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{
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{
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{
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"updated_at": "2022-09-04T14:38:05.889515Z",
"structure_string": "K12 Bi4 O12\n1.0\n8.752954 0.000000 -3.094637\n-4.376478 7.580280 -3.094637\n0.000000 0.000000 9.283910\nK Bi O\n12 4 12\ndirect\n0.244812 0.517823 0.517823 K\n0.726989 -0.000000 0.482176 K\n0.482176 -0.000000 0.726989 K\n0.517823 0.517823 0.244812 K\n0.482176 0.726989 -0.000001 K\n0.726989 0.482177 -0.000001 K\n-0.000000 0.726989 0.482176 K\n0.755187 0.273011 0.273010 K\n0.273010 0.755187 0.273010 K\n0.273011 0.273011 0.755187 K\n-0.000000 0.482177 0.726989 K\n0.517823 0.244813 0.517823 K\n-0.000000 0.291992 -0.000000 Bi\n0.000000 0.000000 0.291992 Bi\n0.708008 0.708008 0.708007 Bi\n0.291992 -0.000000 -0.000000 Bi\n0.212540 -0.000000 0.472421 O\n0.472421 -0.000000 0.212540 O\n0.527578 0.527579 0.740120 O\n0.472421 0.212540 -0.000000 O\n0.212540 0.472421 -0.000000 O\n-0.000000 0.212540 0.472421 O\n0.259879 0.787460 0.787459 O\n0.787459 0.259880 0.787459 O\n-0.000000 0.472421 0.212540 O\n0.740120 0.527579 0.527578 O\n0.527578 0.740120 0.527578 O\n0.787459 0.787460 0.259879 O\n",
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{
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"structure_string": "Tl8 S20\n1.0\n6.595557 0.000000 0.000000\n0.000000 6.699892 0.000000\n0.000000 0.000000 16.808674\nTl S\n8 20\ndirect\n0.428846 0.201453 0.148826 Tl\n0.928846 0.298547 0.851173 Tl\n0.571154 0.701453 0.351173 Tl\n0.071154 0.798546 0.648826 Tl\n0.167610 0.599787 0.030440 Tl\n0.667611 0.900212 0.969560 Tl\n0.832390 0.099787 0.469560 Tl\n0.332390 0.400213 0.530440 Tl\n0.575564 0.428085 0.977342 S\n0.079540 0.631790 0.373337 S\n0.579540 0.868210 0.626663 S\n0.571691 0.125669 0.699468 S\n0.420460 0.368210 0.873337 S\n0.071691 0.374331 0.300531 S\n0.075564 0.071915 0.022657 S\n0.920460 0.131790 0.126663 S\n0.424437 0.928085 0.522657 S\n0.734770 0.665822 0.147858 S\n0.265230 0.165823 0.352142 S\n0.765230 0.334177 0.647858 S\n0.928310 0.874331 0.199469 S\n0.234770 0.834177 0.852142 S\n0.563964 0.240959 0.327361 S\n0.063964 0.259041 0.672639 S\n0.436036 0.740959 0.172639 S\n0.936036 0.759040 0.827361 S\n0.924437 0.571915 0.477343 S\n0.428310 0.625669 0.800531 S\n",
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{
"id": "jvasp-12821",
"created_at": "2022-09-04T14:38:30.323782Z",
"updated_at": "2022-09-04T14:38:30.323815Z",
"structure_string": "K12 B4 S12\n1.0\n6.231085 0.000000 0.000000\n0.000000 9.143032 -4.037513\n0.000000 -0.130724 12.588965\nK B S\n12 4 12\ndirect\n0.958169 0.891094 0.649758 K\n0.041830 0.108906 0.350243 K\n0.541830 0.891094 0.149757 K\n0.682254 0.220626 0.605419 K\n0.182255 0.779374 0.894582 K\n0.317745 0.779374 0.394582 K\n0.817744 0.220626 0.105419 K\n0.789677 0.541069 0.912486 K\n0.289677 0.458931 0.587515 K\n0.210323 0.458931 0.087515 K\n0.710322 0.541069 0.412485 K\n0.458169 0.108906 0.850243 K\n0.855539 0.731399 0.241756 B\n0.644459 0.731399 0.741756 B\n0.144460 0.268601 0.758245 B\n0.355540 0.268601 0.258245 B\n0.689467 0.850644 0.896314 S\n0.559540 0.215395 0.339975 S\n0.059541 0.784604 0.160026 S\n0.189467 0.149357 0.603687 S\n0.310533 0.149356 0.103686 S\n0.810532 0.850644 0.396314 S\n0.813580 0.569703 0.667533 S\n0.313580 0.430297 0.832468 S\n0.186420 0.430297 0.332468 S\n0.686419 0.569703 0.167533 S\n0.440459 0.784605 0.660026 S\n0.940459 0.215396 0.839975 S\n",
