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{
"id": "jvasp-43430",
"created_at": "2022-09-04T14:37:41.333246Z",
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"structure_string": "Tl8 Se12 O36\n1.0\n4.558729 0.000000 -0.523856\n0.000000 11.417444 0.000000\n0.000350 0.000000 16.904100\nTl Se O\n8 12 36\ndirect\n0.816133 0.061114 0.705298 Tl\n0.683868 0.561113 0.794701 Tl\n0.266280 0.849913 0.875224 Tl\n0.766280 0.650086 0.375224 Tl\n0.183867 0.938886 0.294702 Tl\n0.233720 0.349914 0.624775 Tl\n0.316133 0.438886 0.205298 Tl\n0.733720 0.150086 0.124775 Tl\n0.275893 0.105595 0.540547 Se\n0.307880 0.821681 0.686426 Se\n0.783641 0.559080 0.587298 Se\n0.807880 0.678318 0.186426 Se\n0.283640 0.940920 0.087299 Se\n0.216360 0.440920 0.412701 Se\n0.724107 0.894405 0.459452 Se\n0.775893 0.394405 0.040547 Se\n0.692120 0.178318 0.313574 Se\n0.716360 0.059080 0.912701 Se\n0.192120 0.321682 0.813574 Se\n0.224107 0.605595 0.959452 Se\n0.029729 0.025925 0.587717 O\n0.790075 0.629853 0.678166 O\n0.686253 0.566147 0.248247 O\n0.288003 0.586465 0.388464 O\n0.892367 0.388373 0.843709 O\n0.970271 0.974075 0.412283 O\n0.290075 0.870146 0.178166 O\n0.711997 0.413535 0.611536 O\n0.654993 0.964845 0.080907 O\n0.788003 0.913534 0.888464 O\n0.529730 0.474075 0.087717 O\n0.571451 0.259748 0.226730 O\n0.845008 0.464845 0.419093 O\n0.813747 0.066147 0.251752 O\n0.313747 0.433852 0.751753 O\n0.071451 0.240252 0.726730 O\n0.928549 0.759747 0.273270 O\n0.400884 0.736398 0.984203 O\n0.107633 0.611626 0.156291 O\n0.709925 0.129853 0.821834 O\n0.997565 0.330749 0.122627 O\n0.502435 0.830749 0.377372 O\n0.470271 0.525925 0.912283 O\n0.607633 0.888373 0.656290 O\n0.345008 0.035154 0.919093 O\n0.392367 0.111627 0.343709 O\n0.428549 0.740252 0.773270 O\n0.002435 0.669251 0.877372 O\n0.209925 0.370147 0.321834 O\n0.211997 0.086465 0.111536 O\n0.154992 0.535154 0.580907 O\n0.497565 0.169251 0.622627 O\n0.186253 0.933852 0.748247 O\n0.099116 0.236398 0.515796 O\n0.900884 0.763602 0.484203 O\n0.599117 0.263602 0.015796 O\n",
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{
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"created_at": "2022-09-04T14:36:02.215495Z",
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"structure_string": "Fe6 P4 H16 O24\n1.0\n10.382884 0.000000 -2.064133\n0.000000 4.702256 0.000000\n-0.121115 0.000000 9.121466\nFe P H O\n6 4 16 24\ndirect\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.668930 0.429007 0.326612 Fe\n0.831070 0.929008 0.673389 Fe\n0.331070 0.570994 0.673389 Fe\n0.168930 0.070993 0.326612 Fe\n0.449974 0.971269 0.238641 P\n0.050026 0.471268 0.761360 P\n0.949974 0.528733 0.238641 P\n0.550026 0.028732 0.761360 P\n0.674995 0.435173 0.614953 H\n0.407555 0.292332 0.445011 H\n0.592445 0.707669 0.554990 H\n0.907554 0.207668 0.445011 H\n0.325005 0.564828 0.385048 H\n0.174995 0.064827 0.614953 H\n0.825005 0.935174 0.385048 H\n0.092446 0.792333 0.554990 H\n0.238845 0.720857 0.911483 H\n0.738844 0.779145 0.911483 H\n0.761155 0.279144 