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{
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{
"id": "jvasp-112313",
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{
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"structure_string": "Zn2 Cu2 Si4 O12\n1.0\n6.528099 -0.008921 1.888233\n-0.130080 6.526809 1.888233\n-0.028826 -0.029366 5.278862\nZn Cu Si O\n2 2 4 12\ndirect\n0.763046 0.236954 0.749999 Zn\n0.236954 0.763046 0.249999 Zn\n0.895607 0.104393 0.249999 Cu\n0.104393 0.895607 0.749999 Cu\n0.386594 0.216171 0.243415 Si\n0.783829 0.613406 0.256584 Si\n0.216171 0.386594 0.743415 Si\n0.613406 0.783829 0.756584 Si\n0.790575 0.967661 0.634393 O\n0.032338 0.209424 0.865606 O\n0.137518 0.614930 0.626962 O\n0.385069 0.862482 0.873037 O\n0.862482 0.385070 0.373037 O\n0.677321 0.615816 0.011313 O\n0.322679 0.384183 0.988686 O\n0.615816 0.677321 0.511313 O\n0.209424 0.032339 0.365606 O\n0.384184 0.322679 0.488686 O\n0.614930 0.137518 0.126962 O\n0.967661 0.790576 0.134392 O\n",
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"elements": [
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"volume": 225.6387428312331,
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"formula_full": "Zn2 Cu2 Si4 O12",
"formula_reduced": "ZnCu(SiO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
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{
"id": "jvasp-27046",
"created_at": "2022-09-04T14:38:27.683868Z",
"updated_at": "2022-09-04T14:38:27.683906Z",
"structure_string": "Na2 Fe2 Si4 O12\n1.0\n5.132271 -0.001120 1.179336\n1.329405 6.249838 0.652616\n0.002101 -0.005046 6.422911\nNa Fe Si O\n2 2 4 12\ndirect\n0.249998 0.701097 0.298902 Na\n0.749999 0.298901 0.701098 Na\n0.250000 0.086150 0.913850 Fe\n0.749999 0.913850 0.086151 Fe\n0.271419 0.198723 0.387211 Si\n0.728581 0.801276 0.612789 Si\n0.771418 0.387211 0.198725 Si\n0.228582 0.612790 0.801275 Si\n0.132351 0.809612 0.969198 O\n0.367648 0.030803 0.190389 O\n0.497780 0.343127 0.367217 O\n0.693556 0.626652 0.096009 O\n0.806441 0.903992 0.373349 O\n0.306444 0.373346 0.903992 O\n0.193557 0.096008 0.626651 O\n0.997778 0.367217 0.343126 O\n0.502220 0.656875 0.632783 O\n0.002222 0.632781 0.656874 O\n0.867647 0.190388 0.030804 O\n0.632351 0.969197 0.809612 O\n",
"nsites": 20,
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"spacegroup": 15
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{
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"created_at": "2022-09-04T14:38:28.010853Z",
"updated_at": "2022-09-04T14:38:28.010865Z",
"structure_string": "Ca6 Y4 N8\n1.0\n6.586104 0.003602 0.000459\n-5.462498 6.485950 -0.000000\n0.001846 0.001555 7.096416\nCa Y N\n6 4 8\ndirect\n0.265759 0.028403 0.951910 Ca\n0.734240 0.762644 0.548091 Ca\n0.734240 0.971596 0.048091 Ca\n0.265758 0.237355 0.451910 Ca\n-0.000000 0.649949 0.750000 Ca\n-0.000000 0.350050 0.250000 Ca\n0.715289 0.497125 0.111871 Y\n0.284710 0.781835 0.388130 Y\n0.715289 0.218164 0.611871 Y\n0.284710 0.502874 0.888130 Y\n0.235359 0.722226 0.066005 N\n0.256376 0.978700 0.595557 N\n0.743623 0.722323 0.904444 N\n0.743623 0.021299 0.404443 N\n0.256376 0.277676 0.095557 N\n0.764640 0.277773 0.933996 N\n0.235359 0.513134 0.566005 N\n0.764640 0.486865 0.433996 N\n",
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"formula_full": "Ca6 Y4 N8",
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{
"id": "jvasp-12582",
"created_at": "2022-09-04T14:38:28.634526Z",
"updated_at": "2022-09-04T14:38:28.634555Z",