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{
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"created_at": "2022-09-04T14:38:30.354562Z",
"updated_at": "2022-09-04T14:38:30.354591Z",
"structure_string": "Rb12 Tl4 O12\n1.0\n0.000000 7.852954 -0.045493\n7.132241 0.000000 0.000000\n0.000000 -0.747258 -11.539419\nRb Tl O\n12 4 12\ndirect\n0.944034 0.871129 0.344168 Rb\n0.944034 0.628870 0.844168 Rb\n0.360750 0.187183 0.425439 Rb\n0.629598 0.295916 0.689284 Rb\n0.370401 0.795916 0.810716 Rb\n0.370401 0.704084 0.310715 Rb\n0.629598 0.204084 0.189284 Rb\n0.360750 0.312817 0.925439 Rb\n0.639249 0.812817 0.574561 Rb\n0.639249 0.687183 0.074561 Rb\n0.055965 0.371129 0.155832 Rb\n0.055965 0.128870 0.655832 Rb\n0.165605 0.903970 0.070644 Tl\n0.834394 0.096030 0.929356 Tl\n0.165605 0.596030 0.570644 Tl\n0.834394 0.403970 0.429356 Tl\n0.691235 0.930829 0.803141 O\n0.890186 0.966363 0.107051 O\n0.109814 0.466363 0.392948 O\n0.737937 0.371288 0.962146 O\n0.262062 0.871288 0.537854 O\n0.262062 0.628712 0.037854 O\n0.737937 0.128712 0.462146 O\n0.691236 0.569171 0.303141 O\n0.109813 0.033637 0.892948 O\n0.308764 0.069171 0.196859 O\n0.308763 0.430829 0.696859 O\n0.890186 0.533637 0.607051 O\n",
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{
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"structure_string": "Li4 Ti3 V3 Cr2 O16\n1.0\n5.830139 -0.000792 0.000540\n-2.914414 5.053909 0.002804\n-0.000963 -0.016588 9.521066\nLi Ti V Cr O\n4 3 3 2 16\ndirect\n0.669004 0.338023 0.893798 Li\n0.996468 0.992963 0.993911 Li\n-0.001945 -0.003875 0.498044 Li\n0.335061 0.670157 0.394016 Li\n0.340722 0.175861 0.215787 Ti\n0.835037 0.175783 0.215799 Ti\n0.166446 0.332904 0.717526 Ti\n0.650719 0.829839 0.709809 V\n0.179101 0.829837 0.709810 V\n0.830960 0.661887 0.208741 V\n0.669518 0.339053 0.487480 Cr\n0.334491 0.669004 0.984106 Cr\n0.164793 0.329619 0.100445 O\n0.163555 0.832284 0.103053 O\n0.328485 0.656985 0.596596 O\n0.479082 0.519627 0.840998 O\n0.040527 0.519630 0.841000 O\n0.835915 0.671847 0.604198 O\n0.962743 0.483419 0.340873 O\n0.521343 0.042718 0.340681 O\n0.832177 0.165901 0.601341 O\n-0.003481 -0.006938 0.809809 O\n0.001992 0.003993 0.313685 O\n0.661820 0.323647 0.099380 O\n0.482112 0.964242 0.841684 O\n0.333707 0.165900 0.601341 O\n0.520662 0.483431 0.340874 O\n0.668709 0.832264 0.103055 O\n",
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{
