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{
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"structure_string": "Sr4 Mg4 P12 N20 O8\n1.0\n6.143602 0.000000 -3.312996\n0.000000 6.656926 0.000000\n-0.007196 0.000000 13.948888\nSr Mg P N O\n4 4 12 20 8\ndirect\n0.482291 0.250972 0.604175 Sr\n0.517708 0.750972 0.895825 Sr\n0.517708 0.749029 0.395825 Sr\n0.482291 0.249029 0.104175 Sr\n0.020535 0.493106 0.885133 Mg\n0.979464 0.993107 0.614867 Mg\n0.979464 0.506894 0.114867 Mg\n0.020535 0.006894 0.385133 Mg\n0.276315 0.259812 0.289098 P\n0.723684 0.759812 0.210902 P\n0.723684 0.740189 0.710902 P\n0.276315 0.240189 0.789098 P\n0.259893 0.776176 0.089784 P\n0.740106 0.276176 0.410216 P\n0.259893 0.723825 0.589784 P\n0.064859 0.517234 0.380750 P\n0.935140 0.017233 0.119249 P\n0.935140 0.482767 0.619249 P\n0.064859 0.982767 0.880750 P\n0.740106 0.223825 0.910216 P\n0.178412 0.477110 0.303221 N\n0.728263 0.080855 0.001693 N\n0.271736 0.580855 0.498306 N\n0.271736 0.919146 0.998306 N\n0.728263 0.419146 0.501693 N\n0.513753 0.298401 0.297287 N\n0.486247 0.798401 0.202713 N\n0.486246 0.701600 0.702713 N\n0.513752 0.201599 0.797287 N\n0.821587 0.977110 0.196779 N\n0.052613 0.811463 0.111379 N\n0.178412 0.022891 0.803221 N\n0.821587 0.522891 0.696779 N\n0.947386 0.188537 0.888621 N\n0.947386 0.311463 0.388621 N\n0.052613 0.688538 0.611379 N\n0.893885 0.794772 0.838803 N\n0.893886 0.705229 0.338803 N\n0.106114 0.205228 0.161197 N\n0.106113 0.294772 0.661197 N\n0.711196 0.592168 0.129088 O\n0.221119 0.949595 0.550173 O\n0.778879 0.449595 0.949827 O\n0.778880 0.050406 0.449827 O\n0.221120 0.550406 0.050173 O\n0.288803 0.407833 0.870911 O\n0.711195 0.907833 0.629088 O\n0.288804 0.092168 0.370911 O\n",
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{
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"structure_string": "Cd1 Hg1 Se4 C4 N4\n1.0\n4.201857 0.001945 1.150782\n2.104255 8.342248 0.576433\n-0.098552 0.001100 8.621562\nCd Hg Se C N\n1 1 4 4 4\ndirect\n0.750145 0.499890 0.499744 Cd\n-0.000040 -0.000000 0.000049 Hg\n0.466089 0.007490 0.719127 Se\n0.816252 0.718865 0.992819 Se\n0.526563 0.281075 0.007494 Se\n0.190702 0.992791 0.281324 Se\n0.227061 0.184647 0.643139 C\n0.130642 0.643182 0.815338 C\n0.588313 0.356891 0.184632 C\n0.053986 0.815346 0.356867 C\n0.074761 0.300424 0.593333 N\n0.332260 0.593507 0.699353 N\n0.624824 0.406525 0.300415 N\n0.968458 0.699365 0.406357 N\n",
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{
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"created_at": "2022-09-04T14:36:53.874347Z",
"updated_at": "2022-09-04T14:36:53.874376Z",
"structure_string": "Y1 Fe2 Bi2 Se2 O4\n1.0\n3.814006 -0.000000 -0.595983\n-0.093126 3.812807 -0.595961\n0.065357 0.067038 12.920174\nY Fe Bi Se O\n1 2 2 2 4\ndirect\n0.999993 0.999983 0.999986 Y\n0.250010 0.750075 0.500020 Fe\n0.750009 0.249985 0.500017 Fe\n0.399552 0.399549 0.799100 Bi\n0.600440 0.600420 0.200879 Bi\n0.812986 0.812961 0.625972 Se\n0.187032 0.187095 0.374064 Se\n0.554844 0.054827 0.109685 O\n0.945148 0.445144 0.890294 O\n0.054844 0.554825 0.109687 O\n0.445149 0.945144 0.890297 O\n",
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{
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"updated_at": "2022-09-04T14:37:32.173539Z",
