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{
"id": "jvasp-112323",
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"structure_string": "Na2 Cr2 P4 S12\n1.0\n10.964777 0.046901 4.441477\n9.021827 6.197667 2.341713\n0.019804 -0.062693 6.783190\nNa Cr P S\n2 2 4 12\ndirect\n0.333967 0.333967 0.666033 Na\n0.583966 0.583968 0.916033 Na\n0.000521 0.000521 -0.000521 Cr\n0.250521 0.250521 0.249479 Cr\n0.105013 0.216434 0.012789 P\n0.216433 0.105014 0.665764 P\n0.237211 0.584236 0.144987 P\n0.584236 0.237211 0.033566 P\n0.966484 0.373589 0.566541 S\n0.373588 0.966485 0.093386 S\n0.780205 0.197485 0.777423 S\n0.197484 0.780206 0.244887 S\n0.472577 0.005113 0.469795 S\n0.295891 0.857182 0.682285 S\n0.567714 0.085359 0.954109 S\n0.085358 0.567715 0.392818 S\n0.156613 0.683460 0.876411 S\n0.857182 0.295891 0.164642 S\n0.005112 0.472577 0.052516 S\n0.683459 0.156613 0.283516 S\n",
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{
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"structure_string": "Na2 Mg8 As6 O24\n1.0\n6.525720 0.000000 -2.179196\n-0.727720 6.485017 -2.179196\n-0.018978 -0.021227 10.803575\nNa Mg As O\n2 8 6 24\ndirect\n0.250000 0.750000 0.499999 Na\n0.500000 0.500000 -0.000000 Na\n0.875000 0.881581 0.249999 Mg\n0.375000 0.368419 0.250000 Mg\n0.118419 0.625000 0.749999 Mg\n0.520699 0.020699 0.041398 Mg\n0.979301 0.479301 0.958601 Mg\n0.229301 0.229301 0.458601 Mg\n0.770699 0.770699 0.541398 Mg\n0.631581 0.125000 0.749999 Mg\n0.000000 0.000000 0.000000 As\n0.375000 0.781397 0.250000 As\n0.531397 0.625000 0.749999 As\n0.218603 0.125000 0.749999 As\n0.875000 0.468603 0.249999 As\n0.750000 0.250000 0.499999 As\n0.318058 0.105541 0.618134 O\n0.300076 0.512594 0.618134 O\n0.262594 0.550076 0.118134 O\n0.894459 0.699924 0.381865 O\n0.736474 0.085556 0.588637 O\n0.449924 0.144459 0.881865 O\n0.852164 0.503081 0.588637 O\n0.253081 0.102164 0.088638 O\n0.914444 0.147836 0.411362 O\n0.496919 0.263526 0.411362 O\n0.013526 0.746919 0.911362 O\n0.897836 0.164444 0.911361 O\n0.835556 0.986474 0.088637 O\n0.431941 0.737406 0.881865 O\n0.071793 0.892512 0.697300 O\n0.554788 0.875508 0.197300 O\n0.107488 0.374492 0.302699 O\n0.195212 0.928208 0.302699 O\n0.678207 0.445212 0.802698 O\n0.124492 0.357488 0.802699 O\n0.642511 0.321793 0.197300 O\n0.855541 0.568059 0.118134 O\n0.625508 0.804788 0.697300 O\n0.487406 0.681942 0.381865 O\n",
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{
"id": "jvasp-24650",
"created_at": "2022-09-04T14:37:07.680344Z",
"updated_at": "2022-09-04T14:37:07.680365Z",
