\n0.000000 0.403323 0.250000 Sr\n0.532197 0.379686 0.086184 Ir\n0.467804 0.847490 0.413818 Ir\n0.532197 0.152510 0.586184 Ir\n0.467804 0.620314 0.913818 Ir\n0.328691 0.729823 0.075694 N\n0.214127 0.936973 0.540238 N\n0.785875 0.722847 0.959764 N\n0.785874 0.063026 0.459764 N\n0.214126 0.277152 0.040237 N\n0.671310 0.270177 0.924308 N\n0.328691 0.598868 0.575694 N\n0.671309 0.401131 0.424308 N\n",
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{
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"created_at": "2022-09-04T14:35:41.223600Z",
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"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.354234 0.000000 0.000000\n-1.677117 2.904850 0.000262\n0.000000 0.002719 29.227006\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.333286 0.666575 0.408805 Te\n0.333404 0.666812 0.278867 Te\n0.333518 0.667036 0.114581 Mo\n0.666679 0.333359 0.343874 Mo\n0.333113 0.666229 0.582526 W\n0.666495 0.332992 0.525263 Se\n0.666399 0.332800 0.639696 Se\n0.666902 0.333806 0.062761 S\n0.666795 0.333591 0.166468 S\n",
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"formula_full": "Te2 Mo2 W1 Se2 S2",
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{
"id": "jvasp-28554",
"created_at": "2022-09-04T14:37:51.194297Z",
"updated_at": "2022-09-04T14:37:51.194318Z",
"structure_string": "Te2 Mo2 W1 Se2 S2\n1.0\n3.354855 -0.000250 -0.000653\n-1.677644 2.905192 0.000642\n-0.005541 0.003229 26.515366\nTe Mo W Se S\n2 2 1 2 2\ndirect\n0.666524 0.332186 0.530272 Te\n0.666608 0.331788 0.673389 Te\n0.332603 0.666304 0.100008 Mo\n0.333354 0.665412 0.601906 Mo\n0.667486 0.335081 0.339048 W\n0.335192 0.668552 0.402129 Se\n0.333344 0.668504 0.275974 Se\n0.666472 0.332946 0.042867 S\n0.665030 0.332423 0.157246 S\n",
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"formula_full": "Te2 Mo2 W1 Se2 S2",
"formula_reduced": "Te2Mo2W(SeS)2",
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}
]
}