"structure_string": "Be6 Cd8 Si6 Te2 O24\n1.0\n8.659008 -0.000000 -0.000000\n0.000000 8.659008 0.000000\n-0.000000 -0.000000 8.659008\nBe Cd Si Te O\n6 8 6 2 24\ndirect\n0.250000 0.500000 0.000000 Be\n0.500000 0.000000 0.750000 Be\n0.500000 0.000000 0.250000 Be\n0.000000 0.250000 0.500000 Be\n0.000000 0.750000 0.500000 Be\n0.750000 0.500000 0.000000 Be\n0.684066 0.684066 0.684066 Cd\n0.815934 0.184066 0.815934 Cd\n0.184066 0.815934 0.815934 Cd\n0.815934 0.815934 0.184066 Cd\n0.315934 0.315934 0.684066 Cd\n0.315934 0.684066 0.315934 Cd\n0.184066 0.184066 0.184066 Cd\n0.684066 0.315934 0.315934 Cd\n0.000000 0.500000 0.750000 Si\n0.250000 0.000000 0.500000 Si\n0.000000 0.500000 0.250000 Si\n0.500000 0.250000 0.000000 Si\n0.500000 0.750000 0.000000 Si\n0.750000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.354126 0.645744 0.063707 O\n0.354256 0.063707 0.645874 O\n0.063707 0.354126 0.645744 O\n0.063707 0.645874 0.354256 O\n0.645744 0.936294 0.645874 O\n0.936294 0.645874 0.645744 O\n0.645744 0.063707 0.354126 O\n0.354256 0.936294 0.354126 O\n0.936294 0.354126 0.354256 O\n0.145744 0.854126 0.563707 O\n0.854256 0.145874 0.563707 O\n0.854126 0.436294 0.854256 O\n0.563707 0.145744 0.854126 O\n0.145874 0.563707 0.854256 O\n0.145874 0.436294 0.145744 O\n0.354126 0.354256 0.936294 O\n0.145744 0.145874 0.436294 O\n0.854256 0.854126 0.436294 O\n0.563707 0.854256 0.145874 O\n0.436294 0.854256 0.854126 O\n0.854126 0.563707 0.145744 O\n0.645874 0.354256 0.063707 O\n0.436294 0.145744 0.145874 O\n0.645874 0.645744 0.936294 O\n",
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"formula_full": "Be6 Cd8 Si6 Te2 O24",
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{
"id": "jvasp-28931",
"created_at": "2022-09-04T14:37:38.174000Z",
"updated_at": "2022-09-04T14:37:38.174013Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.344920 0.000004 -0.000045\n-1.672457 2.896778 0.000045\n-0.000505 0.000263 35.149371\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333416 0.666733 0.331471 Te\n0.333386 0.666758 0.223261 Te\n0.666737 0.333412 0.277385 Mo\n0.333259 0.666744 0.085458 W\n0.333256 0.666443 0.476189 W\n0.666756 0.333416 0.663904 W\n0.333400 0.666685 0.711528 Se\n0.666579 0.333104 0.428490 Se\n0.666606 0.333120 0.523862 Se\n0.333434 0.666798 0.616227 Se\n0.666578 0.333402 0.042098 S\n0.666578 0.333378 0.128877 S\n",
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{
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"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.347356 -0.000035 0.000047\n-1.673708 2.898874 0.000105\n0.000480 0.001716 35.992021\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666653 0.333360 0.415036 Te\n0.666568 0.333222 0.520666 Te\n0.333246 0.666536 0.098586 Mo\n0.333293 0.666622 0.467870 Mo\n0.666824 0.333527 0.274520 Mo\n0.666648 0.333318 0.661974 W\n0.333460 0.666802 0.320822 Se\n0.333286 0.666599 0.708416 Se\n0.333528 0.666918 0.228199 Se\n0.333351 0.666697 0.615455 Se\n0.666606 0.333257 0.056429 S\n0.666547 0.333150 0.140775 S\n",
