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{
"id": "jvasp-28962",
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"updated_at": "2022-09-04T14:35:48.176368Z",
"structure_string": "Te2 Mo2 W2 Se4 S2\n1.0\n3.352227 0.000000 0.000000\n-1.676114 2.903123 -0.000022\n0.000000 -0.000285 37.902076\nTe Mo W Se S\n2 2 2 4 2\ndirect\n0.333355 0.666711 0.707793 Te\n0.333353 0.666705 0.607177 Te\n0.333314 0.666626 0.469600 Mo\n0.666692 0.333381 0.281758 Mo\n0.333309 0.666616 0.093940 W\n0.666687 0.333373 0.657585 W\n0.333357 0.666714 0.325820 Se\n0.666645 0.333289 0.425619 Se\n0.666647 0.333291 0.513612 Se\n0.333354 0.666707 0.237789 Se\n0.666644 0.333285 0.053848 S\n0.666646 0.333289 0.134206 S\n",
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{
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"structure_string": "Zn1 Cd1 Se4 C4 N4\n1.0\n4.346614 0.000022 1.256530\n2.173404 8.041662 0.628335\n-0.056163 0.000050 8.354681\nZn Cd Se C N\n1 1 4 4 4\ndirect\n0.749936 0.500115 0.500029 Zn\n0.499990 0.000009 -0.000004 Cd\n0.301369 0.718476 0.026543 Se\n0.672189 0.026509 0.281415 Se\n0.980792 0.973349 0.718622 Se\n0.045829 0.281269 0.973370 Se\n0.455185 0.641277 0.203842 C\n0.341002 0.203845 0.358698 C\n0.903965 0.796167 0.641266 C\n0.299859 0.358715 0.796164 C\n0.554894 0.588981 0.318062 N\n0.127029 0.318074 0.411091 N\n0.856395 0.682026 0.588883 N\n0.461559 0.411185 0.682023 N\n",
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{
"id": "jvasp-43658",
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"updated_at": "2022-09-04T14:35:57.908155Z",
"structure_string": "Li4 Cr2 P2 C2 O14\n1.0\n0.000000 4.982964 0.034747\n6.313390 0.000000 0.000000\n0.000000 -0.847507 -8.228468\nLi Cr P C O\n4 2 2 2 14\ndirect\n0.790524 0.244224 0.899703 Li\n0.263619 0.464294 0.721942 Li\n0.736380 0.964294 0.278058 Li\n0.209474 0.744224 0.100297 Li\n0.796418 0.752677 0.677015 Cr\n0.203581 0.252677 0.322985 Cr\n0.729762 0.249535 0.582334 P\n0.270237 0.749535 0.417666 P\n0.674282 0.751768 0.954386 C\n0.325717 0.251768 0.045613 C\n0.495070 0.223841 0.176242 O\n0.160867 0.937458 0.306334 O\n0.208242 0.560505 0.300125 O\n0.865625 0.230928 0.426534 O\n0.580126 0.778552 0.460922 O\n0.419873 0.278552 0.539078 O\n0.400853 0.279334 0.906584 O\n0.839131 0.437458 0.693666 O\n0.791757 0.060505 0.699875 O\n0.504928 0.723841 0.823758 O\n0.599146 0.779334 0.093416 O\n0.928069 0.754899 0.923573 O\n0.134374 0.730928 0.573465 O\n0.071930 0.254899 0.076427 O\n",
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"density_atomic": 0.09277990383017151,
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"formula_full": "Li4 Cr2 P2 C2 O14",
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{
"id": "jvasp-86765",
"created_at": "2022-09-04T14:35:57.294541Z",