"structure_string": "Ba4 Hg4 S8\n1.0\n4.251001 0.000000 0.000000\n0.000000 7.396571 0.000000\n0.000000 0.000000 14.514128\nBa Hg S\n4 4 8\ndirect\n0.000000 0.005991 0.898348 Ba\n0.000000 0.681071 0.609009 Ba\n0.000000 0.505990 0.101653 Ba\n0.000000 0.181071 0.390991 Ba\n0.500000 0.662704 0.353116 Hg\n0.500000 0.162704 0.646884 Hg\n0.500000 0.003634 0.143234 Hg\n0.500000 0.503634 0.856766 Hg\n0.500000 0.389507 0.530331 S\n0.500000 0.889507 0.469669 S\n0.000000 0.886882 0.224774 S\n0.000000 0.386882 0.775226 S\n0.500000 0.395395 0.261673 S\n0.500000 0.731217 0.983860 S\n0.500000 0.231217 0.016140 S\n0.500000 0.895395 0.738327 S\n",
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{
"id": "jvasp-120455",
"created_at": "2022-09-04T14:38:38.359289Z",
"updated_at": "2022-09-04T14:38:38.359314Z",
"structure_string": "Er6 Al7 Cu16\n1.0\n7.483450 -0.000000 4.320572\n2.494483 7.055465 4.320572\n0.000000 -0.000000 8.641144\nEr Al Cu\n6 7 16\ndirect\n0.710543 0.710543 0.289457 Er\n0.289457 0.710543 0.289457 Er\n0.710543 0.289457 0.289457 Er\n0.289457 0.289457 0.710543 Er\n0.710543 0.289457 0.710543 Er\n0.289457 0.710543 0.710543 Er\n0.500000 0.000000 -0.000000 Al\n-0.000000 0.500000 0.000000 Al\n0.500000 0.500000 -0.000000 Al\n-0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.328240 0.015280 0.328240 Cu\n0.328240 0.328240 0.015280 Cu\n0.671760 0.671759 0.671759 Cu\n0.984719 0.671759 0.671759 Cu\n0.671760 0.984719 0.671760 Cu\n0.671760 0.671759 0.984719 Cu\n0.120980 0.120980 0.120980 Cu\n0.879020 0.362940 0.879019 Cu\n0.120980 0.637060 0.120980 Cu\n0.120980 0.120980 0.637060 Cu\n0.879019 0.879019 0.879019 Cu\n0.362940 0.879019 0.879019 Cu\n0.015280 0.328240 0.328240 Cu\n0.879019 0.879019 0.362940 Cu\n0.637060 0.120980 0.120980 Cu\n0.328240 0.328240 0.328240 Cu\n",
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{
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"created_at": "2022-09-04T14:38:06.627029Z",
"updated_at": "2022-09-04T14:38:06.627054Z",
"structure_string": "Zn4 Bi4 As4 O20\n1.0\n7.629750 0.000000 0.000000\n0.000000 6.852818 0.000000\n0.000000 0.000000 8.724922\nZn Bi As O\n4 4 4 20\ndirect\n-0.031312 0.617442 0.205169 Zn\n0.531312 0.382559 0.705169 Zn\n0.031312 0.117442 0.294831 Zn\n0.468688 0.882559 0.794831 Zn\n0.284755 0.677169 0.491955 Bi\n0.215245 0.322832 -0.008045 Bi\n0.715245 0.177169 0.008045 Bi\n0.784755 0.822832 0.508045 Bi\n0.961398 0.340026 0.638153 As\n0.538602 0.659975 0.138153 As\n0.461398 0.159975 0.361847 As\n0.038602 0.840026 0.861847 As\n0.339802 0.640497 0.227686 O\n0.477886 0.162536 0.841882 O\n0.022114 0.837465 0.341882 O\n0.790905 0.338531 0.766323 O\n0.709095 0.661469 0.266323 O\n0.209095 0.838531 0.733677 O\n0.290905 0.161469 0.233677 O\n0.160198 0.359503 0.727685 O\n0.839802 0.859503 0.772314 O\n-0.050999 0.543867 0.521298 O\n0.952044 0.140872 0.518868 O\n0.547956 0.859129 0.018868 O\n0.047956 0.640872 0.981132 O\n0.452044 0.359128 0.481132 O\n-0.022114 0.337464 0.158118 O\n0.550999 0.456133 0.021298 O\n0.050999 0.043867 0.978701 O\n0.449001 0.956134 0.478701 O\n0.660198 0.140497 0.272314 O\n0.522114 0.662536 0.658118 O\n",
