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{
"id": "jvasp-30605",
"created_at": "2022-09-04T14:37:31.854902Z",
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{
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"structure_string": "Na4 Zr2 Si8 O22\n1.0\n7.487252 -0.021516 1.008284\n0.553374 7.466805 1.008284\n0.005744 0.005319 8.624547\nNa Zr Si O\n4 2 8 22\ndirect\n0.073526 0.926474 0.250000 Na\n0.926472 0.073527 0.750000 Na\n0.391318 0.608682 0.250000 Na\n0.608681 0.391318 0.750000 Na\n0.500000 -0.000000 -0.000000 Zr\n-0.000001 0.500000 0.500000 Zr\n0.804122 0.663526 0.139472 Si\n0.336473 0.195878 0.360527 Si\n0.733598 0.166400 0.429087 Si\n0.166400 0.733599 0.929087 Si\n0.266401 0.833600 0.570913 Si\n0.195877 0.336474 0.860527 Si\n0.833599 0.266401 0.070913 Si\n0.663525 0.804123 0.639473 Si\n0.755696 0.956361 0.504521 O\n0.245713 0.526090 0.917934 O\n0.473910 0.754286 0.582066 O\n0.043639 0.244303 0.995479 O\n0.204728 0.376194 0.351666 O\n0.840049 0.159951 0.250000 O\n0.623805 0.795272 0.148334 O\n0.795271 0.623806 0.648334 O\n0.376194 0.204728 0.851666 O\n0.108830 0.376343 0.697003 O\n0.623656 0.891170 0.802996 O\n0.891169 0.623657 0.302996 O\n0.244303 0.043639 0.495479 O\n0.376343 0.108830 0.197003 O\n0.715901 0.172887 0.965508 O\n0.172887 0.715903 0.465507 O\n0.284097 0.827113 0.034492 O\n0.754286 0.473910 0.082066 O\n0.526089 0.245714 0.417934 O\n0.159950 0.840050 0.750000 O\n0.827112 0.284098 0.534492 O\n0.956360 0.755697 0.004520 O\n",
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"formula_full": "Na4 Zr2 Si8 O22",
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{
"id": "jvasp-23084",
"created_at": "2022-09-04T14:37:32.389678Z",
"updated_at": "2022-09-04T14:37:32.389703Z",
"structure_string": "Mn4 Mo2 P24\n1.0\n5.548957 0.000000 1.574488\n2.035770 7.588837 3.390671\n-0.003809 -0.006361 10.578745\nMn Mo P\n4 2 24\ndirect\n0.628239 0.315552 0.045426 Mn\n0.989217 0.184448 0.454574 Mn\n0.371761 0.684448 0.954574 Mn\n0.010783 0.815552 0.545426 Mn\n0.695554 0.750000 0.250000 Mo\n0.304446 0.250000 0.750000 Mo\n0.299347 0.956023 0.166775 P\n0.422145 0.543978 0.333225 P\n0.001989 0.979264 0.664201 P\n0.645455 0.520736 0.835798 P\n0.998011 0.020736 0.335798 P\n0.354545 0.479264 0.164202 P\n0.668297 0.770722 0.996627 P\n0.435645 0.729279 0.503372 P\n0.331703 0.229278 0.003372 P\n0.050687 0.621254 0.924272 P\n0.923039 0.140363 0.925754 P\n0.010845 0.640363 0.425754 P\n0.076961 0.859638 0.074246 P\n0.023581 0.564663 0.740446 P\n0.328689 0.935338 0.759553 P\n0.976419 0.435338 0.259553 P\n0.671311 0.064662 0.240447 P\n0.577855 0.456023 0.666775 P\n0.700653 0.043978 0.833225 P\n0.403788 0.121253 0.424272 P\n0.949314 0.378747 0.075728 P\n0.596212 0.878747 0.575728 P\n0.989155 0.359638 0.574246 P\n0.564355 0.270722 0.496627 P\n",
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{
"id": "jvasp-43371",
"created_at": "2022-09-04T14:37:33.292076Z",
"updated_at": "2022-09-04T14:37:33.292109Z",