"updated_at": "2022-09-04T14:35:57.294551Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n6.188417 0.092622 -3.181383\n-1.783586 5.720126 -3.294822\n0.078233 -0.046180 6.968815\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.211045 0.743690 0.488297 K\n0.788954 0.256310 0.511703 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Cu\n0.719742 0.721715 0.067344 C\n0.280257 0.278285 0.932656 C\n0.409340 0.324002 0.646484 C\n0.719408 0.345219 0.066070 C\n0.590660 0.675998 0.353516 C\n0.280591 0.654781 0.933930 C\n0.645964 0.784719 0.571916 N\n0.129304 0.143951 0.878059 N\n0.129817 0.734762 0.880059 N\n0.870181 0.265238 0.119940 N\n0.870696 0.856049 0.121940 N\n0.354035 0.215282 0.428084 N\n",
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{
"id": "jvasp-86775",
"created_at": "2022-09-04T14:36:03.544487Z",
"updated_at": "2022-09-04T14:36:03.544518Z",
"structure_string": "K1 Co1 Au3 C6 N6\n1.0\n6.717009 -0.000000 0.000000\n-3.358505 5.817100 -0.000000\n0.000000 0.000000 7.597588\nK Co Au C N\n1 1 3 6 6\ndirect\n0.333333 0.666667 0.500000 K\n0.000000 0.000000 0.500000 Co\n0.503714 0.007427 0.000000 Au\n0.992573 0.496286 0.000000 Au\n0.503714 0.496286 0.000000 Au\n0.667493 0.659927 0.782619 C\n0.992435 0.332508 0.782619 C\n0.340073 0.332508 0.217382 C\n0.340073 0.007565 0.782619 C\n0.667493 0.007565 0.217382 C\n0.992436 0.659927 0.217382 C\n0.235704 0.003408 0.657989 N\n0.996593 0.764296 0.342011 N\n0.767704 0.003408 0.342011 N\n0.235704 0.232296 0.342011 N\n0.767704 0.764296 0.657989 N\n0.996593 0.232296 0.657989 N\n",
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"density_atomic": 0.0572651921672871,
"volume": 296.864453896154,
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"formula_full": "K1 Co1 Au3 C6 N6",
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{
"id": "jvasp-95257",
"created_at": "2022-09-04T14:36:03.858122Z",
"updated_at": "2022-09-04T14:36:03.858151Z",
"structure_string": "V4 P4 H20 N4 O24\n1.0\n6.829536 0.000000 0.000000\n0.000000 9.207101 0.000000\n0.000000 0.000000 8.691415\nV P H N O\n4 4 20 4 24\ndirect\n0.534203 0.964358 0.480224 V\n0.465797 0.464358 0.519776 V\n0.965797 0.464358 0.480224 V\n0.034203 0.964358 0.519776 V\n0.815069 0.029010 0.192518 P\n0.184931 0.529010 0.807482 P\n0.684932 0.529010 0.192518 P\n0.315069 0.029010 0.807482 P\n0.339402 0.323112 0.225090 H\n0.660599 0.823112 0.774911 H\n0.160598 0.823112 0.225090 H\n0.777754 0.316309 0.094579 H\n0.722246 0.816309 0.094579 H\n0.277754 0.316309 0.905421 H\n0.709739 0.655332 0.702531 H\n0.839402 0.323112 0.774911 H\n0.290262 0.155332 0.297469 H\n0.222246 0.816309 0.905421 H\n0.209739 0.655332 0.297469 H\n0.840560 0.178123 0.893682 H\n0.159441 0.678123 0.106319 H\n0.659441 0.678123 0.893682 H\n0.340559 0.178123 0.106319 H\n0.625428 0.233495 0.821657 H\n0.374573 0.733495 0.178343 H\n0.874573 0.733495 0.821657 H\n0.125428 0.233495 0.178343 H\n0.790262 0.155332 0.702531 H\n0.774185 0.223503 0.797427 N\n0.225815 0.723503 0.202574 N\n0.274185 0.223503 0.202574 N\n0.725815 0.723503 0.797427 N\n0.779924 0.914694 0.061123 O\n0.875699 0.169449 0.114549 O\n0.041482 0.790775 0.548784 O\n0.958519 0.290775 0.451216 