0.088518 H\n0.142896 0.443385 0.057112 H\n0.357104 0.943385 0.942889 H\n0.857104 0.556616 0.942889 H\n0.642896 0.056616 0.057112 H\n0.261156 0.220856 0.088518 H\n0.968331 0.654906 0.635931 O\n0.468331 0.845095 0.635931 O\n0.031669 0.345095 0.364069 O\n0.668783 0.247788 0.101284 O\n0.168783 0.252212 0.101284 O\n0.331217 0.752213 0.898717 O\n0.531669 0.154905 0.364070 O\n0.825272 0.107815 0.451618 O\n0.674727 0.607815 0.548383 O\n0.831217 0.747789 0.898717 O\n0.327054 0.856908 0.286700 O\n0.405564 0.158857 0.094422 O\n0.672946 0.143092 0.713301 O\n0.827054 0.643093 0.286700 O\n0.094436 0.658858 0.905578 O\n0.594436 0.841144 0.905579 O\n0.905564 0.341143 0.094422 O\n0.032234 0.782103 0.201082 O\n0.467766 0.282102 0.798919 O\n0.967766 0.217898 0.798919 O\n0.532234 0.717899 0.201082 O\n0.174728 0.892186 0.548382 O\n0.172946 0.356908 0.713301 O\n0.325273 0.392186 0.451618 O\n",
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{
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"created_at": "2022-09-04T14:35:53.350901Z",
"updated_at": "2022-09-04T14:35:53.350936Z",
"structure_string": "Ca2 Pt3 O8\n1.0\n5.418836 -0.032163 3.158401\n1.799563 5.111397 3.158401\n-0.045709 -0.032163 6.271937\nCa Pt O\n2 3 8\ndirect\n0.855356 0.855358 0.855356 Ca\n0.144643 0.144644 0.144644 Ca\n0.500000 0.000001 0.500000 Pt\n-0.000001 0.500001 0.500000 Pt\n0.500000 0.500001 -0.000000 Pt\n0.603799 0.603800 0.603799 O\n0.396200 0.396201 0.396200 O\n0.112860 0.112861 0.559704 O\n0.112860 0.559704 0.112860 O\n0.559704 0.112861 0.112860 O\n0.887140 0.440298 0.887139 O\n0.887139 0.887141 0.440296 O\n0.440296 0.887141 0.887140 O\n",
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{
"id": "jvasp-11266",
"created_at": "2022-09-04T14:38:09.100046Z",
"updated_at": "2022-09-04T14:38:09.100067Z",
"structure_string": "Mg2 Bi3 O8\n1.0\n5.278741 -0.409840 -2.409528\n-1.020152 6.063135 -3.266211\n-0.980977 -0.426626 6.934420\nMg Bi O\n2 3 8\ndirect\n0.705195 0.672811 0.345622 Mg\n0.294805 0.327188 0.654377 Mg\n0.500000 0.999998 -0.000000 Bi\n0.000000 0.732455 -0.000000 Bi\n0.000000 0.267544 -0.000000 Bi\n0.010428 0.376341 0.752684 O\n0.989570 0.623657 0.247314 O\n-0.016057 0.880578 0.761157 O\n0.016056 0.119420 0.238841 O\n0.467624 0.374702 0.227159 O\n0.467624 0.852456 0.227159 O\n0.532376 0.147542 0.772839 O\n0.532376 0.625295 0.772839 O\n",
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{
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"created_at": "2022-09-04T14:38:16.505532Z",
"updated_at": "2022-09-04T14:38:16.505556Z",
"structure_string": "Mn6 P4 O16\n1.0\n0.000000 5.272623 -0.020696\n6.690621 0.000000 0.000000\n0.000000 -4.437952 -8.896605\nMn P O\n6 4 16\ndirect\n0.781979 0.654270 0.874516 Mn\n0.218020 0.345730 0.125484 Mn\n0.781979 0.845730 0.374516 Mn\n0.500000 0.500000 0.500000 Mn\n0.218020 0.154270 0.625484 Mn\n0.500000 0.000000 0.000000 Mn\n0.843645 0.336255 0.305802 P\n0.843644 0.163745 0.805802 P\n0.156355 0.836255 0.194198 P\n0.156355 0.663745 0.694198 P\n0.131192 