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{
"id": "jvasp-28995",
"created_at": "2022-09-04T14:37:42.957347Z",
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"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.351036 0.000005 0.000004\n-1.675514 2.902043 0.000001\n0.000046 0.000031 37.873956\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.666646 0.333288 0.043984 Te\n0.666643 0.333283 0.144079 Te\n0.333316 0.666626 0.093884 Mo\n0.333317 0.666629 0.469669 W\n0.666686 0.333365 0.281820 W\n0.666688 0.333371 0.657513 W\n0.333358 0.666712 0.701557 Se\n0.666645 0.333287 0.425427 Se\n0.666640 0.333279 0.513895 Se\n0.333364 0.666725 0.613305 Se\n0.333351 0.666705 0.322084 S\n0.333355 0.666711 0.241531 S\n",
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{
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"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n3.320621 0.000000 0.000000\n-1.660311 2.875756 -0.000007\n0.000000 -0.000098 37.242677\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.666642 0.333285 0.042817 Te\n0.666642 0.333284 0.145164 Te\n0.333311 0.666622 0.093787 Mo\n0.666683 0.333366 0.281958 Mo\n0.333324 0.666648 0.469680 W\n0.666683 0.333366 0.657414 W\n0.333356 0.666714 0.326987 Se\n0.333355 0.666712 0.237041 Se\n0.333361 0.666725 0.698368 S\n0.666646 0.333291 0.428379 S\n0.666636 0.333270 0.510908 S\n0.333361 0.666723 0.616249 S\n",
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{
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"structure_string": "Te4 Mo1 W3 Se2 S2\n1.0\n3.407577 0.000000 0.000000\n-1.703788 2.951049 0.000095\n0.000000 0.001280 39.898628\nTe Mo W Se S\n4 1 3 2 2\ndirect\n0.333306 0.666613 0.328028 Te\n0.666661 0.333319 0.423637 Te\n0.666644 0.333286 0.518057 Te\n0.333346 0.666694 0.233637 Te\n0.333315 0.666630 0.093658 Mo\n0.333319 0.666640 0.470827 W\n0.666664 0.333326 0.280790 W\n0.666709 0.333416 0.657582 W\n0.666665 0.333329 0.052611 Se\n0.666629 0.333257 0.134946 Se\n0.333369 0.666739 0.695175 S\n0.333377 0.666755 0.619801 S\n",
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{
"id": "jvasp-40634",
"created_at": "2022-09-04T14:37:50.594183Z",
"updated_at": "2022-09-04T14:37:50.594202Z",
"structure_string": "Na2 Si4 B2 H4 O14\n1.0\n0.000000 5.211210 0.193688\n6.984128 0.000000 0.000000\n0.000000 -0.456596 -8.895998\nNa Si B H O\n2 4 2 4 14\ndirect\n0.064411 0.421759 0.552965 Na\n0.935588 0.921759 0.447035 Na\n0.189498 0.099865 0.868537 Si\n0.810502 0.599865 0.131463 Si\n0.279112 0.531264 0.937041 Si\n0.720887 0.031264 0.062959 Si\n0.242369 0.802859 0.685042 B\n0.757630 0.302859 0.314958 B\n0.575951 0.668307 0.583456 H\n0.424048 0.168307 0.416544 H\n0.770453 0.684076 0.729896 H\n0.229546 0.184076 0.270104 H\n0.786831 0.503988 0.297003 O\n0.234482 0.160672 0.378259 O\n0.765517 0.660672 0.621741 O\n0.418376 0.034471 -0.003164 O\n0.581624 0.534471 0.003164 O\n0.213168 0.003988 0.702996 O\n0.213485 0.332268 0.842896 O\n0.221860 0.708507 0.824153 O\n0.092173 0.548406 0.074138 O\n0.907826 0.048406 0.925862 O\n0.786514 0.832268 0.157104 O\n0.720554 0.219440 0.443133 O\n0.778139 0.208506 0.175847 O\n0.279445 0.719440 0.556867 O\n",
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{
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"updated_at": "2022-09-04T14:37:50.685892Z",
