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{
"id": "jvasp-21130",
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"structure_string": "Na4 Cd6 Si6 O20\n1.0\n5.157379 -0.000000 0.000000\n-2.578689 8.312827 -0.566225\n0.000000 0.054606 11.066865\nNa Cd Si O\n4 6 6 20\ndirect\n0.285070 0.092202 0.467575 Na\n0.192869 0.907799 0.032426 Na\n0.714930 0.907799 0.532426 Na\n0.807131 0.092202 0.967575 Na\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.056206 0.684842 0.293804 Cd\n0.371363 0.315159 0.206196 Cd\n0.943795 0.315159 0.706197 Cd\n0.628637 0.684842 0.793804 Cd\n0.814732 0.000000 0.250000 Si\n0.459168 0.300908 0.899441 Si\n0.540833 0.699093 0.100560 Si\n0.841739 0.300908 0.399441 Si\n0.185268 0.000000 0.750000 Si\n0.158261 0.699093 0.600560 Si\n0.589834 0.294375 0.033793 O\n0.295460 0.705626 0.466207 O\n0.163413 0.312768 0.397228 O\n0.970291 0.907684 0.848778 O\n0.850646 0.687232 0.102772 O\n0.836587 0.687233 0.602772 O\n0.149355 0.312768 0.897229 O\n0.755078 0.440962 0.328831 O\n0.314117 0.559039 0.171170 O\n0.244922 0.559039 0.671170 O\n0.410166 0.705626 0.966207 O\n0.685884 0.440962 0.828831 O\n0.545839 0.875848 0.172764 O\n0.330011 0.875849 0.672764 O\n0.454161 0.124152 0.827237 O\n0.937392 0.907684 0.348778 O\n0.029709 0.092317 0.151223 O\n0.062609 0.092317 0.651223 O\n0.669990 0.124152 0.327237 O\n0.704541 0.294375 0.533794 O\n",
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{
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"structure_string": "K8 Se4 O16\n1.0\n5.964567 -0.000000 0.000000\n-0.000000 7.634883 0.000000\n0.000000 0.000000 10.422801\nK Se O\n8 4 16\ndirect\n0.750000 0.161920 0.918042 K\n0.250000 0.838079 0.081958 K\n0.750000 0.661920 0.581958 K\n0.250000 0.338079 0.418042 K\n0.750000 -0.004287 0.295349 K\n0.250000 0.004287 0.704651 K\n0.750000 0.495712 0.204651 K\n0.250000 0.504287 0.795349 K\n0.750000 0.222295 0.580375 Se\n0.750000 0.722295 0.919625 Se\n0.250000 0.277705 0.080375 Se\n0.250000 0.777705 0.419625 Se\n0.021082 0.206698 0.157418 O\n0.521082 0.793302 0.842582 O\n0.250000 0.495583 0.073308 O\n0.021082 0.706698 0.342582 O\n0.521082 0.293302 0.657418 O\n0.478918 0.206698 0.157418 O\n0.978918 0.793302 0.842582 O\n0.750000 0.311283 0.432851 O\n0.250000 0.688717 0.567149 O\n0.750000 0.811283 0.067149 O\n0.250000 0.188717 0.932851 O\n0.750000 0.004417 0.573308 O\n0.250000 0.995583 0.426692 O\n0.750000 0.504416 0.926692 O\n0.978918 0.293302 0.657418 O\n0.478918 0.706698 0.342582 O\n",
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{
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"updated_at": "2022-09-04T14:37:34.606071Z",
