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{
"id": "jvasp-47572",
"created_at": "2022-09-04T14:37:00.549450Z",
"updated_at": "2022-09-04T14:37:00.549477Z",
"structure_string": "Li4 Co1 P2 O8\n1.0\n4.868176 0.040705 0.000433\n-0.811949 5.067494 0.117594\n-0.432864 -0.729078 6.110313\nLi Co P O\n4 1 2 8\ndirect\n0.155779 0.293845 0.517079 Li\n0.335084 0.612145 0.204750 Li\n0.664917 0.387855 0.795248 Li\n0.844222 0.706154 0.482920 Li\n0.000000 0.000000 0.000000 Co\n0.368255 0.827579 0.732706 P\n0.631747 0.172421 0.267293 P\n0.219549 0.698389 0.922436 O\n0.243162 0.678142 0.512058 O\n0.314359 0.191523 0.241387 O\n0.304525 0.116702 0.748530 O\n0.695477 0.883297 0.251469 O\n0.685643 0.808476 0.758611 O\n0.756840 0.321858 0.487940 O\n0.780452 0.301611 0.077563 O\n",
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{
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"updated_at": "2022-09-04T14:37:04.665143Z",
"structure_string": "K2 Bi1 Au1 Cl6\n1.0\n6.562361 0.000000 3.788781\n2.187453 6.187053 3.788781\n-0.000000 -0.000000 7.577561\nK Bi Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Bi\n0.500000 0.500000 0.500000 Au\n0.747157 0.252843 0.252843 Cl\n0.252843 0.252843 0.747157 Cl\n0.252843 0.747157 0.747157 Cl\n0.252843 0.747157 0.252843 Cl\n0.747157 0.252843 0.747157 Cl\n0.747157 0.747157 0.252843 Cl\n",
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"formula_full": "K2 Bi1 Au1 Cl6",
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{
"id": "jvasp-103897",
"created_at": "2022-09-04T14:37:00.387377Z",
"updated_at": "2022-09-04T14:37:00.387395Z",
"structure_string": "Ca2 H8 C8 O8\n1.0\n4.206046 -0.031450 -0.394669\n-1.008266 7.319048 -0.768481\n-0.131326 0.100467 7.844534\nCa H C O\n2 8 8 8\ndirect\n0.685931 0.283297 0.503141 Ca\n0.685932 0.283297 0.003141 Ca\n0.471038 0.683435 0.213173 H\n0.471037 0.683435 0.713173 H\n0.436435 0.796510 0.415060 H\n0.436435 0.796510 0.915060 H\n0.900803 0.883183 0.293129 H\n0.900801 0.883183 0.793129 H\n0.935371 0.770094 0.091241 H\n0.935371 0.770094 0.591241 H\n0.076218 0.843298 0.708952 C\n0.076218 0.843298 0.208953 C\n0.295603 0.723308 0.797343 C\n0.295603 0.723309 0.297343 C\n0.244669 0.022469 0.163916 C\n0.127169 0.544128 0.842367 C\n0.127170 0.544128 0.342367 C\n0.244669 0.022469 0.663916 C\n0.265073 0.463766 0.460148 O\n0.849613 0.475004 0.263497 O\n0.849615 0.475005 0.763497 O\n0.522221 0.091591 0.242787 O\n0.522221 0.091591 0.742788 O\n0.106790 0.102825 0.046124 O\n0.106788 0.102825 0.546123 O\n0.265072 0.463767 0.960146 O\n",
"nsites": 26,
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"volume": 241.22155863594844,
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"formula_full": "Ca2 H8 C8 O8",
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{
"id": "jvasp-102626",
"created_at": "2022-09-04T14:36:54.521044Z",
"updated_at": "2022-09-04T14:36:54.521074Z",
"structure_string": "Er2 Fe4 Si2 C2\n1.0\n5.527967 0.000420 0.000000\n-4.288465 3.488192 0.000000\n-0.000000 -0.000000 6.700038\nEr Fe Si C\n2 4 2 2\ndirect\n0.549910 0.450089 0.250000 Er\n0.450089 0.549910 0.750000 Er\n0.834852 0.165149 0.061611 Fe\n0.165148 0.834851 0.938389 Fe\n0.165148 0.834851 0.561611 Fe\n0.834852 0.165149 0.438389 Fe\n0.269989 0.730010 0.250000 Si\n0.730011 0.269989 0.750000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 10,
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"elements": [
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"density": 8.200638240851031,
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"volume": 129.20628932809282,
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{
"id": "jvasp-104782",
"created_at": "2022-09-04T14:36:46.889815Z",
