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{
"id": "jvasp-29154",
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"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.291125 0.000021 -0.000193\n-1.645545 2.850077 -0.001523\n-0.002020 -0.019539 34.367267\nMo W Se S\n2 2 6 2\ndirect\n0.333422 0.666960 0.094713 Mo\n0.333344 0.666749 0.467109 Mo\n0.666656 0.333259 0.280922 W\n0.666594 0.333078 0.660182 W\n0.333711 0.667222 0.709475 Se\n0.666349 0.332883 0.045699 Se\n0.666195 0.332526 0.418055 Se\n0.667129 0.334064 0.143775 Se\n0.667208 0.334164 0.516173 Se\n0.332761 0.665712 0.610806 Se\n0.333724 0.667327 0.325808 S\n0.332926 0.666061 0.236033 S\n",
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{
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"structure_string": "Te6 Mo2 W2 S2\n1.0\n3.453266 -0.000000 0.000001\n-1.726633 2.990654 0.000025\n0.000014 0.000337 39.335739\nTe Mo W S\n6 2 2 2\ndirect\n0.333360 0.666720 0.704915 Te\n0.666642 0.333282 0.046786 Te\n0.666649 0.333296 0.422406 Te\n0.666643 0.333283 0.141145 Te\n0.666649 0.333296 0.516813 Te\n0.333354 0.666708 0.610173 Te\n0.333314 0.666626 0.093858 Mo\n0.333296 0.666593 0.469663 Mo\n0.666697 0.333396 0.281772 W\n0.666690 0.333379 0.657623 W\n0.333356 0.666712 0.319837 S\n0.333353 0.666705 0.243756 S\n",
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{
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"structure_string": "Te4 Mo2 W2 Se4\n1.0\n3.444139 0.000000 0.000015\n-1.722069 2.982695 0.000006\n0.000161 0.000160 37.431270\nTe Mo W Se\n4 2 2 4\ndirect\n0.333321 0.666634 0.328118 Te\n0.666676 0.333351 0.422629 Te\n0.666669 0.333356 0.522471 Te\n0.333337 0.666648 0.228772 Te\n0.333329 0.666638 0.095359 Mo\n0.666660 0.333305 0.278440 Mo\n0.333342 0.666692 0.472563 W\n0.666670 0.333367 0.656554 W\n0.333330 0.666696 0.700371 Se\n0.666671 0.333316 0.051725 Se\n0.666647 0.333284 0.139082 Se\n0.333343 0.666703 0.612667 Se\n",
"nsites": 12,
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"formula_full": "Te4 Mo2 W2 Se4",
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{
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"updated_at": "2022-09-04T14:37:32.498265Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n3.223463 -0.000000 -0.000000\n-1.611732 2.791594 -0.000039\n-0.000000 -0.000459 33.597525\nMo W Se S\n2 2 2 6\ndirect\n0.333291 0.666582 0.095798 Mo\n0.666666 0.333335 0.659319 Mo\n0.333374 0.666747 0.466782 W\n0.666667 0.333333 0.281016 W\n0.333342 0.666684 0.710193 Se\n0.333326 0.666653 0.608391 Se\n0.333335 0.666671 0.327589 S\n0.666613 0.333226 0.049510 S\n0.666697 0.333392 0.420212 S\n0.666637 0.333274 0.142125 S\n0.666716 0.333432 0.513371 S\n0.333330 0.666661 0.234444 S\n",
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{
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"created_at": "2022-09-04T14:37:32.449358Z",
"updated_at": "2022-09-04T14:37:32.449379Z",