"structure_string": "Ag4 Hg4 S4 I4\n1.0\n7.174609 0.000000 0.000000\n0.000000 7.721004 0.000000\n0.000000 0.000000 8.570530\nAg Hg S I\n4 4 4 4\ndirect\n0.109770 0.175282 0.394067 Ag\n0.609770 0.324718 0.605933 Ag\n0.390230 0.824718 0.894067 Ag\n0.890230 0.675281 0.105933 Ag\n0.246680 0.274296 0.981947 Hg\n0.253320 0.725703 0.481947 Hg\n0.753320 0.774296 0.518053 Hg\n0.746680 0.225703 0.018053 Hg\n-0.000110 0.362172 0.154692 S\n0.500110 0.637827 0.654692 S\n0.000110 0.862172 0.345308 S\n0.499890 0.137828 0.845308 S\n-0.009474 0.881796 0.852730 I\n0.490526 0.618204 0.147270 I\n0.509474 0.118204 0.352730 I\n0.009474 0.381796 0.647270 I\n",
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{
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"updated_at": "2022-09-04T14:37:19.153512Z",
"structure_string": "Ba4 Sn4 S8\n1.0\n0.000000 6.153470 0.069692\n12.301871 0.000000 0.000000\n0.000000 -0.591641 -6.279920\nBa Sn S\n4 4 8\ndirect\n0.055632 0.878478 0.761114 Ba\n0.944369 0.378478 0.738886 Ba\n0.944369 0.121522 0.238886 Ba\n0.055631 0.621522 0.261114 Ba\n0.537717 0.869744 0.295268 Sn\n0.462283 0.130256 0.704732 Sn\n0.462283 0.369744 0.204732 Sn\n0.537717 0.630256 0.795268 Sn\n0.566169 0.839811 0.882790 S\n0.433832 0.339811 0.617210 S\n0.433831 0.160189 0.117210 S\n0.566169 0.660189 0.382790 S\n0.116565 0.623320 0.767060 S\n0.116565 0.876679 0.267060 S\n0.883435 0.376679 0.232941 S\n0.883435 0.123321 0.732941 S\n",
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{
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"created_at": "2022-09-04T14:38:41.493982Z",
"updated_at": "2022-09-04T14:38:41.494011Z",
"structure_string": "Dy6 Mn2 Al2 S14\n1.0\n9.486836 0.000000 0.000000\n-4.743418 8.215841 -0.000000\n0.000000 -0.000000 6.092760\nDy Mn Al S\n6 2 2 14\ndirect\n0.783851 0.158849 0.727048 Dy\n0.374998 0.216149 0.727048 Dy\n0.841151 0.625002 0.727048 Dy\n0.216149 0.841151 0.227048 Dy\n0.625002 0.783851 0.227048 Dy\n0.158849 0.374998 0.227048 Dy\n0.000000 0.000000 0.564891 Mn\n0.000000 0.000000 0.064891 Mn\n0.666667 0.333333 0.154229 Al\n0.333333 0.666667 0.654229 Al\n0.436320 0.522301 0.502598 S\n0.477699 0.914018 0.502598 S\n0.085982 0.563680 0.502598 S\n0.563680 0.477698 0.002598 S\n0.522302 0.085982 0.002598 S\n0.914019 0.436320 0.002598 S\n0.224974 0.126412 0.319781 S\n0.775026 0.873588 0.819781 S\n0.126412 0.901438 0.819781 S\n0.901438 0.775026 0.319781 S\n0.666667 0.333333 0.518679 S\n0.873589 0.098562 0.319781 S\n0.098562 0.224974 0.819781 S\n0.333333 0.666667 0.018679 S\n",
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{
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"created_at": "2022-09-04T14:38:07.622715Z",
"updated_at": "2022-09-04T14:38:07.622746Z",