"updated_at": "2022-09-04T14:36:46.889839Z",
"structure_string": "Li1 V2 Cr1 O6\n1.0\n4.336510 0.042505 2.322196\n-1.602882 4.047981 -2.290140\n-0.073425 0.006540 5.346489\nLi V Cr O\n1 2 1 6\ndirect\n0.711242 0.288859 0.866341 Li\n-0.002266 0.002215 0.006621 V\n0.502265 0.497675 0.493005 V\n0.194724 0.805301 0.415782 Cr\n0.268680 0.088446 0.207413 O\n0.911556 0.387701 0.207407 O\n0.612295 0.731285 0.207344 O\n0.390079 0.219642 0.699234 O\n0.130262 0.609933 0.699256 O\n0.780358 0.869736 0.699197 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Cr-Li-O-V",
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"density_atomic": 0.10531295451152273,
"volume": 94.95507980365187,
"volume_molar": 5.718328564546247,
"formula_full": "Li1 V2 Cr1 O6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 146
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{
"id": "jvasp-105552",
"created_at": "2022-09-04T14:37:00.367480Z",
"updated_at": "2022-09-04T14:37:00.367503Z",
"structure_string": "Ba2 Ce1 Zr1 O6\n1.0\n4.332871 0.000000 0.000000\n0.000000 4.332871 0.000000\n-0.000000 -0.000000 8.746732\nBa Ce Zr O\n2 1 1 6\ndirect\n0.500000 0.500000 0.262008 Ba\n0.500000 0.500000 0.737992 Ba\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.262881 O\n0.000000 0.000000 0.737119 O\n-0.000000 0.500000 -0.000000 O\n-0.000000 0.500000 0.500000 O\n0.500000 0.000000 -0.000000 O\n0.500000 0.000000 0.500000 O\n",
"nsites": 10,
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],
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"density": 6.08753294574546,
"density_atomic": 0.0608979483611126,
"volume": 164.2091444641453,
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"formula_full": "Ba2 Ce1 Zr1 O6",
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"spacegroup": 123
},
{
"id": "jvasp-105089",
"created_at": "2022-09-04T14:36:54.562446Z",
"updated_at": "2022-09-04T14:36:54.562474Z",
"structure_string": "Ba2 Cu1 S2 Cl2\n1.0\n4.643403 0.038970 -7.086702\n-0.381116 4.627900 -7.086702\n-0.035591 -0.038970 8.472383\nBa Cu S Cl\n2 1 2 2\ndirect\n0.354755 0.354756 -0.000000 Ba\n0.645244 0.645245 -0.000000 Ba\n0.000000 0.000000 0.000000 Cu\n0.157407 0.157407 -0.000000 S\n0.842592 0.842593 -0.000001 S\n0.500000 -0.000000 0.500000 Cl\n-0.000000 0.500000 0.500000 Cl\n",
"nsites": 7,
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"elements": [
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],
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"density": 4.374318390168128,
"density_atomic": 0.0389656170676508,
"volume": 179.64555746279686,
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"formula_full": "Ba2 Cu1 S2 Cl2",
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},
{
"id": "jvasp-52907",
"created_at": "2022-09-04T14:36:54.565408Z",
"updated_at": "2022-09-04T14:36:54.565429Z",
"structure_string": "Mg2 H12 N4 Cl4\n1.0\n-4.060868 4.048053 3.746728\n4.060868 -4.048053 3.746728\n4.060868 4.048053 -3.746728\nMg H N Cl\n2 12 4 4\ndirect\n0.750000 0.745123 0.995122 Mg\n0.250000 0.254878 0.004878 Mg\n0.670116 0.437927 0.390543 H\n0.952617 0.562074 0.232189 H\n0.170117 0.779573 0.232190 H\n0.329884 0.562074 0.609457 H\n0.047383 0.437927 0.767811 H\n0.452617 0.220428 0.390543 H\n0.547383 0.779573 0.609457 H\n0.073243 0.847118 0.420360 H\n0.573242 0.152883 0.226124 H\n0.926757 0.152883 0.579640 H\n0.426758 0.847118 0.773875 H\n0.829883 0.220428 0.767810 H\n0.483880 0.734005 0.717884 N\n0.983880 0.265997 0.749875 N\n0.516119 0.265997 0.282116 N\n0.016120 0.734005 0.250125 N\n0.991615 0.207698 0.216082 Cl\n0.491615 0.275533 0.783917 Cl\n0.508385 0.724467 0.216083 Cl\n0.008385 0.792302 0.783917 Cl\n",