O\n0.458518 0.290775 0.548784 O\n0.124302 0.669450 0.885452 O\n0.541482 0.790775 0.451216 O\n0.279924 0.914694 0.938878 O\n0.720077 0.414694 0.061123 O\n0.220076 0.414694 0.938878 O\n0.122952 0.044893 0.712127 O\n0.980335 0.968370 0.297407 O\n0.377049 0.544893 0.712127 O\n0.622952 0.044893 0.287874 O\n0.480335 0.968370 0.702594 O\n0.519666 0.468370 0.297407 O\n0.019666 0.468370 0.702594 O\n0.290506 0.018132 0.446913 O\n0.709494 0.518132 0.553088 O\n0.209494 0.518132 0.446913 O\n0.790507 0.018132 0.553088 O\n0.624302 0.669450 0.114549 O\n0.877049 0.544893 0.287874 O\n0.375698 0.169449 0.885452 O\n",
"nsites": 56,
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"elements": [
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"density_atomic": 0.10246686141117421,
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"formula_full": "V4 P4 H20 N4 O24",
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{
"id": "jvasp-99354",
"created_at": "2022-09-04T14:36:03.701454Z",
"updated_at": "2022-09-04T14:36:03.701479Z",
"structure_string": "Ca5 Mn1 Si9 Pb9 O33\n1.0\n9.819561 0.000000 0.000000\n-4.909781 8.503989 -0.000000\n-0.000000 0.000000 10.214128\nCa Mn Si Pb O\n5 1 9 9 33\ndirect\n0.333333 0.666667 0.662041 Ca\n0.666667 0.333333 0.676631 Ca\n0.333333 0.666667 0.337959 Ca\n0.666667 0.333333 0.323369 Ca\n0.333333 0.666667 0.000000 Ca\n0.666667 0.333333 0.000000 Mn\n0.020705 0.400541 0.850828 Si\n0.379836 0.979295 0.149172 Si\n0.406738 0.384274 0.500000 Si\n0.599459 0.620164 0.149172 Si\n0.020705 0.400541 0.149172 Si\n0.977535 0.593262 0.500000 Si\n0.379836 0.979295 0.850828 Si\n0.599459 0.620164 0.850828 Si\n0.615726 0.022464 0.500000 Si\n0.270302 0.262860 0.825828 Pb\n0.992558 0.729698 0.825828 Pb\n0.737140 0.007442 0.174172 Pb\n0.751356 0.746479 0.500000 Pb\n0.992558 0.729698 0.174172 Pb\n0.253521 0.004877 0.500000 Pb\n0.995123 0.248644 0.500000 Pb\n0.737140 0.007442 0.825828 Pb\n0.270302 0.262860 0.174172 Pb\n0.879427 0.398821 0.500000 O\n0.461826 0.868318 0.170065 O\n0.907751 0.645590 0.373886 O\n0.406492 0.538174 0.829935 O\n0.235857 0.929537 0.745954 O\n0.835599 0.344545 0.149746 O\n0.907751 0.645590 0.626114 O\n0.078012 0.370906 0.000000 O\n0.601179 0.480605 0.500000 O\n0.519394 0.120573 0.500000 O\n0.835599 0.344545 0.850254 O\n0.131682 0.593508 0.170065 O\n0.166931 0.673543 0.500000 O\n0.406492 0.538174 0.170065 O\n0.070463 0.306320 0.745954 O\n0.461826 0.868318 0.829935 O\n0.326457 0.493388 0.500000 O\n0.506612 0.833070 0.500000 O\n0.629094 0.707105 0.000000 O\n0.292895 0.921988 0.000000 O\n0.737839 0.092249 0.626114 O\n0.354410 0.262161 0.373886 O\n0.693680 0.764143 0.254046 O\n0.070463 0.306320 0.254046 O\n0.508946 0.164401 0.149746 O\n0.655455 0.491054 0.850254 O\n0.508946 0.164401 0.850254 O\n0.131682 0.593508 0.829935 O\n0.655455 0.491054 0.149746 O\n0.235857 0.929537 0.254046 O\n0.693680 0.764143 0.745954 O\n0.354410 0.262161 0.626114 O\n0.737839 0.092249 0.373886 O\n",
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{