"structure_string": "Ag4 As4 O12\n1.0\n5.489838 5.232563 -0.059967\n-5.489838 5.232563 0.059967\n-1.021110 0.000000 5.096273\nAg As O\n4 4 12\ndirect\n0.776046 0.776046 0.750000 Ag\n0.399801 0.399801 0.750000 Ag\n0.600199 0.600199 0.250000 Ag\n0.223953 0.223953 0.250000 Ag\n0.300208 0.879010 0.756882 As\n0.120990 0.699792 0.256883 As\n0.879010 0.300208 0.743117 As\n0.699792 0.120990 0.243117 As\n0.547963 0.282788 0.175909 O\n0.909708 0.641524 0.146263 O\n0.717211 0.452036 0.675909 O\n0.358476 0.090292 0.646263 O\n0.641524 0.909708 0.353736 O\n0.191116 0.893470 0.039126 O\n0.090292 0.358476 0.853736 O\n0.452036 0.717211 0.824090 O\n0.808883 0.106529 0.960873 O\n0.106529 0.808883 0.539126 O\n0.282788 0.547963 0.324090 O\n0.893470 0.191116 0.460874 O\n",
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{
"id": "jvasp-46842",
"created_at": "2022-09-04T14:37:33.136647Z",
"updated_at": "2022-09-04T14:37:33.136666Z",
"structure_string": "Li6 Cu4 Sb2 O12\n1.0\n2.786208 4.332438 0.046757\n-2.786208 4.332438 -0.046757\n-0.715419 0.000000 9.840391\nLi Cu Sb O\n6 4 2 12\ndirect\n0.315289 0.850079 0.998794 Li\n0.149921 0.684712 0.498794 Li\n0.903434 0.903434 0.750000 Li\n0.096566 0.096566 0.250000 Li\n0.850079 0.315289 0.501206 Li\n0.684712 0.149922 0.001206 Li\n-0.000000 0.500000 -0.000000 Cu\n0.584478 0.584479 0.750000 Cu\n0.415522 0.415522 0.250000 Cu\n0.500000 0.000000 0.500000 Cu\n0.755119 0.755119 0.250000 Sb\n0.244881 0.244882 0.750000 Sb\n0.703488 0.464923 0.130988 O\n0.568929 0.917342 0.851922 O\n0.296513 0.535077 0.869012 O\n0.082659 0.431072 0.351922 O\n0.984777 0.203781 0.886925 O\n0.464923 0.703488 0.369012 O\n0.796220 0.015223 0.386925 O\n0.203781 0.984778 0.613074 O\n0.535077 0.296513 0.630988 O\n0.015223 0.796220 0.113074 O\n0.917341 0.568929 0.648078 O\n0.431072 0.082659 0.148078 O\n",
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"formula_full": "Li6 Cu4 Sb2 O12",
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"formula_anonymous": "AB2C3D6",
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{
"id": "jvasp-50459",
"created_at": "2022-09-04T14:37:33.275848Z",
"updated_at": "2022-09-04T14:37:33.275873Z",
"structure_string": "Nd2 Bi2 O8\n1.0\n-3.006355 2.824321 5.735854\n3.006355 -2.824321 5.735854\n2.701638 2.555279 -5.735854\nNd Bi O\n2 2 8\ndirect\n0.385292 0.135292 0.250000 Nd\n0.614708 0.864708 0.750001 Nd\n0.850568 0.600567 0.250000 Bi\n0.149432 0.399433 0.750001 Bi\n0.716943 0.548374 0.829331 O\n0.780956 0.112386 0.329330 O\n0.463165 0.232591 0.749414 O\n0.016823 0.286249 0.249414 O\n0.983177 0.713751 0.750586 O\n0.536835 0.767409 0.250586 O\n0.219044 0.887614 0.670670 O\n0.283056 0.451626 0.170670 O\n",
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{
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"created_at": "2022-09-04T14:37:33.492188Z",
"updated_at": "2022-09-04T14:37:33.492202Z",