"structure_string": "Zn2 H4 Se2 O10\n1.0\n5.125008 -0.061436 -1.596573\n-1.231402 4.975252 -1.596573\n0.006371 0.008040 7.681996\nZn H Se O\n2 4 2 10\ndirect\n-0.000000 0.000000 0.500000 Zn\n0.500000 0.499999 0.000000 Zn\n0.628871 0.036987 0.202307 H\n0.463013 0.871129 0.297694 H\n0.371130 0.963012 0.797695 H\n0.536988 0.128870 0.702307 H\n0.912283 0.587717 0.750001 Se\n0.087718 0.412282 0.250000 Se\n0.196385 0.291573 0.426985 O\n0.813659 0.248397 0.656307 O\n0.748397 0.313658 0.156307 O\n0.186342 0.751602 0.343694 O\n0.381558 0.118442 0.750001 O\n0.618443 0.881557 0.250001 O\n0.791573 0.696384 0.926985 O\n0.803616 0.708426 0.573016 O\n0.208427 0.303615 0.073016 O\n0.251603 0.686341 0.843695 O\n",
"nsites": 18,
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"elements": [
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"density": 3.8470889487854127,
"density_atomic": 0.0921051634364429,
"volume": 195.42878301737,
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"formula_full": "Zn2 H4 Se2 O10",
"formula_reduced": "ZnH2SeO5",
"formula_anonymous": "ABC2D5",
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"spacegroup": 15
},
{
"id": "jvasp-21516",
"created_at": "2022-09-04T14:38:28.532499Z",
"updated_at": "2022-09-04T14:38:28.532533Z",
"structure_string": "Nd4 Te8 O22\n1.0\n5.183348 -0.000000 0.857354\n2.474098 6.322444 1.139511\n0.010409 -0.045074 16.034361\nNd Te O\n4 8 22\ndirect\n0.624775 0.199808 0.037096 Nd\n0.138322 0.699808 0.537096 Nd\n0.861679 0.300192 0.462903 Nd\n0.375226 0.800192 0.962903 Nd\n0.593328 0.884244 0.370648 Te\n0.848221 0.615755 0.129352 Te\n0.406673 0.115756 0.629352 Te\n0.151780 0.384245 0.870648 Te\n0.148307 0.041031 0.203476 Te\n0.851694 0.958969 0.796524 Te\n0.607186 0.541031 0.703475 Te\n0.392815 0.458969 0.296524 Te\n0.667875 0.527885 0.057362 O\n0.950797 0.811221 0.046597 O\n0.808616 0.688778 0.453402 O\n0.332126 0.472115 0.942638 O\n0.746878 0.027886 0.557362 O\n0.862216 0.250000 0.750000 O\n0.313362 0.871152 0.630482 O\n0.185004 0.371152 0.130482 O\n0.686639 0.128848 0.369517 O\n0.191385 0.311222 0.546598 O\n0.049204 0.188779 0.953402 O\n0.432809 0.548431 0.399443 O\n0.380685 0.951569 0.100557 O\n0.567192 0.451569 0.600557 O\n0.619316 0.048431 0.899443 O\n0.090951 0.373070 0.326841 O\n0.790862 0.126930 0.173159 O\n0.909050 0.626930 0.673159 O\n0.209139 0.873070 0.826841 O\n0.137785 0.750000 0.250000 O\n0.814997 0.628848 0.869517 O\n0.253123 0.972114 0.442638 O\n",
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{
"id": "jvasp-22944",
"created_at": "2022-09-04T14:38:28.581224Z",
"updated_at": "2022-09-04T14:38:28.581250Z",
"structure_string": "K8 Ga8 S16\n1.0\n7.341067 0.006048 -0.923365\n-0.122210 7.340047 -0.923365\n-0.006127 -0.006233 14.804676\nK Ga S\n8 8 16\ndirect\n0.672941 0.549488 0.448462 K\n0.242115 0.117890 0.724387 K\n0.672879 0.047722 0.446786 K\n0.047722 0.672880 0.946787 K\n0.744111 0.118610 0.726098 K\n0.118609 0.744112 0.226098 K\n0.549487 0.672942 0.948463 K\n0.117890 0.242115 0.224387 K\n0.808715 0.186561 -0.001606 Ga\n0.186532 0.314079 0.498259 Ga\n0.314079 0.186532 -0.001741 Ga\n0.605421 0.477664 0.174689 Ga\n0.477664 0.605421 0.674689 Ga\n0.982970 0.605340 0.674377 Ga\n0.605339 0.982971 0.174377 Ga\n0.186561 0.808715 0.498394 Ga\n0.840239 0.464948 0.086778 S\n0.037866 0.163562 0.904734 S\n0.163561 0.037867 0.404735 S\n0.839897 0.951648 0.086263 S\n0.537339 0.163202 0.901955 S\n0.326779 0.464945 0.086596 S\n0.464945 0.326779 0.586597 S\n0.628778 0.753964 0.268136 S\n0.753963 0.628779 0.768136 S\n0.951568 0.326862 0.586083 S\n0.326861 0.951567 0.086083 S\n0.254252 0.629624 0.770899 S\n0.629624 0.254252 0.270899 S\n0.464946 0.840239 0.586778 S\n0.951648 0.839898 0.586263 S\n0.163202 0.537339 0.401954 S\n",