"id": "jvasp-98114",
"created_at": "2022-09-04T14:36:08.780433Z",
"updated_at": "2022-09-04T14:36:08.780455Z",
"structure_string": "Sr4 Co2 Se4 Cl4 O12\n1.0\n5.377288 0.000000 -0.250177\n0.000000 6.439534 0.000000\n-0.054835 0.000000 12.280490\nSr Co Se Cl O\n4 2 4 4 12\ndirect\n0.012385 0.302838 0.234444 Sr\n0.987614 0.697162 0.765556 Sr\n0.487614 0.802838 0.265556 Sr\n0.512385 0.197162 0.734444 Sr\n-0.000000 0.000000 0.500000 Co\n0.500000 0.500000 -0.000000 Co\n0.992746 0.763863 0.072093 Se\n0.492745 0.736136 0.572093 Se\n0.507254 0.263863 0.427906 Se\n0.007254 0.236137 0.927907 Se\n0.049087 0.330918 0.605052 Cl\n0.549087 0.169082 0.105052 Cl\n0.450912 0.830918 0.894948 Cl\n0.950913 0.669081 0.394948 Cl\n0.222150 0.573718 0.103533 O\n0.257034 0.377833 0.878785 O\n0.437776 0.429961 0.322612 O\n0.742965 0.622166 0.121215 O\n0.242964 0.877833 0.621215 O\n0.722150 0.926281 0.603533 O\n0.777849 0.426281 0.896466 O\n0.562224 0.570039 0.677388 O\n0.277850 0.073718 0.396467 O\n0.937775 0.070039 0.822612 O\n0.757035 0.122166 0.378785 O\n0.062224 0.929960 0.177388 O\n",
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{
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"updated_at": "2022-09-04T14:35:57.310624Z",
"structure_string": "Ca4 Al2 H20 Cl2 O16\n1.0\n10.461348 -0.000000 -2.041681\n0.470472 3.101670 7.913087\n0.470472 -3.101670 7.913087\nCa Al H Cl O\n4 2 20 2 16\ndirect\n0.823797 0.501259 0.578177 Ca\n0.676203 0.921824 -0.001259 Ca\n0.176203 0.498741 0.421824 Ca\n0.323797 0.078177 0.001259 Ca\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.442553 0.398344 0.241310 H\n0.057447 0.258690 0.101656 H\n0.557447 0.601656 0.758691 H\n0.942553 0.741310 0.898345 H\n0.115055 0.196634 0.353064 H\n0.615055 0.853064 0.696634 H\n0.884945 0.803366 0.646937 H\n0.882931 0.432801 0.292789 H\n0.617069 0.207211 0.067200 H\n0.384945 0.146936 0.303366 H\n0.382930 0.792789 -0.067199 H\n0.117069 0.567200 0.707211 H\n0.992458 0.238597 0.141203 H\n0.492458 0.641203 0.738597 H\n0.007541 0.761404 0.858798 H\n0.507542 0.358798 0.261403 H\n0.817183 0.979442 0.399691 H\n0.682817 0.100309 0.520558 H\n0.182816 0.020558 0.600309 H\n0.317183 -0.100309 0.479442 H\n0.750000 0.321716 0.178284 Cl\n0.250000 0.678284 0.821717 Cl\n0.389886 0.688768 0.230543 O\n0.850022 0.821582 0.522985 O\n0.889886 0.730543 0.188768 O\n0.610113 0.311232 0.769458 O\n0.110113 0.269458 0.811232 O\n0.649977 0.977015 0.678419 O\n0.937991 0.486877 0.350817 O\n0.858523 0.133281 0.895291 O\n0.062008 0.513123 0.649184 O\n0.437991 0.850816 -0.013123 O\n0.141477 0.866719 0.104709 O\n0.358523 0.395291 0.633281 O\n0.641477 0.604709 0.366719 O\n0.149977 0.178419 0.477015 O\n0.562009 0.149184 0.013123 O\n0.350023 0.022985 0.321581 O\n",
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"formula_full": "Ca4 Al2 H20 Cl2 O16",
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{
"id": "jvasp-95085",
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