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{
"id": "jvasp-108712",
"created_at": "2022-09-04T14:38:28.380921Z",
"updated_at": "2022-09-04T14:38:28.380949Z",
"structure_string": "Sr2 Sc1 Bi1 O6\n1.0\n5.092049 -0.000000 2.939896\n1.697350 4.800830 2.939896\n-0.000000 -0.000000 5.879791\nSr Sc Bi O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750001 Sr\n0.500000 0.500000 0.500001 Sc\n0.000000 0.000000 0.000000 Bi\n0.748042 0.251958 0.251959 O\n0.251958 0.748042 0.748042 O\n0.251958 0.748042 0.251959 O\n0.748042 0.251958 0.748042 O\n0.251958 0.251958 0.748042 O\n0.748042 0.748042 0.251959 O\n",
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{
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"structure_string": "Li4 Mn1 Fe3 O8\n1.0\n5.031890 0.112825 0.016736\n-0.072343 5.508445 -0.007747\n0.000452 -0.037596 6.371487\nLi Mn Fe O\n4 1 3 8\ndirect\n0.990986 0.916315 0.377128 Li\n0.500199 0.578690 0.875236 Li\n0.993454 0.421162 0.124101 Li\n0.499121 0.086023 0.623537 Li\n0.497449 0.083619 0.126778 Mn\n-0.000286 0.916674 0.875551 Fe\n0.498538 0.582776 0.370957 Fe\n0.998937 0.416818 0.625628 Fe\n0.372470 0.927768 0.892557 O\n0.391232 0.911833 0.354523 O\n0.887067 0.586547 0.872855 O\n0.881751 0.579629 0.380365 O\n0.377737 0.424162 0.619830 O\n0.392954 0.401621 0.133404 O\n0.887133 0.087533 0.630504 O\n0.857660 0.078827 0.117051 O\n",
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{
"id": "jvasp-43019",
"created_at": "2022-09-04T14:38:09.416707Z",
"updated_at": "2022-09-04T14:38:09.416735Z",
"structure_string": "Ti2 Ni2 P4 O16\n1.0\n0.000000 4.808219 0.020906\n5.792454 0.000000 0.000000\n0.000000 -0.163441 -9.841939\nTi Ni P O\n2 2 4 16\ndirect\n0.546924 0.250000 0.229064 Ti\n0.453076 0.749999 0.770936 Ti\n0.055342 0.749999 0.272761 Ni\n0.944658 0.250000 0.727239 Ni\n0.583717 0.749999 0.094030 P\n0.126530 0.250000 0.411497 P\n0.873470 0.749999 0.588502 P\n0.416283 0.250000 0.905970 P\n0.269137 0.039543 0.831886 O\n0.269137 0.460457 0.831886 O\n0.723266 0.546385 0.665420 O\n0.723266 0.953614 0.665420 O\n0.184985 0.749999 0.628045 O\n0.172899 0.250000 0.562275 O\n0.827101 0.749999 0.437725 O\n0.730863 0.539542 0.168113 O\n0.276734 0.453614 0.334580 O\n0.276734 0.046385 0.334580 O\n0.727883 0.250000 0.892881 O\n0.730863 0.960457 0.168113 O\n0.272118 0.749999 0.107118 O\n0.342178 0.250000 0.058352 O\n0.815015 0.250000 0.371955 O\n0.657823 0.749999 0.941648 O\n",
"nsites": 24,
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],
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"density_atomic": 0.08756188417818445,
"volume": 274.0918634318226,
"volume_molar": 6.877582428154719,
"formula_full": "Ti2 Ni2 P4 O16",
"formula_reduced": "TiNi(PO4)2",
"formula_anonymous": "ABC2D8",
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"spacegroup": 11
},
{
"id": "jvasp-46191",
"created_at": "2022-09-04T14:38:04.729615Z",
"updated_at": "2022-09-04T14:38:04.729640Z",
"structure_string": "Li4 Fe2 B2 O8\n1.0\n3.469542 3.634607 -0.038444\n-3.469542 3.634607 0.038444\n-0.067435 0.000000 6.068910\nLi Fe B O\n4 2 2 8\ndirect\n0.323305 0.676696 0.716291 Li\n0.176545 0.176545 0.500000 Li\n0.823456 0.823455 0.500000 Li\n0.676696 0.323305 0.283709 Li\n0.195232 0.195232 -0.000000 Fe\n0.804769 0.804769 0.000000 Fe\n0.318141 0.681859 0.256486 B\n0.681860 0.318141 0.743514 B\n0.199108 0.800893 0.029713 O\n0.198697 0.801304 0.437681 O\n0.614977 0.717231 0.245950 O\n0.282770 0.385024 0.245950 O\n0.385025 0.282769 0.754050 O\n0.717232 0.614976 0.754050 O\n0.801305 0.198696 0.562319 O\n0.800894 0.199107 0.970287 O\n",