"nsites": 22,
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],
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{
"id": "jvasp-28844",
"created_at": "2022-09-04T14:37:05.999295Z",
"updated_at": "2022-09-04T14:37:05.999333Z",
"structure_string": "Mo2 W2 Se6 S2\n1.0\n3.290967 0.000005 -0.000013\n-1.645479 2.850052 0.000269\n-0.000148 0.003287 35.212271\nMo W Se S\n2 2 6 2\ndirect\n0.333321 0.666641 0.094282 Mo\n0.666686 0.333371 0.282055 Mo\n0.333316 0.666631 0.470941 W\n0.666677 0.333359 0.655642 W\n0.333214 0.666428 0.329902 Se\n0.666667 0.333347 0.046490 Se\n0.666636 0.333278 0.422766 Se\n0.666631 0.333251 0.142165 Se\n0.666666 0.333324 0.519113 Se\n0.333480 0.666959 0.234159 Se\n0.333321 0.666635 0.699419 S\n0.333380 0.666764 0.611813 S\n",
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{
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"structure_string": "Nd6 Si2 Ag2 Se14\n1.0\n5.359646 -9.283179 -0.000000\n5.359646 9.283179 0.000000\n0.000000 0.000000 6.052541\nNd Si Ag Se\n6 2 2 14\ndirect\n0.230746 0.873159 0.533255 Nd\n0.873159 0.642414 0.033255 Nd\n0.357587 0.230746 0.033255 Nd\n0.642414 0.769255 0.533255 Nd\n0.126842 0.357587 0.533255 Nd\n0.769255 0.126842 0.033255 Nd\n0.666667 0.333333 0.621241 Si\n0.333333 0.666667 0.121241 Si\n0.000000 0.000000 0.492464 Ag\n0.000000 0.000000 0.992464 Ag\n0.824649 0.096173 0.517940 Se\n0.728476 0.824649 0.017940 Se\n0.333333 0.666667 0.746179 Se\n0.666667 0.333333 0.246179 Se\n0.106974 0.584987 0.272391 Se\n0.521988 0.106974 0.772391 Se\n0.584987 0.478013 0.772391 Se\n0.271524 0.175352 0.517940 Se\n0.478013 0.893027 0.272391 Se\n0.893027 0.415014 0.772391 Se\n0.903828 0.728477 0.517940 Se\n0.415014 0.521988 0.272391 Se\n0.175352 0.903828 0.017940 Se\n0.096172 0.271524 0.017940 Se\n",
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"formula_full": "Nd6 Si2 Ag2 Se14",
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{
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"created_at": "2022-09-04T14:36:46.569617Z",
"updated_at": "2022-09-04T14:36:46.569638Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n4.977475 -0.013432 -0.015946\n0.042676 5.279867 0.011648\n0.028592 0.044279 6.350767\nLi Co Si O\n3 2 2 8\ndirect\n0.497515 0.174208 0.996133 Li\n0.996569 0.823863 0.499610 Li\n0.001835 0.340355 0.246060 Li\n0.990733 0.828436 0.982866 Co\n0.499762 0.167394 0.497545 Co\n0.991175 0.324590 0.747268 Si\n0.495367 0.678052 0.245695 Si\n0.104904 0.182515 0.965900 O\n0.664939 0.279295 0.744657 O\n0.067841 0.625570 0.748365 O\n0.111002 0.190122 0.529507 O\n0.605298 0.828244 0.454181 O\n0.598644 0.378152 0.254007 O\n0.161429 0.686662 0.237484 O\n0.614922 0.826442 0.037871 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.212108389707184,
"density_atomic": 0.08987192477855993,
"volume": 166.90418099934183,
"volume_molar": 6.700803142737026,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
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"spacegroup": 1
},
{
"id": "jvasp-107609",
"created_at": "2022-09-04T14:36:59.046074Z",
"updated_at": "2022-09-04T14:36:59.046094Z",
"structure_string": "K2 Ag1 Bi1 Cl6\n1.0\n6.549403 -0.000000 3.781300\n2.183134 6.174837 3.781300\n-0.000000 -0.000000 7.562600\nK Ag Bi Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.499999 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Bi\n0.747585 0.252415 0.252415 Cl\n0.252415 0.252415 0.747585 Cl\n0.252414 0.747586 0.747585 Cl\n0.252414 0.747586 0.252415 Cl\n0.747585 0.252415 0.747585 Cl\n0.747584 0.747586 0.252415 Cl\n",
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"formula_full": "K2 Ag1 Bi1 Cl6",
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}
]
}