"structure_string": "Zn3 Te1 As2 Pb3 O14\n1.0\n4.304747 -7.456040 0.000000\n4.304747 7.456040 -0.000000\n0.000000 -0.000000 5.290246\nZn Te As Pb O\n3 1 2 3 14\ndirect\n0.240798 0.000000 0.500000 Zn\n0.759202 0.759202 0.500000 Zn\n0.000000 0.240798 0.500000 Zn\n0.000000 0.000000 0.000000 Te\n0.333333 0.666667 0.546134 As\n0.666667 0.333333 0.453867 As\n0.596509 0.000000 0.000000 Pb\n0.403491 0.403491 0.000000 Pb\n0.000000 0.596509 0.000000 Pb\n0.213433 0.125483 0.786770 O\n0.333333 0.666667 0.223589 O\n0.786567 0.912051 0.213231 O\n0.183583 0.461897 0.680133 O\n0.874517 0.087950 0.786770 O\n0.666667 0.333333 0.776411 O\n0.125483 0.213433 0.213231 O\n0.087950 0.874517 0.213231 O\n0.278314 0.816417 0.680133 O\n0.816417 0.278314 0.319868 O\n0.461897 0.183583 0.319868 O\n0.538104 0.721687 0.680133 O\n0.912051 0.786567 0.786770 O\n0.721687 0.538104 0.319868 O\n",
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{
"id": "jvasp-43669",
"created_at": "2022-09-04T14:37:50.890960Z",
"updated_at": "2022-09-04T14:37:50.890980Z",
"structure_string": "Li4 V3 Ni3 W2 O16\n1.0\n5.850239 0.001296 -0.000374\n-2.923995 5.064505 -0.000008\n0.000624 0.000364 9.698080\nLi V Ni W O\n4 3 3 2 16\ndirect\n0.323794 0.661908 0.901600 Li\n0.005891 0.002956 0.986945 Li\n0.003147 0.001586 0.490023 Li\n0.662620 0.331321 0.405968 Li\n0.182954 0.829158 0.218914 V\n0.182956 0.353816 0.218914 V\n0.352580 0.176301 0.727153 V\n0.823963 0.656568 0.712187 Ni\n0.823964 0.167417 0.712187 Ni\n0.659874 0.829947 0.212809 Ni\n0.336515 0.668269 0.496063 W\n0.680710 0.340363 0.990876 W\n0.350399 0.175212 0.098357 O\n0.840635 0.661994 0.087466 O\n0.636156 0.318089 0.607235 O\n0.501303 0.031888 0.853918 O\n0.501305 0.469437 0.853919 O\n0.660428 0.830227 0.582906 O\n0.472541 0.512567 0.346507 O\n0.035022 0.517522 0.346790 O\n0.175477 0.343220 0.588166 O\n0.014067 0.007045 0.797181 O\n0.012451 0.006236 0.299495 O\n0.319435 0.659727 0.101734 O\n0.953132 0.476577 0.848392 O\n0.175480 0.832281 0.588165 O\n0.472540 0.959995 0.346507 O\n0.840634 0.178662 0.087466 O\n",
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{
"id": "jvasp-41331",
"created_at": "2022-09-04T14:37:51.453586Z",
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"structure_string": "Li4 Ti3 Fe3 Sb2 O16\n1.0\n5.837923 -0.014716 0.024690\n-2.906719 4.980924 0.056835\n-0.042589 -0.027467 10.054503\nLi Ti Fe Sb O\n4 3 3 2 16\ndirect\n0.669851 0.339713 0.899402 Li\n0.991117 0.982284 0.989516 Li\n-0.003398 -0.006800 0.494776 Li\n0.338580 0.677189 0.397189 Li\n0.350158 0.184717 0.214945 Ti\n0.834507 0.184718 0.214941 Ti\n0.176544 0.353083 0.718948 Ti\n0.173970 0.827262 0.722939 Fe\n0.653291 0.827263 0.722940 Fe\n0.819248 0.638536 0.204734 Fe\n0.672217 0.344439 0.508711 Sb\n0.336339 0.672714 0.990804 Sb\n0.158880 0.317806 0.088503 O\n0.150680 0.828559 0.094889 O\n0.337047 0.674086 0.606728 O\n0.484962 0.519203 0.845459 O\n0.034232 0.519201 0.845457 O\n0.846918 0.693830 0.619564 O\n0.988516 0.494500 0.320072 O\n0.513343 0.026729 0.319846 O\n0.842458 0.157690 0.613458 O\n-0.005277 -0.010549 0.811289 O\n-0.005116 -0.010186 0.302170 O\n0.657003 0.314059 0.094456 O\n0.484589 0.969188 0.837676 O\n0.315231 0.157685 0.613460 O\n0.505943 0.494497 0.320073 O\n0.677838 0.828558 0.094893 O\n",
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{