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{
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"created_at": "2022-09-04T14:37:42.293827Z",
"updated_at": "2022-09-04T14:37:42.293847Z",
"structure_string": "Ba6 Ca4 Si4 N12\n1.0\n4.956749 3.429990 -1.033020\n4.956749 -3.429990 -1.033020\n0.005290 0.000000 -13.412294\nBa Ca Si N\n6 4 4 12\ndirect\n0.404474 0.595526 0.250000 Ba\n0.595526 0.404474 0.750000 Ba\n0.798580 0.323285 0.007062 Ba\n0.676716 0.201421 0.492938 Ba\n0.201421 0.676716 0.992938 Ba\n0.323285 0.798580 0.507061 Ba\n0.091707 0.211341 0.282249 Ca\n0.788660 0.908294 0.217751 Ca\n0.908294 0.788660 0.717751 Ca\n0.211341 0.091707 0.782249 Ca\n0.630320 0.928374 0.920035 Si\n0.071626 0.369681 0.579964 Si\n0.928374 0.630320 0.420036 Si\n0.369681 0.071626 0.079964 Si\n0.227716 0.436809 0.661532 N\n0.983786 0.890203 0.369711 N\n0.109797 0.016214 0.130288 N\n0.016214 0.109797 0.630288 N\n0.890203 0.983786 0.869711 N\n0.197479 0.377006 0.446469 N\n0.622994 0.802522 0.053531 N\n0.802522 0.622994 0.553531 N\n0.377006 0.197479 0.946468 N\n0.772284 0.563192 0.338468 N\n0.436809 0.227716 0.161532 N\n0.563192 0.772284 0.838468 N\n",
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{
"id": "jvasp-24630",
"created_at": "2022-09-04T14:37:18.607856Z",
"updated_at": "2022-09-04T14:37:18.607874Z",
"structure_string": "Hg6 Te4 Br4\n1.0\n7.917520 0.000000 -2.799266\n-3.958760 6.856773 -2.799266\n-0.000000 0.000000 8.397798\nHg Te Br\n6 4 4\ndirect\n0.750000 0.940242 0.190242 Hg\n0.309758 0.250000 0.559757 Hg\n0.559758 0.309757 0.250000 Hg\n0.190243 0.750000 0.940242 Hg\n0.940242 0.190243 0.750000 Hg\n0.250000 0.559757 0.309757 Hg\n0.941763 0.500000 -0.000001 Te\n0.500000 -0.000000 0.941763 Te\n0.558237 0.558237 0.558237 Te\n-0.000000 0.941762 0.499999 Te\n0.468120 0.500000 -0.000001 Br\n0.500000 -0.000000 0.468120 Br\n-0.000000 0.468120 0.500000 Br\n0.031880 0.031880 0.031880 Br\n",
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{
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"structure_string": "Li2 V6 Te4 O24\n1.0\n6.197119 -0.031710 -0.342787\n-1.832226 6.874078 -0.262933\n0.022107 0.033744 10.710575\nLi V Te O\n2 6 4 24\ndirect\n0.794379 0.759188 0.107399 Li\n0.205621 0.240812 0.892602 Li\n0.379884 0.802857 0.582427 V\n0.620110 0.230687 0.079448 V\n0.379890 0.769313 0.920552 V\n0.661861 0.219318 0.751537 V\n0.620116 0.197143 0.417573 V\n0.338139 0.780681 0.248464 V\n0.838172 0.776692 0.406664 Te\n0.140421 0.183159 0.214112 Te\n0.161828 0.223308 0.593336 Te\n0.859579 0.816841 0.785888 Te\n0.521886 0.161036 0.254233 O\n0.358373 0.269274 0.458152 O\n0.376266 0.280853 0.734441 O\n0.146641 0.877649 0.883487 O\n0.853359 0.122351 0.116514 