"nsites": 16,
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"density_atomic": 0.10454497329567376,
"volume": 153.04418276284648,
"volume_molar": 5.76033506935642,
"formula_full": "Li4 Fe2 B2 O8",
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{
"id": "jvasp-108098",
"created_at": "2022-09-04T14:38:28.371789Z",
"updated_at": "2022-09-04T14:38:28.371812Z",
"structure_string": "Na2 Ti1 Te1 O6\n1.0\n4.718505 -0.028905 3.782235\n1.798903 4.362233 3.782235\n-0.043474 -0.028905 6.047124\nNa Ti Te O\n2 1 1 6\ndirect\n0.857933 0.857929 0.857932 Na\n0.137999 0.137999 0.137999 Na\n0.655172 0.655169 0.655171 Ti\n0.341849 0.341847 0.341848 Te\n0.685465 0.063701 0.466232 O\n0.466232 0.685462 0.063703 O\n0.063703 0.466230 0.685463 O\n0.308155 0.945516 0.537983 O\n0.537984 0.308153 0.945518 O\n0.945519 0.537980 0.308155 O\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.07947551004894178,
"volume": 125.82492385191242,
"volume_molar": 7.577354025524979,
"formula_full": "Na2 Ti1 Te1 O6",
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"spacegroup": 146
},
{
"id": "jvasp-108849",
"created_at": "2022-09-04T14:38:09.486316Z",
"updated_at": "2022-09-04T14:38:09.486329Z",
"structure_string": "K2 Tl1 Hg1 Br6\n1.0\n6.932639 -0.000000 4.002561\n2.310880 6.536154 4.002561\n-0.000000 -0.000000 8.005122\nK Tl Hg Br\n2 1 1 6\ndirect\n0.750000 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Hg\n0.746317 0.253683 0.253683 Br\n0.253683 0.253683 0.746317 Br\n0.253683 0.746316 0.746317 Br\n0.253683 0.746316 0.253683 Br\n0.746317 0.253683 0.746317 Br\n0.746317 0.746316 0.253683 Br\n",
"nsites": 10,
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"elements": [
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"Br"
],
"chemical_system": "Br-Hg-K-Tl",
"density": 4.406597517641176,
"density_atomic": 0.027568375961111342,
"volume": 362.73446118502795,
"volume_molar": 21.844379837589948,
"formula_full": "K2 Tl1 Hg1 Br6",
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"spacegroup": 225
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{
"id": "jvasp-29619",
"created_at": "2022-09-04T14:38:09.518071Z",
"updated_at": "2022-09-04T14:38:09.518084Z",
"structure_string": "In2 Sb4 Se8 Br2\n1.0\n4.003904 0.000116 0.693532\n1.270325 9.586660 4.571958\n0.021968 -0.007854 11.776928\nIn Sb Se Br\n2 4 8 2\ndirect\n0.662410 0.112242 0.562822 In\n0.337588 0.887759 0.437178 In\n0.703568 0.687822 0.904968 Sb\n0.296430 0.312179 0.095033 Sb\n0.048608 0.678109 0.224713 Sb\n0.951390 0.321891 0.775287 Sb\n0.098067 0.828200 0.975622 Se\n0.678854 0.499200 0.143107 Se\n0.321144 0.500800 0.856893 Se\n0.462816 0.860676 0.213702 Se\n0.213792 0.916199 0.656193 Se\n0.537182 0.139325 0.786298 Se\n0.786206 0.083802 0.343807 Se\n0.901931 0.171801 0.024378 Se\n0.102159 0.327373 0.468194 Br\n0.897839 0.672628 0.531806 Br\n",
"nsites": 16,
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"elements": [
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],
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"formula_full": "In2 Sb4 Se8 Br2",
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"spacegroup": 12
},
{
"id": "jvasp-111964",