"structure_string": "K7 Nb1 S6 O24\n1.0\n8.772107 -0.025571 -3.115899\n-4.405990 7.585366 -3.115898\n-0.014769 -0.025572 9.309053\nK Nb S O\n7 1 6 24\ndirect\n0.683226 0.837637 0.339242 K\n0.339242 0.683227 0.837636 K\n0.837636 0.339243 0.683226 K\n0.316774 0.162364 0.660758 K\n0.660758 0.316774 0.162364 K\n0.162364 0.660758 0.316774 K\n0.500000 0.500001 0.500000 K\n0.000000 0.000000 0.000000 Nb\n0.741956 0.613277 0.967114 S\n0.386724 0.032886 0.258044 S\n0.258045 0.386724 0.032886 S\n0.032886 0.258045 0.386723 S\n0.613277 0.967115 0.741956 S\n0.967115 0.741956 0.613277 S\n0.466283 0.783405 0.637468 O\n0.105799 0.240393 0.026955 O\n0.759607 0.973045 0.894201 O\n0.973045 0.894202 0.759607 O\n0.894202 0.759608 0.973044 O\n0.567497 0.091472 0.830527 O\n0.533717 0.216596 0.362532 O\n0.091472 0.830528 0.567496 O\n0.830528 0.567497 0.091472 O\n0.432504 0.908529 0.169473 O\n0.908529 0.169473 0.432504 O\n0.169473 0.432504 0.908528 O\n0.689874 0.016586 0.640880 O\n0.016585 0.640881 0.689873 O\n0.640881 0.689874 0.016585 O\n0.310127 0.983415 0.359120 O\n0.983415 0.359120 0.310127 O\n0.359120 0.310127 0.983415 O\n0.240393 0.026956 0.105798 O\n0.026955 0.105799 0.240393 O\n0.362533 0.533718 0.216596 O\n0.216596 0.362533 0.533717 O\n0.637468 0.466283 0.783404 O\n0.783405 0.637468 0.466283 O\n",
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{
"id": "jvasp-29573",
"created_at": "2022-09-04T14:37:32.469925Z",
"updated_at": "2022-09-04T14:37:32.469951Z",
"structure_string": "Tl4 Cu4 P4 Se12\n1.0\n7.661949 -0.013176 0.000000\n-0.045342 8.651862 0.000000\n0.000000 0.000000 9.247349\nTl Cu P Se\n4 4 4 12\ndirect\n0.457105 0.745574 0.026223 Tl\n0.542895 0.254425 0.973777 Tl\n0.957105 0.245574 0.473777 Tl\n0.042895 0.754425 0.526223 Tl\n0.819004 0.731383 0.834432 Cu\n0.319004 0.231383 0.665569 Cu\n0.680996 0.768616 0.334432 Cu\n0.180996 0.268617 0.165568 Cu\n0.497981 0.569693 0.604077 P\n0.502019 0.430306 0.395923 P\n0.997981 0.069693 0.895923 P\n0.002019 0.930306 0.104077 P\n0.262174 0.492084 0.730118 Se\n0.762174 0.992084 0.769882 Se\n0.983115 0.311622 0.971283 Se\n0.516885 0.188378 0.471283 Se\n0.258329 0.502253 0.278399 Se\n0.241673 0.997746 0.778399 Se\n0.016885 0.688378 0.028717 Se\n0.237826 0.007916 0.230118 Se\n0.737826 0.507915 0.269882 Se\n0.741672 0.497746 0.721601 Se\n0.758329 0.002253 0.221601 Se\n0.483115 0.811622 0.528717 Se\n",
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],
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{
"id": "jvasp-21174",
"created_at": "2022-09-04T14:37:30.593891Z",
"updated_at": "2022-09-04T14:37:30.593912Z",
"structure_string": "Rb2 U2 N6 O22\n1.0\n7.689832 -0.003075 2.984275\n2.041911 7.413779 2.984275\n-0.004038 -0.003075 8.248601\nRb U N O\n2 2 6 22\ndirect\n0.500000 0.499999 0.500000 Rb\n0.000000 0.000000 0.000000 Rb\n0.750000 0.749999 0.749999 U\n0.250000 0.250000 0.250000 U\n0.564362 0.935637 0.249999 N\n0.064362 0.750000 0.435637 N\n0.750000 0.435637 0.064362 N\n0.435637 0.064362 0.750000 N\n0.935637 0.249999 0.564362 N\n0.250000 0.564362 0.935637 N\n0.846045 0.846044 0.846045 O\n0.878788 0.437432 0.916901 O\n0.437433 0.916901 0.878788 O\n0.937433 0.378787 0.416901 O\n0.378788 0.416901 0.937433 O\n0.416901 0.937433 0.378788 O\n0.083099 0.121211 0.562567 O\n0.121212 0.562567 0.083098 O\n0.562567 0.083098 0.121212 O\n0.750000 0.304190 0.195810 O\n0.304190 0.195809 0.750000 O\n0.804190 0.249999 0.695810 O\n0.695810 0.804190 0.249999 O\n0.062567 0.621212 0.583098 O\n0.621212 0.583098 0.062566 O\n0.583099 0.062566 0.621212 O\n0.916901 0.878787 0.437432 O\n0.153955 0.153955 0.153955 O\n0.346045 0.346045 0.346045 O\n0.653954 0.653954 0.653954 O\n0.195810 0.750000 0.304190 O\n0.250000 0.695809 0.804190 O\n",