O\n0.414913 0.839336 0.083280 O\n0.623734 0.719147 0.265560 O\n0.741621 0.461972 0.091047 O\n0.621339 0.121180 0.592665 O\n0.827545 0.438438 0.753401 O\n0.910878 0.100597 0.786625 O\n0.200456 0.588348 0.575679 O\n0.148038 0.942953 0.595146 O\n0.851962 0.057047 0.404854 O\n0.799544 0.411651 0.424321 O\n0.172455 0.561562 0.246600 O\n0.641627 0.730726 0.541848 O\n0.700300 0.775364 0.934706 O\n0.299700 0.224636 0.065294 O\n0.378661 0.878820 0.407336 O\n0.478114 0.838964 0.745768 O\n0.089121 0.899403 0.213376 O\n0.258378 0.538027 0.908954 O\n0.585087 0.160664 0.916720 O\n",
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{
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"created_at": "2022-09-04T14:35:52.040113Z",
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"structure_string": "Na6 Th2 P6 O22\n1.0\n6.514513 0.296474 -0.374004\n-2.585618 7.751836 -2.950136\n-0.001155 0.037701 8.874105\nNa Th P O\n6 2 6 22\ndirect\n0.406508 0.181805 0.564441 Na\n0.360811 0.992663 0.131169 Na\n0.639187 0.007337 0.868832 Na\n0.593490 0.818195 0.435559 Na\n0.305614 0.586751 0.040944 Na\n0.694384 0.413249 0.959056 Na\n0.926080 0.665459 0.711969 Th\n0.073918 0.334541 0.288032 Th\n0.147844 0.137641 0.869089 P\n0.100033 0.780947 0.363830 P\n0.852154 0.862359 0.130911 P\n0.595236 0.384508 0.293033 P\n0.899965 0.219053 0.636170 P\n0.404763 0.615492 0.706967 P\n0.908707 0.717633 0.997260 O\n0.501241 0.507140 0.239101 O\n0.889155 0.821729 0.296219 O\n0.498758 0.492860 0.760899 O\n0.709265 0.279196 0.162235 O\n0.699774 0.095262 0.646561 O\n0.110843 0.178271 0.703781 O\n0.911592 0.402319 0.746060 O\n0.406851 0.262509 0.332016 O\n0.934944 0.200442 0.463393 O\n0.988011 0.966253 0.839666 O\n0.620914 0.859477 0.109086 O\n0.011987 0.033747 0.160335 O\n0.300224 0.904738 0.353439 O\n0.379085 0.140523 0.890914 O\n0.091291 0.282367 0.002740 O\n0.088406 0.597681 0.253940 O\n0.290733 0.720804 0.837765 O\n0.593147 0.737491 0.667985 O\n0.226551 0.526181 0.556358 O\n0.065055 0.799558 0.536607 O\n0.773448 0.473819 0.443643 O\n",
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{
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"created_at": "2022-09-04T14:38:35.677394Z",
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"structure_string": "Ho10 Pb6\n1.0\n4.480703 -7.760806 0.000000\n4.480703 7.760806 -0.000000\n0.000000 0.000000 6.551248\nHo Pb\n10 6\ndirect\n0.333333 0.666667 0.000000 Ho\n0.666667 0.333333 0.500000 Ho\n0.666667 0.333333 0.000000 Ho\n0.333333 0.666667 0.500000 Ho\n-0.000000 0.763869 0.750000 Ho\n0.763869 0.763869 0.250000 Ho\n0.236131 -0.000000 0.250000 Ho\n0.763869 -0.000000 0.750000 Ho\n0.236130 0.236130 0.750000 Ho\n-0.000000 0.236131 0.250000 Ho\n-0.000000 0.394309 0.750000 Pb\n0.394309 0.394309 0.250000 Pb\n0.605691 -0.000000 0.250000 Pb\n0.394309 -0.000000 0.750000 Pb\n0.605690 0.605690 0.750000 Pb\n-0.000000 0.605691 0.250000 Pb\n",