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"structure_string": "Na4 Y2 P2 C2 O14\n1.0\n0.000000 5.035295 0.014878\n6.970678 0.000000 0.000000\n0.000000 -0.132283 -9.401152\nNa Y P C O\n4 2 2 2 14\ndirect\n0.233183 0.488265 0.208812 Na\n0.233183 0.011735 0.208812 Na\n0.766818 0.511735 0.791188 Na\n0.766818 0.988266 0.791188 Na\n0.771019 0.750000 0.373819 Y\n0.228983 0.250000 0.626180 Y\n0.694528 0.250000 0.411954 P\n0.305473 0.750000 0.588046 P\n0.730312 0.750000 0.082074 C\n0.269689 0.250000 0.917926 C\n0.472772 0.250000 0.830675 O\n0.187288 0.932035 0.654804 O\n0.187288 0.567965 0.654804 O\n0.756197 0.250000 0.576665 O\n0.614212 0.750000 0.603211 O\n0.385789 0.250000 0.396788 O\n0.962722 0.750000 0.146788 O\n0.812713 0.432035 0.345195 O\n0.812713 0.067965 0.345195 O\n0.527230 0.750000 0.169325 O\n0.037279 0.250000 0.853211 O\n0.299846 0.250000 0.051117 O\n0.243805 0.750000 0.423334 O\n0.700155 0.750000 0.948883 O\n",
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{
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"structure_string": "Zr2 Cd4 H24 O12 F16\n1.0\n5.788147 -0.030025 4.141174\n-6.958974 11.742629 0.000000\n-5.788147 0.030025 4.141174\nZr Cd H O F\n2 4 24 12 16\ndirect\n0.515970 0.750000 0.515970 Zr\n0.484029 0.250000 0.484029 Zr\n0.084104 0.786848 0.657843 Cd\n0.657843 0.713153 0.084104 Cd\n0.915895 0.213152 0.342156 Cd\n0.342156 0.286848 0.915895 Cd\n0.964428 0.112195 0.030156 H\n0.030156 0.387805 0.964428 H\n0.309782 0.950880 0.356826 H\n0.356827 0.549120 0.309781 H\n0.180430 0.019403 0.376025 H\n0.643173 0.450880 0.690217 H\n0.969844 0.612195 0.035571 H\n0.376025 0.480597 0.180430 H\n0.623974 0.519404 0.819568 H\n0.690218 0.049120 0.643172 H\n0.035571 0.887805 0.969843 H\n0.819569 0.980597 0.623974 H\n-0.000220 0.098655 0.833833 H\n0.002432 0.641477 0.333716 H\n0.333716 0.858523 0.002432 H\n0.833833 0.401345 -0.000220 H\n0.666283 0.141477 0.997567 H\n0.799465 0.527618 0.338427 H\n0.997567 0.358523 0.666283 H\n0.200534 0.472382 0.661572 H\n0.661572 0.027618 0.200534 H\n0.000220 0.901345 0.166166 H\n0.166167 0.598655 0.000219 H\n0.338428 0.972382 0.799465 H\n0.626574 0.444808 0.829508 O\n0.829508 0.055192 0.626573 O\n0.373426 0.555192 0.170491 O\n0.170492 0.944808 0.373425 O\n0.958054 0.375036 0.076192 O\n0.076192 0.124965 0.958054 O\n0.041945 0.624965 0.923807 O\n0.756826 0.101251 0.119023 O\n0.119023 0.398749 0.756826 O\n0.243173 0.898749 0.880976 O\n0.880976 0.601251 0.243173 O\n0.923807 0.875036 0.041945 O\n0.506428 0.919823 0.353391 F\n0.353392 0.580177 0.506427 F\n0.541970 0.223083 0.811755 F\n0.811755 0.276917 0.541970 F\n0.458029 0.776917 0.188244 F\n0.188245 0.723083 0.458029 F\n0.543306 0.212112 0.248106 F\n0.751893 0.712112 0.456693 F\n0.456694 0.787888 0.751893 F\n0.384846 0.359872 0.183295 F\n0.183295 0.140128 0.384846 F\n0.615153 0.640128 0.816704 F\n0.816704 0.859872 0.615153 F\n0.646608 0.419823 0.493572 F\n0.248106 0.287888 0.543306 F\n0.493572 0.080177 0.646607 F\n",
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"created_at": "2022-09-04T14:37:59.102949Z",