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{
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"created_at": "2022-09-04T14:37:35.804798Z",
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"structure_string": "Ca4 Al2 Sb2 O10\n1.0\n5.565718 0.000795 0.020078\n-0.000806 5.873850 -0.003983\n-2.181183 -2.932132 7.587959\nCa Al Sb O\n4 2 2 10\ndirect\n0.176574 0.645760 0.252088 Ca\n0.393729 0.894807 0.740197 Ca\n0.893729 0.343272 0.740206 Ca\n0.676578 0.104208 0.252085 Ca\n0.260504 0.303765 0.483932 Al\n0.760504 0.678043 0.483931 Al\n0.537938 0.487432 0.006928 Sb\n0.037945 0.017370 0.006927 Sb\n0.376168 0.284752 0.117226 O\n0.192076 0.640778 0.979040 O\n0.711266 0.950375 0.636545 O\n0.142165 0.052519 0.276110 O\n0.573113 0.435163 0.507807 O\n0.642183 0.721479 0.276110 O\n0.073110 0.570516 0.507803 O\n0.876170 0.330346 0.117212 O\n0.211266 0.184055 0.636549 O\n0.692070 0.836140 0.979030 O\n",
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{
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{
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{
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{
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"created_at": "2022-09-04T14:37:32.463969Z",
"updated_at": "2022-09-04T14:37:32.463992Z",
"structure_string": "Ca10 P6 Se1 O24\n1.0\n4.763639 -8.250864 0.000000\n4.763639 8.250864 -0.000000\n-0.000000 -0.000000 6.853585\nCa P Se O\n10 6 1 24\ndirect\n0.247993 0.262297 0.751316 Ca\n0.985697 0.247993 0.248685 Ca\n0.262297 0.014304 0.248685 Ca\n0.752007 0.737703 0.248685 Ca\n0.014304 0.752007 0.751316 Ca\n0.666667 0.333333 0.511642 Ca\n0.333333 0.666667 0.488359 Ca\n0.666667 0.333333 0.019929 Ca\n0.333333 0.666667 0.980071 Ca\n0.737703 0.985697 0.751316 Ca\n0.600367 0.971743 0.249223 P\n0.628624 0.600367 0.750778 P\n0.971743 0.371377 0.750778 P\n0.371376 0.399633 0.249223 P\n0.028257 0.628624 0.249223 P\n0.399633 0.028257 0.750778 P\n0.000000 0.000000 0.500000 Se\n0.764623 0.694801 0.903264 O\n0.291842 0.390672 0.448704 O\n0.390672 0.098830 0.551296 O\n0.901170 0.291842 0.551296 O\n0.708158 0.609328 0.551296 O\n0.694802 0.930178 0.096737 O\n0.069823 0.764623 0.096737 O\n0.235377 0.305199 0.096737 O\n0.305199 0.069823 0.903264 O\n0.930177 0.235378 0.903264 O\n0.416370 0.885062 0.197120 O\n0.483361 0.324999 0.254708 O\n0.468692 0.583631 0.197120 O\n0.583630 0.114939 0.802881 O\n0.885062 0.468692 0.802881 O\n0.531308 0.416370 0.802881 O\n0.675002 0.158363 0.254708 O\n0.841637 0.516639 0.254708 O\n0.098830 0.708158 0.448704 O\n0.324999 0.841637 0.745292 O\n0.158363 0.483361 0.745292 O\n0.516639 0.675002 0.745292 O\n0.114939 0.531308 0.197120 O\n0.609328 0.901170 0.448704 O\n",
"nsites": 41,
"nelements": 4,
"elements": [
"Ca",
"P",
"Se",
"O"
],
"chemical_system": "Ca-O-P-Se",
"density": 3.234995492736705,
"density_atomic": 0.07610230077558938,
"volume": 538.7484948832347,
"volume_molar": 7.913217732743852,
"formula_full": "Ca10 P6 Se1 O24",
"formula_reduced": "Ca10P6SeO24",
"formula_anonymous": "AB6C10D24",
"energy_above_hull": 2.229245477235773,
"spacegroup": 147
}
]
}