0.657225 0.089098 O\n0.737309 0.981733 0.863325 O\n0.262691 0.018267 0.136675 O\n0.737309 0.518267 0.363325 O\n0.370180 0.794491 0.359171 O\n0.629819 0.205509 0.640829 O\n0.143399 0.374371 0.315789 O\n0.262691 0.481733 0.636675 O\n0.868807 0.342775 0.910902 O\n0.370180 0.705509 0.859171 O\n0.629820 0.294491 0.140829 O\n0.131192 0.842775 0.589098 O\n0.856601 0.625629 0.684211 O\n0.856601 0.874371 0.184211 O\n0.143399 0.125629 0.815789 O\n0.868807 0.157225 0.410902 O\n",
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{
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"structure_string": "Li2 Mn3 F8\n1.0\n6.283152 0.000000 0.000000\n-3.141577 1.813790 5.046925\n3.141577 -5.441370 0.000000\nLi Mn F\n2 3 8\ndirect\n0.116705 0.350117 0.116706 Li\n0.883294 0.649882 0.883294 Li\n0.000000 -0.000000 0.500000 Mn\n0.500000 -0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.093590 0.774880 0.093590 F\n0.093590 0.774880 0.587701 F\n0.587701 0.774880 0.093590 F\n0.404377 0.213130 0.404377 F\n0.595622 0.786868 0.595623 F\n0.412299 0.225119 0.906410 F\n0.906410 0.225119 0.412298 F\n0.906410 0.225119 0.906410 F\n",
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"structure_string": "Nb4 Pd6 Se16\n1.0\n3.606989 0.000000 0.000000\n0.000000 10.770274 0.000000\n0.000000 -0.000000 15.330467\nNb Pd Se\n4 6 16\ndirect\n0.500000 0.786288 0.883615 Nb\n0.500000 0.213712 0.116385 Nb\n0.500000 0.286288 0.616386 Nb\n0.500000 0.713712 0.383615 Nb\n0.000000 0.878787 0.283628 Pd\n0.000000 0.378787 0.216373 Pd\n0.000000 0.121213 0.716373 Pd\n0.000000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Pd\n0.000000 0.621212 0.783628 Pd\n0.500000 0.751372 0.716466 Se\n0.500000 0.455213 0.116291 Se\n0.500000 0.544786 0.883709 Se\n0.500000 0.748628 0.216466 Se\n0.500000 0.251372 0.783534 Se\n0.500000 0.248628 0.283534 Se\n0.000000 0.543304 0.342677 Se\n0.000000 0.268779 0.490336 Se\n0.000000 0.043304 0.157323 Se\n0.000000 0.956696 0.842677 Se\n0.000000 0.731220 0.509664 Se\n0.500000 0.044786 0.616292 Se\n0.000000 0.231220 0.990336 Se\n0.000000 0.768779 0.009664 Se\n0.000000 0.456696 0.657323 Se\n0.500000 0.955213 0.383709 Se\n",
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{
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"structure_string": "Zn2 Co3 O8\n1.0\n4.751074 0.192284 -1.126986\n-0.828412 4.923556 -2.652320\n0.238323 -0.190828 5.596705\nZn Co O\n2 3 8\ndirect\n0.605329 0.708857 0.417712 Zn\n0.394669 0.291144 0.582286 Zn\n0.500000 0.999999 -0.000000 Co\n0.999998 0.745798 -0.000001 Co\n0.999998 0.254202 -0.000001 Co\n0.093513 0.395110 0.790220 O\n0.906486 0.604888 0.209778 O\n0.125314 0.900731 0.801461 O\n0.874685 0.099268 0.198536 O\n0.367011 0.339543 0.227819 O\n0.367011 0.888278 0.227820 O\n0.632989 0.111721 0.772178 O\n0.632989 0.660457 0.772179 O\n",
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{
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"created_at": "2022-09-04T14:38:09.966544Z",
"updated_at": "2022-09-04T14:38:09.966571Z",