"structure_string": "Ni6 P24\n1.0\n4.840958 0.000000 0.009935\n0.000000 14.156597 0.000000\n-1.448458 0.000000 6.926654\nNi P\n6 24\ndirect\n-0.000000 0.500000 0.500000 Ni\n0.144155 0.329725 0.878050 Ni\n0.000000 0.000000 0.000000 Ni\n0.144156 0.170275 0.378051 Ni\n0.855844 0.829726 0.621949 Ni\n0.855845 0.670275 0.121950 Ni\n0.504580 0.283613 0.452639 P\n0.640761 0.892664 0.864342 P\n0.747210 0.115424 0.791312 P\n0.495420 0.783613 0.047361 P\n0.789270 0.448643 0.746229 P\n0.640762 0.607336 0.364342 P\n0.623003 0.554585 0.927758 P\n0.747210 0.384576 0.291312 P\n0.789270 0.051357 0.246229 P\n0.623003 0.945415 0.427758 P\n0.376997 0.445415 0.072242 P\n0.252790 0.884576 0.208688 P\n0.359239 0.107336 0.135658 P\n0.925329 0.227647 0.622915 P\n0.504580 0.216387 0.952639 P\n0.376997 0.054585 0.572242 P\n0.359238 0.392664 0.635658 P\n0.210730 0.551357 0.253771 P\n0.252790 0.615425 0.708688 P\n0.210730 0.948643 0.753771 P\n0.074671 0.772353 0.377085 P\n0.074671 0.727647 0.877085 P\n0.495420 0.716387 0.547361 P\n0.925329 0.272353 0.122915 P\n",
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{
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"created_at": "2022-09-04T14:38:50.388257Z",
"updated_at": "2022-09-04T14:38:50.388281Z",
"structure_string": "Sc6 Al16 Os7\n1.0\n7.584929 -0.000000 4.379161\n2.528310 7.151139 4.379161\n-0.000000 -0.000000 8.758321\nSc Al Os\n6 16 7\ndirect\n0.713971 0.713971 0.286029 Sc\n0.286029 0.713971 0.286029 Sc\n0.713971 0.286029 0.286029 Sc\n0.286029 0.286029 0.713971 Sc\n0.713971 0.286029 0.713971 Sc\n0.286029 0.713971 0.713971 Sc\n0.338203 0.338203 0.338203 Al\n0.985391 0.338203 0.338203 Al\n0.338203 0.985391 0.338203 Al\n0.338203 0.338203 0.985391 Al\n0.661797 0.661797 0.661797 Al\n0.014609 0.661797 0.661797 Al\n0.661797 0.014609 0.661797 Al\n0.661797 0.661797 0.014609 Al\n0.637344 0.120886 0.120886 Al\n0.120886 0.637344 0.120886 Al\n0.120886 0.120886 0.637344 Al\n0.879115 0.879114 0.879114 Al\n0.362656 0.879114 0.879114 Al\n0.879115 0.362656 0.879114 Al\n0.879115 0.879114 0.362656 Al\n0.120886 0.120886 0.120886 Al\n0.000000 0.500000 -0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.000000 0.000000 0.500000 Os\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 -0.000000 Os\n0.500000 0.000000 -0.000000 Os\n",
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{
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"created_at": "2022-09-04T14:38:36.281846Z",
"updated_at": "2022-09-04T14:38:36.281877Z",
"structure_string": "Y6 Sb6 O18\n1.0\n3.219726 -5.576730 0.000000\n3.219726 5.576730 0.000000\n0.000000 0.000000 13.230826\nY Sb O\n6 6 18\ndirect\n0.666668 0.333334 0.761968 Y\n0.333334 0.666668 0.261968 Y\n0.666668 0.333334 0.261968 Y\n0.333334 0.666668 0.761968 Y\n0.000000 0.000000 0.231439 Y\n0.000000 0.000000 0.731439 Y\n0.335794 0.335794 0.987299 Sb\n0.335794 0.000000 0.487299 Sb\n0.000000 0.335794 0.487299 Sb\n0.664207 0.000000 0.987299 Sb\n0.664207 0.664207 0.487299 Sb\n0.000000 0.664207 0.987299 Sb\n0.000000 0.644383 0.191660 O\n0.000000 0.707566 0.837022 O\n0.000000 0.292435 0.337022 O\n0.292435 0.000000 0.337022 O\n0.292435 0.292435 0.837022 O\n0.644384 0.644384 0.691660 O\n0.644383 0.000000 0.191660 O\n0.000000 0.355617 0.691660 O\n0.666668 0.333334 0.449095 O\n0.355617 0.355617 0.191660 O\n0.000000 0.000000 0.523497 O\n0.000000 0.000000 0.023496 O\n0.333334 0.666668 0.949095 O\n0.707566 0.000000 0.837022 O\n0.333334 0.666668 0.449095 O\n0.666668 0.333334 0.949095 O\n0.355617 0.000000 0.691660 O\n0.707566 0.707566 0.337022 O\n",