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.404920 -0.000000 0.000000\n-1.702461 2.948745 -0.000005\n0.000000 -0.000065 38.530552\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333354 0.666708 0.706250 Te\n0.666646 0.333291 0.045206 Te\n0.666649 0.333296 0.142839 Te\n0.333351 0.666704 0.608569 Te\n0.666689 0.333376 0.281815 Mo\n0.333314 0.666625 0.093945 W\n0.333311 0.666621 0.469654 W\n0.666688 0.333375 0.657496 W\n0.333354 0.666708 0.324563 Se\n0.333351 0.666705 0.239093 Se\n0.666642 0.333283 0.430581 S\n0.666645 0.333288 0.508738 S\n",
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{
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"structure_string": "Na8 Al6 Si6 Cl2 O24\n1.0\n8.925604 -0.000000 0.000000\n0.000000 8.925604 -0.000000\n-0.000000 -0.000000 8.925604\nNa Al Si Cl O\n8 6 6 2 24\ndirect\n0.324315 0.324315 0.675685 Na\n0.675685 0.324315 0.324315 Na\n0.675685 0.675685 0.675685 Na\n0.175685 0.175685 0.175685 Na\n0.175685 0.824315 0.824315 Na\n0.824315 0.824315 0.175685 Na\n0.324315 0.675685 0.324315 Na\n0.824315 0.175685 0.824315 Na\n0.750000 0.000000 0.500000 Al\n0.000000 0.500000 0.750000 Al\n0.500000 0.250000 0.000000 Al\n0.500000 0.750000 0.000000 Al\n0.250000 0.000000 0.500000 Al\n0.000000 0.500000 0.250000 Al\n0.500000 0.000000 0.750000 Si\n0.750000 0.500000 0.000000 Si\n0.000000 0.750000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.000000 0.250000 0.500000 Si\n0.500000 0.000000 0.250000 Si\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.351486 0.361710 0.933764 O\n0.851485 0.566235 0.138290 O\n0.933764 0.351486 0.361710 O\n0.851485 0.433764 0.861710 O\n0.861710 0.148514 0.566235 O\n0.933764 0.648514 0.638289 O\n0.566235 0.138290 0.851485 O\n0.066235 0.648514 0.361710 O\n0.148514 0.433764 0.138290 O\n0.351486 0.638289 0.066235 O\n0.148514 0.566235 0.861710 O\n0.361710 0.066235 0.648514 O\n0.648514 0.638289 0.933764 O\n0.566235 0.861710 0.148514 O\n0.138290 0.148514 0.433764 O\n0.638289 0.933764 0.648514 O\n0.066235 0.351486 0.638289 O\n0.138290 0.851485 0.566235 O\n0.433764 0.138290 0.148514 O\n0.648514 0.361710 0.066235 O\n0.861710 0.851485 0.433764 O\n0.638289 0.066235 0.351486 O\n0.361710 0.933764 0.351486 O\n0.433764 0.861710 0.851485 O\n",
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"structure_string": "K8 Al6 Si6 Cl2 O24\n1.0\n9.347795 0.000000 -0.000000\n-0.000000 9.347795 -0.000000\n0.000000 -0.000000 9.347795\nK Al Si Cl O\n8 6 6 2 24\ndirect\n0.313524 0.313524 0.686477 K\n0.813524 0.813524 0.186476 K\n0.686477 0.313524 0.313524 K\n0.813524 0.186476 0.813524 K\n0.313524 0.686477 0.313524 K\n0.186476 0.186476 0.186476 K\n0.686477 0.686477 0.686477 K\n0.186476 0.813524 0.813524 K\n0.750000 0.500000 0.000000 Al\n0.000000 0.750000 0.500000 Al\n0.000000 0.250000 0.500000 Al\n0.250000 0.500000 0.000000 Al\n0.500000 0.000000 0.750000 Al\n0.500000 0.000000 0.250000 Al\n0.250000 0.000000 0.500000 Si\n0.500000 0.750000 0.000000 Si\n0.500000 0.250000 0.000000 Si\n0.000000 0.500000 0.250000 Si\n0.000000 0.500000 0.750000 Si\n0.750000 0.000000 0.500000 Si\n0.500000 0.500000 0.500000 Cl\n0.000000 0.000000 0.000000 Cl\n0.346357 0.023151 0.644445 O\n0.023151 0.355555 0.653643 O\n0.976850 0.355555 0.346357 O\n0.644445 0.346357 0.023151 O\n0.355555 0.653643 0.023151 O\n0.476850 0.153643 0.144445 O\n0.144445 0.476850 0.153643 O\n0.855556 0.523151 0.153643 O\n0.476850 0.846357 0.855556 O\n0.855556 0.476850 0.846357 O\n0.523151 0.846357 0.144445 O\n0.653643 0.976850 0.644445 O\n0.144445 0.523151 0.846357 O\n0.153643 0.855556 0.523151 O\n0.846357 0.144445 0.523151 O\n0.846357 0.855556 0.476850 O\n0.355555 0.346357 0.976850 O\n0.644445 0.653643 0.976850 O\n0.023151 0.644445 0.346357 O\n0.976850 0.644445 0.653643 O\n0.653643 0.023151 0.355555 O\n0.153643 0.144445 0.476850 O\n0.523151 0.153643 0.855556 O\n0.346357 0.976850 0.355555 O\n",