"structure_string": "Sr3 V2 O8\n1.0\n5.231520 0.006570 5.366772\n2.187252 4.752344 5.366772\n0.010243 0.006570 7.494727\nSr V O\n3 2 8\ndirect\n0.798099 0.798099 0.798101 Sr\n0.201900 0.201900 0.201901 Sr\n0.000000 0.000000 0.000000 Sr\n0.593880 0.593880 0.593881 V\n0.406119 0.406119 0.406120 V\n0.731864 0.230991 0.731865 O\n0.230991 0.731864 0.731865 O\n0.731864 0.731864 0.230992 O\n0.268135 0.769008 0.268136 O\n0.769008 0.268135 0.268136 O\n0.321457 0.321456 0.321457 O\n0.678543 0.678543 0.678544 O\n0.268135 0.268135 0.769009 O\n",
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{
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"created_at": "2022-09-04T14:35:44.523882Z",
"updated_at": "2022-09-04T14:35:44.523908Z",
"structure_string": "Cu6 As4 O16\n1.0\n5.139806 -0.010507 0.000000\n-2.030296 5.097581 0.000000\n0.000000 0.000000 11.716411\nCu As O\n6 4 16\ndirect\n0.244693 0.861415 0.163557 Cu\n0.744693 0.861415 0.336443 Cu\n-0.000000 0.500000 0.500000 Cu\n0.255307 0.138584 0.663557 Cu\n0.500000 0.500000 0.000000 Cu\n0.755307 0.138584 0.836443 Cu\n0.106349 0.732577 0.884909 As\n0.393650 0.267422 0.384909 As\n0.893651 0.267422 0.115091 As\n0.606349 0.732577 0.615091 As\n0.212841 0.276011 0.512727 O\n0.330624 0.007657 0.812991 O\n0.593852 0.456343 0.686206 O\n0.200107 0.219036 0.081890 O\n0.799893 0.780963 0.918110 O\n0.906148 0.543656 0.186206 O\n0.299893 0.780963 0.581890 O\n0.169376 0.992343 0.312991 O\n0.287158 0.723988 0.012727 O\n0.406147 0.543656 0.313794 O\n0.700107 0.219036 0.418110 O\n0.093852 0.456343 0.813794 O\n0.669376 0.992342 0.187009 O\n0.787158 0.723988 0.487272 O\n0.830624 0.007656 0.687009 O\n0.712842 0.276011 0.987272 O\n",
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"volume": 306.72679513496297,
"volume_molar": 7.104430519870885,
"formula_full": "Cu6 As4 O16",
"formula_reduced": "Cu3(AsO4)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 2.0662809884615383,
"spacegroup": 14
},
{
"id": "jvasp-98036",
"created_at": "2022-09-04T14:35:41.862993Z",
"updated_at": "2022-09-04T14:35:41.863019Z",
"structure_string": "Ce3 Si8 Ni2\n1.0\n4.086275 0.000000 -0.643110\n0.000000 4.238032 0.000000\n-0.028258 0.000000 13.123958\nCe Si Ni\n3 8 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.687747 0.500000 0.375495 Ce\n0.312252 0.500000 0.624505 Ce\n0.595315 0.000000 0.190632 Si\n0.404683 0.000000 0.809368 Si\n0.775920 0.000000 0.551843 Si\n0.224078 0.000000 0.448157 Si\n0.902958 0.500000 0.805920 Si\n0.097040 0.500000 0.194080 Si\n0.545733 0.500000 0.091468 Si\n0.454265 0.500000 0.908532 Si\n0.866484 0.000000 0.732972 Ni\n0.133514 0.000000 0.267028 Ni\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Ce",
"Si",
"Ni"
],
"chemical_system": "Ce-Ni-Si",
"density": 5.572283897625289,
"density_atomic": 0.0572181606711571,
"volume": 227.2005923908198,
"volume_molar": 10.524876524099243,
"formula_full": "Ce3 Si8 Ni2",
"formula_reduced": "Ce3(Si4Ni)2",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 3.1388777,
"spacegroup": 65
}
]
}