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{
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"structure_string": "Mn8 F32\n1.0\n5.538455 -0.000356 1.908685\n2.769717 9.006001 0.954118\n-0.165760 0.000092 9.469126\nMn F\n8 32\ndirect\n0.610545 0.242503 0.500649 Mn\n0.111204 -0.000656 0.242501 Mn\n0.353048 0.500663 0.257488 Mn\n0.353711 0.257487 -0.000667 Mn\n0.389455 0.757496 0.499351 Mn\n0.888795 0.000655 0.757499 Mn\n0.646952 0.499337 0.742512 Mn\n0.646289 0.742512 0.000667 Mn\n0.923007 0.890911 0.336802 F\n0.150736 0.609090 0.163165 F\n0.259833 0.163147 0.890913 F\n0.686082 0.663166 0.390942 F\n0.076993 0.109088 0.663198 F\n0.849264 0.390910 0.836835 F\n0.146452 0.407434 0.362906 F\n0.509387 0.137053 0.407427 F\n0.916813 0.092571 0.137063 F\n0.313919 0.336834 0.609058 F\n0.053893 0.362939 0.092532 F\n0.490613 0.862947 0.592573 F\n0.083187 0.907428 0.862937 F\n0.740167 0.836852 0.109087 F\n0.605886 0.388529 0.352738 F\n0.394115 0.611470 0.647262 F\n0.494428 0.352757 0.111448 F\n0.347149 0.111479 0.147263 F\n0.853548 0.592566 0.637094 F\n0.041367 0.852754 0.611457 F\n0.505572 0.647242 0.888552 F\n0.652851 0.888520 0.852737 F\n0.607835 0.594251 0.144760 F\n0.752607 0.355262 0.594222 F\n0.702085 0.144726 0.905788 F\n0.346831 0.905757 0.355254 F\n0.392165 0.405748 0.855240 F\n0.247393 0.644737 0.405778 F\n0.297915 0.855273 0.094212 F\n0.653169 0.094242 0.644746 F\n0.958633 0.147245 0.388543 F\n0.946107 0.637061 0.907469 F\n",
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{
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"created_at": "2022-09-04T14:38:08.027079Z",
"updated_at": "2022-09-04T14:38:08.027105Z",
"structure_string": "Ho6 Cu2 Si2 S14\n1.0\n4.914032 -8.511354 -0.000000\n4.914032 8.511354 0.000000\n-0.000000 0.000000 5.680495\nHo Cu Si S\n6 2 2 14\ndirect\n0.357778 0.227630 0.242044 Ho\n0.130149 0.357778 0.742045 Ho\n0.227630 0.869850 0.742045 Ho\n0.772370 0.130149 0.242044 Ho\n0.869850 0.642221 0.242044 Ho\n0.642221 0.772370 0.742045 Ho\n0.000000 0.000000 0.195764 Cu\n0.000000 0.000000 0.695765 Cu\n0.333333 0.666667 0.329114 Si\n0.666667 0.333333 0.829115 Si\n0.163887 0.903398 0.213780 S\n0.903398 0.739511 0.713780 S\n0.666667 0.333333 0.457114 S\n0.333333 0.666667 0.957115 S\n0.477392 0.895674 0.480414 S\n0.895674 0.418282 0.980414 S\n0.581717 0.477392 0.980414 S\n0.096602 0.260489 0.213780 S\n0.104325 0.581717 0.480414 S\n0.522608 0.104325 0.980414 S\n0.739511 0.836112 0.213780 S\n0.418282 0.522608 0.480414 S\n0.836112 0.096602 0.713780 S\n0.260489 0.163887 0.713780 S\n",