"structure_string": "Ca4 In2 Pd4\n1.0\n5.702086 0.000000 0.000000\n-2.851043 4.933885 -1.312895\n0.000000 -0.044616 8.181265\nCa In Pd\n4 2 4\ndirect\n0.201742 0.702031 0.350355 Ca\n0.499712 0.297968 0.149644 Ca\n0.798258 0.297968 0.649643 Ca\n0.500289 0.702030 0.850355 Ca\n0.837908 -0.000000 0.250000 In\n0.162092 -0.000001 0.749999 In\n0.996337 0.269129 0.002313 Pd\n0.727207 0.730869 0.497686 Pd\n0.003664 0.730869 0.997686 Pd\n0.272793 0.269129 0.502312 Pd\n",
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{
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"created_at": "2022-09-04T14:37:33.645809Z",
"updated_at": "2022-09-04T14:37:33.645836Z",
"structure_string": "Ce6 Zr2 O16\n1.0\n7.624079 -0.032576 -0.038004\n-0.032575 7.624079 -0.038004\n-0.027047 -0.027047 5.410048\nCe Zr O\n6 2 16\ndirect\n0.007250 0.003216 0.009204 Ce\n0.000736 0.499264 0.000000 Ce\n0.253217 0.757250 0.509205 Ce\n0.742750 0.246783 0.490797 Ce\n0.496784 0.492749 0.990797 Ce\n0.749265 0.750735 0.500001 Ce\n0.242277 0.257723 0.500001 Zr\n0.507724 0.992277 0.000001 Zr\n0.488079 0.768665 0.227214 O\n0.739302 0.505729 0.253177 O\n0.731335 0.011920 0.772788 O\n0.479764 0.260263 0.696559 O\n0.510263 0.229763 0.196559 O\n0.756031 0.991234 0.260091 O\n0.241234 0.506028 0.760089 O\n0.270237 0.989737 0.803443 O\n0.010699 0.744270 0.246824 O\n0.261923 0.481335 0.272787 O\n0.508766 0.743970 0.739912 O\n0.018665 0.238077 0.727214 O\n0.993972 0.258766 0.239913 O\n0.239736 0.020235 0.303442 O\n0.994271 0.760698 0.746826 O\n0.755730 0.489301 0.753177 O\n",
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{
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"created_at": "2022-09-04T14:37:33.588043Z",
"updated_at": "2022-09-04T14:37:33.588059Z",
"structure_string": "Li2 Al2 Si4 O12\n1.0\n5.086563 0.016106 1.369840\n1.507454 6.155196 0.793730\n0.020708 0.017262 6.386559\nLi Al Si O\n2 2 4 12\ndirect\n0.750000 0.271476 0.728524 Li\n0.249999 0.728525 0.271476 Li\n0.250000 0.092405 0.907595 Al\n0.749999 0.907596 0.092405 Al\n0.260054 0.612237 0.800306 Si\n0.239946 0.199695 0.387763 Si\n0.739945 0.387764 0.199694 Si\n0.760053 0.800306 0.612237 Si\n0.857428 0.192607 0.025481 O\n0.142571 0.807394 0.974519 O\n0.357429 0.025481 0.192607 O\n0.798990 0.903088 0.366707 O\n0.701008 0.633294 0.096913 O\n0.298991 0.366707 0.903087 O\n0.567953 0.625552 0.662939 O\n0.067953 0.662939 0.625552 O\n0.432046 0.374449 0.337062 O\n0.932046 0.337062 0.374449 O\n0.201009 0.096913 0.633293 O\n0.642570 0.974520 0.807394 O\n",
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{
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"created_at": "2022-09-04T14:37:33.725948Z",
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"structure_string": "K8 Al8 Te16\n1.0\n8.330300 0.001469 -1.062327\n-0.137205 8.329170 -1.062327\n-0.009001 -0.009152 16.467457\nK Al Te\n8 8 16\ndirect\n0.780417 0.654858 0.118380 K\n0.220243 0.847785 0.888269 K\n0.345142 0.219583 0.381619 K\n0.219583 0.345143 0.881620 K\n0.654857 0.780417 0.618380 K\n0.847785 0.220244 0.388269 K\n0.779756 0.152215 0.111730 K\n0.152215 0.779757 0.611731 K\n0.710293 0.088095 0.840951 Al\n0.289900 0.417361 0.159885 Al\n0.582639 0.710100 0.340115 Al\n0.710099 0.582640 0.840115 Al\n0.417361 