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"structure_string": "Tb2 Be26\n1.0\n6.243515 -0.000000 3.604695\n2.081172 5.886442 3.604695\n-0.000000 -0.000000 7.209390\nTb Be\n2 26\ndirect\n0.749999 0.750000 0.749999 Tb\n0.250000 0.250000 0.250000 Tb\n0.062899 0.289729 0.710270 Be\n0.710270 0.937100 0.062899 Be\n0.937100 0.710270 0.289729 Be\n0.210270 0.562899 0.437100 Be\n0.562899 0.437100 0.210270 Be\n0.437100 0.210270 0.562899 Be\n0.210270 0.437100 0.789729 Be\n0.210270 0.789729 0.562899 Be\n0.789729 0.437100 0.562899 Be\n0.289729 0.710270 0.062899 Be\n0.289729 0.937100 0.710270 Be\n0.937100 0.062899 0.710270 Be\n0.000000 0.000000 0.000000 Be\n0.710270 0.289729 0.937100 Be\n0.062899 0.937100 0.289729 Be\n0.937100 0.289729 0.062899 Be\n0.789729 0.562899 0.210270 Be\n0.562899 0.789729 0.437100 Be\n0.562899 0.210270 0.789729 Be\n0.437100 0.789729 0.210270 Be\n0.789729 0.210270 0.437100 Be\n0.437100 0.562899 0.789729 Be\n0.289729 0.062899 0.937100 Be\n0.500000 0.500000 0.500000 Be\n0.062899 0.710270 0.937100 Be\n0.710270 0.062899 0.289729 Be\n",
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{
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"structure_string": "Li4 Mn4 P4 O16\n1.0\n5.061046 -0.000297 0.000308\n0.000489 10.207657 0.000039\n-0.000437 -0.000021 6.808486\nLi Mn P O\n4 4 4 16\ndirect\n0.246216 0.155096 0.496202 Li\n0.746227 0.344904 0.996201 Li\n0.246234 0.655099 0.003800 Li\n0.746233 0.844903 0.503800 Li\n0.243740 0.655399 0.504052 Mn\n0.743743 0.844600 0.004053 Mn\n0.243737 0.155402 0.995949 Mn\n0.743726 0.344600 0.495949 Mn\n0.250186 0.905960 0.256824 P\n0.750184 0.594040 0.756825 P\n0.250173 0.405959 0.243176 P\n0.750178 0.094041 0.743177 P\n0.139821 0.340398 0.433383 O\n0.639831 0.159602 0.933382 O\n0.122635 0.843202 0.441063 O\n0.622634 0.656798 0.941065 O\n0.122621 0.343202 0.058938 O\n0.622623 0.156796 0.558939 O\n0.553234 0.880279 0.261836 O\n0.690016 0.445131 0.753070 O\n0.553221 0.380275 0.238164 O\n0.053224 0.119727 0.738165 O\n0.690021 0.945131 0.746931 O\n0.190018 0.554869 0.246930 O\n0.639834 0.659603 0.566617 O\n0.190020 0.054868 0.253069 O\n0.053235 0.619723 0.761836 O\n0.139837 0.840397 0.066618 O\n",
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{
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"updated_at": "2022-09-04T14:38:13.337652Z",
"structure_string": "Na12 Al4 Te12\n1.0\n7.718440 0.000000 0.000000\n0.000000 8.042461 -0.069999\n0.000000 -0.031937 14.092377\nNa Al Te\n12 4 12\ndirect\n0.479786 0.723265 0.777493 Na\n0.979786 0.776734 0.722507 Na\n0.520214 0.276734 0.222507 Na\n0.020214 0.223265 0.277493 Na\n0.499664 0.327368 0.604930 Na\n0.999664 0.172631 0.895070 Na\n0.500336 0.672632 0.395070 Na\n0.000336 0.827368 0.104930 Na\n0.501241 0.221096 0.901157 Na\n0.001241 0.278904 0.598843 Na\n0.498759 0.778904 0.098843 Na\n-0.001241 0.721096 0.401157 Na\n0.640421 0.083888 0.416884 Al\n0.140421 0.416112 0.083116 Al\n0.359579 0.916112 0.583116 Al\n0.859579 0.583887 0.916884 Al\n0.709296 0.918574 0.574270 Te\n0.209296 0.581425 0.925730 Te\n0.290704 0.081425 0.425730 Te\n0.790704 0.418574 0.074270 Te\n0.258894 0.077279 0.733830 Te\n0.758894 0.422720 0.766170 Te\n0.741106 0.922720 0.266170 Te\n0.241106 0.577279 0.233830 Te\n0.740579 0.885348 0.924788 Te\n0.240579 0.614652 0.575213 Te\n0.259421 0.114652 0.075213 Te\n0.759421 0.385348 0.424788 Te\n",
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"volume_molar": 18.814256195917523,