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"formula_full": "K8 Ga8 S16",
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{
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"created_at": "2022-09-04T14:38:28.762450Z",
"updated_at": "2022-09-04T14:38:28.762473Z",
"structure_string": "Na4 Te8 Mo2 O24\n1.0\n5.795245 -0.000000 -0.000000\n-2.897622 8.416015 -2.310688\n-0.000000 -0.045479 11.274773\nNa Te Mo O\n4 8 2 24\ndirect\n0.980109 0.425786 0.269634 Na\n0.554322 0.574213 0.230365 Na\n0.019892 0.574213 0.730365 Na\n0.445679 0.425786 0.769634 Na\n0.125114 0.811689 0.405541 Te\n0.313426 0.188310 0.094459 Te\n0.874886 0.188310 0.594459 Te\n0.686575 0.811689 0.905541 Te\n0.162756 0.688992 0.064346 Te\n0.473765 0.311007 0.435653 Te\n0.837245 0.311007 0.935653 Te\n0.526236 0.688992 0.564346 Te\n0.331091 -0.000000 0.750000 Mo\n0.668910 -0.000000 0.250000 Mo\n0.836185 0.955927 0.358563 O\n0.880255 0.044072 0.141436 O\n0.610492 0.978511 0.867097 O\n0.631980 0.021489 0.632902 O\n0.389509 0.021489 0.132902 O\n0.368021 0.978511 0.367097 O\n0.696181 0.682255 0.745312 O\n0.013925 0.317744 0.754687 O\n0.303820 0.317744 0.254687 O\n0.986077 0.682256 0.245312 O\n0.344749 0.673533 0.905794 O\n0.170961 0.484263 0.070164 O\n0.655251 0.326466 0.094205 O\n0.328784 0.673533 0.405794 O\n0.313303 0.484263 0.570163 O\n0.829040 0.515737 0.929836 O\n0.686698 0.515737 0.429835 O\n0.119745 0.955927 0.858563 O\n0.503537 0.219480 0.838853 O\n0.284055 0.780519 0.661146 O\n0.496464 0.780519 0.161147 O\n0.715945 0.219480 0.338853 O\n0.671217 0.326466 0.594205 O\n0.163816 0.044072 0.641436 O\n",
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"elements": [
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],
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"density": 5.104783898196935,
"density_atomic": 0.06917970874382617,
"volume": 549.2940153985722,
"volume_molar": 8.70506810356792,
"formula_full": "Na4 Te8 Mo2 O24",
"formula_reduced": "Na2Te4MoO12",
"formula_anonymous": "AB2C4D12",
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"spacegroup": 15
},
{
"id": "jvasp-25196",
"created_at": "2022-09-04T14:38:28.773116Z",
"updated_at": "2022-09-04T14:38:28.773137Z",
"structure_string": "S20\n1.0\n7.924408 0.017685 1.927880\n1.211688 7.831244 1.927880\n0.055435 0.047626 8.241945\nS\n20\ndirect\n0.913338 0.243363 0.875710 S\n0.459434 0.887722 0.231696 S\n-0.012114 0.090913 0.695516 S\n0.009558 0.643207 0.767992 S\n0.235079 0.112616 0.562140 S\n0.856793 0.490442 0.732009 S\n0.387384 0.264920 0.937861 S\n0.540566 0.112278 0.768305 S\n0.990442 0.356792 0.232009 S\n0.256637 0.586661 0.624291 S\n0.012114 0.909087 0.304484 S\n0.143207 0.509558 0.267991 S\n0.743363 0.413338 0.375709 S\n0.612278 0.040566 0.268305 S\n0.764920 0.887383 0.437861 S\n0.086662 0.756637 0.124291 S\n0.409087 0.512114 0.804485 S\n0.590913 0.487886 0.195516 S\n0.387722 0.959433 0.731696 S\n0.612616 0.735079 0.062139 S\n",
"nsites": 20,
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{
"id": "jvasp-25590",
"created_at": "2022-09-04T14:38:28.974386Z",
"updated_at": "2022-09-04T14:38:28.974406Z",