0.289901 0.659885 Al\n0.088094 0.710293 0.340951 Al\n0.289707 0.911905 0.159049 Al\n0.911905 0.289707 0.659049 Al\n0.947230 0.052770 0.750000 Te\n0.052769 0.947231 0.250000 Te\n0.735862 0.859000 0.938628 Te\n0.141000 0.264138 0.561372 Te\n0.264138 0.141000 0.061372 Te\n0.858999 0.735862 0.438628 Te\n0.427460 0.052588 0.750572 Te\n0.052588 0.427460 0.250571 Te\n0.572540 0.947412 0.249428 Te\n0.638767 0.264169 0.558997 Te\n0.735831 0.361233 0.941003 Te\n0.361232 0.735831 0.441003 Te\n0.264169 0.638767 0.058997 Te\n0.572977 0.427023 0.250000 Te\n0.947412 0.572541 0.749428 Te\n0.427023 0.572977 0.750000 Te\n",
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],
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{
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"created_at": "2022-09-04T14:37:33.804864Z",
"updated_at": "2022-09-04T14:37:33.804884Z",
"structure_string": "Li4 V4 S10\n1.0\n4.947913 3.100704 -0.425542\n-4.947913 3.100704 0.425542\n-3.898726 0.000000 10.904935\nLi V S\n4 4 10\ndirect\n0.185675 0.565580 0.680848 Li\n0.434418 0.814324 0.180848 Li\n0.565580 0.185675 0.819153 Li\n0.814324 0.434418 0.319152 Li\n0.759476 0.940448 0.552864 V\n0.940447 0.759476 0.947136 V\n0.059551 0.240523 0.052864 V\n0.240523 0.059551 0.447136 V\n0.975273 0.806012 0.142611 S\n0.339200 0.339200 0.250000 S\n0.806012 0.975273 0.357389 S\n0.193987 0.024726 0.642611 S\n0.297471 0.703971 0.966285 S\n0.024726 0.193987 0.857390 S\n0.296028 0.702527 0.466285 S\n0.703971 0.297471 0.533716 S\n0.660798 0.660799 0.750000 S\n0.702527 0.296028 0.033715 S\n",
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"volume": 324.3187425631821,
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"formula_full": "Li4 V4 S10",
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{
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"created_at": "2022-09-04T14:37:33.813051Z",
"updated_at": "2022-09-04T14:37:33.813082Z",
"structure_string": "Li10 Ti2 As6\n1.0\n6.036383 -0.000612 0.000994\n-3.017405 6.705343 -0.007972\n-0.001605 -2.662931 8.039216\nLi Ti As\n10 2 6\ndirect\n0.069636 0.656664 0.423976 Li\n0.930592 0.342559 0.575578 Li\n0.912148 0.341237 0.095679 Li\n0.570551 0.658006 0.403890 Li\n0.730578 0.999618 0.249765 Li\n0.269669 0.999608 0.749782 Li\n0.587676 0.656647 0.923964 Li\n0.088100 0.657964 0.903882 Li\n0.412570 0.342576 0.075595 Li\n0.429682 0.341223 0.595672 Li\n0.764628 0.999615 0.749784 Ti\n0.235617 0.999609 0.249777 Ti\n0.314513 0.687658 0.172329 As\n0.000126 0.999607 0.999778 As\n0.373786 0.687657 0.672326 As\n0.000121 0.999613 0.499776 As\n0.626452 0.311567 0.327236 As\n0.685730 0.311567 0.827235 As\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Li",
"Ti",
"As"
],
"chemical_system": "As-Li-Ti",
"density": 3.1380682434269294,
"density_atomic": 0.05534026453922946,
"volume": 325.26046179703764,
"volume_molar": 10.882023803357573,
"formula_full": "Li10 Ti2 As6",
"formula_reduced": "Li5TiAs3",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.7862270648148146,
"spacegroup": 15
}
]
}