"created_at": "2022-09-04T14:38:28.352306Z",
"updated_at": "2022-09-04T14:38:28.352331Z",
"structure_string": "Li3 V3 C6 O18\n1.0\n7.982813 0.046029 0.020881\n4.061968 6.872251 0.020881\n0.009157 0.005260 5.231600\nLi V C O\n3 3 6 18\ndirect\n0.665507 0.001102 0.499837 Li\n-0.001101 0.334493 0.500163 Li\n0.332189 0.667811 0.500000 Li\n0.326384 0.006939 0.000013 V\n0.993061 0.673616 -0.000013 V\n0.659707 0.340293 -0.000000 V\n0.334507 0.333093 0.760362 C\n0.333554 0.332175 0.239583 C\n0.000218 0.998838 0.239613 C\n0.666907 0.665493 0.239638 C\n0.667825 0.666446 0.760417 C\n0.001162 0.999782 0.760387 C\n0.231507 0.520716 0.233269 O\n0.522152 0.242269 0.240322 O\n0.247096 0.231174 0.240549 O\n0.435508 0.419555 0.759406 O\n0.102172 0.086237 0.759442 O\n0.898165 0.187375 0.233311 O\n0.145964 0.435158 0.766641 O\n0.855502 0.575590 0.240345 O\n0.564843 0.854036 0.233358 O\n0.757731 0.477849 0.759678 O\n0.768827 0.752904 0.759450 O\n0.580445 0.564492 0.240593 O\n0.913764 0.897828 0.240557 O\n0.424410 0.144498 0.759655 O\n0.479284 0.768493 0.766730 O\n0.188818 0.908928 0.240356 O\n0.091072 0.811183 0.759643 O\n0.812625 0.101835 0.766689 O\n",
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],
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"density_atomic": 0.10488588324411427,
"volume": 286.02514534941923,
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"formula_full": "Li3 V3 C6 O18",
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"spacegroup": 149
},
{
"id": "jvasp-46244",
"created_at": "2022-09-04T14:38:08.513013Z",
"updated_at": "2022-09-04T14:38:08.513039Z",
"structure_string": "Li4 Al2 Co2 O8\n1.0\n4.963746 0.000000 0.000000\n0.000000 5.454581 0.000000\n0.000000 0.000000 6.210726\nLi Al Co O\n4 2 2 8\ndirect\n0.006833 0.664672 0.249860 Li\n0.506833 0.335328 0.250140 Li\n0.006833 0.664672 0.750141 Li\n0.506833 0.335328 0.749860 Li\n0.501594 0.837349 0.000000 Al\n0.001593 0.162651 0.500000 Al\n0.004639 0.171815 0.000000 Co\n0.504640 0.828185 0.500000 Co\n0.141147 0.847760 0.000000 O\n0.624722 0.145170 0.000000 O\n0.107117 0.318908 0.261266 O\n0.607117 0.681092 0.238735 O\n0.124721 0.854830 0.500000 O\n0.641148 0.152239 0.500000 O\n0.607117 0.681092 0.761266 O\n0.107117 0.318908 0.738735 O\n",
"nsites": 16,
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],
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"volume": 168.1563667550999,
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"formula_full": "Li4 Al2 Co2 O8",
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"spacegroup": 31
},
{
"id": "jvasp-55701",
"created_at": "2022-09-04T14:38:09.547990Z",
"updated_at": "2022-09-04T14:38:09.548014Z",
"structure_string": "Ca1 H12 Cl2 O6\n1.0\n3.921329 -6.791942 -0.000000\n3.921329 6.791942 0.000000\n-0.000000 -0.000000 3.877679\nCa H Cl O\n1 12 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.439168 0.338508 0.104815 H\n0.661492 0.100660 0.104815 H\n0.100660 0.661492 0.895185 H\n0.338508 0.439168 0.895185 H\n0.560832 0.899341 0.895185 H\n0.899341 0.560832 0.104815 H\n0.348427 0.115087 0.527103 H\n0.766661 0.651574 0.527103 H\n0.115087 0.348427 0.472897 H\n0.651574 0.766661 0.472897 H\n0.233339 0.884913 0.472897 H\n0.884913 0.233339 0.527103 H\n0.666667 0.333333 0.427783 Cl\n0.333333 0.666667 0.572217 Cl\n0.685842 0.000000 0.000000 O\n0.785366 0.785366 0.500000 O\n0.214634 0.000000 0.500000 O\n0.000000 0.214634 0.500000 O\n0.314158 0.314158 0.000000 O\n0.000000 0.685842 0.000000 O\n",