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"structure_string": "Cr1 Si1 H12 O6 F6\n1.0\n6.279703 -0.019343 -0.021728\n-0.670556 6.243828 -0.021728\n-0.670556 -0.744118 6.199366\nCr Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.499999 0.500000 0.500000 Si\n0.422603 0.192834 0.062127 H\n0.821592 0.324845 0.225159 H\n0.937871 0.577397 0.807166 H\n0.807165 0.937873 0.577396 H\n0.774840 0.178408 0.675155 H\n0.675154 0.774842 0.178407 H\n0.324844 0.225159 0.821593 H\n0.225158 0.821593 0.324845 H\n0.577395 0.807167 0.937873 H\n0.062127 0.422604 0.192834 H\n0.178407 0.675155 0.774841 H\n0.192833 0.062128 0.422604 H\n0.938510 0.314401 0.133441 O\n0.061489 0.685599 0.866559 O\n0.133440 0.938511 0.314400 O\n0.314400 0.133441 0.938511 O\n0.685599 0.866560 0.061489 O\n0.866558 0.061490 0.685599 O\n0.292775 0.328890 0.569410 F\n0.707223 0.671111 0.430590 F\n0.671109 0.430591 0.707224 F\n0.569409 0.292776 0.328890 F\n0.430590 0.707224 0.671110 F\n0.328889 0.569410 0.292776 F\n",
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"created_at": "2022-09-04T14:36:10.274257Z",
"updated_at": "2022-09-04T14:36:10.274286Z",
"structure_string": "Rb2 C2 S2 O6 F6\n1.0\n5.032536 0.000000 -1.186590\n0.000000 5.905411 0.000000\n-0.058000 0.000000 9.270478\nRb C S O F\n2 2 2 6 6\ndirect\n0.038607 0.830646 0.158571 Rb\n-0.038607 0.330646 0.841429 Rb\n0.368725 0.951703 0.627786 C\n0.631276 0.451703 0.372214 C\n0.593632 0.313510 0.188294 S\n0.406369 0.813510 0.811706 S\n0.480190 0.582752 0.785421 O\n0.519811 0.082752 0.214579 O\n0.387627 0.451298 0.094761 O\n0.143613 0.837015 0.842638 O\n0.856388 0.337015 0.157362 O\n0.612373 0.951298 0.905239 O\n0.396695 0.450545 0.413218 F\n0.817166 0.348697 0.479872 F\n0.603306 0.950545 0.586782 F\n0.293871 0.171232 0.635795 F\n0.706130 0.671232 0.364205 F\n0.182835 0.848697 0.520128 F\n",
"nsites": 18,
"nelements": 5,
"elements": [
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"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-O-Rb-S",
"density": 2.831341616830568,
"density_atomic": 0.06542963328055565,
"volume": 275.10470558222175,
"volume_molar": 9.20399589308054,
"formula_full": "Rb2 C2 S2 O6 F6",
"formula_reduced": "RbCS(OF)3",
"formula_anonymous": "ABCD3E3",
"energy_above_hull": 1.6270657052777775,
"spacegroup": 4
},
{
"id": "jvasp-45761",
"created_at": "2022-09-04T14:37:59.723807Z",
"updated_at": "2022-09-04T14:37:59.723825Z",
"structure_string": "Na4 Lu2 P2 C2 O14\n1.0\n0.000000 5.120378 0.020282\n6.863245 0.000000 0.000000\n0.000000 -0.132196 -9.246463\nNa Lu P C O\n4 2 2 2 14\ndirect\n0.236865 0.007745 0.213643 Na\n0.236865 0.492255 0.213643 Na\n0.763135 0.507746 0.786357 Na\n0.763135 0.992255 0.786357 Na\n0.782652 0.750001 0.367734 Lu\n0.217347 0.250000 0.632266 Lu\n0.698830 0.250000 0.417881 P\n0.301170 0.750001 0.582118 P\n0.727458 0.750001 0.079021 C\n0.272542 0.250000 0.920979 C\n0.467641 0.250000 0.828995 O\n0.196950 0.934764 0.655685 O\n0.196950 0.565237 0.655685 O\n0.788199 0.250000 0.581011 O\n0.606207 0.750001 0.585088 O\n0.393793 0.250000 0.414912 O\n0.959024 0.750001 0.141930 O\n0.803050 0.434764 0.344315 O\n0.803050 0.065236 0.344315 O\n0.532359 0.750001 0.171005 O\n0.040976 0.250000 0.858070 O\n0.308968 0.250000 0.055845 O\n0.211801 0.750001 0.418988 O\n0.691032 0.750001 0.944155 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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],
"chemical_system": "C-Lu-Na-O-P",
"density": 3.8423755956063523,
"density_atomic": 0.07386329465116254,
"volume": 324.92458010904966,
"volume_molar": 8.153089824169138,
"formula_full": "Na4 Lu2 P2 C2 O14",
"formula_reduced": "Na2LuPCO7",
"formula_anonymous": "ABCD2E7",
"energy_above_hull": 2.415681979166666,
"spacegroup": 11
}
]
}