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{
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"structure_string": "K2 Sn2 S2 O8 F2\n1.0\n6.045359 -0.007108 0.036065\n-2.379128 6.711920 0.004350\n-1.512703 -2.812699 6.398006\nK Sn S O F\n2 2 2 8 2\ndirect\n0.690080 0.338738 0.130603 K\n0.309921 0.661262 0.869399 K\n0.877854 0.945924 0.707507 Sn\n0.122146 0.054076 0.292495 Sn\n0.672517 0.357275 0.656633 S\n0.327484 0.642725 0.343368 S\n0.522335 0.645391 0.249513 O\n0.477666 0.354609 0.750489 O\n0.182760 0.423810 0.335821 O\n0.146647 0.706139 0.230838 O\n0.553711 0.198767 0.431606 O\n0.446290 0.801233 0.568396 O\n0.817241 0.576190 0.664181 O\n0.853353 0.293861 0.769164 O\n0.233168 0.025319 0.024098 F\n0.766832 0.974681 0.975904 F\n",
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"created_at": "2022-09-04T14:37:40.385461Z",
"updated_at": "2022-09-04T14:37:40.385471Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.350385 0.000035 -0.001331\n-1.675163 2.901332 -0.001441\n-0.013890 -0.025463 34.939309\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.334532 0.667510 0.331951 Te\n0.332210 0.666364 0.222522 Te\n0.333724 0.666438 0.084853 Mo\n0.333088 0.666798 0.476517 Mo\n0.666579 0.333329 0.664304 Mo\n0.666676 0.333581 0.277253 W\n0.333995 0.667512 0.711908 Se\n0.665650 0.332507 0.428840 Se\n0.667099 0.334266 0.524175 Se\n0.332466 0.665719 0.616651 Se\n0.666155 0.331917 0.041490 S\n0.667827 0.334069 0.128283 S\n",
"nsites": 12,
"nelements": 5,
"elements": [
"Te",
"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.411544611218853,
"density_atomic": 0.03533234558771429,
"volume": 339.63213594776516,
"volume_molar": 17.04427107747415,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
"energy_above_hull": 3.725487225,
"spacegroup": 156
},
{
"id": "jvasp-85369",
"created_at": "2022-09-04T14:37:40.311112Z",
"updated_at": "2022-09-04T14:37:40.311137Z",
"structure_string": "Zn2 Co2 P2 H2 O10\n1.0\n5.164717 0.013338 -0.915075\n-0.329739 5.471305 -0.460465\n0.014869 0.013198 7.460947\nZn Co P H O\n2 2 2 2 10\ndirect\n0.628059 0.207111 0.632416 Zn\n0.371942 0.792890 0.367586 Zn\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.554294 0.297416 0.218901 P\n0.445706 0.702586 0.781101 P\n0.113293 0.261601 0.724650 H\n0.886707 0.738401 0.275352 H\n0.731992 0.250823 0.077176 O\n0.596803 0.103990 0.363249 O\n0.037615 0.774365 0.215917 O\n0.735626 0.725810 0.871869 O\n0.378760 0.446100 0.677146 O\n0.962386 0.225637 0.784085 O\n0.621240 0.553901 0.322856 O\n0.403197 0.896012 0.636753 O\n0.264375 0.274192 0.128133 O\n0.268009 0.749179 0.922826 O\n",
"nsites": 18,
"nelements": 5,
"elements": [
"Zn",
"Co",
"P",
"H",
"O"
],
"chemical_system": "Co-H-O-P-Zn",
"density": 3.720114397919261,
"density_atomic": 0.08531935836289166,
"volume": 210.97205072077548,
"volume_molar": 7.058352143702052,
"formula_full": "Zn2 Co2 P2 H2 O10",
"formula_reduced": "ZnCoPHO5",
"formula_anonymous": "ABCDE5",
"energy_above_hull": 2.357190477777777,
"spacegroup": 2
}
]
}