"formula_full": "Na12 Al4 Te12",
"formula_reduced": "Na3AlTe3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 0.2523690142857143,
"spacegroup": 14
},
{
"id": "jvasp-30721",
"created_at": "2022-09-04T14:38:14.116863Z",
"updated_at": "2022-09-04T14:38:14.116878Z",
"structure_string": "Mg4 Sn8 O16\n1.0\n6.970145 -0.000105 -0.000001\n-0.000094 6.141812 -0.000002\n0.000028 0.000029 11.169373\nMg Sn O\n4 8 16\ndirect\n0.935038 0.249996 0.749999 Mg\n0.064962 0.750002 0.249998 Mg\n0.234505 0.250007 0.249994 Mg\n0.765495 0.749991 0.749995 Mg\n0.999889 0.499999 0.000014 Sn\n0.000109 -0.000001 0.500014 Sn\n0.000109 0.500001 0.500015 Sn\n0.999890 0.000001 0.000014 Sn\n0.597980 0.249987 0.549749 Sn\n0.402022 0.750010 0.049746 Sn\n0.402212 0.750010 0.450191 Sn\n0.597788 0.249988 0.950193 Sn\n0.782041 0.495276 0.632291 O\n0.217962 0.995289 0.132290 O\n0.218126 0.504712 0.367707 O\n0.217961 0.504724 0.132290 O\n0.218127 0.995300 0.367707 O\n0.781873 0.004700 0.867708 O\n0.834863 0.249993 0.079020 O\n0.885457 0.749996 0.102477 O\n0.164886 0.750006 0.920975 O\n0.165140 0.750005 0.579018 O\n0.114375 0.250005 0.897569 O\n0.114543 0.250004 0.602476 O\n0.782040 0.004708 0.632291 O\n0.885626 0.749994 0.397571 O\n0.835113 0.249993 0.420978 O\n0.781872 0.495285 0.867709 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 4.524700690258959,
"density_atomic": 0.0585586297177953,
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"volume_molar": 10.283950954832434,
"formula_full": "Mg4 Sn8 O16",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 59
},
{
"id": "jvasp-12805",
"created_at": "2022-09-04T14:38:14.307683Z",
"updated_at": "2022-09-04T14:38:14.307721Z",
"structure_string": "Li12 B4 O12\n1.0\n3.236434 -0.005135 0.000000\n-1.592621 8.183737 0.000000\n0.000000 0.000000 9.171824\nLi B O\n12 4 12\ndirect\n0.506536 0.982890 0.768524 Li\n0.493464 0.517112 0.268525 Li\n0.493464 0.017111 0.231475 Li\n0.506536 0.482889 0.731475 Li\n0.723698 0.888174 0.523639 Li\n0.276301 0.611827 0.023639 Li\n0.276301 0.111827 0.476360 Li\n0.723698 0.388174 0.976360 Li\n0.091578 0.631987 0.572425 Li\n0.908422 0.868014 0.072425 Li\n0.908422 0.368015 0.427574 Li\n0.091578 0.131987 0.927574 Li\n0.801116 0.245101 0.686800 B\n0.198884 0.254900 0.186800 B\n0.198884 0.754900 0.313200 B\n0.801116 0.745101 0.813200 B\n0.969827 0.900776 0.862392 O\n0.030173 0.599225 0.362393 O\n0.030172 0.099225 0.137607 O\n0.969827 0.400776 0.637607 O\n0.772464 0.611062 0.905556 O\n0.227536 0.888939 0.405556 O\n0.227536 0.388939 0.094444 O\n0.772464 0.111062 0.594443 O\n0.636198 0.720606 0.672170 O\n0.363802 0.779395 0.172170 O\n0.363802 0.279395 0.327830 O\n0.636198 0.220606 0.827829 O\n",
"nsites": 28,
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"elements": [
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"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 2.1779995675437354,
"density_atomic": 0.11529700275579642,
"volume": 242.85106577579558,
"volume_molar": 5.223154649349498,
"formula_full": "Li12 B4 O12",
"formula_reduced": "Li3BO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.8977304404761908,
"spacegroup": 14
}
]
}