"structure_string": "Rb2 Be4 P6 O20\n1.0\n6.980231 0.002572 2.814560\n1.497964 6.817604 2.814560\n0.016434 0.013220 8.933679\nRb Be P O\n2 4 6 20\ndirect\n0.302153 0.697845 0.750000 Rb\n0.697846 0.302154 0.250000 Rb\n0.299205 0.216636 0.059930 Be\n0.700794 0.783363 0.940071 Be\n0.783363 0.700795 0.440071 Be\n0.216636 0.299205 0.559930 Be\n0.492776 0.869963 0.256915 P\n0.887399 0.112600 0.750000 P\n0.112599 0.887399 0.250000 P\n0.507223 0.130036 0.743085 P\n0.130036 0.507223 0.243085 P\n0.869963 0.492776 0.756916 P\n0.461507 0.088990 0.165106 O\n0.573627 0.810610 0.404370 O\n0.823903 0.270415 0.850420 O\n0.085744 0.128436 0.623205 O\n0.426372 0.189389 0.595631 O\n0.911009 0.538492 0.334894 O\n0.538492 0.911009 0.834895 O\n0.128436 0.085744 0.123205 O\n0.729584 0.176096 0.649581 O\n0.088990 0.461507 0.665106 O\n0.810610 0.573627 0.904370 O\n0.176096 0.729584 0.149581 O\n0.914255 0.871563 0.376796 O\n0.270414 0.823903 0.350420 O\n0.189389 0.426372 0.095631 O\n0.739571 0.598206 0.640733 O\n0.598206 0.739572 0.140733 O\n0.401793 0.260428 0.859268 O\n0.260427 0.401794 0.359268 O\n0.871563 0.914255 0.876796 O\n",
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"formula_full": "Rb2 Be4 P6 O20",
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"formula_anonymous": "AB2C3D10",
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"spacegroup": 15
},
{
"id": "jvasp-11274",
"created_at": "2022-09-04T14:38:28.883880Z",
"updated_at": "2022-09-04T14:38:28.883909Z",
"structure_string": "Sn2 F8\n1.0\n-5.590358 0.007138 -0.020428\n-0.008967 -5.088183 1.093532\n2.786751 1.146589 4.600173\nSn F\n2 8\ndirect\n0.057161 0.500462 0.001226 Sn\n0.445912 0.000563 0.001281 Sn\n0.044088 0.165883 0.780921 F\n0.458986 0.335152 0.221574 F\n0.785517 0.835701 0.261734 F\n0.978466 0.335675 0.261644 F\n0.717557 0.665334 0.740782 F\n0.524598 0.165362 0.740861 F\n0.238316 0.665837 0.781061 F\n0.264754 0.835193 0.221444 F\n",
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"volume_molar": 8.286032348413858,
"formula_full": "Sn2 F8",
"formula_reduced": "SnF4",
"formula_anonymous": "AB4",
"energy_above_hull": 0.0116299999999999,
"spacegroup": 15
},
{
"id": "jvasp-26821",
"created_at": "2022-09-04T14:38:28.995814Z",
"updated_at": "2022-09-04T14:38:28.995846Z",
"structure_string": "Pr6 Si4 S16 Cl2\n1.0\n7.718618 -0.000000 -0.000000\n-3.859309 7.758397 -1.041598\n-0.000000 -0.044327 11.024424\nPr Si S Cl\n6 4 16 2\ndirect\n0.314157 0.387523 0.184819 Pr\n0.624116 -0.000000 0.250000 Pr\n0.073366 0.387523 0.684819 Pr\n0.926634 0.612477 0.315181 Pr\n0.375884 -0.000000 0.750000 Pr\n0.685843 0.612477 0.815180 Pr\n0.372699 0.681129 0.472450 Si\n0.691569 0.318871 0.027550 Si\n0.308431 0.681129 0.972450 Si\n0.627301 0.318871 0.527550 Si\n0.554488 0.293241 0.337762 S\n0.275680 0.871042 0.454492 S\n0.404637 0.128958 0.045508 S\n0.445512 0.706759 0.662237 S\n0.604386 0.707745 0.359248 S\n0.142141 0.429911 0.415354 S\n0.896642 0.292257 0.140752 S\n0.857859 0.570089 0.584646 S\n0.261246 0.706759 0.162238 S\n0.595363 0.871042 0.954492 S\n0.287770 0.429911 0.915354 S\n0.103358 0.707744 0.859248 S\n0.712230 0.570089 0.084646 S\n0.395614 0.292256 0.640751 S\n0.724321 0.128958 0.545507 S\n0.738754 0.293241 0.837762 S\n0.000433 -0.000000 0.250000 Cl\n-0.000433 -0.000000 0.750000 Cl\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Pr",
"Si",
"S",
"Cl"
],
"chemical_system": "Cl-Pr-S-Si",
"density": 3.8799449554133387,
"density_atomic": 0.042435084989538054,
"volume": 659.831363761923,
"volume_molar": 14.191419108703796,
"formula_full": "Pr6 Si4 S16 Cl2",
"formula_reduced": "Pr3Si2S8Cl",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.230908629821428,
"spacegroup": 15
}
]
}