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"created_at": "2022-09-04T14:38:53.272524Z",
"updated_at": "2022-09-04T14:38:53.272556Z",
"structure_string": "Ba6 Ca2 Ta1 Ru3 O18\n1.0\n5.962677 -0.000052 -0.000198\n2.981386 5.163806 -0.000000\n0.000445 -0.000257 14.797178\nBa Ca Ta Ru O\n6 2 1 3 18\ndirect\n0.333333 0.333334 0.607015 Ba\n0.666666 0.666668 0.410565 Ba\n0.666667 0.666667 0.100781 Ba\n0.333329 0.333336 0.908670 Ba\n0.999998 0.000001 0.752246 Ba\n-0.000000 0.000001 0.247737 Ba\n0.000001 0.000000 0.501611 Ca\n0.999998 0.000002 -0.000397 Ca\n0.333332 0.333334 0.344818 Ta\n0.333335 0.333333 0.155492 Ru\n0.666669 0.666667 0.658154 Ru\n0.666661 0.666670 0.842799 Ru\n0.177535 0.644939 0.086980 O\n0.484183 0.031633 0.246490 O\n0.515825 0.515832 0.749993 O\n0.968344 0.515829 0.749996 O\n0.515825 0.968345 0.749993 O\n0.177535 0.177528 0.086980 O\n0.644946 0.177527 0.086984 O\n0.823768 0.823785 0.908884 O\n0.172485 0.172489 0.407995 O\n0.823768 0.352449 0.908884 O\n0.822468 0.822462 0.589827 O\n0.355080 0.822462 0.589823 O\n0.822467 0.355072 0.589827 O\n0.031632 0.484185 0.246489 O\n0.655025 0.172489 0.407996 O\n0.172485 0.655028 0.407995 O\n0.352434 0.823784 0.908881 O\n0.484183 0.484185 0.246490 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Ta",
"Ru",
"O"
],
"chemical_system": "Ba-Ca-O-Ru-Ta",
"density": 6.109413327896996,
"density_atomic": 0.06584593476288998,
"volume": 455.6089925373443,
"volume_molar": 9.14580494860559,
"formula_full": "Ba6 Ca2 Ta1 Ru3 O18",
"formula_reduced": "Ba6Ca2Ta(RuO6)3",
"formula_anonymous": "AB2C3D6E18",
"energy_above_hull": 2.541676345333333,
"spacegroup": 156
},
{
"id": "jvasp-12540",
"created_at": "2022-09-04T14:38:06.331126Z",
"updated_at": "2022-09-04T14:38:06.331153Z",
"structure_string": "K4 Zn2 Br8\n1.0\n0.000000 7.252918 -0.034134\n7.440578 0.000000 0.000000\n0.000000 -2.843582 -8.427289\nK Zn Br\n4 2 8\ndirect\n0.233226 0.773507 0.430980 K\n0.766775 0.273507 0.569020 K\n0.282367 0.770985 0.947504 K\n0.717634 0.270985 0.052495 K\n0.719601 0.738550 0.797877 Zn\n0.280399 0.238550 0.202123 Zn\n0.903650 0.708808 0.077327 Br\n0.096350 0.208808 0.922673 Br\n0.917207 0.716393 0.623700 Br\n0.082794 0.216393 0.376300 Br\n0.519771 0.007397 0.744998 Br\n0.480230 0.507397 0.255001 Br\n0.474830 0.499552 0.731707 Br\n0.525170 0.999552 0.268293 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"K",
"Zn",
"Br"
],
"chemical_system": "Br-K-Zn",
"density": 3.3773140845592944,
"density_atomic": 0.030734884924370227,
"volume": 455.50845674060605,
"volume_molar": 19.59382888473072,
"formula_full": "K4 Zn2 Br8",
"formula_reduced": "K2ZnBr4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 0.0,
"spacegroup": 4
}
]
}