"nsites": 21,
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"elements": [
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],
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"density": 1.7612222595351472,
"density_atomic": 0.10166938455462324,
"volume": 206.55185523147796,
"volume_molar": 5.9232587925862035,
"formula_full": "Ca1 H12 Cl2 O6",
"formula_reduced": "CaH12(ClO3)2",
"formula_anonymous": "AB2C6D12",
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"spacegroup": 150
},
{
"id": "jvasp-29488",
"created_at": "2022-09-04T14:38:17.094320Z",
"updated_at": "2022-09-04T14:38:17.094331Z",
"structure_string": "Au4 Se4 Cl4 O12\n1.0\n4.189923 0.005270 0.117821\n0.390869 9.677312 1.665637\n0.092445 0.058945 10.675036\nAu Se Cl O\n4 4 4 12\ndirect\n0.006982 0.577249 0.189501 Au\n0.000000 0.000000 0.000000 Au\n0.993016 0.422751 0.810500 Au\n-0.000001 -0.000000 0.500000 Au\n0.694518 0.862237 0.275483 Se\n0.226910 0.714395 0.898792 Se\n0.773089 0.285604 0.101209 Se\n0.305481 0.137763 0.724518 Se\n0.276940 0.199312 0.433340 Cl\n0.723058 0.800687 0.566660 Cl\n0.346564 0.501422 0.649125 Cl\n0.653434 0.498577 0.350876 Cl\n0.374591 0.049679 0.878243 O\n0.625408 0.950321 0.121758 O\n0.653482 0.354610 0.948122 O\n0.035898 0.759349 0.249019 O\n0.087336 0.169872 0.070798 O\n0.070079 0.395848 0.129301 O\n0.912662 0.830127 0.929203 O\n0.346516 0.645389 0.051879 O\n0.964101 0.240650 0.750982 O\n0.918522 0.993740 0.317242 O\n0.929919 0.604152 0.870700 O\n0.081477 0.006259 0.682759 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.05551603934499917,
"volume": 432.3074967732167,
"volume_molar": 10.847569154881489,
"formula_full": "Au4 Se4 Cl4 O12",
"formula_reduced": "AuSeClO3",
"formula_anonymous": "ABCD3",
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"spacegroup": 2
},
{
"id": "jvasp-45308",
"created_at": "2022-09-04T14:38:28.962715Z",
"updated_at": "2022-09-04T14:38:28.962744Z",
"structure_string": "Ag2 Hg6 Sb2 O12\n1.0\n7.035411 -0.014655 0.303364\n0.289933 7.029450 0.303364\n-0.015303 -0.014655 7.041931\nAg Hg Sb O\n2 6 2 12\ndirect\n0.750000 0.749999 0.749999 Ag\n0.250000 0.250000 0.250000 Ag\n0.908864 0.249999 0.591135 Hg\n0.591136 0.908863 0.249999 Hg\n0.250000 0.591135 0.908863 Hg\n0.408864 0.091135 0.750000 Hg\n0.750000 0.408863 0.091136 Hg\n0.091136 0.750000 0.408863 Hg\n0.500000 0.499999 0.499999 Sb\n0.000000 0.000000 0.000000 Sb\n0.004745 0.288255 0.991581 O\n0.788255 0.504744 0.491580 O\n0.508419 0.211744 0.495254 O\n0.495255 0.508418 0.211744 O\n0.211745 0.495254 0.508418 O\n0.711745 0.008418 0.995254 O\n0.995254 0.711744 0.008418 O\n0.008419 0.995254 0.711744 O\n0.491581 0.788255 0.504744 O\n0.504745 0.491580 0.788255 O\n0.991581 0.004744 0.288255 O\n0.288255 0.991581 0.004744 O\n",
"nsites": 22,
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"elements": [
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],
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"density": 8.841492763747794,
"density_atomic": 0.06315454647593588,
"volume": 348.3518009013457,
"volume_molar": 9.535561722851812,
"formula_full": "Ag2 Hg6 Sb2 O12",
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"formula_anonymous": "ABC3D6",
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}
]
}