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{
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"created_at": "2022-09-04T14:38:52.635944Z",
"updated_at": "2022-09-04T14:38:52.635978Z",
"structure_string": "Er6 Ga2 Ni2 S14\n1.0\n9.437103 0.000000 0.000000\n-4.718552 8.172771 0.000000\n0.000000 -0.000000 6.167127\nEr Ga Ni S\n6 2 2 14\ndirect\n0.840175 0.624483 0.677332 Er\n0.784308 0.159825 0.677332 Er\n0.375517 0.215692 0.677332 Er\n0.159825 0.375517 0.177332 Er\n0.215692 0.840175 0.177332 Er\n0.624483 0.784308 0.177332 Er\n0.333333 0.666667 0.606164 Ga\n0.666667 0.333333 0.106164 Ga\n0.000000 0.000000 0.005979 Ni\n0.000000 0.000000 0.505979 Ni\n0.869241 0.104326 0.270925 S\n0.104326 0.235084 0.770925 S\n0.764916 0.869241 0.770925 S\n0.130759 0.895674 0.770925 S\n0.666667 0.333333 0.472671 S\n0.333333 0.666667 0.972671 S\n0.916862 0.438487 0.945969 S\n0.083138 0.561513 0.445968 S\n0.438487 0.521625 0.445968 S\n0.521625 0.083138 0.945969 S\n0.235084 0.130759 0.270925 S\n0.561513 0.478375 0.945969 S\n0.478375 0.916862 0.445968 S\n0.895674 0.764916 0.270925 S\n",
"nsites": 24,
"nelements": 4,
"elements": [
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],
"chemical_system": "Er-Ga-Ni-S",
"density": 5.967269601587907,
"density_atomic": 0.050456872097648764,
"volume": 475.6537415468997,
"volume_molar": 11.935224102567043,
"formula_full": "Er6 Ga2 Ni2 S14",
"formula_reduced": "Er3GaNiS7",
"formula_anonymous": "ABC3D7",
"energy_above_hull": 1.6926353937499998,
"spacegroup": 173
},
{
"id": "jvasp-11172",
"created_at": "2022-09-04T14:36:48.419587Z",
"updated_at": "2022-09-04T14:36:48.419606Z",
"structure_string": "Th2 P4 S12\n1.0\n6.904697 -0.000000 0.000000\n0.000000 6.904697 0.000000\n0.000000 0.000000 9.977509\nTh P S\n2 4 12\ndirect\n0.000000 0.000000 0.750000 Th\n0.000000 0.000000 0.250000 Th\n0.650458 0.064469 0.000000 P\n0.349542 0.935531 0.000000 P\n0.064469 0.349542 0.500000 P\n0.935531 0.650458 0.500000 P\n0.777321 0.675659 0.330161 S\n0.324341 0.777321 0.830161 S\n0.675659 0.222680 0.830161 S\n0.222680 0.324341 0.330161 S\n0.824970 0.821015 0.000000 S\n0.175030 0.178985 0.000000 S\n0.821015 0.175030 0.500000 S\n0.777321 0.675659 0.669839 S\n0.675659 0.222680 0.169839 S\n0.222680 0.324341 0.669839 S\n0.178985 0.824970 0.500000 S\n0.324341 0.777321 0.169839 S\n",
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"elements": [
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"chemical_system": "P-S-Th",
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"density_atomic": 0.03784087121619543,
"volume": 475.67615177676515,
"volume_molar": 15.914381900971133,
"formula_full": "Th2 P4 S12",
"formula_reduced": "Th(PS3)2",
"formula_anonymous": "AB2C6",
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"spacegroup": 84
}
]
}